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 1z7s_1_1 DATA FIRST_RESID 16 DATA SEQUENCE VSQPPSTQST EATSGVNSQE VPALTAVETG ASGQAIPSDV VETRHVVNYK DATA SEQUENCE TRSESCLESF FGRAACVTIL SLTNSSKSGE EKKHFNIWNI TYTDTVQLRR DATA SEQUENCE KLEFFTYSRF DLEMTFVFTE NYPSTASGEV RNQVYQIMYI PPGAPRPSSW DATA SEQUENCE DDYTWQSSSN PSIFYMYGNA PPRMSIPYVG IANAYSHFYD GFARVPLEGE DATA SEQUENCE NTDAGDTFYG LVSINDFGVL AVRAVNRSNP HTIHTSVRVY MKPKHIRCWC DATA SEQUENCE PRPPRAVLYR GEGVDMISSA ILPLTKVDSI TTF 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.092 176.094 -0.003 0.000 1.182 16 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 16 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 17 S N 2.203 117.902 115.700 -0.002 0.000 2.618 17 S HA 0.714 5.184 4.470 -0.000 0.000 0.277 17 S C -1.673 172.929 174.600 0.003 0.000 1.138 17 S CA -0.515 57.685 58.200 0.000 0.000 0.844 17 S CB 2.305 65.504 63.200 -0.001 0.000 1.127 17 S HN 0.663 nan 8.310 nan 0.000 0.474 18 Q N 2.583 122.388 119.800 0.008 0.000 2.372 18 Q HA 0.444 4.784 4.340 -0.000 0.000 0.259 18 Q C -2.457 173.553 176.000 0.017 0.000 0.993 18 Q CA -1.919 53.893 55.803 0.015 0.000 0.854 18 Q CB 1.170 29.923 28.738 0.025 0.000 1.231 18 Q HN 0.460 nan 8.270 nan 0.000 0.462 19 P HA 0.105 nan 4.420 nan 0.000 0.264 19 P C -2.412 174.901 177.300 0.021 0.000 1.183 19 P CA -0.729 62.380 63.100 0.015 0.000 0.763 19 P CB -0.047 31.661 31.700 0.015 0.000 0.807 20 P HA 0.033 nan 4.420 nan 0.000 0.262 20 P C -0.197 177.109 177.300 0.011 0.000 1.199 20 P CA 0.145 63.251 63.100 0.009 0.000 0.763 20 P CB 0.289 31.988 31.700 -0.001 0.000 0.790 21 S N 1.437 117.144 115.700 0.012 0.000 2.672 21 S HA 0.549 5.019 4.470 -0.000 0.000 0.276 21 S C 0.038 174.628 174.600 -0.016 0.000 1.207 21 S CA -0.705 57.499 58.200 0.006 0.000 1.002 21 S CB 0.363 63.570 63.200 0.011 0.000 0.998 21 S HN 0.462 nan 8.310 nan 0.000 0.542 22 T N -0.437 114.103 114.554 -0.024 0.000 2.884 22 T HA 0.256 4.606 4.350 -0.000 0.000 0.298 22 T C 0.162 174.831 174.700 -0.052 0.000 0.998 22 T CA -0.679 61.401 62.100 -0.034 0.000 1.124 22 T CB 0.263 69.112 68.868 -0.031 0.000 0.931 22 T HN 0.769 nan 8.240 nan 0.000 0.531 23 Q N 2.031 121.804 119.800 -0.046 0.000 3.237 23 Q HA -0.085 4.255 4.340 -0.000 0.000 0.397 23 Q C -0.290 175.662 176.000 -0.080 0.000 1.085 23 Q CA 0.455 56.226 55.803 -0.052 0.000 1.207 23 Q CB 0.175 28.889 28.738 -0.040 0.000 1.109 23 Q HN 0.807 nan 8.270 nan 0.000 0.476 24 S N 1.918 117.560 115.700 -0.097 0.000 2.693 24 S HA 0.357 4.827 4.470 -0.000 0.000 0.276 24 S C -0.644 173.880 174.600 -0.126 0.000 1.192 24 S CA -0.661 57.448 58.200 -0.152 0.000 0.994 24 S CB 1.609 64.692 63.200 -0.195 0.000 1.012 24 S HN 0.651 nan 8.310 nan 0.000 0.550 25 T N 2.569 117.020 114.554 -0.172 0.000 2.756 25 T HA 0.302 4.652 4.350 -0.000 0.000 0.290 25 T C -0.201 174.439 174.700 -0.101 0.000 0.985 25 T CA -0.661 61.369 62.100 -0.116 0.000 0.955 25 T CB 0.386 69.191 68.868 -0.106 0.000 0.930 25 T HN 0.654 nan 8.240 nan 0.000 0.451 26 E N 2.270 122.474 120.200 0.006 0.000 2.283 26 E HA 0.633 4.983 4.350 -0.000 0.000 0.278 26 E C -0.156 176.500 176.600 0.094 0.000 1.027 26 E CA -1.093 55.389 56.400 0.135 0.000 0.843 26 E CB 0.900 30.666 29.700 0.109 0.000 1.062 26 E HN 0.551 nan 8.360 nan 0.000 0.401 27 A N 3.113 126.018 122.820 0.141 0.000 2.520 27 A HA 0.350 4.670 4.320 -0.000 0.000 0.245 27 A C 0.392 178.000 177.584 0.040 0.000 1.072 27 A CA 0.423 52.507 52.037 0.078 0.000 0.761 27 A CB 0.023 19.075 19.000 0.086 0.000 1.004 27 A HN 0.794 nan 8.150 nan 0.000 0.499 28 T N -0.452 114.117 114.554 0.024 0.000 2.804 28 T HA 0.839 5.188 4.350 -0.000 0.000 0.290 28 T C 0.135 174.841 174.700 0.010 0.000 1.099 28 T CA 0.029 62.138 62.100 0.014 0.000 1.011 28 T CB 1.678 70.552 68.868 0.010 0.000 1.291 28 T HN 0.680 nan 8.240 nan 0.000 0.523 29 S N -1.432 114.272 115.700 0.006 0.000 3.642 29 S HA 0.806 5.276 4.470 -0.000 0.000 0.312 29 S C 0.849 175.451 174.600 0.003 0.000 1.117 29 S CA -0.352 57.851 58.200 0.005 0.000 1.104 29 S CB 0.333 63.535 63.200 0.004 0.000 1.397 29 S HN 1.210 nan 8.310 nan 0.000 0.756 30 G N 0.216 109.017 108.800 0.003 0.000 2.466 30 G HA2 0.470 4.430 3.960 -0.000 0.000 0.279 30 G HA3 0.470 4.430 3.960 -0.000 0.000 0.279 30 G C -0.513 174.389 174.900 0.002 0.000 1.410 30 G CA 0.415 45.517 45.100 0.002 0.000 1.065 30 G HN 0.984 nan 8.290 nan 0.000 0.547 31 V N -1.408 118.507 119.914 0.002 0.000 3.175 31 V HA 0.527 4.647 4.120 -0.000 0.000 0.264 31 V C -1.318 174.777 176.094 0.002 0.000 1.816 31 V CA -0.463 61.838 62.300 0.002 0.000 0.989 31 V CB 2.093 33.917 31.823 0.002 0.000 1.332 31 V HN 0.949 nan 8.190 nan 0.000 0.466 32 N N 1.233 119.934 118.700 0.002 0.000 2.278 32 N HA 0.084 4.823 4.740 -0.000 0.000 0.239 32 N C -0.255 175.256 175.510 0.002 0.000 1.411 32 N CA 0.650 53.701 53.050 0.002 0.000 0.908 32 N CB 0.664 39.152 38.487 0.002 0.000 1.307 32 N HN 1.013 nan 8.380 nan 0.000 0.522 33 S N -0.426 115.275 115.700 0.002 0.000 2.671 33 S HA 0.301 4.771 4.470 -0.000 0.000 0.272 33 S C 0.934 175.535 174.600 0.002 0.000 1.174 33 S CA -0.249 57.952 58.200 0.002 0.000 1.004 33 S CB 0.978 64.179 63.200 0.001 0.000 1.077 33 S HN 0.179 nan 8.310 nan 0.000 0.553 34 Q N -0.270 119.531 119.800 0.002 0.000 2.280 34 Q HA 0.203 4.543 4.340 -0.000 0.000 0.201 34 Q C -0.522 175.480 176.000 0.002 0.000 0.890 34 Q CA 0.224 56.029 55.803 0.002 0.000 0.947 34 Q CB 0.119 28.858 28.738 0.002 0.000 1.081 34 Q HN 0.657 nan 8.270 nan 0.000 0.502 35 E N 1.754 121.955 120.200 0.002 0.000 2.089 35 E HA 0.166 4.516 4.350 -0.000 0.000 0.284 35 E C -0.736 175.865 176.600 0.002 0.000 1.023 35 E CA -0.369 56.032 56.400 0.002 0.000 0.819 35 E CB 1.323 31.024 29.700 0.002 0.000 1.076 35 E HN -0.007 nan 8.360 nan 0.000 0.396 36 V N 2.071 121.987 119.914 0.003 0.000 2.266 36 V HA 0.311 4.431 4.120 -0.000 0.000 0.271 36 V C -2.288 173.808 176.094 0.003 0.000 1.032 36 V CA -1.773 60.529 62.300 0.003 0.000 0.806 36 V CB 0.920 32.745 31.823 0.003 0.000 1.052 36 V HN 0.468 nan 8.190 nan 0.000 0.449 37 P HA 0.083 nan 4.420 nan 0.000 0.223 37 P C 1.783 179.084 177.300 0.003 0.000 1.151 37 P CA 1.538 64.639 63.100 0.002 0.000 0.787 37 P CB 0.388 32.089 31.700 0.002 0.000 0.788 38 A N -0.294 122.528 122.820 0.003 0.000 1.877 38 A HA -0.081 4.238 4.320 -0.000 0.000 0.216 38 A C 1.156 178.743 177.584 0.004 0.000 1.186 38 A CA 1.009 53.048 52.037 0.004 0.000 0.620 38 A CB -1.234 17.768 19.000 0.004 0.000 0.822 38 A HN 0.123 nan 8.150 nan 0.000 0.443 39 L N -0.711 120.514 121.223 0.004 0.000 2.418 39 L HA 0.527 4.867 4.340 -0.000 0.000 0.265 39 L C 0.507 177.380 176.870 0.005 0.000 1.143 39 L CA -0.018 54.825 54.840 0.005 0.000 0.809 39 L CB 1.220 43.282 42.059 0.005 0.000 1.124 39 L HN 0.410 nan 8.230 nan 0.000 0.456 40 T N 0.324 114.881 114.554 0.006 0.000 2.630 40 T HA 0.716 5.066 4.350 -0.000 0.000 0.300 40 T C -1.944 172.760 174.700 0.007 0.000 1.261 40 T CA 0.063 62.166 62.100 0.006 0.000 1.060 40 T CB 1.674 70.545 68.868 0.006 0.000 1.670 40 T HN 0.723 nan 8.240 nan 0.000 0.473 41 A N 1.335 124.159 122.820 0.007 0.000 2.872 41 A HA 0.610 4.929 4.320 -0.000 0.000 0.305 41 A C 0.786 178.375 177.584 0.009 0.000 1.171 41 A CA -0.061 51.980 52.037 0.008 0.000 0.782 41 A CB 0.675 19.679 19.000 0.008 0.000 1.329 41 A HN 1.067 nan 8.150 nan 0.000 0.432 42 V N 1.465 121.385 119.914 0.010 0.000 3.140 42 V HA -0.172 3.948 4.120 -0.000 0.000 0.269 42 V C 1.951 178.052 176.094 0.012 0.000 1.149 42 V CA 2.675 64.981 62.300 0.011 0.000 1.162 42 V CB -0.585 31.244 31.823 0.011 0.000 0.756 42 V HN 0.874 nan 8.190 nan 0.000 0.523 43 E N 0.364 120.571 120.200 0.011 0.000 2.160 43 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 43 E C 2.304 178.912 176.600 0.013 0.000 0.991 43 E CA 1.772 58.179 56.400 0.012 0.000 0.810 43 E CB -0.544 29.162 29.700 0.011 0.000 0.742 43 E HN 0.892 nan 8.360 nan 0.000 0.466 44 T N -3.139 111.422 114.554 0.012 0.000 2.778 44 T HA -0.150 4.200 4.350 -0.000 0.000 0.269 44 T C 1.799 176.508 174.700 0.015 0.000 1.050 44 T CA 1.319 63.427 62.100 0.013 0.000 1.137 44 T CB -0.382 68.493 68.868 0.012 0.000 0.860 44 T HN 0.360 nan 8.240 nan 0.000 0.468 45 G N 0.780 109.589 108.800 0.016 0.000 2.184 45 G HA2 0.111 4.071 3.960 -0.000 0.000 0.206 45 G HA3 0.111 4.071 3.960 -0.000 0.000 0.206 45 G C 0.161 175.072 174.900 0.019 0.000 0.995 45 G CA -0.122 44.989 45.100 0.019 0.000 0.651 45 G HN 1.215 nan 8.290 nan 0.000 0.511 46 A N 0.656 123.486 122.820 0.016 0.000 2.309 46 A HA 0.819 5.139 4.320 -0.000 0.000 0.298 46 A C 0.851 178.443 177.584 0.014 0.000 1.165 46 A CA 0.741 52.787 52.037 0.015 0.000 0.821 46 A CB 0.684 19.692 19.000 0.012 0.000 1.102 46 A HN 0.997 nan 8.150 nan 0.000 0.500 47 S N 0.738 116.446 115.700 0.013 0.000 2.606 47 S HA 0.436 4.905 4.470 -0.000 0.000 0.257 47 S C 0.959 175.564 174.600 0.009 0.000 1.327 47 S CA 0.069 58.276 58.200 0.012 0.000 0.984 47 S CB 0.519 63.726 63.200 0.012 0.000 0.941 47 S HN 1.140 nan 8.310 nan 0.000 0.576 48 G N -0.138 108.667 108.800 0.008 0.000 2.442 48 G HA2 0.316 4.276 3.960 -0.000 0.000 0.249 48 G HA3 0.316 4.276 3.960 -0.000 0.000 0.249 48 G C 0.250 175.153 174.900 0.004 0.000 1.263 48 G CA -0.339 44.765 45.100 0.006 0.000 0.846 48 G HN 0.564 nan 8.290 nan 0.000 0.555 49 Q N 0.475 120.277 119.800 0.003 0.000 2.353 49 Q HA 0.221 4.561 4.340 -0.000 0.000 0.240 49 Q C 1.623 177.623 176.000 -0.001 0.000 0.868 49 Q CA 0.240 56.043 55.803 0.001 0.000 0.944 49 Q CB 0.199 28.938 28.738 0.001 0.000 1.104 49 Q HN 0.721 nan 8.270 nan 0.000 0.531 50 A N 2.373 125.193 122.820 0.000 0.000 2.644 50 A HA 0.196 4.516 4.320 -0.000 0.000 0.230 50 A C 0.555 178.137 177.584 -0.003 0.000 1.080 50 A CA 0.529 52.565 52.037 -0.001 0.000 0.773 50 A CB -0.294 18.707 19.000 0.001 0.000 1.007 50 A HN 0.436 nan 8.150 nan 0.000 0.512 51 I N -2.624 117.943 120.570 -0.005 0.000 3.102 51 I HA 0.575 4.745 4.170 -0.000 0.000 0.310 51 I C -2.524 173.588 176.117 -0.008 0.000 1.246 51 I CA -2.524 58.772 61.300 -0.008 0.000 0.979 51 I CB 1.549 39.542 38.000 -0.011 0.000 1.267 51 I HN 0.403 nan 8.210 nan 0.000 0.451 52 P HA -0.241 nan 4.420 nan 0.000 0.221 52 P C 1.565 178.861 177.300 -0.007 0.000 1.160 52 P CA 2.621 65.715 63.100 -0.010 0.000 0.933 52 P CB -0.010 31.680 31.700 -0.016 0.000 0.793 53 S N -0.673 115.022 115.700 -0.007 0.000 2.380 53 S HA -0.237 4.233 4.470 -0.000 0.000 0.229 53 S C 1.531 176.131 174.600 -0.001 0.000 1.043 53 S CA 1.831 60.030 58.200 -0.003 0.000 1.038 53 S CB -1.274 61.925 63.200 -0.001 0.000 0.872 53 S HN 0.331 nan 8.310 nan 0.000 0.456 54 D N 0.521 120.921 120.400 -0.002 0.000 2.178 54 D HA -0.027 4.613 4.640 -0.000 0.000 0.202 54 D C 1.876 178.176 176.300 0.000 0.000 0.974 54 D CA 0.930 54.929 54.000 -0.000 0.000 0.841 54 D CB -0.075 40.724 40.800 -0.000 0.000 0.953 54 D HN 0.341 nan 8.370 nan 0.000 0.478 55 V N 0.381 120.294 119.914 -0.000 0.000 2.690 55 V HA 0.022 4.142 4.120 -0.000 0.000 0.240 55 V C 1.102 177.196 176.094 0.000 0.000 1.078 55 V CA 0.465 62.765 62.300 0.001 0.000 1.102 55 V CB 0.667 32.490 31.823 0.001 0.000 0.800 55 V HN 0.036 nan 8.190 nan 0.000 0.479 56 V N -2.250 117.664 119.914 -0.001 0.000 3.181 56 V HA 0.583 4.703 4.120 -0.000 0.000 0.314 56 V C -0.512 175.582 176.094 -0.000 0.000 1.173 56 V CA -1.006 61.293 62.300 -0.001 0.000 1.052 56 V CB 1.796 33.618 31.823 -0.002 0.000 1.123 56 V HN 0.308 nan 8.190 nan 0.000 0.454 57 E N 1.867 122.068 120.200 0.001 0.000 2.223 57 E HA 0.453 4.803 4.350 -0.000 0.000 0.282 57 E C -0.208 176.393 176.600 0.002 0.000 1.046 57 E CA -0.068 56.333 56.400 0.002 0.000 0.857 57 E CB 1.256 30.958 29.700 0.003 0.000 1.055 57 E HN 0.962 nan 8.360 nan 0.000 0.409 58 T N 0.775 115.331 114.554 0.004 0.000 2.949 58 T HA 0.653 5.003 4.350 -0.000 0.000 0.287 58 T C -0.012 174.695 174.700 0.012 0.000 1.034 58 T CA -1.158 60.943 62.100 0.002 0.000 1.018 58 T CB 1.523 70.389 68.868 -0.003 0.000 1.135 58 T HN 0.496 nan 8.240 nan 0.000 0.532 59 R N -0.415 120.091 120.500 0.009 0.000 2.797 59 R HA 0.506 4.846 4.340 -0.000 0.000 0.251 59 R C -0.178 176.146 176.300 0.041 0.000 1.107 59 R CA -1.002 55.115 56.100 0.028 0.000 1.084 59 R CB 0.421 30.730 30.300 0.016 0.000 1.205 59 R HN 0.831 nan 8.270 nan 0.000 0.515 60 H N 0.621 119.679 119.070 -0.020 0.000 2.690 60 H HA 0.371 4.927 4.556 -0.000 0.000 0.314 60 H C -1.220 174.087 175.328 -0.036 0.000 1.069 60 H CA -0.348 55.683 56.048 -0.027 0.000 1.436 60 H CB 0.991 30.740 29.762 -0.023 0.000 1.462 60 H HN 0.301 nan 8.280 nan 0.000 0.511 61 V N 6.505 126.054 119.914 -0.608 0.000 2.569 61 V HA 0.089 4.209 4.120 -0.000 0.000 0.301 61 V C -0.213 175.551 176.094 -0.551 0.000 1.044 61 V CA -0.918 61.115 62.300 -0.445 0.000 0.874 61 V CB 1.760 33.443 31.823 -0.234 0.000 1.002 61 V HN 0.526 nan 8.190 nan 0.000 0.424 62 V N 4.557 124.185 119.914 -0.478 0.000 2.372 62 V HA 0.280 4.400 4.120 -0.000 0.000 0.261 62 V C 0.419 176.108 176.094 -0.674 0.000 1.055 62 V CA -0.315 61.673 62.300 -0.520 0.000 0.930 62 V CB 0.919 32.484 31.823 -0.430 0.000 1.031 62 V HN 0.854 nan 8.190 nan 0.000 0.479 63 N N 3.817 122.206 118.700 -0.520 0.000 2.444 63 N HA 0.228 4.968 4.740 -0.000 0.000 0.271 63 N C -0.132 175.114 175.510 -0.441 0.000 1.069 63 N CA -0.091 52.719 53.050 -0.399 0.000 0.965 63 N CB 1.139 39.504 38.487 -0.204 0.000 1.092 63 N HN 0.516 nan 8.380 nan 0.000 0.476 64 Y N 1.538 121.823 120.300 -0.026 0.000 2.462 64 Y HA 0.271 4.821 4.550 -0.000 0.000 0.253 64 Y C 0.674 176.564 175.900 -0.016 0.000 1.095 64 Y CA -0.159 57.931 58.100 -0.017 0.000 1.283 64 Y CB 0.192 38.644 38.460 -0.014 0.000 1.138 64 Y HN 0.276 nan 8.280 nan 0.000 0.522 65 K N 1.453 121.918 120.400 0.108 0.000 2.469 65 K HA 0.192 4.512 4.320 -0.000 0.000 0.274 65 K C 0.346 176.966 176.600 0.034 0.000 0.983 65 K CA 0.627 56.950 56.287 0.060 0.000 0.974 65 K CB 0.270 32.788 32.500 0.030 0.000 0.913 65 K HN 0.144 nan 8.250 nan 0.000 0.493 66 T N -1.184 113.386 114.554 0.027 0.000 2.900 66 T HA 0.335 4.685 4.350 -0.000 0.000 0.295 66 T C 0.135 174.838 174.700 0.006 0.000 1.044 66 T CA -1.199 60.910 62.100 0.014 0.000 0.995 66 T CB 1.439 70.319 68.868 0.019 0.000 1.072 66 T HN 0.494 nan 8.240 nan 0.000 0.473 67 R N 1.601 122.099 120.500 -0.003 0.000 3.385 67 R HA 0.129 4.469 4.340 -0.000 0.000 0.236 67 R C 1.976 178.275 176.300 -0.002 0.000 1.663 67 R CA 0.280 56.374 56.100 -0.009 0.000 1.444 67 R CB -0.443 29.844 30.300 -0.021 0.000 1.218 67 R HN 0.850 nan 8.270 nan 0.000 0.575 68 S N -0.088 115.616 115.700 0.006 0.000 2.440 68 S HA -0.222 4.248 4.470 -0.000 0.000 0.238 68 S C 1.668 176.280 174.600 0.020 0.000 1.010 68 S CA 1.220 59.427 58.200 0.011 0.000 0.972 68 S CB 0.100 63.308 63.200 0.013 0.000 0.774 68 S HN 0.510 nan 8.310 nan 0.000 0.501 69 E N 0.447 120.660 120.200 0.023 0.000 2.476 69 E HA 0.167 4.517 4.350 -0.000 0.000 0.199 69 E C 0.763 177.398 176.600 0.058 0.000 1.021 69 E CA 0.312 56.736 56.400 0.040 0.000 0.907 69 E CB 0.243 29.964 29.700 0.035 0.000 0.974 69 E HN 0.619 nan 8.360 nan 0.000 0.489 70 S N -0.191 115.524 115.700 0.024 0.000 2.556 70 S HA 0.105 4.575 4.470 -0.000 0.000 0.216 70 S C 0.376 174.979 174.600 0.005 0.000 0.970 70 S CA -0.382 57.812 58.200 -0.010 0.000 0.912 70 S CB -0.067 63.093 63.200 -0.066 0.000 0.790 70 S HN 0.250 nan 8.310 nan 0.000 0.504 71 C N 3.095 122.418 119.300 0.040 0.000 2.648 71 C HA 0.183 4.643 4.460 -0.000 0.000 0.415 71 C C 2.224 177.287 174.990 0.122 0.000 1.366 71 C CA -0.644 58.399 59.018 0.042 0.000 1.756 71 C CB -1.265 26.496 27.740 0.034 0.000 2.549 71 C HN 0.538 nan 8.230 nan 0.000 0.597 72 L N 1.993 123.286 121.223 0.117 0.000 2.085 72 L HA -0.232 4.108 4.340 -0.000 0.000 0.218 72 L C 2.655 179.740 176.870 0.358 0.000 1.080 72 L CA 1.666 56.682 54.840 0.293 0.000 0.776 72 L CB -0.589 41.517 42.059 0.079 0.000 0.891 72 L HN 0.766 nan 8.230 nan 0.000 0.437 73 E N -0.164 120.139 120.200 0.171 0.000 2.153 73 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 73 E C 2.307 179.005 176.600 0.164 0.000 0.988 73 E CA 1.408 57.899 56.400 0.151 0.000 0.811 73 E CB 0.088 29.839 29.700 0.085 0.000 0.746 73 E HN 0.483 nan 8.360 nan 0.000 0.466 74 S N 0.263 116.058 115.700 0.158 0.000 2.388 74 S HA -0.060 4.410 4.470 -0.000 0.000 0.223 74 S C 1.559 176.245 174.600 0.144 0.000 1.034 74 S CA 0.235 58.508 58.200 0.122 0.000 0.963 74 S CB -0.290 62.968 63.200 0.097 0.000 0.827 74 S HN 0.262 nan 8.310 nan 0.000 0.481 75 F N 1.448 121.422 119.950 0.039 0.000 2.216 75 F HA 0.026 4.553 4.527 -0.000 0.000 0.300 75 F C 0.955 176.634 175.800 -0.202 0.000 1.085 75 F CA 0.995 58.950 58.000 -0.074 0.000 1.326 75 F CB -0.204 38.751 39.000 -0.076 0.000 1.027 75 F HN 0.133 nan 8.300 nan 0.000 0.497 76 F N -0.410 119.521 119.950 -0.033 0.000 2.639 76 F HA 0.353 4.880 4.527 -0.000 0.000 0.302 76 F C 1.694 177.417 175.800 -0.129 0.000 1.097 76 F CA 0.069 57.981 58.000 -0.147 0.000 1.294 76 F CB -0.128 38.831 39.000 -0.068 0.000 1.027 76 F HN -0.111 nan 8.300 nan 0.000 0.550 77 G N 1.914 110.737 108.800 0.038 0.000 3.316 77 G HA2 0.347 4.307 3.960 -0.000 0.000 0.255 77 G HA3 0.347 4.307 3.960 -0.000 0.000 0.255 77 G C 0.229 175.106 174.900 -0.038 0.000 0.880 77 G CA -0.108 44.998 45.100 0.010 0.000 1.956 77 G HN -0.093 nan 8.290 nan 0.000 0.634 78 R N -0.206 120.260 120.500 -0.056 0.000 2.643 78 R HA 0.475 4.814 4.340 -0.000 0.000 0.269 78 R C -0.882 175.389 176.300 -0.049 0.000 1.037 78 R CA -0.891 55.170 56.100 -0.065 0.000 0.894 78 R CB 1.566 31.811 30.300 -0.091 0.000 1.238 78 R HN 0.209 nan 8.270 nan 0.000 0.459 79 A N 1.699 124.492 122.820 -0.045 0.000 2.527 79 A HA 0.604 4.924 4.320 -0.000 0.000 0.313 79 A C 0.114 177.758 177.584 0.101 0.000 1.410 79 A CA -0.198 51.834 52.037 -0.009 0.000 1.060 79 A CB -0.082 18.861 19.000 -0.094 0.000 1.137 79 A HN 0.667 nan 8.150 nan 0.000 0.542 80 A N 1.704 124.587 122.820 0.105 0.000 2.310 80 A HA 0.498 4.818 4.320 -0.000 0.000 0.299 80 A C 0.302 177.958 177.584 0.120 0.000 1.147 80 A CA -0.357 51.751 52.037 0.118 0.000 0.818 80 A CB 0.344 19.357 19.000 0.021 0.000 1.096 80 A HN 1.104 nan 8.150 nan 0.000 0.495 81 C N 2.605 121.906 119.300 0.001 0.000 2.576 81 C HA 0.409 4.869 4.460 -0.000 0.000 0.401 81 C C 1.355 176.182 174.990 -0.271 0.000 1.314 81 C CA -0.082 58.643 59.018 -0.488 0.000 1.855 81 C CB -0.818 26.616 27.740 -0.511 0.000 2.537 81 C HN 0.649 nan 8.230 nan 0.000 0.578 82 V N 4.543 124.275 119.914 -0.304 0.000 3.379 82 V HA 0.256 4.376 4.120 -0.000 0.000 0.249 82 V C 1.015 177.004 176.094 -0.175 0.000 1.184 82 V CA 1.050 63.275 62.300 -0.125 0.000 1.106 82 V CB 0.050 31.889 31.823 0.027 0.000 0.826 82 V HN 0.956 nan 8.190 nan 0.000 0.465 83 T N -0.411 113.914 114.554 -0.382 0.000 2.749 83 T HA 0.588 4.938 4.350 -0.000 0.000 0.310 83 T C -2.155 172.269 174.700 -0.461 0.000 1.496 83 T CA -0.317 61.529 62.100 -0.422 0.000 1.006 83 T CB 1.632 70.059 68.868 -0.734 0.000 1.457 83 T HN 0.009 nan 8.240 nan 0.000 0.497 84 I N 3.328 123.688 120.570 -0.351 0.000 2.468 84 I HA 0.441 4.611 4.170 -0.000 0.000 0.285 84 I C -0.581 175.392 176.117 -0.241 0.000 1.039 84 I CA -0.823 60.307 61.300 -0.284 0.000 1.074 84 I CB 1.688 39.583 38.000 -0.176 0.000 1.228 84 I HN 0.388 nan 8.210 nan 0.000 0.436 85 L N 4.097 125.164 121.223 -0.260 0.000 2.344 85 L HA 0.583 4.923 4.340 -0.000 0.000 0.272 85 L C 0.197 177.014 176.870 -0.089 0.000 1.035 85 L CA -0.383 54.366 54.840 -0.151 0.000 0.807 85 L CB 1.999 43.974 42.059 -0.141 0.000 1.237 85 L HN 0.586 nan 8.230 nan 0.000 0.442 86 S N 2.097 117.801 115.700 0.007 0.000 2.599 86 S HA 0.901 5.371 4.470 -0.000 0.000 0.294 86 S C -1.211 173.453 174.600 0.106 0.000 1.094 86 S CA -0.544 57.706 58.200 0.084 