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 1fxz_1_C DATA FIRST_RESID 10 DATA SEQUENCE NEcQIQKLNA LKPDNRIESE GGLIETWNPN NKPFQcAGVA LSRCTLNRNA DATA SEQUENCE LRRPSYTNGP QEIYIQQGKG IFGMIYPGcP STXXXXXXXX XXXXXXXXXX DATA SEQUENCE RHQKIYNFRE GDLIAVPTGV AWWMYNNEDT PVVAVSIIDT NSLENQLDQM DATA SEQUENCE PRRFYLAGNQ EQEFLKYQQX XXXXXXXXXX XXXXXXXXGG SILSGFTLEF DATA SEQUENCE LEHAFSVDKQ IAKNLQGEXX XXXKGAIVTV KGGLSVIKPX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXIcT MRLRHNIGQT DATA SEQUENCE SSPDIYNPQA GSVTTATSLD FPALSWLRLS AEFGSLRKNA MFVPHYNLNA DATA SEQUENCE NSIIYALNGR ALIQVVNCNG ERVFDGELQE GRVLIVPQNF VVAARSQSDN DATA SEQUENCE FEYVSFKTND TPMIGTLAGA NSLLNALPEE VIQHTFNLKS QQARQIKNNN DATA SEQUENCE PFKFLVPPQE S 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.528 175.510 0.030 0.000 1.280 10 N CA 0.000 53.066 53.050 0.027 0.000 0.885 10 N CB 0.000 38.507 38.487 0.032 0.000 1.341 11 E N 0.060 120.274 120.200 0.023 0.000 2.118 11 E HA -0.077 4.273 4.350 0.000 0.000 0.195 11 E C 0.773 177.382 176.600 0.016 0.000 0.992 11 E CA 1.449 57.860 56.400 0.019 0.000 0.804 11 E CB 0.097 29.802 29.700 0.009 0.000 0.741 11 E HN 0.572 nan 8.360 nan 0.000 0.458 12 c N 0.826 119.436 118.600 0.017 0.000 2.673 12 c HA 0.112 4.682 4.570 0.000 0.000 0.274 12 c C 1.043 175.199 174.090 0.110 0.000 1.276 12 c CA -0.512 55.828 56.329 0.018 0.000 1.701 12 c CB -1.139 41.357 42.510 -0.023 0.000 1.836 12 c HN 0.356 nan 8.230 nan 0.000 0.596 13 Q N 1.676 121.532 119.800 0.093 0.000 3.181 13 Q HA 0.344 4.684 4.340 0.000 0.000 0.293 13 Q C -0.659 175.402 176.000 0.102 0.000 1.406 13 Q CA 0.004 55.871 55.803 0.107 0.000 1.026 13 Q CB -0.186 28.591 28.738 0.066 0.000 1.630 13 Q HN 0.628 nan 8.270 nan 0.000 0.553 14 I N 1.664 122.322 120.570 0.148 0.000 2.396 14 I HA 0.054 4.224 4.170 0.000 0.000 0.292 14 I C 1.065 177.258 176.117 0.128 0.000 0.999 14 I CA -0.465 60.912 61.300 0.128 0.000 1.310 14 I CB 1.572 39.649 38.000 0.128 0.000 1.404 14 I HN 0.331 nan 8.210 nan 0.000 0.496 15 Q N 3.737 123.590 119.800 0.089 0.000 2.297 15 Q HA 0.210 4.550 4.340 0.000 0.000 0.203 15 Q C 0.241 176.289 176.000 0.080 0.000 0.931 15 Q CA 0.903 56.747 55.803 0.068 0.000 0.885 15 Q CB 0.519 29.286 28.738 0.049 0.000 0.991 15 Q HN 0.455 nan 8.270 nan 0.000 0.498 16 K N 0.640 121.098 120.400 0.097 0.000 2.656 16 K HA 0.332 4.653 4.320 0.000 0.000 0.253 16 K C -1.255 175.428 176.600 0.137 0.000 1.002 16 K CA -0.150 56.209 56.287 0.120 0.000 0.880 16 K CB 1.138 33.696 32.500 0.096 0.000 1.232 16 K HN 0.017 nan 8.250 nan 0.000 0.456 17 L N 2.888 124.216 121.223 0.174 0.000 2.395 17 L HA 0.362 4.702 4.340 0.000 0.000 0.269 17 L C -0.158 176.832 176.870 0.200 0.000 1.133 17 L CA -0.579 54.326 54.840 0.108 0.000 0.812 17 L CB 0.603 42.668 42.059 0.010 0.000 1.125 17 L HN 0.572 nan 8.230 nan 0.000 0.452 18 N N 0.423 119.174 118.700 0.085 0.000 2.284 18 N HA 0.574 5.314 4.740 0.000 0.000 0.289 18 N C -0.962 174.571 175.510 0.038 0.000 1.179 18 N CA -0.709 52.447 53.050 0.176 0.000 0.774 18 N CB 1.714 40.302 38.487 0.169 0.000 1.548 18 N HN 0.652 nan 8.380 nan 0.000 0.473 19 A N 1.467 124.357 122.820 0.117 0.000 2.438 19 A HA 0.350 4.670 4.320 0.000 0.000 0.280 19 A C -0.185 177.498 177.584 0.166 0.000 1.160 19 A CA -0.214 51.869 52.037 0.075 0.000 0.821 19 A CB -0.667 18.428 19.000 0.158 0.000 1.101 19 A HN 0.610 nan 8.150 nan 0.000 0.515 20 L N 2.844 124.198 121.223 0.219 0.000 2.375 20 L HA 0.395 4.735 4.340 0.000 0.000 0.271 20 L C 0.548 177.761 176.870 0.571 0.000 1.107 20 L CA -0.317 54.749 54.840 0.377 0.000 0.806 20 L CB 1.019 43.372 42.059 0.490 0.000 1.146 20 L HN 0.663 nan 8.230 nan 0.000 0.447 21 K N 2.446 123.048 120.400 0.337 0.000 2.238 21 K HA 0.519 4.839 4.320 0.000 0.000 0.239 21 K C -2.482 173.799 176.600 -0.531 0.000 0.987 21 K CA -1.778 54.543 56.287 0.057 0.000 0.857 21 K CB 1.603 34.112 32.500 0.015 0.000 1.154 21 K HN 0.327 nan 8.250 nan 0.000 0.439 22 P HA 0.000 nan 4.420 nan 0.000 0.275 22 P C -0.714 176.368 177.300 -0.362 0.000 1.228 22 P CA 0.135 62.639 63.100 -0.993 0.000 0.786 22 P CB 0.616 31.685 31.700 -1.052 0.000 0.927 23 D N 0.663 120.963 120.400 -0.167 0.000 2.479 23 D HA 0.093 4.733 4.640 0.000 0.000 0.218 23 D C -0.483 175.809 176.300 -0.014 0.000 1.177 23 D CA -0.193 53.786 54.000 -0.035 0.000 0.830 23 D CB -0.257 40.583 40.800 0.066 0.000 1.014 23 D HN 0.183 nan 8.370 nan 0.000 0.503 24 N N 0.243 118.910 118.700 -0.055 0.000 2.478 24 N HA 0.304 5.044 4.740 0.000 0.000 0.291 24 N C -1.653 173.800 175.510 -0.096 0.000 1.090 24 N CA -0.412 52.596 53.050 -0.069 0.000 0.911 24 N CB 1.762 40.222 38.487 -0.045 0.000 1.546 24 N HN -0.093 nan 8.380 nan 0.000 0.500 25 R N 3.078 123.525 120.500 -0.089 0.000 2.494 25 R HA 0.603 4.944 4.340 0.000 0.000 0.305 25 R C -0.590 175.666 176.300 -0.074 0.000 0.959 25 R CA -0.602 55.453 56.100 -0.075 0.000 0.864 25 R CB 1.690 31.954 30.300 -0.059 0.000 1.159 25 R HN 0.494 nan 8.270 nan 0.000 0.446 26 I N 2.935 123.465 120.570 -0.067 0.000 2.563 26 I HA 0.165 4.336 4.170 0.000 0.000 0.276 26 I C -0.301 175.786 176.117 -0.049 0.000 1.074 26 I CA -0.428 60.830 61.300 -0.070 0.000 1.124 26 I CB 1.697 39.641 38.000 -0.093 0.000 1.225 26 I HN 0.488 nan 8.210 nan 0.000 0.482 27 E N 3.838 124.013 120.200 -0.042 0.000 2.376 27 E HA 0.261 4.611 4.350 0.000 0.000 0.266 27 E C -0.355 176.226 176.600 -0.033 0.000 1.009 27 E CA 0.123 56.506 56.400 -0.028 0.000 0.902 27 E CB 1.108 30.793 29.700 -0.024 0.000 0.972 27 E HN 0.465 nan 8.360 nan 0.000 0.439 28 S N 1.783 117.470 115.700 -0.023 0.000 2.751 28 S HA 0.094 4.564 4.470 0.000 0.000 0.310 28 S C 1.002 175.593 174.600 -0.014 0.000 1.128 28 S CA -0.952 57.232 58.200 -0.027 0.000 0.931 28 S CB 1.604 64.790 63.200 -0.024 0.000 1.177 28 S HN 0.717 nan 8.310 nan 0.000 0.530 29 E N 0.825 121.016 120.200 -0.014 0.000 2.049 29 E HA -0.155 4.196 4.350 0.000 0.000 0.198 29 E C 1.296 177.900 176.600 0.008 0.000 1.007 29 E CA 1.445 57.843 56.400 -0.005 0.000 0.809 29 E CB -0.426 29.271 29.700 -0.005 0.000 0.749 29 E HN 0.779 nan 8.360 nan 0.000 0.450 30 G N -0.855 107.955 108.800 0.018 0.000 3.575 30 G HA2 0.468 4.428 3.960 0.000 0.000 0.273 30 G HA3 0.468 4.428 3.960 0.000 0.000 0.273 30 G C 0.013 174.930 174.900 0.029 0.000 1.053 30 G CA 0.233 45.348 45.100 0.026 0.000 0.803 30 G HN 0.472 nan 8.290 nan 0.000 0.528 31 G N -0.733 108.082 108.800 0.025 0.000 2.500 31 G HA2 0.540 4.500 3.960 0.000 0.000 0.299 31 G HA3 0.540 4.500 3.960 0.000 0.000 0.299 31 G C -2.224 172.690 174.900 0.024 0.000 1.242 31 G CA -0.521 44.599 45.100 0.033 0.000 0.859 31 G HN 0.698 nan 8.290 nan 0.000 0.481 32 L N -0.806 120.437 121.223 0.033 0.000 2.518 32 L HA 0.847 5.187 4.340 0.000 0.000 0.257 32 L C -1.624 175.265 176.870 0.032 0.000 0.980 32 L CA -0.697 54.156 54.840 0.022 0.000 0.837 32 L CB 2.173 44.246 42.059 0.023 0.000 1.410 32 L HN 0.547 nan 8.230 nan 0.000 0.410 33 I N 2.708 123.283 120.570 0.009 0.000 2.468 33 I HA 0.420 4.590 4.170 0.000 0.000 0.285 33 I C -0.919 175.188 176.117 -0.017 0.000 1.039 33 I CA -0.447 60.858 61.300 0.009 0.000 1.074 33 I CB 1.928 