0.000 0.931 86 S CB 1.630 64.944 63.200 0.189 0.000 1.093 86 S HN 0.407 nan 8.310 nan 0.000 0.488 87 L N 0.203 121.511 121.223 0.140 0.000 2.794 87 L HA 0.772 5.111 4.340 -0.000 0.000 0.261 87 L C -1.059 175.900 176.870 0.147 0.000 0.989 87 L CA -0.591 54.328 54.840 0.130 0.000 0.900 87 L CB 1.116 43.270 42.059 0.158 0.000 1.473 87 L HN 0.520 nan 8.230 nan 0.000 0.414 88 T N 0.941 115.530 114.554 0.057 0.000 2.937 88 T HA 0.431 4.781 4.350 -0.000 0.000 0.297 88 T C -0.829 173.756 174.700 -0.191 0.000 0.991 88 T CA -0.361 61.743 62.100 0.007 0.000 0.990 88 T CB 1.340 70.226 68.868 0.030 0.000 0.991 88 T HN 0.758 nan 8.240 nan 0.000 0.440 89 N N 2.663 121.191 118.700 -0.287 0.000 2.521 89 N HA 0.236 4.976 4.740 -0.000 0.000 0.236 89 N C -0.834 174.489 175.510 -0.311 0.000 1.067 89 N CA 0.057 52.751 53.050 -0.595 0.000 0.939 89 N CB 0.764 38.901 38.487 -0.582 0.000 1.201 89 N HN 0.550 nan 8.380 nan 0.000 0.511 90 S N 1.026 116.577 115.700 -0.249 0.000 2.600 90 S HA 0.432 4.902 4.470 -0.000 0.000 0.300 90 S C 0.765 175.303 174.600 -0.102 0.000 1.087 90 S CA -0.629 57.496 58.200 -0.125 0.000 0.965 90 S CB 0.897 64.050 63.200 -0.078 0.000 1.089 90 S HN 0.499 nan 8.310 nan 0.000 0.496 91 S N 1.717 117.373 115.700 -0.074 0.000 2.557 91 S HA 0.333 4.803 4.470 -0.000 0.000 0.223 91 S C 0.045 174.619 174.600 -0.044 0.000 0.969 91 S CA -0.490 57.674 58.200 -0.059 0.000 0.927 91 S CB -0.078 63.084 63.200 -0.062 0.000 0.806 91 S HN 0.486 nan 8.310 nan 0.000 0.489 92 K N 2.560 122.935 120.400 -0.042 0.000 2.098 92 K HA 0.397 4.717 4.320 -0.000 0.000 0.257 92 K C 1.513 178.100 176.600 -0.021 0.000 0.999 92 K CA 0.272 56.540 56.287 -0.031 0.000 0.924 92 K CB 0.860 33.342 32.500 -0.031 0.000 1.028 92 K HN 0.280 nan 8.250 nan 0.000 0.466 93 S N 1.323 117.014 115.700 -0.014 0.000 2.433 93 S HA -0.243 4.227 4.470 -0.000 0.000 0.270 93 S C 1.345 175.945 174.600 -0.000 0.000 1.068 93 S CA 1.512 59.710 58.200 -0.005 0.000 1.375 93 S CB -1.207 61.990 63.200 -0.005 0.000 1.255 93 S HN 0.747 nan 8.310 nan 0.000 0.442 94 G N 0.919 109.716 108.800 -0.005 0.000 3.636 94 G HA2 0.483 4.443 3.960 -0.000 0.000 0.260 94 G HA3 0.483 4.443 3.960 -0.000 0.000 0.260 94 G C 0.059 174.951 174.900 -0.014 0.000 1.014 94 G CA -0.437 44.661 45.100 -0.004 0.000 1.797 94 G HN 0.565 nan 8.290 nan 0.000 0.637 95 E N 0.328 120.519 120.200 -0.015 0.000 2.968 95 E HA 0.062 4.412 4.350 -0.000 0.000 0.202 95 E C 0.379 176.965 176.600 -0.024 0.000 0.979 95 E CA -0.199 56.182 56.400 -0.031 0.000 1.192 95 E CB 0.699 30.373 29.700 -0.044 0.000 1.059 95 E HN 0.349 nan 8.360 nan 0.000 0.470 96 E N 0.818 121.023 120.200 0.009 0.000 2.162 96 E HA -0.031 4.319 4.350 -0.000 0.000 0.193 96 E C 1.776 178.421 176.600 0.075 0.000 0.953 96 E CA 0.644 57.082 56.400 0.064 0.000 0.849 96 E CB 0.202 29.974 29.700 0.121 0.000 0.810 96 E HN 0.293 nan 8.360 nan 0.000 0.470 97 K N 0.781 121.171 120.400 -0.016 0.000 2.362 97 K HA -0.014 4.306 4.320 -0.000 0.000 0.200 97 K C 1.816 178.258 176.600 -0.264 0.000 1.046 97 K CA 0.913 57.089 56.287 -0.185 0.000 0.952 97 K CB 0.095 32.520 32.500 -0.126 0.000 0.753 97 K HN -0.183 nan 8.250 nan 0.000 0.466 98 K N 0.470 120.805 120.400 -0.108 0.000 2.365 98 K HA -0.009 4.310 4.320 -0.000 0.000 0.197 98 K C 1.609 178.192 176.600 -0.028 0.000 1.042 98 K CA 0.448 56.689 56.287 -0.076 0.000 0.987 98 K CB -0.066 32.401 32.500 -0.055 0.000 0.779 98 K HN 0.228 nan 8.250 nan 0.000 0.484 99 H N -0.289 118.731 119.070 -0.084 0.000 2.567 99 H HA -0.019 4.537 4.556 -0.000 0.000 0.276 99 H C -0.557 174.913 175.328 0.237 0.000 1.016 99 H CA 0.771 56.789 56.048 -0.051 0.000 1.186 99 H CB -0.003 29.560 29.762 -0.331 0.000 1.351 99 H HN 0.091 nan 8.280 nan 0.000 0.605 100 F N -1.853 118.266 119.950 0.282 0.000 2.817 100 F HA 0.441 4.968 4.527 -0.000 0.000 0.317 100 F C -1.919 174.047 175.800 0.277 0.000 1.168 100 F CA -1.427 56.761 58.000 0.314 0.000 0.911 100 F CB 1.058 40.292 39.000 0.389 0.000 1.337 100 F HN -0.193 nan 8.300 nan 0.000 0.464 101 N N 0.707 119.885 118.700 0.797 0.000 2.504 101 N HA 0.523 5.263 4.740 -0.000 0.000 0.268 101 N C -2.224 173.623 175.510 0.562 0.000 1.184 101 N CA -0.418 52.934 53.050 0.503 0.000 0.875 101 N CB 2.716 41.371 38.487 0.279 0.000 1.630 101 N HN 0.796 nan 8.380 nan 0.000 0.486 102 I N 1.982 122.812 120.570 0.433 0.000 2.410 102 I HA 0.323 4.493 4.170 -0.000 0.000 0.286 102 I C -0.987 175.320 176.117 0.316 0.000 1.009 102 I CA -0.749 60.759 61.300 0.346 0.000 1.111 102 I CB 1.523 39.698 38.000 0.292 0.000 1.262 102 I HN 0.462 nan 8.210 nan 0.000 0.443 103 W N 7.669 129.039 121.300 0.116 0.000 2.520 103 W HA 0.400 5.060 4.660 -0.000 0.000 0.323 103 W C -0.378 176.188 176.519 0.077 0.000 1.062 103 W CA -0.799 56.595 57.345 0.082 0.000 1.215 103 W CB 1.136 30.640 29.460 0.074 0.000 1.340 103 W HN 0.382 nan 8.180 nan 0.000 0.516 104 N N 5.061 123.328 118.700 -0.721 0.000 2.422 104 N HA 0.202 4.942 4.740 -0.000 0.000 0.264 104 N C -0.368 174.256 175.510 -1.476 0.000 1.063 104 N CA -0.399 52.194 53.050 -0.761 0.000 0.959 104 N CB 0.512 38.748 38.487 -0.419 0.000 1.087 104 N HN 0.248 nan 8.380 nan 0.000 0.483 105 I N 2.696 122.647 120.570 -1.032 0.000 2.662 105 I HA 0.135 4.305 4.170 -0.000 0.000 0.285 105 I C 0.924 176.741 176.117 -0.500 0.000 1.161 105 I CA 0.669 61.411 61.300 -0.930 0.000 1.415 105 I CB -0.899 36.990 38.000 -0.184 0.000 1.385 105 I HN 0.575 nan 8.210 nan 0.000 0.552 106 T N 5.904 120.272 114.554 -0.311 0.000 2.726 106 T HA 0.299 4.649 4.350 -0.000 0.000 0.314 106 T C -0.289 174.519 174.700 0.181 0.000 1.836 106 T CA -0.484 61.569 62.100 -0.078 0.000 0.999 106 T CB 0.507 69.196 68.868 -0.298 0.000 1.800 106 T HN 0.460 nan 8.240 nan 0.000 0.507 107 Y N -0.296 120.066 120.300 0.104 0.000 2.531 107 Y HA 0.350 4.900 4.550 -0.000 0.000 0.249 107 Y C 1.843 177.747 175.900 0.007 0.000 1.168 107 Y CA 0.507 58.667 58.100 0.100 0.000 1.226 107 Y CB -0.562 37.952 38.460 0.090 0.000 1.177 107 Y HN 0.566 nan 8.280 nan 0.000 0.527 108 T N -3.951 110.359 114.554 -0.405 0.000 3.088 108 T HA -0.039 4.311 4.350 -0.000 0.000 0.259 108 T C 0.828 175.428 174.700 -0.166 0.000 1.122 108 T CA 0.874 62.755 62.100 -0.364 0.000 1.095 108 T CB -0.297 68.307 68.868 -0.440 0.000 0.930 108 T HN 0.165 nan 8.240 nan 0.000 0.508 109 D N 2.337 122.720 120.400 -0.030 0.000 2.263 109 D HA 0.010 4.650 4.640 -0.000 0.000 0.208 109 D C 1.478 177.768 176.300 -0.015 0.000 0.971 109 D CA 1.450 55.466 54.000 0.026 0.000 0.867 109 D CB -0.058 40.830 40.800 0.146 0.000 0.929 109 D HN 0.746 nan 8.370 nan 0.000 0.492 110 T N -3.705 110.835 114.554 -0.023 0.000 2.724 110 T HA 0.486 4.836 4.350 -0.000 0.000 0.274 110 T C 0.962 175.644 174.700 -0.029 0.000 0.984 110 T CA -0.139 61.949 62.100 -0.021 0.000 1.024 110 T CB 1.572 70.429 68.868 -0.018 0.000 1.320 110 T HN -0.137 nan 8.240 nan 0.000 0.555 111 V N -2.420 117.507 119.914 0.021 0.000 3.480 111 V HA 0.251 4.371 4.120 -0.000 0.000 0.263 111 V C 2.179 178.341 176.094 0.113 0.000 1.442 111 V CA 0.050 62.396 62.300 0.077 0.000 1.053 111 V CB -0.729 31.216 31.823 0.204 0.000 0.846 111 V HN 0.780 nan 8.190 nan 0.000 0.440 112 Q N 0.664 120.503 119.800 0.066 0.000 1.942 112 Q HA -0.155 4.185 4.340 -0.000 0.000 0.203 112 Q C 2.282 178.306 176.000 0.040 0.000 0.987 112 Q CA 2.284 58.115 55.803 0.047 0.000 0.844 112 Q CB -0.376 28.371 28.738 0.016 0.000 0.911 112 Q HN 0.582 nan 8.270 nan 0.000 0.423 113 L N 1.325 122.567 121.223 0.032 0.000 2.012 113 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 113 L C 2.447 179.369 176.870 0.087 0.000 1.073 113 L CA 1.919 56.775 54.840 0.028 0.000 0.748 113 L CB -0.862 41.221 42.059 0.040 0.000 0.891 113 L HN 0.162 nan 8.230 nan 0.000 0.431 114 R N -0.400 120.191 120.500 0.151 0.000 2.133 114 R HA -0.272 4.068 4.340 -0.000 0.000 0.245 114 R C 2.592 179.007 176.300 0.191 0.000 1.137 114 R CA 2.277 58.514 56.100 0.228 0.000 0.947 114 R CB -0.489 29.875 30.300 0.107 0.000 0.865 114 R HN 0.436 nan 8.270 nan 0.000 0.437 115 R N 0.549 121.174 120.500 0.207 0.000 2.083 115 R HA -0.179 4.161 4.340 -0.000 0.000 0.237 115 R C 2.174 178.552 176.300 0.130 0.000 1.137 115 R CA 2.263 58.486 56.100 0.205 0.000 0.951 115 R CB -0.088 30.303 30.300 0.153 0.000 0.851 115 R HN 0.295 nan 8.270 nan 0.000 0.434 116 K N 0.294 120.798 120.400 0.174 0.000 1.991 116 K HA -0.161 4.158 4.320 -0.000 0.000 0.212 116 K C 2.209 179.131 176.600 0.536 0.000 1.049 116 K CA 1.748 58.233 56.287 0.329 0.000 0.932 116 K CB -0.346 32.096 32.500 -0.097 0.000 0.717 116 K HN 0.149 nan 8.250 nan 0.000 0.441 117 L N 1.059 122.591 121.223 0.515 0.000 2.043 117 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 117 L C 2.246 179.372 176.870 0.426 0.000 1.075 117 L CA 1.236 56.436 54.840 0.599 0.000 0.752 117 L CB -0.352 41.728 42.059 0.034 0.000 0.891 117 L HN 0.230 nan 8.230 nan 0.000 0.432 118 E N -0.623 119.728 120.200 0.251 0.000 2.510 118 E HA -0.198 4.152 4.350 -0.000 0.000 0.202 118 E C 1.651 178.351 176.600 0.166 0.000 1.072 118 E CA 0.457 57.043 56.400 0.309 0.000 0.883 118 E CB -0.038 29.860 29.700 0.330 0.000 0.818 118 E HN 0.313 nan 8.360 nan 0.000 0.548 119 F N -0.730 119.197 119.950 -0.038 0.000 2.456 119 F HA 0.125 4.652 4.527 -0.000 0.000 0.298 119 F C 0.063 175.490 175.800 -0.621 0.000 1.104 119 F CA 0.513 58.252 58.000 -0.435 0.000 1.435 119 F CB 0.324 38.838 39.000 -0.810 0.000 1.078 119 F HN -0.113 nan 8.300 nan 0.000 0.546 120 F N -1.640 118.565 119.950 0.424 0.000 2.546 120 F HA 0.317 4.844 4.527 -0.000 0.000 0.320 120 F C 1.330 177.186 175.800 0.093 0.000 1.076 120 F CA -1.139 57.011 58.000 0.251 0.000 0.928 120 F CB 0.684 39.855 39.000 0.286 0.000 1.189 120 F HN -0.445 nan 8.300 nan 0.000 0.465 121 T N -0.068 114.502 114.554 0.026 0.000 2.737 121 T HA -0.091 4.258 4.350 -0.000 0.000 0.265 121 T C -0.296 174.135 174.700 -0.447 0.000 1.038 121 T CA 1.624 63.465 62.100 -0.431 0.000 1.144 121 T CB -0.249 68.264 68.868 -0.590 0.000 0.866 121 T HN 0.339 nan 8.240 nan 0.000 0.434 122 Y N 0.313 120.709 120.300 0.160 0.000 2.536 122 Y HA 0.614 5.164 4.550 -0.000 0.000 0.347 122 Y C 0.145 176.160 175.900 0.191 0.000 1.000 122 Y CA -1.411 56.746 58.100 0.094 0.000 1.051 122 Y CB 1.947 40.452 38.460 0.075 0.000 1.259 122 Y HN 0.075 nan 8.280 nan 0.000 0.468 123 S N 1.585 117.457 115.700 0.287 0.000 2.596 123 S HA 0.835 5.305 4.470 -0.000 0.000 0.270 123 S C -1.564 173.231 174.600 0.326 0.000 1.155 123 S CA -1.075 57.327 58.200 0.337 0.000 0.827 123 S CB 2.677 66.014 63.200 0.227 0.000 1.130 123 S HN 0.828 nan 8.310 nan 0.000 0.467 124 R N 0.811 121.451 120.500 0.232 0.000 2.522 124 R HA 0.711 5.051 4.340 -0.000 0.000 0.283 124 R C -1.692 174.606 176.300 -0.003 0.000 1.074 124 R CA -0.680 55.366 56.100 -0.090 0.000 0.925 124 R CB 0.982 31.237 30.300 -0.076 0.000 1.205 124 R HN 0.924 nan 8.270 nan 0.000 0.436 125 F N -0.453 119.544 119.950 0.079 0.000 2.858 125 F HA 0.523 5.049 4.527 -0.000 0.000 0.319 125 F C -1.679 174.193 175.800 0.121 0.000 1.166 125 F CA -1.342 56.706 58.000 0.080 0.000 0.899 125 F CB 0.764 39.792 39.000 0.048 0.000 1.332 125 F HN 0.229 nan 8.300 nan 0.000 0.461 126 D N 0.995 121.627 120.400 0.385 0.000 2.268 126 D HA 0.598 5.237 4.640 -0.000 0.000 0.249 126 D C -1.377 175.083 176.300 0.266 0.000 1.008 126 D CA -0.127 53.995 54.000 0.205 0.000 0.939 126 D CB 2.393 43.182 40.800 -0.018 0.000 1.170 126 D HN 0.553 nan 8.370 nan 0.000 0.468 127 L N 0.832 122.152 121.223 0.160 0.000 2.386 127 L HA 0.316 4.656 4.340 -0.000 0.000 0.271 127 L C -0.601 176.268 176.870 -0.001 0.000 0.993 127 L CA -0.496 54.414 54.840 0.117 0.000 0.819 127 L CB 1.845 44.021 42.059 0.195 0.000 1.294 127 L HN 0.317 nan 8.230 nan 0.000 0.414 128 E N 5.309 125.484 120.200 -0.041 0.000 2.102 128 E HA 0.355 4.705 4.350 -0.000 0.000 0.263 128 E C -1.222 175.321 176.600 -0.095 0.000 0.894 128 E CA -0.659 55.700 56.400 -0.068 0.000 0.746 128 E CB 0.833 30.485 29.700 -0.080 0.000 1.129 128 E HN 0.536 nan 8.360 nan 0.000 0.416 129 M N 2.875 122.395 119.600 -0.132 0.000 2.216 129 M HA 0.295 4.774 4.480 -0.000 0.000 0.356 129 M C -0.486 175.562 176.300 -0.420 0.000 1.205 129 M CA -0.166 54.955 55.300 -0.299 0.000 1.122 129 M CB 1.242 33.669 32.600 -0.289 0.000 1.571 129 M HN 0.394 nan 8.290 nan 0.000 0.464 130 T N 3.128 117.344 114.554 -0.564 0.000 2.921 130 T HA 0.700 5.050 4.350 -0.000 0.000 0.297 130 T C -1.008 173.392 174.700 -0.500 0.000 1.013 130 T CA -0.488 61.366 62.100 -0.410 0.000 0.990 130 T CB 1.146 69.886 68.868 -0.212 0.000 1.023 130 T HN 0.291 nan 8.240 nan 0.000 0.447 131 F N 1.256 121.250 119.950 0.074 0.000 2.520 131 F HA 0.676 5.203 4.527 -0.000 0.000 0.322 131 F C -0.264 175.576 175.800 0.067 0.000 1.103 131 F CA -1.204 56.848 58.000 0.086 0.000 0.926 131 F CB 1.863 40.941 39.000 0.130 0.000 1.154 131 F HN 0.222 nan 8.300 nan 0.000 0.453 132 V N 4.024 124.097 119.914 0.265 0.000 2.407 132 V HA 0.399 4.519 4.120 -0.000 0.000 0.291 132 V C -0.770 175.394 176.094 0.117 0.000 1.018 132 V CA -0.827 61.585 62.300 0.188 0.000 0.842 132 V CB 1.031 32.967 31.823 0.188 0.000 0.996 132 V HN 0.447 nan 8.190 nan 0.000 0.426 133 F N 2.622 122.609 119.950 0.061 0.000 2.399 133 F HA 0.695 5.222 4.527 -0.000 0.000 0.334 133 F C 0.744 176.688 175.800 0.240 0.000 1.097 133 F CA -0.551 57.517 58.000 0.113 0.000 1.076 133 F CB 2.165 41.302 39.000 0.229 0.000 1.162 133 F HN 0.510 nan 8.300 nan 0.000 0.495 134 T N -0.074 114.644 114.554 0.274 0.000 3.078 134 T HA 0.415 4.765 4.350 -0.000 0.000 0.328 134 T C -0.937 173.772 174.700 0.015 0.000 0.987 134 T CA -1.030 61.209 62.100 0.231 0.000 1.049 134 T CB 0.612 69.538 68.868 0.098 0.000 1.011 134 T HN 0.633 nan 8.240 nan 0.000 0.463 135 E N 3.288 123.440 120.200 -0.081 0.000 2.248 135 E HA 0.677 5.027 4.350 -0.000 0.000 0.272 135 E C -0.454 176.008 176.600 -0.231 0.000 1.008 135 E CA -0.990 55.247 56.400 -0.272 0.000 0.856 135 E CB 1.201 30.629 29.700 -0.453 0.000 1.120 135 E HN 0.745 nan 8.360 nan 0.000 0.397 136 N N -0.081 118.485 118.700 -0.224 0.000 2.934 136 N HA 0.246 4.986 4.740 -0.000 0.000 0.253 136 N C -1.888 173.532 175.510 -0.151 0.000 1.466 136 N CA -0.849 52.090 53.050 -0.185 0.000 0.858 136 N CB 0.619 39.101 38.487 -0.008 0.000 1.459 136 N HN 0.497 nan 8.380 nan 0.000 0.532 137 Y N -0.255 120.066 120.300 0.035 0.000 2.326 137 Y HA 0.377 4.927 4.550 -0.000 0.000 0.337 137 Y C -1.450 174.472 175.900 0.036 0.000 1.023 137 Y CA -1.505 56.611 58.100 0.028 0.000 1.143 137 Y CB 1.440 39.898 38.460 -0.003 0.000 1.183 137 Y HN 0.569 nan 8.280 nan 0.000 0.485 138 P HA -0.106 nan 4.420 nan 0.000 0.203 138 P C 0.466 177.804 177.300 0.063 0.000 1.202 138 P CA 0.959 64.113 63.100 0.090 0.000 0.917 138 P CB 0.050 31.779 31.700 0.048 0.000 0.750 139 S N -1.271 114.457 115.700 0.047 0.000 2.298 139 S HA 0.090 4.560 4.470 -0.000 0.000 0.245 139 S C 1.157 175.764 174.600 0.011 0.000 1.230 139 S CA 0.207 58.420 58.200 0.022 0.000 1.009 139 S CB -1.130 62.078 63.200 0.012 0.000 1.019 139 S HN 0.046 nan 8.310 nan 0.000 0.459 140 T N 1.016 115.566 114.554 -0.006 0.000 3.219 140 T HA 0.371 4.721 4.350 -0.000 0.000 0.249 140 T C 0.915 175.581 174.700 -0.058 0.000 1.099 140 T CA 0.380 62.460 62.100 -0.034 0.000 0.988 140 T CB -0.531 68.323 68.868 -0.024 0.000 0.999 140 T HN 0.737 nan 8.240 nan 0.000 0.550 141 A N 1.534 124.341 122.820 -0.022 0.000 2.478 141 A HA 0.238 4.558 4.320 -0.000 0.000 0.239 141 A C 1.466 178.882 177.584 -0.280 0.000 1.480 141 A CA -0.160 51.915 52.037 0.063 0.000 1.308 141 A CB -0.685 18.403 19.000 0.146 0.000 0.899 141 A HN 0.289 nan 8.150 nan 0.000 0.600 142 S N 0.421 115.844 115.700 -0.461 0.000 3.870 142 S HA 0.368 4.838 4.470 -0.000 0.000 0.198 142 S C 1.014 175.059 174.600 -0.925 0.000 1.336 142 S CA 0.210 57.895 58.200 -0.859 0.000 1.049 142 S CB -0.998 61.930 63.200 -0.454 0.000 1.412 142 S HN 0.731 nan 8.310 nan 0.000 0.448 143 G N 0.896 108.893 108.800 -1.339 0.000 2.945 143 G HA2 0.506 4.466 3.960 -0.000 0.000 0.156 143 G HA3 0.506 4.466 3.960 -0.000 0.000 0.156 143 G C -0.872 173.680 174.900 -0.579 0.000 1.375 143 G CA -0.469 43.847 45.100 -1.307 0.000 1.039 143 G HN 0.464 nan 8.290 nan 0.000 0.586 144 E N -0.768 119.306 120.200 -0.210 0.000 2.204 144 E HA 0.529 4.879 4.350 -0.000 0.000 0.276 144 E C -0.634 176.047 176.600 0.135 0.000 0.974 144 E CA -0.226 56.192 56.400 0.029 0.000 0.815 144 E CB 1.749 31.478 29.700 0.048 0.000 1.119 144 E HN 0.585 nan 8.360 nan 0.000 0.393 145 V N 1.733 121.720 119.914 0.122 0.000 2.789 145 V HA 0.581 4.701 4.120 -0.000 0.000 0.300 145 V C -0.234 175.887 176.094 0.045 0.000 1.184 145 V CA -1.320 61.037 62.300 0.095 0.000 0.930 145 V CB 1.498 33.392 31.823 0.118 0.000 1.041 145 V HN 0.480 nan 8.190 nan 0.000 0.430 146 R N 2.043 122.554 120.500 0.019 0.000 2.919 146 R HA 0.235 4.575 4.340 -0.000 0.000 0.284 146 R C 0.298 176.586 176.300 -0.021 0.000 1.104 146 R CA -0.320 55.781 56.100 0.002 0.000 1.207 146 R CB 0.031 30.328 30.300 -0.004 0.000 1.162 146 R HN 0.964 nan 8.270 nan 0.000 0.561 147 N N 1.132 119.820 118.700 -0.020 0.000 2.518 147 N HA -0.057 4.683 4.740 -0.000 0.000 0.266 147 N C -0.726 174.737 175.510 -0.077 0.000 1.196 147 N CA 0.204 53.236 53.050 -0.029 0.000 0.947 147 N CB 0.678 39.166 38.487 0.002 0.000 1.098 147 N HN 0.114 nan 8.380 nan 0.000 0.450 148 Q N 1.380 121.109 119.800 -0.117 0.000 2.259 148 Q HA 0.327 4.667 4.340 -0.000 0.000 0.249 148 Q C -0.841 174.995 176.000 -0.273 0.000 0.914 148 Q CA -0.421 55.227 55.803 -0.259 0.000 0.904 148 Q CB 1.574 30.091 28.738 -0.369 0.000 1.213 148 Q HN 0.346 nan 8.270 nan 0.000 0.428 149 V N 4.395 124.095 119.914 -0.357 0.000 2.376 149 V HA 0.288 4.408 4.120 -0.000 0.000 0.287 149 V C -0.921 175.029 176.094 -0.240 0.000 1.015 149 V CA -0.656 61.528 62.300 -0.193 0.000 0.834 149 V CB 0.360 32.150 31.823 -0.055 0.000 1.001 149 V HN 0.596 nan 8.190 nan 0.000 0.428 150 Y N 2.411 122.718 120.300 0.012 0.000 2.392 150 Y HA 0.617 5.167 4.550 -0.000 0.000 0.323 150 Y C 0.469 176.470 175.900 0.167 0.000 1.291 150 Y CA -0.578 57.587 58.100 0.108 0.000 1.345 150 Y CB 0.968 39.466 38.460 0.062 0.000 1.320 150 Y HN 0.507 nan 8.280 nan 0.000 0.518 151 Q N 1.786 121.785 119.800 0.331 0.000 2.285 151 Q HA 0.531 4.871 4.340 -0.000 0.000 0.269 151 Q C -1.915 174.185 176.000 0.165 0.000 1.030 151 Q CA -0.452 55.394 55.803 0.071 0.000 0.788 151 Q CB 1.438 30.210 28.738 0.056 0.000 1.266 151 Q HN 0.738 nan 8.270 nan 0.000 0.438 152 I N 4.432 125.003 120.570 0.003 0.000 2.355 152 I HA 0.392 4.561 4.170 -0.000 0.000 0.288 152 I C -0.362 175.747 176.117 -0.014 0.000 0.999 152 I CA -0.526 60.781 61.300 0.012 0.000 1.163 152 I CB 1.617 39.503 38.000 -0.190 0.000 1.316 152 I HN 0.576 nan 8.210 nan 0.000 0.454 153 M N 7.241 126.856 119.600 0.025 0.000 2.243 153 M HA 0.364 4.844 4.480 -0.000 0.000 0.324 153 M C -1.582 174.737 176.300 0.031 0.000 1.031 153 M CA -0.751 54.524 55.300 -0.041 0.000 0.949 153 M CB 1.650 34.121 32.600 -0.215 0.000 1.615 153 M HN 0.529 nan 8.290 nan 0.000 0.430 154 Y N 6.735 127.004 120.300 -0.052 0.000 2.404 154 Y HA 0.475 5.025 4.550 -0.000 0.000 0.344 154 Y C -1.254 174.607 175.900 -0.065 0.000 0.995 154 Y CA -0.785 57.303 58.100 -0.019 0.000 1.201 154 Y CB 0.349 38.824 38.460 0.026 0.000 1.151 154 Y HN 0.608 nan 8.280 nan 0.000 0.517 155 I N 10.319 130.628 120.570 -0.434 0.000 2.388 155 I HA 0.298 4.468 4.170 -0.000 0.000 0.281 155 I C -2.332 173.418 176.117 -0.611 0.000 1.046 155 I CA -2.095 58.918 61.300 -0.478 0.000 1.187 155 I CB 0.834 38.656 38.000 -0.296 0.000 1.351 155 I HN 0.484 nan 8.210 nan 0.000 0.472 156 P HA 0.116 nan 4.420 nan 0.000 0.270 156 P C -2.449 174.703 177.300 -0.247 0.000 1.223 156 P