39.919 38.000 -0.015 0.000 1.228 33 I HN 0.611 nan 8.210 nan 0.000 0.436 34 E N 4.279 124.486 120.200 0.012 0.000 2.195 34 E HA 0.594 4.944 4.350 0.000 0.000 0.271 34 E C -0.771 175.840 176.600 0.019 0.000 0.923 34 E CA -0.714 55.664 56.400 -0.037 0.000 0.790 34 E CB 2.427 32.081 29.700 -0.076 0.000 1.155 34 E HN 0.601 nan 8.360 nan 0.000 0.402 35 T N -1.160 113.389 114.554 -0.007 0.000 2.916 35 T HA 0.367 4.717 4.350 0.000 0.000 0.298 35 T C -0.676 174.143 174.700 0.199 0.000 1.031 35 T CA -0.916 61.283 62.100 0.165 0.000 0.993 35 T CB 0.743 69.640 68.868 0.048 0.000 1.045 35 T HN 0.380 nan 8.240 nan 0.000 0.454 36 W N 2.091 123.382 121.300 -0.014 0.000 2.251 36 W HA 0.302 4.962 4.660 0.000 0.000 0.329 36 W C 0.802 177.123 176.519 -0.330 0.000 1.234 36 W CA -0.650 56.637 57.345 -0.097 0.000 1.228 36 W CB 0.962 30.345 29.460 -0.129 0.000 1.135 36 W HN 0.656 nan 8.180 nan 0.000 0.576 37 N N 4.462 123.114 118.700 -0.080 0.000 2.452 37 N HA -0.006 4.734 4.740 0.000 0.000 0.266 37 N C -1.486 173.750 175.510 -0.457 0.000 1.209 37 N CA -0.602 52.205 53.050 -0.405 0.000 0.929 37 N CB 1.173 39.620 38.487 -0.067 0.000 1.063 37 N HN 0.082 nan 8.380 nan 0.000 0.472 38 P HA 0.121 nan 4.420 nan 0.000 0.257 38 P C -0.372 176.829 177.300 -0.164 0.000 1.325 38 P CA 0.438 63.284 63.100 -0.422 0.000 0.850 38 P CB 0.076 31.517 31.700 -0.432 0.000 1.324 39 N N -0.676 117.959 118.700 -0.108 0.000 2.171 39 N HA 0.073 4.813 4.740 0.000 0.000 0.212 39 N C -0.105 175.440 175.510 0.058 0.000 1.184 39 N CA -0.405 52.643 53.050 -0.003 0.000 0.888 39 N CB 0.077 38.571 38.487 0.011 0.000 1.038 39 N HN -0.000 nan 8.380 nan 0.000 0.517 40 N N 1.511 120.274 118.700 0.105 0.000 2.513 40 N HA 0.024 4.764 4.740 0.000 0.000 0.268 40 N C 0.904 176.496 175.510 0.137 0.000 1.180 40 N CA 0.143 53.277 53.050 0.141 0.000 0.948 40 N CB 0.950 39.565 38.487 0.214 0.000 1.083 40 N HN 0.009 nan 8.380 nan 0.000 0.455 41 K N 2.563 123.018 120.400 0.091 0.000 2.089 41 K HA -0.174 4.146 4.320 0.000 0.000 0.210 41 K C -0.949 175.673 176.600 0.037 0.000 1.048 41 K CA 1.613 57.937 56.287 0.062 0.000 0.926 41 K CB -0.599 31.931 32.500 0.051 0.000 0.714 41 K HN 0.417 nan 8.250 nan 0.000 0.448 42 P HA -0.167 nan 4.420 nan 0.000 0.215 42 P C 0.965 178.176 177.300 -0.149 0.000 1.157 42 P CA 1.397 64.431 63.100 -0.109 0.000 0.874 42 P CB -0.022 31.574 31.700 -0.173 0.000 0.790 43 F N -0.570 119.362 119.950 -0.029 0.000 2.259 43 F HA -0.107 4.420 4.527 0.000 0.000 0.298 43 F C 2.467 178.236 175.800 -0.051 0.000 1.088 43 F CA 1.217 59.189 58.000 -0.047 0.000 1.358 43 F CB -0.809 38.166 39.000 -0.041 0.000 1.040 43 F HN -0.090 nan 8.300 nan 0.000 0.505 44 Q N -0.890 118.988 119.800 0.129 0.000 2.084 44 Q HA -0.238 4.102 4.340 0.000 0.000 0.202 44 Q C 2.625 178.638 176.000 0.022 0.000 0.978 44 Q CA 1.683 57.523 55.803 0.061 0.000 0.844 44 Q CB -1.296 27.468 28.738 0.044 0.000 0.898 44 Q HN 0.543 nan 8.270 nan 0.000 0.426 45 c N 0.513 119.109 118.600 -0.006 0.000 2.440 45 c HA 0.018 4.588 4.570 0.000 0.000 0.278 45 c C 2.786 176.837 174.090 -0.065 0.000 1.295 45 c CA 0.964 57.265 56.329 -0.046 0.000 1.738 45 c CB -0.919 41.540 42.510 -0.084 0.000 1.987 45 c HN 0.529 nan 8.230 nan 0.000 0.492 46 A N -0.523 122.258 122.820 -0.065 0.000 1.872 46 A HA 0.352 4.672 4.320 0.000 0.000 0.214 46 A C 2.190 179.765 177.584 -0.016 0.000 1.187 46 A CA 1.973 53.970 52.037 -0.066 0.000 0.614 46 A CB -1.178 17.763 19.000 -0.099 0.000 0.826 46 A HN 1.701 nan 8.150 nan 0.000 0.442 47 G N -1.809 107.004 108.800 0.022 0.000 2.141 47 G HA2 -0.069 3.891 3.960 0.000 0.000 0.231 47 G HA3 -0.069 3.891 3.960 0.000 0.000 0.231 47 G C 0.366 175.275 174.900 0.014 0.000 0.984 47 G CA 0.753 45.860 45.100 0.011 0.000 0.660 47 G HN 1.770 nan 8.290 nan 0.000 0.525 48 V N -3.184 116.773 119.914 0.070 0.000 3.204 48 V HA 1.033 5.153 4.120 0.000 0.000 0.316 48 V C 0.185 176.287 176.094 0.015 0.000 1.160 48 V CA -0.623 61.701 62.300 0.039 0.000 1.044 48 V CB 2.004 33.856 31.823 0.048 0.000 1.136 48 V HN 1.935 nan 8.190 nan 0.000 0.455 49 A N 1.468 124.225 122.820 -0.105 0.000 2.530 49 A HA 0.719 5.040 4.320 0.000 0.000 0.279 49 A C -0.987 176.508 177.584 -0.148 0.000 1.109 49 A CA -0.370 51.519 52.037 -0.247 0.000 0.763 49 A CB 0.838 19.634 19.000 -0.341 0.000 1.257 49 A HN 1.038 nan 8.150 nan 0.000 0.424 50 L N 1.771 122.862 121.223 -0.219 0.000 2.439 50 L HA 0.766 5.106 4.340 0.000 0.000 0.261 50 L C 0.502 177.454 176.870 0.136 0.000 1.153 50 L CA -0.019 54.737 54.840 -0.140 0.000 0.808 50 L CB 1.662 43.514 42.059 -0.344 0.000 1.126 50 L HN 0.766 nan 8.230 nan 0.000 0.460 51 S N 2.896 118.678 115.700 0.137 0.000 2.543 51 S HA 0.447 4.917 4.470 0.000 0.000 0.273 51 S C -1.234 173.512 174.600 0.243 0.000 1.152 51 S CA -0.861 57.507 58.200 0.281 0.000 0.910 51 S CB 1.309 64.646 63.200 0.229 0.000 1.105 51 S HN 0.677 nan 8.310 nan 0.000 0.465 52 R N 3.546 124.244 120.500 0.331 0.000 2.371 52 R HA 0.603 4.943 4.340 0.000 0.000 0.312 52 R C -1.492 174.905 176.300 0.161 0.000 0.980 52 R CA -0.407 55.838 56.100 0.241 0.000 0.867 52 R CB 0.231 30.755 30.300 0.374 0.000 1.163 52 R HN 0.735 nan 8.270 nan 0.000 0.492 53 C N 3.101 122.480 119.300 0.131 0.000 2.255 53 C HA 0.431 4.891 4.460 0.000 0.000 0.326 53 C C 0.551 175.610 174.990 0.116 0.000 1.258 53 C CA -0.514 58.577 59.018 0.122 0.000 1.676 53 C CB 0.798 28.627 27.740 0.149 0.000 2.314 53 C HN 0.730 nan 8.230 nan 0.000 0.509 54 T N 4.868 119.484 114.554 0.102 0.000 2.797 54 T HA 0.702 5.052 4.350 0.000 0.000 0.279 54 T C -0.901 173.852 174.700 0.088 0.000 0.991 54 T CA -0.494 61.665 62.100 0.099 0.000 0.979 54 T CB 0.264 69.188 68.868 0.094 0.000 0.943 54 T HN 0.579 nan 8.240 nan 0.000 0.444 55 L N 4.836 126.115 121.223 0.093 0.000 2.343 55 L HA 0.528 4.868 4.340 0.000 0.000 0.278 55 L C 0.554 177.449 176.870 0.042 0.000 0.996 55 L CA -1.112 53.774 54.840 0.077 0.000 0.831 55 L CB 1.296 43.418 42.059 0.105 0.000 1.232 55 L HN 0.681 nan 8.230 nan 0.000 0.413 56 N N 1.686 120.401 118.700 0.024 0.000 2.262 56 N HA 0.198 4.938 4.740 0.000 0.000 0.260 56 N C 0.078 175.567 175.510 -0.035 0.000 1.305 56 N CA -0.703 52.349 53.050 0.004 0.000 0.913 56 N CB 0.510 39.004 38.487 0.011 0.000 1.116 56 N HN 0.517 nan 8.380 nan 0.000 0.512 57 R N 0.800 121.277 120.500 -0.038 0.000 2.570 57 R HA -0.089 4.252 4.340 0.000 0.000 0.277 57 R C -0.302 175.957 176.300 -0.068 0.000 1.039 57 R CA 0.596 56.654 56.100 -0.069 0.000 1.065 57 R CB -0.236 30.044 30.300 -0.033 0.000 0.964 57 R HN 0.742 nan 8.270 nan 0.000 0.428 58 N N 0.359 118.968 118.700 -0.152 0.000 2.828 58 N HA -0.255 4.485 4.740 0.000 0.000 0.248 58 N C -1.045 174.483 175.510 0.031 0.000 1.044 58 N CA 0.590 53.609 53.050 -0.051 0.000 0.851 58 N CB -0.663 37.889 38.487 0.108 0.000 1.136 58 N HN 0.700 nan 8.380 nan 0.000 0.572 59 A N 0.748 123.520 122.820 -0.081 0.000 2.409 59 A HA 0.475 4.796 4.320 0.000 0.000 0.262 59 A C 0.070 177.762 177.584 0.180 0.000 1.113 59 A CA -0.050 52.020 52.037 0.055 0.000 0.790 59 A CB 0.569 19.589 19.000 0.034 0.000 1.046 59 A HN 0.257 nan 8.150 nan 0.000 0.496 60 L