CA -1.057 61.728 63.100 -0.524 0.000 0.785 156 P CB -0.182 31.287 31.700 -0.386 0.000 0.923 157 P HA 0.069 nan 4.420 nan 0.000 0.262 157 P C 0.899 178.151 177.300 -0.082 0.000 1.199 157 P CA 1.533 64.583 63.100 -0.083 0.000 0.763 157 P CB -0.205 31.474 31.700 -0.036 0.000 0.790 158 G N 2.508 111.260 108.800 -0.081 0.000 2.278 158 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.210 158 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.210 158 G C 0.363 175.215 174.900 -0.081 0.000 1.000 158 G CA -0.070 44.989 45.100 -0.068 0.000 0.635 158 G HN 0.803 nan 8.290 nan 0.000 0.495 159 A N 2.149 124.899 122.820 -0.116 0.000 2.388 159 A HA 0.680 5.000 4.320 -0.000 0.000 0.257 159 A C -1.284 176.228 177.584 -0.119 0.000 1.095 159 A CA -0.510 51.447 52.037 -0.134 0.000 0.791 159 A CB 0.098 18.983 19.000 -0.191 0.000 1.029 159 A HN 0.331 nan 8.150 nan 0.000 0.489 160 P HA 0.162 nan 4.420 nan 0.000 0.268 160 P C -0.707 176.531 177.300 -0.102 0.000 1.204 160 P CA 0.195 63.262 63.100 -0.056 0.000 0.768 160 P CB 0.549 32.252 31.700 0.006 0.000 0.842 161 R N 3.558 124.018 120.500 -0.066 0.000 2.540 161 R HA 0.421 4.761 4.340 -0.000 0.000 0.287 161 R C -1.955 174.297 176.300 -0.080 0.000 0.980 161 R CA -2.083 53.952 56.100 -0.107 0.000 0.966 161 R CB 0.583 30.853 30.300 -0.050 0.000 1.106 161 R HN 0.441 nan 8.270 nan 0.000 0.480 162 P HA -0.008 nan 4.420 nan 0.000 0.264 162 P C -0.343 176.988 177.300 0.051 0.000 1.193 162 P CA 0.274 63.285 63.100 -0.148 0.000 0.763 162 P CB 1.135 32.594 31.700 -0.402 0.000 0.810 163 S N 1.677 117.465 115.700 0.146 0.000 2.355 163 S HA 0.016 4.486 4.470 -0.000 0.000 0.216 163 S C 1.098 175.953 174.600 0.424 0.000 1.037 163 S CA 0.597 58.935 58.200 0.231 0.000 0.955 163 S CB -0.262 63.011 63.200 0.122 0.000 0.877 163 S HN 0.751 nan 8.310 nan 0.000 0.488 164 S N 1.337 117.251 115.700 0.358 0.000 2.689 164 S HA 0.349 4.819 4.470 -0.000 0.000 0.306 164 S C 0.497 175.350 174.600 0.422 0.000 1.104 164 S CA -0.920 57.579 58.200 0.498 0.000 0.973 164 S CB 0.650 63.993 63.200 0.239 0.000 1.121 164 S HN 0.660 nan 8.310 nan 0.000 0.523 165 W N 1.915 123.480 121.300 0.441 0.000 2.747 165 W HA 0.073 4.733 4.660 -0.000 0.000 0.244 165 W C -0.762 175.476 176.519 -0.468 0.000 1.270 165 W CA 1.043 58.436 57.345 0.079 0.000 1.333 165 W CB -1.080 28.405 29.460 0.042 0.000 1.139 165 W HN 0.817 nan 8.180 nan 0.000 0.662 166 D N -0.078 119.745 120.400 -0.961 0.000 2.881 166 D HA -0.039 4.601 4.640 -0.000 0.000 0.325 166 D C -0.366 175.738 176.300 -0.327 0.000 1.621 166 D CA -0.410 52.973 54.000 -1.028 0.000 0.785 166 D CB -1.052 38.718 40.800 -1.717 0.000 1.233 166 D HN 0.026 nan 8.370 nan 0.000 0.447 167 D N 0.530 120.947 120.400 0.027 0.000 2.312 167 D HA -0.033 4.607 4.640 -0.000 0.000 0.248 167 D C 1.832 178.343 176.300 0.352 0.000 1.086 167 D CA -0.569 53.503 54.000 0.121 0.000 0.948 167 D CB 0.891 41.745 40.800 0.089 0.000 1.162 167 D HN 0.007 nan 8.370 nan 0.000 0.446 168 Y N 0.913 121.227 120.300 0.024 0.000 2.240 168 Y HA -0.377 4.173 4.550 -0.000 0.000 0.278 168 Y C 1.979 177.885 175.900 0.009 0.000 1.247 168 Y CA 2.165 60.275 58.100 0.016 0.000 1.183 168 Y CB -2.550 35.904 38.460 -0.010 0.000 0.956 168 Y HN 0.473 nan 8.280 nan 0.000 0.533 169 T N -3.603 111.076 114.554 0.209 0.000 2.778 169 T HA -0.290 4.060 4.350 -0.000 0.000 0.269 169 T C 1.155 175.649 174.700 -0.343 0.000 1.050 169 T CA 1.474 63.385 62.100 -0.315 0.000 1.137 169 T CB -1.272 67.392 68.868 -0.340 0.000 0.860 169 T HN 0.537 nan 8.240 nan 0.000 0.468 170 W N 2.322 123.568 121.300 -0.090 0.000 3.316 170 W HA 0.343 5.003 4.660 -0.000 0.000 0.258 170 W C 2.251 178.762 176.519 -0.013 0.000 1.330 170 W CA -0.728 56.582 57.345 -0.059 0.000 1.595 170 W CB -0.646 28.779 29.460 -0.059 0.000 1.088 170 W HN 0.393 nan 8.180 nan 0.000 0.734 171 Q N -0.144 119.693 119.800 0.062 0.000 2.096 171 Q HA -0.089 4.251 4.340 -0.000 0.000 0.197 171 Q C 1.225 177.250 176.000 0.043 0.000 0.964 171 Q CA 1.335 57.166 55.803 0.046 0.000 0.838 171 Q CB -0.253 28.463 28.738 -0.038 0.000 0.906 171 Q HN 0.026 nan 8.270 nan 0.000 0.444 172 S N 0.274 115.951 115.700 -0.038 0.000 3.706 172 S HA -0.153 4.317 4.470 -0.000 0.000 0.363 172 S C 1.010 175.603 174.600 -0.012 0.000 0.999 172 S CA 0.429 58.606 58.200 -0.038 0.000 1.143 172 S CB -1.508 61.703 63.200 0.017 0.000 0.902 172 S HN 0.646 nan 8.310 nan 0.000 0.476 173 S N -0.886 114.788 115.700 -0.043 0.000 2.507 173 S HA 0.062 4.531 4.470 -0.000 0.000 0.235 173 S C 1.302 175.888 174.600 -0.023 0.000 0.988 173 S CA 1.001 59.185 58.200 -0.025 0.000 0.944 173 S CB 0.106 63.280 63.200 -0.044 0.000 0.762 173 S HN 0.569 nan 8.310 nan 0.000 0.526 174 S N 0.258 115.934 115.700 -0.040 0.000 2.761 174 S HA 0.287 4.756 4.470 -0.000 0.000 0.273 174 S C -0.271 174.313 174.600 -0.027 0.000 1.073 174 S CA -0.577 57.604 58.200 -0.032 0.000 1.048 174 S CB -0.118 63.051 63.200 -0.051 0.000 0.955 174 S HN 0.434 nan 8.310 nan 0.000 0.500 175 N N 3.731 122.397 118.700 -0.057 0.000 2.520 175 N HA 0.269 5.009 4.740 -0.000 0.000 0.273 175 N C -2.748 172.771 175.510 0.016 0.000 1.155 175 N CA -1.051 51.967 53.050 -0.052 0.000 0.967 175 N CB 0.292 38.699 38.487 -0.133 0.000 1.092 175 N HN 0.206 nan 8.380 nan 0.000 0.457 176 P HA 0.134 nan 4.420 nan 0.000 0.276 176 P C -0.997 176.356 177.300 0.088 0.000 1.253 176 P CA -0.085 63.081 63.100 0.110 0.000 0.766 176 P CB 0.726 32.524 31.700 0.163 0.000 0.845 177 S N 3.539 119.265 115.700 0.042 0.000 2.536 177 S HA 0.552 5.022 4.470 -0.000 0.000 0.287 177 S C 0.013 174.555 174.600 -0.096 0.000 1.101 177 S CA -0.661 57.503 58.200 -0.061 0.000 0.950 177 S CB 0.974 64.074 63.200 -0.167 0.000 1.056 177 S HN 0.266 nan 8.310 nan 0.000 0.481 178 I N 2.048 122.534 120.570 -0.140 0.000 2.577 178 I HA 0.511 4.680 4.170 -0.000 0.000 0.305 178 I C -1.013 174.954 176.117 -0.249 0.000 0.986 178 I CA -0.598 60.675 61.300 -0.046 0.000 1.189 178 I CB 0.881 38.930 38.000 0.081 0.000 1.355 178 I HN 0.535 nan 8.210 nan 0.000 0.476 179 F N 4.646 124.695 119.950 0.165 0.000 2.577 179 F HA 0.314 4.840 4.527 -0.000 0.000 0.344 179 F C -0.315 175.598 175.800 0.188 0.000 1.145 179 F CA -0.654 57.441 58.000 0.159 0.000 0.996 179 F CB 1.161 40.230 39.000 0.116 0.000 1.248 179 F HN 0.258 nan 8.300 nan 0.000 0.447 180 Y N 4.283 124.669 120.300 0.142 0.000 2.361 180 Y HA 0.624 5.174 4.550 -0.000 0.000 0.332 180 Y C -0.685 175.251 175.900 0.060 0.000 1.101 180 Y CA -2.044 56.065 58.100 0.015 0.000 1.137 180 Y CB 1.714 40.011 38.460 -0.273 0.000 1.207 180 Y HN 0.560 nan 8.280 nan 0.000 0.463 181 M N 7.915 127.299 119.600 -0.358 0.000 2.480 181 M HA 0.274 4.754 4.480 -0.000 0.000 0.320 181 M C -1.721 174.142 176.300 -0.728 0.000 1.141 181 M CA -0.594 54.484 55.300 -0.369 0.000 1.102 181 M CB -0.383 32.149 32.600 -0.112 0.000 1.249 181 M HN 0.625 nan 8.290 nan 0.000 0.446 182 Y N 3.732 123.404 120.300 -1.046 0.000 3.079 182 Y HA 0.056 4.606 4.550 -0.000 0.000 0.368 182 Y C 1.265 176.977 175.900 -0.313 0.000 1.224 182 Y CA 2.381 60.031 58.100 -0.750 0.000 1.599 182 Y CB 0.329 38.681 38.460 -0.178 0.000 1.098 182 Y HN 0.948 nan 8.280 nan 0.000 0.588 183 G N 2.872 111.304 108.800 -0.612 0.000 2.238 183 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 183 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 183 G C 0.082 174.929 174.900 -0.088 0.000 0.996 183 G CA -0.037 44.883 45.100 -0.300 0.000 0.632 183 G HN 0.646 nan 8.290 nan 0.000 0.503 184 N N 1.026 119.748 118.700 0.036 0.000 2.447 184 N HA 0.635 5.375 4.740 -0.000 0.000 0.271 184 N C 0.728 176.372 175.510 0.223 0.000 1.226 184 N CA 0.374 53.524 53.050 0.168 0.000 0.980 184 N CB 0.884 39.500 38.487 0.215 0.000 1.206 184 N HN 0.763 nan 8.380 nan 0.000 0.558 185 A N 1.062 123.949 122.820 0.111 0.000 2.561 185 A HA 0.166 4.486 4.320 -0.000 0.000 0.234 185 A C -1.992 175.564 177.584 -0.047 0.000 1.055 185 A CA -0.515 51.539 52.037 0.029 0.000 0.756 185 A CB -0.800 18.209 19.000 0.015 0.000 0.986 185 A HN 0.409 nan 8.150 nan 0.000 0.505 186 P HA 0.071 nan 4.420 nan 0.000 0.253 186 P C -2.181 175.028 177.300 -0.151 0.000 1.170 186 P CA -0.311 62.674 63.100 -0.192 0.000 0.806 186 P CB -0.144 31.483 31.700 -0.122 0.000 0.775 187 P HA 0.044 nan 4.420 nan 0.000 0.266 187 P C -0.283 177.058 177.300 0.068 0.000 1.195 187 P CA 0.300 63.393 63.100 -0.011 0.000 0.768 187 P CB 0.728 32.450 31.700 0.037 0.000 0.838 188 R N 2.544 123.075 120.500 0.052 0.000 2.710 188 R HA 0.833 5.173 4.340 -0.000 0.000 0.270 188 R C -1.009 175.309 176.300 0.030 0.000 1.021 188 R CA -0.827 55.269 56.100 -0.008 0.000 0.889 188 R CB 1.442 31.702 30.300 -0.067 0.000 1.243 188 R HN 0.510 nan 8.270 nan 0.000 0.464 189 M N -0.346 119.256 119.600 0.002 0.000 2.833 189 M HA 0.540 5.020 4.480 -0.000 0.000 0.270 189 M C -1.310 174.989 176.300 -0.001 0.000 1.209 189 M CA -0.949 54.369 55.300 0.029 0.000 0.826 189 M CB 2.295 34.945 32.600 0.082 0.000 1.657 189 M HN 0.446 nan 8.290 nan 0.000 0.492 190 S N 0.905 116.611 115.700 0.010 0.000 2.537 190 S HA 0.876 5.346 4.470 -0.000 0.000 0.301 190 S C -0.884 173.717 174.600 0.002 0.000 1.092 190 S CA -0.730 57.469 58.200 -0.001 0.000 1.048 190 S CB 1.166 64.370 63.200 0.007 0.000 1.053 190 S HN 0.552 nan 8.310 nan 0.000 0.501 191 I N 2.856 123.424 120.570 -0.003 0.000 2.533 191 I HA 0.380 4.550 4.170 -0.000 0.000 0.290 191 I C -2.586 173.542 176.117 0.018 0.000 1.056 191 I CA -2.505 58.788 61.300 -0.011 0.000 1.057 191 I CB 2.305 40.272 38.000 -0.055 0.000 1.240 191 I HN 0.356 nan 8.210 nan 0.000 0.423 192 P HA -0.041 nan 4.420 nan 0.000 0.274 192 P C -1.101 176.220 177.300 0.036 0.000 1.260 192 P CA -0.152 62.978 63.100 0.051 0.000 0.793 192 P CB 0.319 32.045 31.700 0.044 0.000 1.048 193 Y N 1.299 121.551 120.300 -0.079 0.000 2.584 193 Y HA 0.230 4.779 4.550 -0.000 0.000 0.351 193 Y C 0.881 