N 4.000 125.399 121.223 0.292 0.000 2.316 60 L HA 0.391 4.731 4.340 0.000 0.000 0.280 60 L C 0.088 177.108 176.870 0.250 0.000 1.006 60 L CA -0.383 54.694 54.840 0.395 0.000 0.836 60 L CB 1.092 43.350 42.059 0.331 0.000 1.221 60 L HN 0.903 nan 8.230 nan 0.000 0.418 61 R N 5.282 125.945 120.500 0.272 0.000 2.296 61 R HA 0.227 4.567 4.340 0.000 0.000 0.323 61 R C -0.071 176.324 176.300 0.158 0.000 1.067 61 R CA -0.449 55.758 56.100 0.178 0.000 0.946 61 R CB 0.572 30.959 30.300 0.145 0.000 0.991 61 R HN 0.671 nan 8.270 nan 0.000 0.448 62 R N 4.646 125.223 120.500 0.127 0.000 2.679 62 R HA 0.058 4.398 4.340 0.000 0.000 0.268 62 R C -2.098 174.264 176.300 0.102 0.000 1.044 62 R CA -1.366 54.805 56.100 0.117 0.000 1.105 62 R CB -0.009 30.353 30.300 0.104 0.000 0.989 62 R HN 0.465 nan 8.270 nan 0.000 0.447 63 P HA -0.089 nan 4.420 nan 0.000 0.260 63 P C -0.763 176.530 177.300 -0.012 0.000 1.172 63 P CA 0.754 63.897 63.100 0.070 0.000 0.760 63 P CB 0.620 32.397 31.700 0.129 0.000 0.773 64 S N 2.516 118.092 115.700 -0.205 0.000 2.625 64 S HA 0.854 5.324 4.470 0.000 0.000 0.271 64 S C -1.348 173.190 174.600 -0.103 0.000 1.161 64 S CA -0.792 57.210 58.200 -0.329 0.000 0.820 64 S CB 1.525 64.229 63.200 -0.826 0.000 1.137 64 S HN 0.467 nan 8.310 nan 0.000 0.470 65 Y N -1.953 118.311 120.300 -0.060 0.000 2.670 65 Y HA 0.883 5.434 4.550 0.000 0.000 0.334 65 Y C -0.798 175.161 175.900 0.099 0.000 1.185 65 Y CA -1.046 57.089 58.100 0.058 0.000 1.053 65 Y CB 0.885 39.352 38.460 0.012 0.000 1.298 65 Y HN 0.830 nan 8.280 nan 0.000 0.459 66 T N 0.532 115.265 114.554 0.298 0.000 2.887 66 T HA 0.302 4.652 4.350 0.000 0.000 0.292 66 T C -0.658 174.141 174.700 0.165 0.000 1.087 66 T CA -1.157 61.073 62.100 0.217 0.000 1.009 66 T CB 1.259 70.228 68.868 0.168 0.000 1.203 66 T HN 0.788 nan 8.240 nan 0.000 0.518 67 N N 0.312 119.092 118.700 0.132 0.000 2.994 67 N HA 0.421 5.161 4.740 0.000 0.000 0.306 67 N C 0.023 175.562 175.510 0.048 0.000 1.348 67 N CA -0.529 52.564 53.050 0.072 0.000 1.109 67 N CB 0.442 38.990 38.487 0.102 0.000 1.415 67 N HN 0.986 nan 8.380 nan 0.000 0.529 68 G N 0.200 109.028 108.800 0.046 0.000 2.387 68 G HA2 0.334 4.294 3.960 0.000 0.000 0.294 68 G HA3 0.334 4.294 3.960 0.000 0.000 0.294 68 G C -3.541 171.374 174.900 0.025 0.000 1.509 68 G CA -0.874 44.239 45.100 0.021 0.000 0.806 68 G HN -0.013 nan 8.290 nan 0.000 0.546 69 P HA 0.331 nan 4.420 nan 0.000 0.271 69 P C -0.592 176.696 177.300 -0.020 0.000 1.218 69 P CA -0.004 63.101 63.100 0.008 0.000 0.780 69 P CB 1.137 32.840 31.700 0.004 0.000 0.901 70 Q N 1.153 120.929 119.800 -0.039 0.000 2.389 70 Q HA 0.439 4.780 4.340 0.000 0.000 0.277 70 Q C -1.433 174.494 176.000 -0.122 0.000 1.082 70 Q CA -0.681 55.072 55.803 -0.083 0.000 0.810 70 Q CB 1.983 30.680 28.738 -0.068 0.000 1.374 70 Q HN 0.361 nan 8.270 nan 0.000 0.422 71 E N 3.948 124.066 120.200 -0.137 0.000 2.274 71 E HA 0.376 4.726 4.350 0.000 0.000 0.269 71 E C -1.505 175.036 176.600 -0.098 0.000 0.891 71 E CA -0.472 55.878 56.400 -0.083 0.000 0.784 71 E CB 1.225 30.942 29.700 0.028 0.000 1.225 71 E HN 0.611 nan 8.360 nan 0.000 0.412 72 I N 4.577 125.058 120.570 -0.149 0.000 2.339 72 I HA 0.266 4.437 4.170 0.000 0.000 0.290 72 I C -0.774 175.309 176.117 -0.058 0.000 0.994 72 I CA -0.979 60.221 61.300 -0.168 0.000 1.191 72 I CB 0.906 38.641 38.000 -0.442 0.000 1.343 72 I HN 0.512 nan 8.210 nan 0.000 0.458 73 Y N 7.431 127.731 120.300 -0.000 0.000 2.323 73 Y HA 0.531 5.081 4.550 0.000 0.000 0.331 73 Y C -0.581 175.251 175.900 -0.113 0.000 1.092 73 Y CA -0.764 57.311 58.100 -0.042 0.000 1.150 73 Y CB 1.058 39.528 38.460 0.017 0.000 1.200 73 Y HN 0.374 nan 8.280 nan 0.000 0.472 74 I N 6.317 126.345 120.570 -0.903 0.000 2.307 74 I HA 0.139 4.309 4.170 0.000 0.000 0.287 74 I C 1.086 176.877 176.117 -0.545 0.000 1.054 74 I CA 0.047 61.011 61.300 -0.559 0.000 1.218 74 I CB 0.976 38.718 38.000 -0.431 0.000 1.398 74 I HN 0.814 nan 8.210 nan 0.000 0.475 75 Q N 5.471 125.213 119.800 -0.097 0.000 2.124 75 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 75 Q C -0.065 175.982 176.000 0.079 0.000 0.977 75 Q CA 1.387 57.289 55.803 0.165 0.000 0.850 75 Q CB 0.470 29.377 28.738 0.282 0.000 0.901 75 Q HN 0.778 nan 8.270 nan 0.000 0.429 76 Q N -2.679 117.153 119.800 0.054 0.000 2.527 76 Q HA 0.572 4.912 4.340 0.000 0.000 0.280 76 Q C -0.826 175.223 176.000 0.080 0.000 0.977 76 Q CA -0.587 55.249 55.803 0.057 0.000 0.837 76 Q CB 1.631 30.413 28.738 0.075 0.000 1.454 76 Q HN 0.184 nan 8.270 nan 0.000 0.387 77 G N 1.070 109.904 108.800 0.057 0.000 2.555 77 G HA2 0.046 4.006 3.960 0.000 0.000 0.686 77 G HA3 0.046 4.006 3.960 0.000 0.000 0.686 77 G C -1.717 173.180 174.900 -0.005 0.000 1.275 77 G CA -0.787 44.342 45.100 0.048 0.000 0.871 77 G HN 0.585 nan 8.290 nan 0.000 0.603 78 K N 0.014 120.309 120.400 -0.174 0.000 2.507 78 K HA 0.722 5.043 4.320 0.000 0.000 0.251 78 K C 0.351 176.555 176.600 -0.661 0.000 0.943 78 K CA -0.113 55.932 56.287 -0.403 0.000 0.794 78 K CB 2.117 34.477 32.500 -0.232 0.000 1.188 78 K HN 1.300 nan 8.250 nan 0.000 0.428 79 G N 1.913 109.908 108.800 -1.341 0.000 2.782 79 G HA2 0.660 4.620 3.960 0.000 0.000 0.304 79 G HA3 0.660 4.620 3.960 0.000 0.000 0.304 79 G C -1.399 173.162 174.900 -0.565 0.000 1.315 79 G CA -0.843 43.737 45.100 -0.867 0.000 0.791 79 G HN 0.577 nan 8.290 nan 0.000 0.519 80 I N -1.972 118.600 120.570 0.004 0.000 2.740 80 I HA 0.935 5.105 4.170 0.000 0.000 0.303 80 I C -1.220 175.122 176.117 0.375 0.000 1.044 80 I CA -1.254 60.164 61.300 0.197 0.000 1.064 80 I CB 2.354 40.458 38.000 0.174 0.000 1.249 80 I HN 0.593 nan 8.210 nan 0.000 0.433 81 F N 2.104 122.088 119.950 0.056 0.000 2.619 81 F HA 0.945 5.472 4.527 0.000 0.000 0.308 81 F C -0.755 174.779 175.800 -0.444 0.000 1.097 81 F CA -0.674 57.228 58.000 -0.163 0.000 0.953 81 F CB 1.694 40.730 39.000 0.060 0.000 1.287 81 F HN 0.733 nan 8.300 nan 0.000 0.446 82 G N 4.519 112.659 108.800 -1.099 0.000 2.662 82 G HA2 0.595 4.556 3.960 0.000 0.000 0.302 82 G HA3 0.595 4.556 3.960 0.000 0.000 0.302 82 G C -1.625 173.070 174.900 -0.341 0.000 1.389 82 G CA -1.214 43.362 45.100 -0.874 0.000 0.998 82 G HN 0.660 nan 8.290 nan 0.000 0.502 83 M N 2.566 122.126 119.600 -0.067 0.000 2.268 83 M HA 0.412 4.892 4.480 0.000 0.000 0.344 83 M C -0.600 175.827 176.300 0.212 0.000 1.106 83 M CA -0.551 54.852 55.300 0.171 0.000 1.010 83 M CB 1.940 34.633 32.600 0.154 0.000 1.649 83 M HN 0.300 nan 8.290 nan 0.000 0.443 84 I N 3.536 124.257 120.570 0.252 0.000 2.276 84 I HA 0.190 4.360 4.170 0.000 0.000 0.290 84 I C -0.761 175.451 176.117 0.158 0.000 1.109 84 I CA -0.468 60.961 61.300 0.215 0.000 1.229 84 I CB -0.298 37.826 38.000 0.206 0.000 1.452 84 I HN 0.524 nan 8.210 nan 0.000 0.497 85 Y N 9.184 129.520 120.300 0.061 0.000 2.336 85 Y HA 0.266 4.816 4.550 0.000 0.000 0.335 85 Y C -1.331 174.575 175.900 0.010 0.000 1.046 85 Y CA -1.730 56.380 58.100 0.017 0.000 1.198 85 Y CB 1.028 39.478 38.460 -0.017 0.000 1.182 85 Y HN 0.393 nan 8.280 nan 0.000 0.502 86 P HA -0.187 nan 4.420 nan 0.000 0.212 86 P C 0.281 177.627 177.300 0.075 0.000 1.174 86 P CA 1.656 64.685 63.100 -0.118 0.000 0.934 86 P CB -0.128 31.413 31.700 -0.264 0.000 0.791 87 G N -0.208 108.715 108.800 0.204 0.000 2.605 87 G HA2 0.371 4.331 3.960 0.000 0.000 0.301 87 G HA3 0.371 4.331 3.960 0.000 0.000 0.301 87 G C -0.481 174.554 174.900 0.225 0.000 0.881 87 G CA -0.052 45.167 45.100 0.199 0.000 1.553 87 G HN 0.343 nan 8.290 nan 0.000 0.483 88 c N 2.979 121.666 118.600 0.145 0.000 3.239 88 c HA 0.638 5.208 4.570 0.000 0.000 0.329 88 c C -2.286 171.845 174.090 0.067 0.000 1.252 88 c CA -0.886 55.505 56.329 0.103 0.000 1.323 88 c CB 2.511 45.104 42.510 0.139 0.000 1.663 88 c HN 0.733 nan 8.230 nan 0.000 0.487 89 P HA 0.429 nan 4.420 nan 0.000 0.294 89 P C -1.074 176.245 177.300 0.031 0.000 1.294 89 P CA -0.089 63.028 63.100 0.028 0.000 0.827 89 P CB 1.371 33.077 31.700 0.011 0.000 0.992 90 S N 1.853 117.568 115.700 0.025 0.000 2.452 90 S HA 0.411 4.882 4.470 0.000 0.000 0.284 90 S C 0.187 174.770 174.600 -0.029 0.000 1.171 90 S CA 0.016 58.227 58.200 0.019 0.000 1.064 90 S CB -0.005 63.213 63.200 0.030 0.000 0.967 90 S HN 0.829 nan 8.310 nan 0.000 0.484 111 H N 0.154 119.244 119.070 0.032 0.000 3.042 111 H HA 0.473 5.029 4.556 0.000 0.000 0.346 111 H C -1.019 174.347 175.328 0.064 0.000 1.294 111 H CA -0.830 55.253 56.048 0.057 0.000 1.141 111 H CB 0.715 30.520 29.762 0.073 0.000 1.872 111 H HN -0.015 nan 8.280 nan 0.000 0.541 112 Q N 0.996 120.978 119.800 0.304 0.000 2.535 112 Q HA 0.166 4.506 4.340 0.000 0.000 0.228 112 Q C -0.108 176.057 176.000 0.275 0.000 1.062 112 Q CA -0.592 55.345 55.803 0.224 0.000 0.967 112 Q CB 0.710 29.565 28.738 0.195 0.000 1.273 112 Q HN 0.460 nan 8.270 nan 0.000 0.554 113 K N 1.157 121.633 120.400 0.127 0.000 2.524 113 K HA -0.004 4.316 4.320 0.000 0.000 0.279 113 K C -0.520 176.045 176.600 -0.059 0.000 0.993 113 K CA 0.703 56.979 56.287 -0.018 0.000 1.030 113 K CB 0.176 32.581 32.500 -0.158 0.000 0.891 113 K HN 0.409 nan 8.250 nan 0.000 0.488 114 I N 4.463 124.928 120.570 -0.175 0.000 2.382 114 I HA 0.160 4.331 4.170 0.000 0.000 0.286 114 I C -0.748 175.167 176.117 -0.337 0.000 1.002 114 I CA -0.787 60.402 61.300 -0.186 0.000 1.135 114 I CB 0.726 38.711 38.000 -0.025 0.000 1.288 114 I HN 0.408 nan 8.210 nan 0.000 0.448 115 Y N 4.542 124.627 120.300 -0.358 0.000 2.376 115 Y HA 0.360 4.911 4.550 0.000 0.000 0.325 115 Y C 0.412 176.298 175.900 -0.023 0.000 1.199 115 Y CA -0.468 57.492 58.100 -0.233 0.000 1.206 115 Y CB 0.863 39.077 38.460 -0.411 0.000 1.229 115 Y HN 0.482 nan 8.280 nan 0.000 0.480 116 N N 1.533 120.358 118.700 0.208 0.000 2.472 116 N HA 0.606 5.346 4.740 0.000 0.000 0.289 116 N C -1.541 174.158 175.510 0.314 0.000 1.156 116 N CA -0.709 52.449 53.050 0.180 0.000 0.940 116 N CB 1.372 39.892 38.487 0.055 0.000 1.200 116 N HN 0.464 nan 8.380 nan 0.000 0.511 117 F N -1.217 118.804 119.950 0.118 0.000 2.626 117 F HA 0.711 5.238 4.527 0.000 0.000 0.311 117 F C -1.083 174.703 175.800 -0.025 0.000 1.088 117 F CA -1.104 56.920 58.000 0.040 0.000 0.949 117 F CB 1.205 40.211 39.000 0.011 0.000 1.322 117 F HN 0.243 nan 8.300 nan 0.000 0.461 118 R N 0.249 120.878 120.500 0.214 0.000 2.836 118 R HA 0.376 4.716 4.340 0.000 0.000 0.269 118 R C -1.345 174.981 176.300 0.044 0.000 1.010 118 R CA -1.182 54.956 56.100 0.063 0.000 0.930 118 R CB 1.783 32.065 30.300 -0.030 0.000 1.218 118 R HN 0.804 nan 8.270 nan 0.000 0.473 119 E N 0.601 120.786 120.200 -0.026 0.000 2.328 119 E HA 0.310 4.660 4.350 0.000 0.000 0.265 119 E C 0.264 176.719 176.600 -0.240 0.000 1.057 119 E CA 0.297 56.622 56.400 -0.125 0.000 0.916 119 E CB 0.533 30.192 29.700 -0.069 0.000 0.993 119 E HN 0.799 nan 8.360 nan 0.000 0.446 120 G N 3.433 111.962 108.800 -0.452 0.000 2.545 120 G HA2 -0.195 3.765 3.960 0.000 0.000 0.195 120 G HA3 -0.195 3.765 3.960 0.000 0.000 0.195 120 G C -0.265 174.328 174.900 -0.511 0.000 1.009 120 G CA -0.261 44.542 45.100 -0.495 0.000 0.703 120 G HN 0.576 nan 8.290 nan 0.000 0.479 121 D N 0.422 120.566 120.400 -0.428 0.000 2.400 121 D HA 0.491 5.131 4.640 0.000 0.000 0.238 121 D C 0.013 176.086 176.300 -0.379 0.000 1.157 121 D CA 0.251 54.039 54.000 -0.353 0.000 0.889 121 D CB 1.729 42.389 40.800 -0.232 0.000 1.199 121 D HN 0.294 nan 8.370 nan 0.000 0.436 122 L N 2.443 123.512 121.223 -0.256 0.000 2.349 122 L HA 0.442 4.782 4.340 0.000 0.000 0.278 122 L C -1.043 175.774 176.870 -0.089 0.000 0.996 122 L CA -0.354 54.427 54.840 -0.099 0.000 0.825 122 L CB 1.048 43.156 42.059 0.081 0.000 1.243 122 L HN 0.314 nan 8.230 nan 0.000 0.412 123 I N 4.581 125.034 120.570 -0.195 0.000 2.359 123 I HA 0.595 4.765 4.170 0.000 0.000 0.294 123 I C 0.152 176.173 176.117 -0.160 0.000 0.987 123 I CA -0.524 60.589 61.300 -0.312 0.000 1.225 123 I CB 1.785 39.295 38.000 -0.816 0.000 1.366 123 I HN 0.741 nan 8.210 nan 0.000 0.466 124 A N 6.598 129.388 122.820 -0.049 0.000 2.292 124 A HA 0.725 5.045 4.320 0.000 0.000 0.319 124 A C -0.650 176.840 177.584 -0.157 0.000 1.206 124 A CA -0.422 51.555 52.037 -0.101 0.000 0.835 124 A CB 0.970 19.870 19.000 -0.166 0.000 1.164 124 A HN 0.466 nan 8.150 nan 0.000 0.505 125 V N 5.148 124.969 119.914 -0.154 0.000 2.357 125 V HA 0.298 4.418 4.120 0.000 0.000 0.281 125 V C -2.580 173.506 176.094 -0.014 0.000 1.015 125 V CA -1.472 60.755 62.300 -0.123 0.000 0.827 125 V CB 1.411 33.081 31.823 -0.255 0.000 1.018 125 V HN 0.772 nan 8.190 nan 0.000 0.432 126 P HA 0.184 nan 4.420 nan 0.000 0.271 126 P C 0.265 177.635 177.300 0.117 0.000 1.216 126 P CA -0.018 63.163 63.100 0.135 0.000 0.776 126 P CB 0.298 32.131 31.700 0.221 0.000 0.881 127 T N 2.713 117.330 114.554 0.107 0.000 2.777 127 T HA 0.136 4.486 4.350 0.000 0.000 0.273 127 T C 1.560 176.282 174.700 0.036 0.000 1.016 127 T CA 1.683 63.825 62.100 0.070 0.000 1.156 127 T CB -0.775 68.124 68.868 0.051 0.000 1.019 127 T HN 0.879 nan 8.240 nan 0.000 0.503 128 G N 2.218 111.043 108.800 0.042 0.000 2.245 128 G HA2 -0.287 3.673 3.960 0.000 0.000 0.264 128 G HA3 -0.287 3.673 3.960 0.000 0.000 0.264 128 G C 0.363 175.205 174.900 -0.095 0.000 0.985 128 G CA 0.065 45.130 45.100 -0.058 0.000 0.625 128 G HN 0.846 nan 8.290 nan 0.000 0.536 129 V N 1.828 121.748 119.914 0.010 0.000 2.585 129 V HA 0.482 4.602 4.120 0.000 0.000 0.296 129 V C 1.084 177.317 176.094 0.232 0.000 1.035 129 V CA 0.312 62.639 62.300 0.045 0.000 1.084 129 V CB 1.091 32.981 31.823 0.110 0.000 0.953 129 V HN 1.109 nan 8.190 nan 0.000 0.483 130 A N 7.612 130.555 122.820 0.205 0.000 2.331 130 A HA 0.745 5.065 4.320 0.000 0.000 0.283 130 A C -0.357 177.470 177.584 0.404 0.000 1.142 130 A CA -0.537 51.688 52.037 0.313 0.000 0.812 130 A CB 0.551 19.701 19.000 0.250 0.000 1.074 130 A HN 1.005 nan 8.150 nan 0.000 0.497 131 W N 1.692 123.127 121.300 0.225 0.000 3.047 131 W HA 0.783 5.443 4.660 0.000 0.000 0.341 131 W C -1.561 175.154 176.519 0.327 0.000 1.225 131 W CA -1.383 56.095 57.345 0.223 0.000 1.150 131 W CB 0.549 30.119 29.460 0.183 0.000 1.470 131 W HN 0.892 nan 8.180 nan 0.000 0.578 132 W N 1.478 122.957 121.300 0.299 0.000 3.107 132 W HA 0.790 5.451 4.660 0.000 0.000 0.331 132 W C -2.046 174.719 176.519 0.411 