176.686 175.900 -0.159 0.000 1.030 193 Y CA -0.236 57.734 58.100 -0.217 0.000 1.332 193 Y CB -0.089 38.164 38.460 -0.345 0.000 1.148 193 Y HN 0.105 nan 8.280 nan 0.000 0.528 194 V N 3.258 122.864 119.914 -0.514 0.000 3.650 194 V HA 0.386 4.506 4.120 -0.000 0.000 0.271 194 V C 1.186 177.018 176.094 -0.435 0.000 1.281 194 V CA 0.200 62.289 62.300 -0.352 0.000 1.120 194 V CB -1.005 30.678 31.823 -0.233 0.000 0.856 194 V HN 0.941 nan 8.190 nan 0.000 0.443 195 G N 2.046 110.327 108.800 -0.866 0.000 2.349 195 G HA2 0.162 4.122 3.960 -0.000 0.000 0.232 195 G HA3 0.162 4.122 3.960 -0.000 0.000 0.232 195 G C 0.736 175.586 174.900 -0.083 0.000 1.240 195 G CA 0.513 45.395 45.100 -0.364 0.000 0.870 195 G HN 0.643 nan 8.290 nan 0.000 0.528 196 I N -0.086 120.512 120.570 0.045 0.000 3.812 196 I HA 0.478 4.648 4.170 -0.000 0.000 0.320 196 I C 0.858 177.017 176.117 0.070 0.000 1.276 196 I CA 0.206 61.539 61.300 0.056 0.000 1.164 196 I CB -1.179 36.848 38.000 0.044 0.000 1.009 196 I HN 0.383 nan 8.210 nan 0.000 0.431 197 A N 1.507 124.395 122.820 0.113 0.000 2.312 197 A HA 0.508 4.827 4.320 -0.000 0.000 0.310 197 A C 0.554 178.190 177.584 0.086 0.000 1.139 197 A CA -0.533 51.551 52.037 0.079 0.000 0.886 197 A CB 0.477 19.530 19.000 0.088 0.000 1.350 197 A HN 0.333 nan 8.150 nan 0.000 0.479 198 N N -0.799 117.869 118.700 -0.053 0.000 2.463 198 N HA 0.342 5.082 4.740 -0.000 0.000 0.181 198 N C 0.102 175.430 175.510 -0.303 0.000 1.078 198 N CA 0.716 53.658 53.050 -0.179 0.000 0.902 198 N CB 0.240 38.584 38.487 -0.238 0.000 0.970 198 N HN 0.773 nan 8.380 nan 0.000 0.451 199 A N -0.275 122.461 122.820 -0.139 0.000 2.599 199 A HA 0.417 4.737 4.320 -0.000 0.000 0.290 199 A C -1.849 175.867 177.584 0.220 0.000 1.101 199 A CA -0.659 51.303 52.037 -0.125 0.000 0.674 199 A CB 0.563 19.318 19.000 -0.408 0.000 1.277 199 A HN 0.125 nan 8.150 nan 0.000 0.419 200 Y N 0.717 121.171 120.300 0.258 0.000 2.335 200 Y HA 0.398 4.948 4.550 -0.000 0.000 0.331 200 Y C 1.039 177.085 175.900 0.243 0.000 1.094 200 Y CA -0.133 58.089 58.100 0.203 0.000 1.253 200 Y CB 1.494 40.019 38.460 0.108 0.000 1.203 200 Y HN 0.563 nan 8.280 nan 0.000 0.508 201 S N 2.978 118.959 115.700 0.467 0.000 2.438 201 S HA 0.169 4.639 4.470 -0.000 0.000 0.293 201 S C 0.451 175.333 174.600 0.471 0.000 1.141 201 S CA -0.518 57.950 58.200 0.448 0.000 1.080 201 S CB 0.182 63.598 63.200 0.361 0.000 0.978 201 S HN 0.717 nan 8.310 nan 0.000 0.479 202 H N 3.235 122.518 119.070 0.355 0.000 2.497 202 H HA 0.260 4.815 4.556 -0.000 0.000 0.282 202 H C -0.240 175.564 175.328 0.793 0.000 1.003 202 H CA 0.332 56.693 56.048 0.521 0.000 1.307 202 H CB 0.485 30.542 29.762 0.493 0.000 1.437 202 H HN 0.477 nan 8.280 nan 0.000 0.544 203 F N -0.818 119.246 119.950 0.189 0.000 2.640 203 F HA 0.298 4.825 4.527 -0.000 0.000 0.324 203 F C -1.281 174.619 175.800 0.168 0.000 1.077 203 F CA -1.343 56.728 58.000 0.118 0.000 0.965 203 F CB 2.458 41.492 39.000 0.058 0.000 1.351 203 F HN -0.157 nan 8.300 nan 0.000 0.487 204 Y N 1.599 121.955 120.300 0.094 0.000 2.323 204 Y HA 0.162 4.712 4.550 -0.000 0.000 0.333 204 Y C -0.619 175.182 175.900 -0.164 0.000 1.173 204 Y CA -1.444 56.650 58.100 -0.010 0.000 1.342 204 Y CB 0.395 38.828 38.460 -0.044 0.000 1.168 204 Y HN 0.523 nan 8.280 nan 0.000 0.464 205 D N 3.044 123.226 120.400 -0.363 0.000 2.948 205 D HA 0.335 4.975 4.640 -0.000 0.000 0.241 205 D C 0.356 176.270 176.300 -0.645 0.000 1.198 205 D CA 1.219 54.990 54.000 -0.380 0.000 0.926 205 D CB -0.417 40.323 40.800 -0.100 0.000 1.151 205 D HN 0.757 nan 8.370 nan 0.000 0.441 206 G N -0.663 107.385 108.800 -1.253 0.000 2.788 206 G HA2 0.546 4.506 3.960 -0.000 0.000 0.293 206 G HA3 0.546 4.506 3.960 -0.000 0.000 0.293 206 G C -1.339 173.116 174.900 -0.741 0.000 1.392 206 G CA -0.796 43.698 45.100 -1.011 0.000 0.810 206 G HN 0.089 nan 8.290 nan 0.000 0.508 207 F N -0.073 119.939 119.950 0.103 0.000 2.492 207 F HA 0.579 5.106 4.527 -0.000 0.000 0.327 207 F C 1.399 177.404 175.800 0.341 0.000 1.079 207 F CA -0.210 57.998 58.000 0.347 0.000 0.967 207 F CB 2.328 41.619 39.000 0.486 0.000 1.169 207 F HN 0.591 nan 8.300 nan 0.000 0.472 208 A N 2.416 125.528 122.820 0.487 0.000 2.076 208 A HA -0.045 4.275 4.320 -0.000 0.000 0.220 208 A C 0.823 178.425 177.584 0.030 0.000 1.160 208 A CA 1.458 53.612 52.037 0.195 0.000 0.653 208 A CB -0.608 18.453 19.000 0.100 0.000 0.801 208 A HN 0.814 nan 8.150 nan 0.000 0.455 209 R N -3.547 116.930 120.500 -0.037 0.000 2.728 209 R HA 0.544 4.884 4.340 -0.000 0.000 0.274 209 R C -1.918 174.363 176.300 -0.030 0.000 1.030 209 R CA -0.826 55.199 56.100 -0.126 0.000 0.876 209 R CB 0.923 31.020 30.300 -0.339 0.000 1.259 209 R HN -0.092 nan 8.270 nan 0.000 0.468 210 V N 2.577 122.484 119.914 -0.013 0.000 2.348 210 V HA 0.371 4.491 4.120 -0.000 0.000 0.270 210 V C -1.848 174.250 176.094 0.007 0.000 1.037 210 V CA -1.541 60.777 62.300 0.029 0.000 0.872 210 V CB 0.961 32.806 31.823 0.037 0.000 1.002 210 V HN 0.686 nan 8.190 nan 0.000 0.464 211 P HA 0.291 nan 4.420 nan 0.000 0.276 211 P C -0.534 176.773 177.300 0.012 0.000 1.264 211 P CA -0.096 63.035 63.100 0.053 0.000 0.769 211 P CB 0.990 32.741 31.700 0.085 0.000 0.840 212 L N 2.092 123.322 121.223 0.011 0.000 2.439 212 L HA 0.190 4.530 4.340 -0.000 0.000 0.259 212 L C 2.304 179.176 176.870 0.002 0.000 1.129 212 L CA -0.539 54.304 54.840 0.004 0.000 0.803 212 L CB 0.162 42.223 42.059 0.003 0.000 1.161 212 L HN 0.402 nan 8.230 nan 0.000 0.462 213 E N 1.751 121.951 120.200 0.000 0.000 2.340 213 E HA -0.270 4.079 4.350 -0.000 0.000 0.246 213 E C 1.012 177.611 176.600 -0.002 0.000 1.077 213 E CA 1.969 58.369 56.400 -0.001 0.000 1.060 213 E CB -0.192 29.508 29.700 -0.000 0.000 0.935 213 E HN 0.840 nan 8.360 nan 0.000 0.495 214 G N 0.750 109.550 108.800 0.001 0.000 3.209 214 G HA2 0.208 4.168 3.960 -0.000 0.000 0.274 214 G HA3 0.208 4.168 3.960 -0.000 0.000 0.274 214 G C -0.766 174.136 174.900 0.004 0.000 0.850 214 G CA -0.094 45.007 45.100 0.001 0.000 1.907 214 G HN 0.246 nan 8.290 nan 0.000 0.591 215 E N 0.267 120.469 120.200 0.003 0.000 2.459 215 E HA 0.180 4.530 4.350 -0.000 0.000 0.275 215 E C -0.540 176.059 176.600 -0.001 0.000 0.987 215 E CA -1.201 55.204 56.400 0.008 0.000 0.828 215 E CB 1.209 30.922 29.700 0.021 0.000 1.428 215 E HN 0.111 nan 8.360 nan 0.000 0.457 216 N N 0.745 119.445 118.700 0.000 0.000 2.232 216 N HA -0.053 4.687 4.740 -0.000 0.000 0.251 216 N C 0.314 175.807 175.510 -0.028 0.000 1.242 216 N CA 0.679 53.721 53.050 -0.013 0.000 0.837 216 N CB 0.461 38.939 38.487 -0.015 0.000 1.079 216 N HN 0.386 nan 8.380 nan 0.000 0.461 217 T N -0.243 114.292 114.554 -0.031 0.000 3.215 217 T HA -0.048 4.302 4.350 -0.000 0.000 0.254 217 T C 0.810 175.477 174.700 -0.056 0.000 1.149 217 T CA 0.396 62.473 62.100 -0.038 0.000 1.042 217 T CB -0.056 68.794 68.868 -0.030 0.000 0.966 217 T HN 0.621 nan 8.240 nan 0.000 0.534 218 D N 0.055 120.416 120.400 -0.065 0.000 2.500 218 D HA 0.206 4.846 4.640 -0.000 0.000 0.218 218 D C 0.792 177.009 176.300 -0.138 0.000 1.140 218 D CA -0.300 53.647 54.000 -0.088 0.000 0.830 218 D CB -0.301 40.458 40.800 -0.069 0.000 1.055 218 D HN 0.253 nan 8.370 nan 0.000 0.512 219 A N 0.574 123.321 122.820 -0.122 0.000 2.616 219 A HA 0.362 4.682 4.320 -0.000 0.000 0.234 219 A C 1.646 178.995 177.584 -0.393 0.000 1.024 219 A CA 1.582 53.521 52.037 -0.164 0.000 0.758 219 A CB -0.475 18.511 19.000 -0.023 0.000 0.939 219 A HN 0.912 nan 8.150 nan 0.000 0.510 220 G N 2.076 110.359 108.800 -0.863 0.000 2.424 220 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.207 220 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.207 220 G C 0.725 175.253 174.900 -0.620 0.000 1.061 220 G CA 0.898 45.269 45.100 -1.215 0.000 0.657 220 G HN 1.290 nan 8.290 nan 0.000 0.508 221 D N 1.209 121.413 120.400 -0.327 0.000 2.280 221 D HA -0.068 4.572 4.640 -0.000 0.000 0.206 221 D C 1.812 178.046 176.300 -0.110 0.000 0.988 221 D CA 2.275 56.192 54.000 -0.138 0.000 0.886 221 D CB -1.035 39.696 40.800 -0.115 0.000 0.914 221 D HN 0.471 nan 8.370 nan 0.000 0.473 222 T N -0.555 113.855 114.554 -0.239 0.000 3.010 222 T HA 0.079 4.429 4.350 -0.000 0.000 0.252 222 T C 0.652 175.392 174.700 0.067 0.000 1.047 222 T CA 0.500 62.556 62.100 -0.074 0.000 1.140 222 T CB -0.221 68.640 68.868 -0.011 0.000 0.885 222 T HN 0.376 nan 8.240 nan 0.000 0.464 223 F N 0.909 120.987 119.950 0.213 0.000 2.664 223 F HA 0.667 5.194 4.527 -0.000 0.000 0.322 223 F C -0.620 175.421 175.800 0.401 0.000 1.324 223 F CA -2.451 55.693 58.000 0.241 0.000 1.154 223 F CB -0.602 38.513 39.000 0.192 0.000 1.236 223 F HN -0.004 nan 8.300 nan 0.000 0.532 224 Y N 0.821 121.261 120.300 0.232 0.000 2.499 224 Y HA 0.785 5.334 4.550 -0.000 0.000 0.347 224 Y C 0.043 175.921 175.900 -0.037 0.000 0.987 224 Y CA -0.594 57.508 58.100 0.003 0.000 1.044 224 Y CB 1.967 40.339 38.460 -0.147 0.000 1.245 224 Y HN 0.777 nan 8.280 nan 0.000 0.461 225 G N 3.899 112.099 108.800 -0.999 0.000 2.697 225 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.686 225 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.686 225 G C -0.336 174.475 174.900 -0.149 0.000 1.179 225 G CA -0.453 44.276 45.100 -0.618 0.000 0.765 225 G HN 1.413 nan 8.290 nan 0.000 0.649 226 L N 2.349 123.542 121.223 -0.050 0.000 2.051 226 L HA -0.097 4.243 4.340 -0.000 0.000 0.214 226 L C 2.901 179.728 176.870 -0.071 0.000 1.076 226 L CA 3.377 58.239 54.840 0.037 0.000 0.758 226 L CB -0.831 41.253 42.059 0.042 0.000 0.890 226 L HN 1.629 nan 8.230 nan 0.000 0.433 227 V N -0.049 119.804 119.914 -0.102 0.000 2.453 227 V HA -0.288 3.832 4.120 -0.000 0.000 0.252 227 V C 2.604 178.647 176.094 -0.085 0.000 1.068 227 V CA 2.268 64.493 62.300 -0.124 0.000 1.070 227 V CB -0.683 31.071 31.823 -0.115 0.000 0.664 227 V HN 0.913 nan 8.190 nan 0.000 0.461 228 S N -0.214 115.473 