0.000 1.204 132 W CA -1.730 55.690 57.345 0.126 0.000 1.184 132 W CB 1.416 30.939 29.460 0.105 0.000 1.421 132 W HN 0.475 nan 8.180 nan 0.000 0.544 133 M N 2.920 122.883 119.600 0.605 0.000 2.518 133 M HA 0.599 5.080 4.480 0.000 0.000 0.300 133 M C -2.300 174.394 176.300 0.656 0.000 1.175 133 M CA -0.707 54.954 55.300 0.602 0.000 0.890 133 M CB 3.430 36.375 32.600 0.576 0.000 1.710 133 M HN 0.517 nan 8.290 nan 0.000 0.453 134 Y N 2.556 123.131 120.300 0.458 0.000 2.513 134 Y HA 0.578 5.128 4.550 0.000 0.000 0.340 134 Y C -1.739 174.302 175.900 0.235 0.000 1.055 134 Y CA -0.798 57.509 58.100 0.345 0.000 1.020 134 Y CB 1.619 40.310 38.460 0.386 0.000 1.301 134 Y HN 0.784 nan 8.280 nan 0.000 0.453 135 N N 2.859 121.183 118.700 -0.627 0.000 2.272 135 N HA 0.307 5.047 4.740 0.000 0.000 0.305 135 N C -1.043 173.999 175.510 -0.781 0.000 1.103 135 N CA -0.421 52.333 53.050 -0.493 0.000 0.791 135 N CB 1.852 40.213 38.487 -0.211 0.000 1.356 135 N HN 0.810 nan 8.380 nan 0.000 0.486 136 N N 0.100 118.586 118.700 -0.356 0.000 2.168 136 N HA 0.132 4.872 4.740 0.000 0.000 0.216 136 N C -1.122 174.339 175.510 -0.082 0.000 1.259 136 N CA 0.118 53.060 53.050 -0.179 0.000 0.902 136 N CB 0.562 39.069 38.487 0.034 0.000 1.079 136 N HN 0.504 nan 8.380 nan 0.000 0.507 137 E N 0.378 120.524 120.200 -0.090 0.000 2.280 137 E HA 0.124 4.474 4.350 0.000 0.000 0.264 137 E C 0.137 176.712 176.600 -0.042 0.000 1.064 137 E CA -0.384 55.985 56.400 -0.052 0.000 0.900 137 E CB 0.799 30.468 29.700 -0.051 0.000 1.123 137 E HN 0.128 nan 8.360 nan 0.000 0.418 138 D N 0.773 121.160 120.400 -0.022 0.000 2.123 138 D HA -0.086 4.554 4.640 0.000 0.000 0.196 138 D C 0.016 176.312 176.300 -0.007 0.000 0.992 138 D CA 1.275 55.269 54.000 -0.011 0.000 0.833 138 D CB -0.026 40.773 40.800 -0.003 0.000 0.954 138 D HN 0.371 nan 8.370 nan 0.000 0.455 139 T N 3.436 117.986 114.554 -0.006 0.000 2.793 139 T HA 0.200 4.550 4.350 0.000 0.000 0.289 139 T C -2.281 172.423 174.700 0.007 0.000 0.956 139 T CA -1.183 60.921 62.100 0.005 0.000 1.177 139 T CB 1.085 69.956 68.868 0.005 0.000 0.897 139 T HN -0.027 nan 8.240 nan 0.000 0.533 140 P HA 0.269 nan 4.420 nan 0.000 0.272 140 P C -0.504 176.831 177.300 0.058 0.000 1.240 140 P CA -0.636 62.484 63.100 0.033 0.000 0.791 140 P CB 0.524 32.249 31.700 0.042 0.000 0.978 141 V N 2.203 122.167 119.914 0.084 0.000 2.481 141 V HA 0.290 4.410 4.120 0.000 0.000 0.286 141 V C 0.054 176.222 176.094 0.123 0.000 1.042 141 V CA -0.292 62.092 62.300 0.140 0.000 0.928 141 V CB 1.664 33.630 31.823 0.237 0.000 0.986 141 V HN 0.201 nan 8.190 nan 0.000 0.462 142 V N 4.064 124.047 119.914 0.115 0.000 2.443 142 V HA 0.742 4.863 4.120 0.000 0.000 0.293 142 V C 0.032 176.176 176.094 0.083 0.000 1.021 142 V CA -0.508 61.861 62.300 0.114 0.000 0.848 142 V CB 1.692 33.600 31.823 0.141 0.000 0.998 142 V HN 0.961 nan 8.190 nan 0.000 0.424 143 A N 4.633 127.487 122.820 0.056 0.000 2.285 143 A HA 0.773 5.093 4.320 0.000 0.000 0.310 143 A C -0.669 176.930 177.584 0.025 0.000 1.266 143 A CA -0.534 51.493 52.037 -0.016 0.000 0.832 143 A CB 1.533 20.473 19.000 -0.099 0.000 1.163 143 A HN 0.917 nan 8.150 nan 0.000 0.499 144 V N 3.713 123.658 119.914 0.053 0.000 2.481 144 V HA 0.813 4.933 4.120 0.000 0.000 0.286 144 V C 0.057 176.154 176.094 0.006 0.000 1.042 144 V CA 0.553 62.834 62.300 -0.030 0.000 0.928 144 V CB 1.524 33.161 31.823 -0.311 0.000 0.986 144 V HN 1.424 nan 8.190 nan 0.000 0.462 145 S N 6.731 122.347 115.700 -0.141 0.000 2.564 145 S HA 0.782 5.253 4.470 0.000 0.000 0.274 145 S C -0.865 173.463 174.600 -0.453 0.000 1.124 145 S CA -0.782 57.246 58.200 -0.286 0.000 0.869 145 S CB 1.683 64.794 63.200 -0.149 0.000 1.105 145 S HN 1.330 nan 8.310 nan 0.000 0.472 146 I N -1.009 119.202 120.570 -0.599 0.000 2.569 146 I HA 0.696 4.866 4.170 0.000 0.000 0.296 146 I C -1.216 174.762 176.117 -0.233 0.000 1.028 146 I CA -1.347 59.684 61.300 -0.448 0.000 1.082 146 I CB 1.566 39.224 38.000 -0.571 0.000 1.264 146 I HN 0.656 nan 8.210 nan 0.000 0.429 147 I N 4.132 124.614 120.570 -0.147 0.000 2.328 147 I HA 0.210 4.380 4.170 0.000 0.000 0.287 147 I C -0.518 175.541 176.117 -0.096 0.000 1.012 147 I CA -0.264 60.977 61.300 -0.098 0.000 1.195 147 I CB 1.283 39.221 38.000 -0.103 0.000 1.350 147 I HN 0.626 nan 8.210 nan 0.000 0.464 148 D N 5.192 125.551 120.400 -0.068 0.000 2.508 148 D HA -0.005 4.635 4.640 0.000 0.000 0.224 148 D C 1.557 177.829 176.300 -0.046 0.000 1.171 148 D CA -0.106 53.864 54.000 -0.050 0.000 1.006 148 D CB 0.634 41.413 40.800 -0.034 0.000 1.073 148 D HN 0.664 nan 8.370 nan 0.000 0.513 149 T N 0.308 114.824 114.554 -0.063 0.000 2.977 149 T HA -0.180 4.170 4.350 0.000 0.000 0.271 149 T C 1.510 176.189 174.700 -0.035 0.000 1.105 149 T CA 0.802 62.866 62.100 -0.060 0.000 1.116 149 T CB -0.205 68.609 68.868 -0.090 0.000 0.878 149 T HN 0.189 nan 8.240 nan 0.000 0.509 150 N N 0.840 119.523 118.700 -0.028 0.000 2.398 150 N HA 0.191 4.931 4.740 0.000 0.000 0.188 150 N C 0.446 175.945 175.510 -0.018 0.000 1.122 150 N CA -0.102 52.936 53.050 -0.019 0.000 0.866 150 N CB 0.030 38.507 38.487 -0.016 0.000 0.970 150 N HN 0.347 nan 8.380 nan 0.000 0.462 151 S N -0.261 115.428 115.700 -0.019 0.000 2.572 151 S HA -0.000 4.470 4.470 0.000 0.000 0.267 151 S C 1.200 175.790 174.600 -0.017 0.000 1.361 151 S CA -0.440 57.749 58.200 -0.018 0.000 1.009 151 S CB 0.366 63.557 63.200 -0.016 0.000 0.888 151 S HN 0.181 nan 8.310 nan 0.000 0.553 152 L N 2.367 123.578 121.223 -0.022 0.000 2.313 152 L HA 0.164 4.504 4.340 0.000 0.000 0.214 152 L C 2.049 178.906 176.870 -0.021 0.000 1.119 152 L CA 1.551 56.377 54.840 -0.023 0.000 0.809 152 L CB -0.613 41.427 42.059 -0.032 0.000 0.933 152 L HN 0.729 nan 8.230 nan 0.000 0.449 153 E N -1.103 119.086 120.200 -0.018 0.000 2.489 153 E HA -0.034 4.316 4.350 0.000 0.000 0.193 153 E C 0.227 176.826 176.600 -0.003 0.000 1.057 153 E CA -0.105 56.288 56.400 -0.012 0.000 0.866 153 E CB -0.160 29.537 29.700 -0.005 0.000 0.916 153 E HN 0.266 nan 8.360 nan 0.000 0.500 154 N N 1.924 120.623 118.700 -0.003 0.000 2.767 154 N HA 0.010 4.750 4.740 0.000 0.000 0.238 154 N C 0.262 175.777 175.510 0.007 0.000 1.083 154 N CA 0.066 53.119 53.050 0.005 0.000 0.964 154 N CB 0.598 39.086 38.487 0.001 0.000 1.252 154 N HN 0.023 nan 8.380 nan 0.000 0.512 155 Q N 1.788 121.594 119.800 0.010 0.000 2.444 155 Q HA 0.146 4.487 4.340 0.000 0.000 0.206 155 Q C 0.602 176.616 176.000 0.023 0.000 0.948 155 Q CA 0.387 56.197 55.803 0.012 0.000 0.946 155 Q CB 0.649 29.392 28.738 0.008 0.000 1.027 155 Q HN 0.595 nan 8.270 nan 0.000 0.513 156 L N -0.105 121.139 121.223 0.034 0.000 2.657 156 L HA 0.173 4.513 4.340 0.000 0.000 0.152 156 L C 0.292 177.182 176.870 0.032 0.000 1.773 156 L CA -0.504 54.365 54.840 0.047 0.000 3.024 156 L CB 0.093 42.200 42.059 0.080 0.000 3.023 156 L HN 0.145 nan 8.230 nan 0.000 0.780 157 D N -2.328 118.090 120.400 0.031 0.000 2.553 157 D HA 0.141 4.781 4.640 0.000 0.000 0.249 157 D C -0.089 176.212 176.300 0.003 0.000 1.062 157 D CA -0.722 53.288 54.000 0.016 0.000 1.085 157 D CB 0.500 41.311 40.800 0.018 0.000 1.350 