115.700 -0.022 0.000 2.561 228 S HA 0.003 4.473 4.470 -0.000 0.000 0.225 228 S C 1.615 176.221 174.600 0.011 0.000 0.977 228 S CA 1.164 59.390 58.200 0.044 0.000 0.926 228 S CB -0.364 62.934 63.200 0.163 0.000 0.769 228 S HN 0.881 nan 8.310 nan 0.000 0.533 229 I N -3.349 117.180 120.570 -0.068 0.000 4.433 229 I HA 0.431 4.600 4.170 -0.000 0.000 0.322 229 I C 0.078 176.095 176.117 -0.166 0.000 1.284 229 I CA -0.558 60.666 61.300 -0.128 0.000 1.269 229 I CB -0.169 37.670 38.000 -0.268 0.000 1.219 229 I HN -0.039 nan 8.210 nan 0.000 0.436 230 N N 2.660 121.234 118.700 -0.211 0.000 2.525 230 N HA 0.299 5.039 4.740 -0.000 0.000 0.271 230 N C -1.172 174.125 175.510 -0.354 0.000 1.194 230 N CA 0.420 53.286 53.050 -0.307 0.000 0.964 230 N CB 0.736 38.985 38.487 -0.397 0.000 1.126 230 N HN 0.332 nan 8.380 nan 0.000 0.452 231 D N 1.893 122.046 120.400 -0.412 0.000 2.614 231 D HA 0.149 4.789 4.640 -0.000 0.000 0.203 231 D C -0.963 175.320 176.300 -0.029 0.000 1.312 231 D CA -0.352 53.481 54.000 -0.278 0.000 0.889 231 D CB -0.180 40.549 40.800 -0.118 0.000 1.615 231 D HN 0.456 nan 8.370 nan 0.000 0.567 232 F N 2.050 121.957 119.950 -0.072 0.000 2.688 232 F HA 0.441 4.968 4.527 -0.000 0.000 0.310 232 F C 1.605 177.447 175.800 0.070 0.000 1.098 232 F CA -0.046 57.948 58.000 -0.010 0.000 1.228 232 F CB 1.121 40.095 39.000 -0.044 0.000 1.042 232 F HN 0.622 nan 8.300 nan 0.000 0.557 233 G N 1.343 110.217 108.800 0.124 0.000 2.587 233 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.212 233 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.212 233 G C -1.049 173.853 174.900 0.003 0.000 1.327 233 G CA -0.607 44.503 45.100 0.016 0.000 0.898 233 G HN 0.546 nan 8.290 nan 0.000 0.551 234 V N -2.991 116.912 119.914 -0.018 0.000 3.130 234 V HA 0.856 4.976 4.120 -0.000 0.000 0.310 234 V C 0.054 176.227 176.094 0.131 0.000 1.158 234 V CA -1.286 61.013 62.300 -0.002 0.000 1.029 234 V CB 2.021 33.822 31.823 -0.037 0.000 1.057 234 V HN 1.129 nan 8.190 nan 0.000 0.436 235 L N 2.581 123.932 121.223 0.215 0.000 2.262 235 L HA 0.766 5.106 4.340 -0.000 0.000 0.288 235 L C 0.435 177.443 176.870 0.230 0.000 1.035 235 L CA -0.583 54.432 54.840 0.292 0.000 0.820 235 L CB 1.512 43.855 42.059 0.474 0.000 1.204 235 L HN 0.984 nan 8.230 nan 0.000 0.424 236 A N 5.120 128.008 122.820 0.113 0.000 2.366 236 A HA 0.609 4.929 4.320 -0.000 0.000 0.322 236 A C -0.090 177.688 177.584 0.322 0.000 1.397 236 A CA -0.426 51.688 52.037 0.129 0.000 0.984 236 A CB 0.299 19.142 19.000 -0.261 0.000 1.149 236 A HN 0.437 nan 8.150 nan 0.000 0.540 237 V N 2.787 122.958 119.914 0.428 0.000 3.134 237 V HA 0.867 4.987 4.120 -0.000 0.000 0.313 237 V C 0.408 176.852 176.094 0.583 0.000 1.069 237 V CA -0.509 62.058 62.300 0.446 0.000 1.048 237 V CB 1.294 33.283 31.823 0.277 0.000 1.119 237 V HN 1.191 nan 8.190 nan 0.000 0.461 238 R N 0.661 121.456 120.500 0.492 0.000 3.012 238 R HA 0.679 5.019 4.340 -0.000 0.000 0.287 238 R C -1.696 174.827 176.300 0.372 0.000 0.990 238 R CA -0.454 55.874 56.100 0.381 0.000 0.839 238 R CB 1.002 31.273 30.300 -0.048 0.000 1.317 238 R HN 0.998 nan 8.270 nan 0.000 0.518 239 A N 1.060 124.038 122.820 0.263 0.000 2.305 239 A HA 0.566 4.886 4.320 -0.000 0.000 0.322 239 A C 0.520 178.201 177.584 0.162 0.000 1.187 239 A CA -0.770 51.244 52.037 -0.039 0.000 0.825 239 A CB 1.698 20.547 19.000 -0.251 0.000 1.164 239 A HN 0.514 nan 8.150 nan 0.000 0.498 240 V N 2.199 122.159 119.914 0.078 0.000 3.235 240 V HA -0.067 4.053 4.120 -0.000 0.000 0.259 240 V C 0.840 177.079 176.094 0.243 0.000 1.133 240 V CA 0.863 63.279 62.300 0.193 0.000 1.128 240 V CB -1.325 30.594 31.823 0.160 0.000 0.757 240 V HN 0.851 nan 8.190 nan 0.000 0.469 241 N N 0.603 119.363 118.700 0.098 0.000 2.371 241 N HA 0.264 5.004 4.740 -0.000 0.000 0.243 241 N C 0.232 175.819 175.510 0.128 0.000 1.287 241 N CA -0.180 52.912 53.050 0.070 0.000 0.911 241 N CB 0.383 38.841 38.487 -0.049 0.000 1.142 241 N HN 0.182 nan 8.380 nan 0.000 0.451 242 R N -0.344 120.214 120.500 0.097 0.000 2.531 242 R HA 0.388 4.727 4.340 -0.000 0.000 0.260 242 R C -0.479 175.801 176.300 -0.035 0.000 1.144 242 R CA -0.328 55.803 56.100 0.052 0.000 1.171 242 R CB 0.497 30.863 30.300 0.110 0.000 1.199 242 R HN 0.581 nan 8.270 nan 0.000 0.594 243 S N 1.065 116.722 115.700 -0.072 0.000 2.531 243 S HA 0.212 4.682 4.470 -0.000 0.000 0.279 243 S C -0.324 174.246 174.600 -0.050 0.000 1.305 243 S CA -0.416 57.734 58.200 -0.083 0.000 1.058 243 S CB 0.487 63.634 63.200 -0.088 0.000 0.899 243 S HN 0.462 nan 8.310 nan 0.000 0.493 244 N N 2.355 121.024 118.700 -0.051 0.000 2.530 244 N HA 0.430 5.170 4.740 -0.000 0.000 0.283 244 N C -1.783 173.698 175.510 -0.048 0.000 1.238 244 N CA -1.768 51.267 53.050 -0.025 0.000 0.971 244 N CB 0.159 38.652 38.487 0.010 0.000 1.195 244 N HN 0.177 nan 8.380 nan 0.000 0.583 245 P HA -0.102 nan 4.420 nan 0.000 0.210 245 P C -0.402 176.752 177.300 -0.243 0.000 1.189 245 P CA 1.422 64.404 63.100 -0.197 0.000 0.920 245 P CB 0.016 31.544 31.700 -0.286 0.000 0.782 246 H N -0.748 118.308 119.070 -0.023 0.000 2.764 246 H HA 0.132 4.688 4.556 -0.000 0.000 0.341 246 H C 0.285 175.620 175.328 0.011 0.000 1.072 246 H CA 0.386 56.422 56.048 -0.020 0.000 1.444 246 H CB -0.119 29.613 29.762 -0.049 0.000 1.458 246 H HN 0.022 nan 8.280 nan 0.000 0.572 247 T N 4.029 118.651 114.554 0.114 0.000 2.907 247 T HA 0.300 4.650 4.350 -0.000 0.000 0.298 247 T C 0.718 175.507 174.700 0.149 0.000 1.017 247 T CA -0.240 61.904 62.100 0.073 0.000 1.118 247 T CB 0.609 69.497 68.868 0.033 0.000 0.948 247 T HN 0.390 nan 8.240 nan 0.000 0.531 248 I N 2.210 122.828 120.570 0.080 0.000 2.608 248 I HA 0.451 4.621 4.170 -0.000 0.000 0.295 248 I C -1.010 175.141 176.117 0.057 0.000 1.049 248 I CA -1.037 60.307 61.300 0.074 0.000 1.063 248 I CB 1.724 39.715 38.000 -0.016 0.000 1.248 248 I HN 0.695 nan 8.210 nan 0.000 0.424 249 H N 4.932 123.976 119.070 -0.045 0.000 2.505 249 H HA 0.594 5.150 4.556 -0.000 0.000 0.338 249 H C -1.465 173.839 175.328 -0.040 0.000 1.057 249 H CA -0.185 55.841 56.048 -0.037 0.000 1.202 249 H CB 1.535 31.285 29.762 -0.021 0.000 1.466 249 H HN 0.518 nan 8.280 nan 0.000 0.499 250 T N 3.552 117.801 114.554 -0.507 0.000 2.885 250 T HA 0.492 4.842 4.350 -0.000 0.000 0.285 250 T C -0.663 173.707 174.700 -0.551 0.000 1.019 250 T CA -0.946 60.885 62.100 -0.448 0.000 1.010 250 T CB 1.359 70.188 68.868 -0.065 0.000 1.022 250 T HN 0.556 nan 8.240 nan 0.000 0.466 251 S N 1.492 116.942 115.700 -0.417 0.000 2.552 251 S HA 0.566 5.036 4.470 -0.000 0.000 0.314 251 S C -0.730 173.672 174.600 -0.330 0.000 1.099 251 S CA -0.658 57.366 58.200 -0.294 0.000 1.070 251 S CB 1.542 64.630 63.200 -0.187 0.000 0.998 251 S HN 0.610 nan 8.310 nan 0.000 0.474 252 V N 5.391 125.048 119.914 -0.428 0.000 2.398 252 V HA 0.559 4.679 4.120 -0.000 0.000 0.286 252 V C -0.687 175.151 176.094 -0.427 0.000 1.026 252 V CA -0.640 61.253 62.300 -0.679 0.000 0.868 252 V CB 1.171 32.388 31.823 -1.011 0.000 0.982 252 V HN 0.813 nan 8.190 nan 0.000 0.443 253 R N 4.852 125.162 120.500 -0.317 0.000 2.295 253 R HA 0.585 4.925 4.340 -0.000 0.000 0.324 253 R C -1.124 175.015 176.300 -0.268 0.000 0.968 253 R CA -0.654 55.263 56.100 -0.306 0.000 0.837 253 R CB 2.096 32.252 30.300 -0.240 0.000 1.133 253 R HN 0.561 nan 8.270 nan 0.000 0.450 254 V N 4.693 124.357 119.914 -0.416 0.000 2.461 254 V HA 0.220 4.340 4.120 -0.000 0.000 0.275 254 V C -0.797 174.963 176.094 -0.557 0.000 1.047 254 V CA -0.193 61.920 62.300 -0.313 0.000 0.955 254 V CB 0.643 32.228 31.823 -0.396 0.000 0.988 254 V HN 0.569 nan 8.190 nan 0.000 0.471 255 Y N 4.914 125.061 120.300 -0.255 0.000 2.341 255 Y HA 0.639 5.189 4.550 -0.000 0.000 0.338 255 Y C 0.240 176.033 175.900 -0.179 0.000 0.965 255 Y CA -0.623 57.362 58.100 -0.193 0.000 1.108 255 Y CB 1.802 40.147 38.460 -0.193 0.000 1.180 255 Y HN 0.444 nan 8.280 nan 0.000 0.458 256 M N 4.131 123.749 119.600 0.030 0.000 2.311 256 M HA 0.415 4.895 4.480 -0.000 0.000 0.325 256 M C -0.803 175.491 176.300 -0.009 0.000 1.061 256 M CA -0.773 54.535 55.300 0.013 0.000 0.957 256 M CB 2.252 34.891 32.600 0.065 0.000 1.646 256 M HN 0.469 nan 8.290 nan 0.000 0.434 257 K N 5.302 125.673 120.400 -0.048 0.000 2.604 257 K HA 0.460 4.780 4.320 -0.000 0.000 0.247 257 K C -2.778 173.733 176.600 -0.147 0.000 0.956 257 K CA -1.466 54.775 56.287 -0.077 0.000 0.896 257 K CB 1.913 34.374 32.500 -0.065 0.000 1.131 257 K HN 0.262 nan 8.250 nan 0.000 0.440 258 P HA 0.089 nan 4.420 nan 0.000 0.282 258 P C -1.356 175.772 177.300 -0.288 0.000 1.274 258 P CA -0.115 62.627 63.100 -0.597 0.000 0.770 258 P CB 0.680 31.474 31.700 -1.511 0.000 0.867 259 K N 2.192 122.492 120.400 -0.167 0.000 2.340 259 K HA 0.406 4.726 4.320 -0.000 0.000 0.244 259 K C -0.421 176.145 176.600 -0.057 0.000 0.973 259 K CA -0.984 55.218 56.287 -0.142 0.000 0.828 259 K CB 0.842 33.173 32.500 -0.282 0.000 1.226 259 K HN 0.480 nan 8.250 nan 0.000 0.437 260 H N -0.342 118.756 119.070 0.046 0.000 2.819 260 H HA -0.160 4.396 4.556 -0.000 0.000 0.315 260 H C -0.459 174.900 175.328 0.051 0.000 1.242 260 H CA 0.243 56.314 56.048 0.038 0.000 1.157 260 H CB -1.290 28.501 29.762 0.049 0.000 1.451 260 H HN 0.572 nan 8.280 nan 0.000 0.430 261 I N 1.196 121.837 120.570 0.118 0.000 2.918 261 I HA 0.540 4.710 4.170 -0.000 0.000 0.316 261 I C 0.100 176.154 176.117 -0.106 0.000 1.001 261 I CA -0.880 60.450 61.300 0.050 0.000 1.142 261 I CB 1.026 38.981 38.000 -0.075 0.000 1.356 261 I HN 0.384 nan 8.210 nan 0.000 0.524 262 R N 4.400 124.767 120.500 -0.222 0.000 2.633 262 R HA 0.531 4.871 4.340 -0.000 0.000 0.255 262 R C -2.080 173.751 176.300 -0.780 0.000 1.106 262 R CA -0.843 54.943 56.100 -0.524 0.000 0.959 262 R CB 0.548 30.521 30.300 -0.544 0.000 1.259 262 R HN 0.578 nan 8.270 nan 0.000 0.453 263 C N 0.897 119.594 119.300 -1.005 0.000 