157 D HN 0.431 nan 8.370 nan 0.000 0.575 158 Q N -0.964 118.833 119.800 -0.006 0.000 2.515 158 Q HA 0.040 4.380 4.340 0.000 0.000 0.214 158 Q C 0.090 176.063 176.000 -0.046 0.000 0.971 158 Q CA 0.233 56.021 55.803 -0.024 0.000 0.952 158 Q CB -0.119 28.609 28.738 -0.017 0.000 0.999 158 Q HN 0.231 nan 8.270 nan 0.000 0.524 159 M N 3.442 123.022 119.600 -0.033 0.000 2.162 159 M HA 0.301 4.781 4.480 0.000 0.000 0.356 159 M C -2.343 173.892 176.300 -0.109 0.000 1.303 159 M CA -2.791 52.482 55.300 -0.046 0.000 1.116 159 M CB 0.813 33.413 32.600 -0.001 0.000 1.632 159 M HN 0.091 nan 8.290 nan 0.000 0.469 160 P HA 0.266 nan 4.420 nan 0.000 0.271 160 P C -1.169 175.976 177.300 -0.258 0.000 1.216 160 P CA -0.010 62.804 63.100 -0.477 0.000 0.776 160 P CB 0.722 31.712 31.700 -1.182 0.000 0.881 161 R N 1.259 121.687 120.500 -0.120 0.000 2.584 161 R HA 0.518 4.859 4.340 0.000 0.000 0.276 161 R C -0.397 175.993 176.300 0.149 0.000 1.046 161 R CA -0.805 55.323 56.100 0.046 0.000 0.906 161 R CB 2.750 33.054 30.300 0.007 0.000 1.215 161 R HN 0.430 nan 8.270 nan 0.000 0.449 162 R N 2.022 122.591 120.500 0.116 0.000 2.637 162 R HA 0.494 4.834 4.340 0.000 0.000 0.291 162 R C -1.414 174.818 176.300 -0.113 0.000 0.963 162 R CA -0.465 55.660 56.100 0.042 0.000 0.901 162 R CB 0.981 31.265 30.300 -0.026 0.000 1.160 162 R HN 0.383 nan 8.270 nan 0.000 0.457 163 F N 4.065 123.727 119.950 -0.480 0.000 2.382 163 F HA 0.358 4.885 4.527 0.000 0.000 0.361 163 F C -0.822 174.653 175.800 -0.540 0.000 1.109 163 F CA -0.635 57.048 58.000 -0.528 0.000 1.031 163 F CB 0.921 39.339 39.000 -0.970 0.000 1.234 163 F HN 0.408 nan 8.300 nan 0.000 0.445 164 Y N 3.055 123.305 120.300 -0.084 0.000 2.304 164 Y HA 0.217 4.767 4.550 0.000 0.000 0.328 164 Y C 1.043 176.959 175.900 0.026 0.000 1.123 164 Y CA -0.413 57.660 58.100 -0.045 0.000 1.218 164 Y CB 1.071 39.505 38.460 -0.044 0.000 1.207 164 Y HN 0.494 nan 8.280 nan 0.000 0.495 165 L N 2.785 124.136 121.223 0.215 0.000 2.478 165 L HA 0.164 4.505 4.340 0.000 0.000 0.223 165 L C 0.653 177.624 176.870 0.167 0.000 1.140 165 L CA 0.810 55.778 54.840 0.213 0.000 0.842 165 L CB -0.427 41.754 42.059 0.203 0.000 0.953 165 L HN 0.729 nan 8.230 nan 0.000 0.452 166 A N -2.418 120.490 122.820 0.147 0.000 2.612 166 A HA 0.694 5.014 4.320 0.000 0.000 0.293 166 A C -0.144 177.449 177.584 0.015 0.000 1.075 166 A CA -0.150 51.931 52.037 0.072 0.000 0.680 166 A CB 0.609 19.632 19.000 0.040 0.000 1.279 166 A HN 0.286 nan 8.150 nan 0.000 0.411 167 G N 0.167 108.955 108.800 -0.020 0.000 2.705 167 G HA2 -0.023 3.937 3.960 0.000 0.000 0.686 167 G HA3 -0.023 3.937 3.960 0.000 0.000 0.686 167 G C -0.832 174.016 174.900 -0.086 0.000 1.285 167 G CA -0.278 44.782 45.100 -0.068 0.000 0.800 167 G HN 1.158 nan 8.290 nan 0.000 0.611 168 N N 2.189 120.837 118.700 -0.088 0.000 2.485 168 N HA 0.558 5.298 4.740 0.000 0.000 0.243 168 N C 0.021 175.457 175.510 -0.123 0.000 0.987 168 N CA -0.423 52.575 53.050 -0.087 0.000 0.940 168 N CB 1.145 39.594 38.487 -0.062 0.000 1.122 168 N HN 0.789 nan 8.380 nan 0.000 0.509 169 Q N 0.857 120.562 119.800 -0.159 0.000 2.545 169 Q HA 0.124 4.465 4.340 0.000 0.000 0.273 169 Q C -1.474 174.418 176.000 -0.180 0.000 0.975 169 Q CA -0.891 54.800 55.803 -0.186 0.000 0.876 169 Q CB 0.768 29.347 28.738 -0.265 0.000 1.472 169 Q HN 0.609 nan 8.270 nan 0.000 0.389 170 E N 1.848 121.962 120.200 -0.143 0.000 2.324 170 E HA 0.109 4.459 4.350 0.000 0.000 0.271 170 E C -0.129 176.403 176.600 -0.113 0.000 1.028 170 E CA -0.527 55.805 56.400 -0.113 0.000 0.890 170 E CB 0.943 30.581 29.700 -0.103 0.000 1.004 170 E HN 0.548 nan 8.360 nan 0.000 0.431 171 Q N 3.535 123.310 119.800 -0.042 0.000 2.332 171 Q HA -0.056 4.284 4.340 0.000 0.000 0.263 171 Q C -0.058 175.946 176.000 0.006 0.000 0.979 171 Q CA 0.101 55.957 55.803 0.089 0.000 0.885 171 Q CB 0.950 29.797 28.738 0.180 0.000 1.218 171 Q HN 0.685 nan 8.270 nan 0.000 0.405 172 E N 2.851 123.022 120.200 -0.048 0.000 2.276 172 E HA -0.244 4.106 4.350 0.000 0.000 0.226 172 E C 0.735 177.092 176.600 -0.405 0.000 1.090 172 E CA 2.561 58.777 56.400 -0.306 0.000 0.930 172 E CB -0.400 28.936 29.700 -0.607 0.000 0.791 172 E HN 0.697 nan 8.360 nan 0.000 0.467 173 F N -0.318 119.664 119.950 0.053 0.000 2.765 173 F HA 0.184 4.711 4.527 0.000 0.000 0.302 173 F C 1.731 177.516 175.800 -0.026 0.000 1.111 173 F CA -0.131 57.929 58.000 0.100 0.000 1.359 173 F CB 0.047 39.162 39.000 0.193 0.000 1.097 173 F HN 0.018 nan 8.300 nan 0.000 0.577 174 L N 0.803 122.041 121.223 0.026 0.000 2.187 174 L HA -0.206 4.135 4.340 0.000 0.000 0.213 174 L C 2.553 179.365 176.870 -0.097 0.000 1.100 174 L CA 1.695 56.520 54.840 -0.026 0.000 0.765 174 L CB -0.433 41.593 42.059 -0.055 0.000 0.904 174 L HN 0.155 nan 8.230 nan 0.000 0.437 175 K N -0.010 120.236 120.400 -0.257 0.000 2.057 175 K HA -0.230 4.090 4.320 0.000 0.000 0.207 175 K C 2.036 178.472 176.600 -0.273 0.000 1.049 175 K CA 1.676 57.756 56.287 -0.345 0.000 0.931 175 K CB -0.330 31.823 32.500 -0.578 0.000 0.714 175 K HN 0.342 nan 8.250 nan 0.000 0.440 176 Y N 1.075 121.413 120.300 0.063 0.000 2.373 176 Y HA -0.052 4.499 4.550 0.000 0.000 0.293 176 Y C 2.635 178.562 175.900 0.046 0.000 1.129 176 Y CA 0.913 59.052 58.100 0.065 0.000 1.226 176 Y CB -0.609 37.914 38.460 0.106 0.000 1.000 176 Y HN 0.244 nan 8.280 nan 0.000 0.549 177 Q N 0.758 120.647 119.800 0.148 0.000 2.020 177 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 177 Q C 1.054 177.085 176.000 0.052 0.000 0.982 177 Q CA 1.369 57.224 55.803 0.086 0.000 0.838 177 Q CB 0.044 28.812 28.738 0.050 0.000 0.899 177 Q HN 0.644 nan 8.270 nan 0.000 0.423 199 G N -0.475 108.286 108.800 -0.065 0.000 2.497 199 G HA2 0.437 4.397 3.960 0.000 0.000 0.686 199 G HA3 0.437 4.397 3.960 0.000 0.000 0.686 199 G C -0.019 174.866 174.900 -0.026 0.000 1.288 199 G CA 0.303 45.376 45.100 -0.045 0.000 0.899 199 G HN 1.628 nan 8.290 nan 0.000 0.608 200 S N -0.760 114.946 115.700 0.009 0.000 2.666 200 S HA 0.684 5.154 4.470 0.000 0.000 0.279 200 S C 2.035 176.689 174.600 0.089 0.000 1.149 200 S CA -0.154 58.087 58.200 0.068 0.000 1.020 200 S CB 0.973 64.224 63.200 0.086 0.000 1.127 200 S HN 1.602 nan 8.310 nan 0.000 0.537 201 I N -2.314 118.351 120.570 0.158 0.000 2.876 201 I HA 0.136 4.306 4.170 0.000 0.000 0.264 201 I C 1.666 177.944 176.117 0.268 0.000 1.204 201 I CA 0.765 62.182 61.300 0.196 0.000 1.485 201 I CB -0.384 37.804 38.000 0.314 0.000 1.103 201 I HN 0.348 nan 8.210 nan 0.000 0.446 202 L N 1.704 123.104 121.223 0.294 0.000 2.375 202 L HA 0.024 4.364 4.340 0.000 0.000 0.215 202 L C 2.634 179.695 176.870 0.318 0.000 1.108 202 L CA 1.552 56.637 54.840 0.409 0.000 0.830 202 L CB -0.257 41.974 42.059 0.286 0.000 0.959 202 L HN 0.405 nan 8.230 nan 0.000 0.457 203 S N -2.046 113.747 115.700 0.156 0.000 2.522 203 S HA 0.019 4.489 4.470 0.000 0.000 0.227 203 S C 1.842 176.466 174.600 0.039 0.000 0.986 203 S CA 0.478 58.732 58.200 0.091 0.000 0.929 203 S CB -0.609 62.613 63.200 0.037 0.000 0.769 203 S HN 0.356 nan 8.310 nan 0.000 0.529 204 G N -0.008 108.766 108.800 -0.043 0.000 2.920 204 G HA2 0.265 4.225 3.960 0.000 0.000 0.208 204 G HA3 0.265 4.225 3.960 0.000 0.000 0.208 204 G C -0.016 174.717 174.900 -0.278 0.000 1.159 204 G CA -0.269 44.717 45.100 -0.189 0.000 0.784 204 G HN 0.434 nan 8.290 nan 0.000 0.535 205 F N 0.152 120.135 119.950 0.056 0.000 2.377 205 F HA 0.423 4.950 4.527 0.000 0.000 0.328 205 F C 1.014 176.826 175.800 0.020 0.000 1.094 205 F CA -0.655 57.377 58.000 0.054 0.000 1.093 205 F CB 1.279 40.376 39.000 0.161 0.000 1.214 205 F HN -0.294 nan 8.300 nan 0.000 0.518 206 T N 3.430 118.090 114.554 0.176 0.000 2.916 206 T HA 0.030 4.380 4.350 0.000 0.000 0.303 206 T C 1.314 176.118 174.700 0.174 0.000 1.025 206 T CA -0.315 61.825 62.100 0.066 0.000 1.142 206 T CB 0.494 69.281 68.868 -0.134 0.000 0.947 206 T HN 0.394 nan 8.240 nan 0.000 0.544 207 L N 3.643 124.941 121.223 0.125 0.000 2.051 207 L HA -0.109 4.232 4.340 0.000 0.000 0.214 207 L C 2.273 179.246 176.870 0.172 0.000 1.076 207 L CA 1.904 56.823 54.840 0.132 0.000 0.758 207 L CB -1.148 40.960 42.059 0.082 0.000 0.890 207 L HN 0.652 nan 8.230 nan 0.000 0.433 208 E N -1.349 118.961 120.200 0.183 0.000 2.077 208 E HA -0.201 4.149 4.350 0.000 0.000 0.193 208 E C 2.074 178.898 176.600 0.374 0.000 0.989 208 E CA 1.084 57.622 56.400 0.229 0.000 0.800 208 E CB -0.410 29.419 29.700 0.215 0.000 0.746 208 E HN 0.292 nan 8.360 nan 0.000 0.452 209 F N -0.024 120.005 119.950 0.130 0.000 2.146 209 F HA -0.094 4.434 4.527 0.000 0.000 0.298 209 F C 1.878 177.729 175.800 0.084 0.000 1.096 209 F CA 0.666 58.730 58.000 0.108 0.000 1.275 209 F CB -0.467 38.591 39.000 0.097 0.000 1.008 209 F HN 0.055 nan 8.300 nan 0.000 0.480 210 L N -0.141 121.269 121.223 0.311 0.000 2.217 210 L HA -0.127 4.213 4.340 0.000 0.000 0.211 210 L C 2.169 179.221 176.870 0.303 0.000 1.107 210 L CA 1.325 56.344 54.840 0.299 0.000 0.783 210 L CB -1.478 40.727 42.059 0.243 0.000 0.919 210 L HN 0.226 nan 8.230 nan 0.000 0.442 211 E N -1.249 119.086 120.200 0.224 0.000 2.077 211 E HA -0.251 4.099 4.350 0.000 0.000 0.193 211 E C 2.096 178.823 176.600 0.211 0.000 0.989 211 E CA 1.032 57.540 56.400 0.181 0.000 0.800 211 E CB -0.033 29.745 29.700 0.129 0.000 0.746 211 E HN 0.438 nan 8.360 nan 0.000 0.452 212 H N 0.391 119.503 119.070 0.069 0.000 2.333 212 H HA 0.081 4.637 4.556 0.000 0.000 0.302 212 H C 1.857 177.156 175.328 -0.048 0.000 1.075 212 H CA 1.605 57.651 56.048 -0.003 0.000 1.348 212 H CB -0.274 29.457 29.762 -0.052 0.000 1.393 212 H HN 0.137 nan 8.280 nan 0.000 0.509 213 A N -0.520 122.267 122.820 -0.056 0.000 1.933 213 A HA -0.101 4.219 4.320 0.000 0.000 0.218 213 A C 1.930 179.329 177.584 -0.308 0.000 1.175 213 A CA 1.467 53.329 52.037 -0.291 0.000 0.628 213 A CB -0.848 17.914 19.000 -0.396 0.000 0.814 213 A HN 0.398 nan 8.150 nan 0.000 0.444 214 F N -1.402 118.523 119.950 -0.042 0.000 2.731 214 F HA 0.243 4.770 4.527 0.000 0.000 0.298 214 F C 1.346 177.146 175.800 -0.001 0.000 1.106 214 F CA 0.650 58.636 58.000 -0.022 0.000 1.329 214 F CB 0.337 39.330 39.000 -0.012 0.000 1.100 214 F HN 0.117 nan 8.300 nan 0.000 0.592 215 S N 1.142 116.954 115.700 0.185 0.000 3.797 215 S HA -0.116 4.354 4.470 0.000 0.000 0.374 215 S C -0.390 174.275 174.600 0.109 0.000 0.970 215 S CA 0.285 58.561 58.200 0.126 0.000 1.177 215 S CB -1.670 61.580 63.200 0.083 0.000 0.891 215 S HN 0.400 nan 8.310 nan 0.000 0.491 216 V N -0.380 119.602 119.914 0.114 0.000 3.102 216 V HA 0.851 4.971 4.120 0.000 0.000 0.312 216 V C 0.160 176.284 176.094 0.049 0.000 1.135 216 V CA -0.593 61.747 62.300 0.067 0.000 1.022 216 V CB 1.873 33.722 31.823 0.043 0.000 1.056 216 V HN 0.514 nan 8.190 nan 0.000 0.436 217 D N 0.648 121.064 120.400 0.027 0.000 2.358 217 D HA 0.145 4.785 4.640 0.000 0.000 0.244 217 D C 0.691 177.002 176.300 0.018 0.000 1.163 217 D CA -0.506 53.506 54.000 0.021 0.000 0.945 217 D CB 1.477 42.284 40.800 0.012 0.000 1.152 217 D HN 0.613 nan 8.370 nan 0.000 0.451 218 K N -0.225 120.187 120.400 0.020 0.000 2.144 218 K HA -0.284 4.036 4.320 0.000 0.000 0.209 218 K C 2.060 178.665 176.600 0.008 0.000 1.047 218 K CA 1.727 58.026 56.287 0.020 0.000 0.927 218 K CB -0.093 32.418 32.500 0.019 0.000 0.716 218 K HN 0.536 nan 8.250 nan 0.000 0.454 219 Q N 0.726 120.526 119.800 0.001 0.000 2.046 219 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 219 Q C 2.143 178.131 176.000 -0.019 0.000 0.975 219 Q CA 1.322 57.120 55.803 -0.008 0.000 0.836 219 Q CB -0.024 28.709 28.738 -0.008 0.000 0.896 219 Q HN 0.418 nan 8.270 nan 0.000 0.428 220 I N -0.305 120.250 120.570 -0.025 0.000 2.500 220 I HA -0.108 4.062 4.170 0.000 0.000 0.252 220 I C 2.025 178.101 176.117 -0.069 0.000 1.142 220 I CA 1.131 62.402 61.300 -0.049 0.000 1.451 220 I CB -0.152 37.818 38.000 -0.050 0.000 1.093 220 I HN 0.231 nan 8.210 nan 0.000 0.430 221 A N 0.835 123.629 122.820 -0.044 0.000 1.972 221 A HA -0.254 4.066 4.320 0.000 0.000 0.219 221 A C 2.231 179.800 177.584 -0.024 0.000 1.169 221 A CA 1.865 53.879 52.037 -0.039 0.000 0.635 221 A CB -0.497 18.517 19.000 0.022 0.000 0.810 221 A HN 0.410 nan 8.150 nan 0.000 0.446 222 K N -0.090 120.302 120.400 -0.013 0.000 2.057 222 K HA -0.114 4.206 4.320 0.000 0.000 0.207 222 K C 1.793 178.382 176.600 -0.020 0.000 1.049 222 K CA 1.729 58.012 56.287 -0.007 0.000 0.931 222 K CB -0.239 32.258 32.500 -0.006 0.000 0.714 222 K HN 0.541 nan 8.250 nan 0.000 0.440 223 N N -0.037 118.641 118.700 -0.037 0.000 2.120 223 N HA -0.134 4.606 4.740 0.000 0.000 0.188 223 N C 1.324 176.801 175.510 -0.055 0.000 1.024 223 N CA 0.771 53.794 53.050 -0.045 0.000 0.852 223 N CB -0.149 38.305 38.487 -0.055 0.000 1.003 223 N HN -0.007 nan 8.380 nan 0.000 0.424 224 L N 1.017 122.188 121.223 -0.087 0.000 2.079 224 L HA -0.097 4.243 4.340 0.000 0.000 0.210 224 L C 1.018 177.868 176.870 -0.033 0.000 1.081 224 L CA 1.552 56.325 54.840 -0.112 0.000 0.752 224 L CB -0.528 41.389 42.059 -0.236 0.000 0.896 224 L HN 0.295 nan 8.230 nan 0.000 0.433 225 Q N -0.478 119.319 119.800 -0.006 0.000 3.181 225 Q HA 0.307 4.647 4.340 0.000 0.000 0.293 225 Q C 0.901 176.910 176.000 0.015 0.000 1.406 225 Q CA 0.385 56.210 55.803 0.037 0.000 1.026 225 Q CB -0.540 28.231 28.738 0.054 0.000 1.630 225 Q HN 0.518 nan 8.270 nan 0.000 0.553 226 G N 2.138 110.942 108.800 0.006 0.000 2.591 226 G HA2 -0.391 3.570 3.960 0.000 0.000 0.298 226 G HA3 -0.391 3.570 3.960 0.000 0.000 0.298 226 G C -0.325 174.563 174.900 -0.019 0.000 1.195 226 G CA 0.124 45.219 45.100 -0.009 0.000 0.989 226 G HN 0.719 nan 8.290 nan 0.000 0.551 234 G N 1.387 110.138 108.800 -0.082 0.000 3.345 234 G HA2 0.492 4.452 3.960 0.000 0.000 0.202 234 G HA3 0.492 4.452 3.960 0.000 0.000 0.202 234 G C 0.753 175.549 174.900 -0.175 0.000 1.740 234 G CA 0.153 45.174 45.100 -0.133 0.000 0.806 234 G HN 0.614 nan 8.290 nan 0.000 0.718 235 A N -0.689 122.010 122.820 -0.202 0.000 1.975 235 A HA 0.398 4.718 4.320 0.000 0.000 0.215 235 A C 1.049 178.615 177.584 -0.031 0.000 1.170 235 A CA 0.509 52.420 52.037 -0.210 0.000 0.656 235 A CB -0.299 18.589 19.000 -0.187 0.000 0.821 235 A HN 0.334 nan 8.150 nan 0.000 0.449 236 I N 1.251 121.818 120.570 -0.005 0.000 2.337 236 I