2.971 263 C HA 0.738 5.198 4.460 -0.000 0.000 0.310 263 C C -0.733 173.782 174.990 -0.792 0.000 1.285 263 C CA -0.557 57.989 59.018 -0.786 0.000 1.593 263 C CB 1.643 28.837 27.740 -0.910 0.000 2.076 263 C HN 0.782 nan 8.230 nan 0.000 0.472 264 W N -1.011 120.265 121.300 -0.040 0.000 2.962 264 W HA 0.462 5.122 4.660 -0.000 0.000 0.341 264 W C -0.652 175.986 176.519 0.199 0.000 1.155 264 W CA -0.785 56.605 57.345 0.074 0.000 1.165 264 W CB 1.322 30.853 29.460 0.118 0.000 1.435 264 W HN 0.835 nan 8.180 nan 0.000 0.546 265 C N 2.041 121.587 119.300 0.411 0.000 1.949 265 C HA -0.165 4.295 4.460 -0.000 0.000 0.239 265 C C -2.205 172.961 174.990 0.293 0.000 0.871 265 C CA -1.164 58.032 59.018 0.298 0.000 3.077 265 C CB -2.240 25.661 27.740 0.268 0.000 1.766 265 C HN 0.151 nan 8.230 nan 0.000 0.292 266 P HA 0.588 nan 4.420 nan 0.000 0.278 266 P C -0.179 177.201 177.300 0.133 0.000 1.238 266 P CA -0.013 63.249 63.100 0.270 0.000 0.794 266 P CB 0.644 32.487 31.700 0.238 0.000 0.955 267 R N 1.649 122.203 120.500 0.090 0.000 2.867 267 R HA 0.744 5.084 4.340 -0.000 0.000 0.268 267 R C -2.882 173.454 176.300 0.059 0.000 1.014 267 R CA -2.437 53.685 56.100 0.036 0.000 0.946 267 R CB -0.340 29.917 30.300 -0.072 0.000 1.208 267 R HN 0.164 nan 8.270 nan 0.000 0.477 268 P HA 0.183 nan 4.420 nan 0.000 0.270 268 P C -2.427 174.792 177.300 -0.134 0.000 1.223 268 P CA -1.025 62.077 63.100 0.003 0.000 0.785 268 P CB -0.057 31.650 31.700 0.010 0.000 0.923 269 P HA 0.238 nan 4.420 nan 0.000 0.274 269 P C -0.543 176.603 177.300 -0.257 0.000 1.237 269 P CA -0.469 62.326 63.100 -0.508 0.000 0.793 269 P CB 0.419 31.786 31.700 -0.554 0.000 0.977 270 R N 1.946 122.297 120.500 -0.249 0.000 2.446 270 R HA 0.256 4.596 4.340 -0.000 0.000 0.314 270 R C 0.738 176.890 176.300 -0.246 0.000 1.003 270 R CA 0.543 56.490 56.100 -0.256 0.000 1.018 270 R CB -0.845 29.196 30.300 -0.431 0.000 0.945 270 R HN 0.555 nan 8.270 nan 0.000 0.419 271 A N 4.359 127.064 122.820 -0.192 0.000 2.044 271 A HA 0.171 4.491 4.320 -0.000 0.000 0.213 271 A C 0.430 177.928 177.584 -0.144 0.000 1.169 271 A CA 0.707 52.661 52.037 -0.140 0.000 0.724 271 A CB 0.001 18.947 19.000 -0.090 0.000 0.840 271 A HN 0.596 nan 8.150 nan 0.000 0.463 272 V N -3.278 116.524 119.914 -0.187 0.000 3.103 272 V HA 0.606 4.726 4.120 -0.000 0.000 0.318 272 V C 0.026 175.982 176.094 -0.229 0.000 1.114 272 V CA -1.534 60.670 62.300 -0.160 0.000 1.020 272 V CB 0.873 32.626 31.823 -0.116 0.000 1.085 272 V HN 0.089 nan 8.190 nan 0.000 0.446 273 L N 1.230 122.368 121.223 -0.142 0.000 2.499 273 L HA 0.197 4.537 4.340 -0.000 0.000 0.281 273 L C -0.167 176.635 176.870 -0.112 0.000 1.234 273 L CA 0.685 55.460 54.840 -0.108 0.000 0.839 273 L CB -0.570 41.471 42.059 -0.030 0.000 1.104 273 L HN 0.777 nan 8.230 nan 0.000 0.500 274 Y N 1.941 122.226 120.300 -0.025 0.000 2.316 274 Y HA 0.301 4.851 4.550 -0.000 0.000 0.331 274 Y C 0.710 176.591 175.900 -0.032 0.000 1.083 274 Y CA -0.257 57.823 58.100 -0.033 0.000 1.206 274 Y CB 0.951 39.391 38.460 -0.033 0.000 1.195 274 Y HN 0.454 nan 8.280 nan 0.000 0.497 275 R N 2.986 123.575 120.500 0.149 0.000 2.337 275 R HA 0.543 4.883 4.340 -0.000 0.000 0.319 275 R C 0.198 176.523 176.300 0.043 0.000 0.954 275 R CA 0.256 56.397 56.100 0.069 0.000 0.840 275 R CB 0.585 30.906 30.300 0.034 0.000 1.164 275 R HN 0.923 nan 8.270 nan 0.000 0.472 276 G N 2.951 111.759 108.800 0.013 0.000 2.593 276 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.237 276 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.237 276 G C 0.215 175.074 174.900 -0.068 0.000 1.312 276 G CA 0.185 45.271 45.100 -0.023 0.000 0.896 276 G HN 0.695 nan 8.290 nan 0.000 0.574 277 E N 0.283 120.425 120.200 -0.097 0.000 2.415 277 E HA 0.291 4.641 4.350 -0.000 0.000 0.197 277 E C 1.732 178.237 176.600 -0.159 0.000 1.007 277 E CA 0.342 56.641 56.400 -0.169 0.000 0.890 277 E CB 0.322 29.913 29.700 -0.181 0.000 0.891 277 E HN 0.748 nan 8.360 nan 0.000 0.496 278 G N 0.686 109.430 108.800 -0.094 0.000 2.510 278 G HA2 0.169 4.128 3.960 -0.000 0.000 0.280 278 G HA3 0.169 4.128 3.960 -0.000 0.000 0.280 278 G C 1.251 176.119 174.900 -0.054 0.000 1.386 278 G CA -0.039 45.007 45.100 -0.089 0.000 1.047 278 G HN 0.025 nan 8.290 nan 0.000 0.527 279 V N -1.475 118.399 119.914 -0.065 0.000 2.358 279 V HA -0.033 4.087 4.120 -0.000 0.000 0.246 279 V C 0.666 176.767 176.094 0.012 0.000 1.047 279 V CA 0.993 63.272 62.300 -0.035 0.000 1.035 279 V CB -1.301 30.495 31.823 -0.046 0.000 0.658 279 V HN 0.547 nan 8.190 nan 0.000 0.452 280 D N 1.413 121.819 120.400 0.011 0.000 3.888 280 D HA -0.140 4.500 4.640 -0.000 0.000 0.110 280 D C -0.082 176.224 176.300 0.010 0.000 0.927 280 D CA 1.419 55.426 54.000 0.011 0.000 0.508 280 D CB 0.033 40.841 40.800 0.013 0.000 1.015 280 D HN 0.480 nan 8.370 nan 0.000 0.499 281 M N 1.523 121.120 119.600 -0.004 0.000 2.762 281 M HA 0.583 5.063 4.480 -0.000 0.000 0.306 281 M C 0.388 176.683 176.300 -0.008 0.000 1.223 281 M CA -1.121 54.171 55.300 -0.014 0.000 0.896 281 M CB 1.896 34.481 32.600 -0.024 0.000 1.684 281 M HN 0.351 nan 8.290 nan 0.000 0.491 282 I N -1.429 119.134 120.570 -0.012 0.000 2.447 282 I HA 0.410 4.580 4.170 -0.000 0.000 0.287 282 I C 0.775 176.885 176.117 -0.012 0.000 1.023 282 I CA -0.689 60.606 61.300 -0.008 0.000 1.083 282 I CB 2.168 40.167 38.000 -0.003 0.000 1.245 282 I HN 0.889 nan 8.210 nan 0.000 0.434 283 S N 2.674 118.367 115.700 -0.010 0.000 2.441 283 S HA -0.241 4.229 4.470 -0.000 0.000 0.242 283 S C 1.837 176.431 174.600 -0.011 0.000 1.018 283 S CA 1.612 59.805 58.200 -0.011 0.000 0.988 283 S CB -0.522 62.672 63.200 -0.009 0.000 0.778 283 S HN 0.892 nan 8.310 nan 0.000 0.498 284 S N 1.854 117.548 115.700 -0.009 0.000 2.368 284 S HA 0.214 4.684 4.470 -0.000 0.000 0.225 284 S C 0.767 175.360 174.600 -0.011 0.000 1.030 284 S CA 0.777 58.972 58.200 -0.008 0.000 0.999 284 S CB -0.508 62.689 63.200 -0.006 0.000 0.844 284 S HN 1.015 nan 8.310 nan 0.000 0.459 285 A N 0.998 123.809 122.820 -0.015 0.000 2.702 285 A HA 0.633 4.953 4.320 -0.000 0.000 0.305 285 A C -0.118 177.449 177.584 -0.028 0.000 1.213 285 A CA -0.702 51.323 52.037 -0.020 0.000 0.745 285 A CB 0.186 19.174 19.000 -0.020 0.000 1.161 285 A HN 0.790 nan 8.150 nan 0.000 0.445 286 I N -0.625 119.929 120.570 -0.026 0.000 3.336 286 I HA 0.427 4.597 4.170 -0.000 0.000 0.323 286 I C -1.349 174.752 176.117 -0.027 0.000 1.520 286 I CA -0.094 61.188 61.300 -0.031 0.000 0.959 286 I CB 0.203 38.187 38.000 -0.027 0.000 1.463 286 I HN 0.279 nan 8.210 nan 0.000 0.571 287 L N 2.263 123.471 121.223 -0.025 0.000 2.502 287 L HA 0.451 4.791 4.340 -0.000 0.000 0.247 287 L C -1.549 175.307 176.870 -0.023 0.000 1.180 287 L CA -1.138 53.689 54.840 -0.021 0.000 0.956 287 L CB 0.781 42.830 42.059 -0.015 0.000 1.282 287 L HN 0.090 nan 8.230 nan 0.000 0.470 288 P HA -0.103 nan 4.420 nan 0.000 0.213 288 P C 1.011 178.299 177.300 -0.019 0.000 1.170 288 P CA 0.946 64.028 63.100 -0.030 0.000 0.898 288 P CB 0.412 32.090 31.700 -0.036 0.000 0.787 289 L N -1.469 119.745 121.223 -0.015 0.000 2.425 289 L HA 0.118 4.458 4.340 -0.000 0.000 0.225 289 L C 0.290 177.156 176.870 -0.006 0.000 1.222 289 L CA 0.475 55.310 54.840 -0.008 0.000 0.832 289 L CB -0.084 41.971 42.059 -0.006 0.000 1.238 289 L HN -0.057 nan 8.230 nan 0.000 0.533 290 T N 0.184 114.737 114.554 -0.003 0.000 2.928 290 T HA 0.179 4.528 4.350 -0.000 0.000 0.296 290 T C -0.614 174.086 174.700 -0.000 0.000 1.000 290 T CA -0.763 61.336 62.100 -0.001 0.000 0.989 290 T CB 1.579 70.448 68.868 0.001 0.000 1.005 290 T HN 0.346 nan 8.240 nan 0.000 0.442 291 K N 2.489 122.888 120.400 -0.002 0.000 2.550 291 K HA 0.230 4.550 4.320 -0.000 0.000 0.280 291 K C -0.686 175.914 176.600 -0.000 0.000 0.987 291 K CA 0.130 56.416 56.287 -0.002 0.000 1.048 291 K CB 0.238 32.736 32.500 -0.003 0.000 0.879 291 K HN 0.334 nan 8.250 nan 0.000 0.491 292 V N 4.600 124.513 119.914 -0.002 0.000 2.495 292 V HA 0.031 4.151 4.120 -0.000 0.000 0.298 292 V C 0.395 176.485 176.094 -0.007 0.000 1.031 292 V CA -0.744 61.555 62.300 -0.001 0.000 0.871 292 V CB 1.646 33.469 31.823 0.000 0.000 0.988 292 V HN 0.902 nan 8.190 nan 0.000 0.432 293 D N 1.981 122.377 120.400 -0.006 0.000 2.355 293 D HA -0.177 4.463 4.640 -0.000 0.000 0.192 293 D C 1.047 177.336 176.300 -0.019 0.000 1.014 293 D CA 2.421 56.414 54.000 -0.011 0.000 0.862 293 D CB 0.018 40.811 40.800 -0.010 0.000 0.986 293 D HN 0.622 nan 8.370 nan 0.000 0.456 294 S N -2.255 113.427 115.700 -0.029 0.000 2.627 294 S HA 0.350 4.820 4.470 -0.000 0.000 0.283 294 S C 0.364 174.934 174.600 -0.050 0.000 1.127 294 S CA -0.905 57.271 58.200 -0.040 0.000 0.863 294 S CB 1.258 64.427 63.200 -0.052 0.000 1.121 294 S HN 0.242 nan 8.310 nan 0.000 0.479 295 I N 2.358 122.898 120.570 -0.050 0.000 2.700 295 I HA -0.050 4.120 4.170 -0.000 0.000 0.261 295 I C 1.401 177.465 176.117 -0.090 0.000 1.219 295 I CA 1.814 63.083 61.300 -0.052 0.000 1.463 295 I CB -0.079 37.896 38.000 -0.041 0.000 1.092 295 I HN 0.843 nan 8.210 nan 0.000 0.452 296 T N -3.260 111.219 114.554 -0.125 0.000 3.248 296 T HA 0.208 4.558 4.350 -0.000 0.000 0.271 296 T C 0.386 174.908 174.700 -0.297 0.000 1.005 296 T CA -0.398 61.567 62.100 -0.226 0.000 0.902 296 T CB -0.433 68.314 68.868 -0.201 0.000 1.102 296 T HN 0.020 nan 8.240 nan 0.000 0.548 297 T N 3.355 117.799 114.554 -0.183 0.000 2.762 297 T HA 0.490 4.840 4.350 -0.000 0.000 0.303 297 T C -0.153 174.514 174.700 -0.055 0.000 0.977 297 T CA -0.533 61.493 62.100 -0.123 0.000 0.961 297 T CB -0.127 68.715 68.868 -0.044 0.000 0.944 297 T HN 0.164 nan 8.240 nan 0.000 0.481 298 F N 0.000 119.950 119.950 0.001 0.000 2.286 298 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 298 F CA 0.000 58.000 58.000 0.001 0.000 1.383 298 F CB 0.000 39.000 39.000 0.001 0.000 1.145 298 F HN 0.000 nan 8.300 nan 0.000 0.574