HA 0.267 4.437 4.170 0.000 0.000 0.285 236 I C -0.632 175.503 176.117 0.031 0.000 1.041 236 I CA -0.475 60.852 61.300 0.044 0.000 1.199 236 I CB 1.367 39.402 38.000 0.058 0.000 1.370 236 I HN -0.117 nan 8.210 nan 0.000 0.470 237 V N 4.745 124.684 119.914 0.042 0.000 3.134 237 V HA 0.442 4.562 4.120 0.000 0.000 0.313 237 V C 0.476 176.609 176.094 0.065 0.000 1.069 237 V CA -0.274 62.047 62.300 0.035 0.000 1.048 237 V CB 2.121 33.957 31.823 0.022 0.000 1.119 237 V HN 0.771 nan 8.190 nan 0.000 0.461 238 T N 0.148 114.735 114.554 0.055 0.000 2.807 238 T HA 0.607 4.957 4.350 0.000 0.000 0.279 238 T C -0.718 174.029 174.700 0.078 0.000 0.993 238 T CA -0.597 61.547 62.100 0.075 0.000 0.970 238 T CB 1.458 70.356 68.868 0.049 0.000 0.950 238 T HN 0.272 nan 8.240 nan 0.000 0.441 239 V N 4.320 124.310 119.914 0.127 0.000 2.353 239 V HA 0.228 4.349 4.120 0.000 0.000 0.264 239 V C 1.886 178.029 176.094 0.083 0.000 1.049 239 V CA -0.607 61.754 62.300 0.101 0.000 0.896 239 V CB 0.637 32.544 31.823 0.141 0.000 1.025 239 V HN 0.971 nan 8.190 nan 0.000 0.475 240 K N 4.313 124.740 120.400 0.045 0.000 2.030 240 K HA -0.250 4.070 4.320 0.000 0.000 0.222 240 K C 1.850 178.473 176.600 0.038 0.000 1.056 240 K CA 2.476 58.783 56.287 0.033 0.000 0.957 240 K CB -0.354 32.156 32.500 0.016 0.000 0.727 240 K HN 0.814 nan 8.250 nan 0.000 0.452 241 G N -0.730 108.088 108.800 0.031 0.000 2.603 241 G HA2 0.281 4.241 3.960 0.000 0.000 0.214 241 G HA3 0.281 4.241 3.960 0.000 0.000 0.214 241 G C 0.281 175.211 174.900 0.050 0.000 1.140 241 G CA 0.528 45.647 45.100 0.030 0.000 0.800 241 G HN 0.752 nan 8.290 nan 0.000 0.533 242 G N -0.717 108.126 108.800 0.071 0.000 2.788 242 G HA2 0.046 4.006 3.960 0.000 0.000 0.686 242 G HA3 0.046 4.006 3.960 0.000 0.000 0.686 242 G C -0.736 174.165 174.900 0.002 0.000 1.147 242 G CA -0.875 44.300 45.100 0.125 0.000 0.755 242 G HN 0.436 nan 8.290 nan 0.000 0.634 243 L N 1.617 122.745 121.223 -0.158 0.000 2.455 243 L HA 0.495 4.835 4.340 0.000 0.000 0.272 243 L C 1.966 178.756 176.870 -0.132 0.000 1.174 243 L CA 1.220 55.889 54.840 -0.286 0.000 0.869 243 L CB 1.526 43.174 42.059 -0.685 0.000 1.130 243 L HN 1.152 nan 8.230 nan 0.000 0.474 244 S N 2.696 118.343 115.700 -0.087 0.000 2.575 244 S HA 0.090 4.560 4.470 0.000 0.000 0.215 244 S C 0.499 175.085 174.600 -0.023 0.000 0.966 244 S CA -0.450 57.730 58.200 -0.033 0.000 0.911 244 S CB -0.011 63.176 63.200 -0.022 0.000 0.780 244 S HN 0.271 nan 8.310 nan 0.000 0.514 245 V N 3.524 123.406 119.914 -0.052 0.000 2.434 245 V HA 0.085 4.205 4.120 0.000 0.000 0.281 245 V C 0.716 176.832 176.094 0.037 0.000 1.005 245 V CA -0.259 62.035 62.300 -0.009 0.000 1.089 245 V CB -0.868 30.922 31.823 -0.054 0.000 0.978 245 V HN 0.653 nan 8.190 nan 0.000 0.474 246 I N 6.831 127.434 120.570 0.056 0.000 3.252 246 I HA -0.127 4.043 4.170 0.000 0.000 0.331 246 I C 0.698 176.845 176.117 0.052 0.000 1.237 246 I CA 0.698 62.030 61.300 0.053 0.000 1.436 246 I CB -0.083 37.953 38.000 0.060 0.000 1.338 246 I HN 0.494 nan 8.210 nan 0.000 0.512 247 K N 9.049 129.473 120.400 0.040 0.000 2.316 247 K HA 0.386 4.706 4.320 0.000 0.000 0.289 247 K C -2.205 174.402 176.600 0.012 0.000 1.070 247 K CA -1.412 54.895 56.287 0.033 0.000 0.928 247 K CB 0.486 33.005 32.500 0.033 0.000 1.039 247 K HN 0.453 nan 8.250 nan 0.000 0.480 298 c N 1.968 120.368 118.600 -0.334 0.000 2.466 298 c HA 0.111 4.681 4.570 0.000 0.000 0.283 298 c C 2.282 176.321 174.090 -0.085 0.000 1.472 298 c CA 1.596 57.809 56.329 -0.194 0.000 1.765 298 c CB -1.995 40.451 42.510 -0.107 0.000 1.724 298 c HN 0.770 nan 8.230 nan 0.000 0.560 299 T N -3.432 111.062 114.554 -0.100 0.000 2.978 299 T HA 0.146 4.496 4.350 0.000 0.000 0.248 299 T C 0.659 175.339 174.700 -0.033 0.000 1.018 299 T CA -0.186 61.889 62.100 -0.041 0.000 1.026 299 T CB -0.271 68.570 68.868 -0.044 0.000 1.032 299 T HN 0.400 nan 8.240 nan 0.000 0.485 300 M N 3.016 122.547 119.600 -0.115 0.000 2.274 300 M HA 0.043 4.523 4.480 0.000 0.000 0.377 300 M C 0.269 176.540 176.300 -0.048 0.000 1.428 300 M CA 0.074 55.300 55.300 -0.124 0.000 0.907 300 M CB 0.372 32.796 32.600 -0.293 0.000 1.974 300 M HN 0.177 nan 8.290 nan 0.000 0.479 301 R N 7.085 127.603 120.500 0.031 0.000 2.316 301 R HA 0.233 4.573 4.340 0.000 0.000 0.314 301 R C -0.316 176.083 176.300 0.165 0.000 1.069 301 R CA -0.131 56.033 56.100 0.106 0.000 0.959 301 R CB 0.210 30.585 30.300 0.124 0.000 0.987 301 R HN 0.863 nan 8.270 nan 0.000 0.446 302 L N 2.844 124.114 121.223 0.077 0.000 2.960 302 L HA 0.528 4.868 4.340 0.000 0.000 0.274 302 L C -0.720 176.268 176.870 0.197 0.000 1.327 302 L CA -0.634 54.326 54.840 0.200 0.000 0.860 302 L CB 0.431 42.463 42.059 -0.046 0.000 1.239 302 L HN 0.581 nan 8.230 nan 0.000 0.551 303 R N 0.921 121.484 120.500 0.106 0.000 2.542 303 R HA 0.392 4.732 4.340 0.000 0.000 0.284 303 R C -2.042 174.057 176.300 -0.334 0.000 1.167 303 R CA -0.453 55.603 56.100 -0.073 0.000 1.000 303 R CB 1.455 31.812 30.300 0.095 0.000 1.229 303 R HN 0.540 nan 8.270 nan 0.000 0.416 304 H N 2.837 121.459 119.070 -0.747 0.000 2.924 304 H HA 0.268 4.824 4.556 0.000 0.000 0.333 304 H C -1.239 173.831 175.328 -0.431 0.000 0.979 304 H CA -0.567 55.023 56.048 -0.765 0.000 1.326 304 H CB 1.274 30.120 29.762 -1.527 0.000 1.600 304 H HN 0.522 nan 8.280 nan 0.000 0.520 305 N N 5.095 123.440 118.700 -0.591 0.000 2.405 305 N HA 0.039 4.779 4.740 0.000 0.000 0.260 305 N C 0.941 176.145 175.510 -0.509 0.000 1.152 305 N CA 0.145 52.915 53.050 -0.466 0.000 0.948 305 N CB 0.438 38.739 38.487 -0.309 0.000 1.111 305 N HN 0.818 nan 8.380 nan 0.000 0.485 306 I N 0.960 121.313 120.570 -0.362 0.000 4.139 306 I HA 0.409 4.579 4.170 0.000 0.000 0.335 306 I C 1.239 177.153 176.117 -0.339 0.000 1.327 306 I CA -0.242 60.906 61.300 -0.253 0.000 1.112 306 I CB 0.618 38.561 38.000 -0.095 0.000 1.058 306 I HN 0.351 nan 8.210 nan 0.000 0.396 307 G N 0.766 109.251 108.800 -0.525 0.000 2.641 307 G HA2 0.043 4.003 3.960 0.000 0.000 0.211 307 G HA3 0.043 4.003 3.960 0.000 0.000 0.211 307 G C 0.478 174.999 174.900 -0.631 0.000 1.190 307 G CA 0.036 44.471 45.100 -1.108 0.000 0.842 307 G HN 0.285 nan 8.290 nan 0.000 0.585 308 Q N 1.600 121.183 119.800 -0.362 0.000 2.963 308 Q HA 0.441 4.782 4.340 0.000 0.000 0.262 308 Q C -0.033 175.869 176.000 -0.162 0.000 1.318 308 Q CA -0.102 55.580 55.803 -0.203 0.000 1.089 308 Q CB 0.531 29.178 28.738 -0.152 0.000 1.424 308 Q HN 0.404 nan 8.270 nan 0.000 0.560 309 T N -1.924 112.544 114.554 -0.143 0.000 2.765 309 T HA 0.543 4.893 4.350 0.000 0.000 0.251 309 T C 0.456 175.106 174.700 -0.084 0.000 1.027 309 T CA -0.058 61.971 62.100 -0.117 0.000 1.030 309 T CB 0.742 69.535 68.868 -0.125 0.000 1.935 309 T HN 0.312 nan 8.240 nan 0.000 0.563 310 S N -1.329 114.323 115.700 -0.080 0.000 2.725 310 S HA 0.134 4.604 4.470 0.000 0.000 0.196 310 S C -0.238 174.309 174.600 -0.089 0.000 0.803 310 S CA -0.503 57.641 58.200 -0.093 0.000 1.452 310 S CB -0.487 62.663 63.200 -0.083 0.000 1.273 310 S HN 0.328 nan 8.310 nan 0.000 0.575 311 S N 3.403 119.066 115.700 -0.062 0.000 2.143 311 S HA 0.492 4.962 4.470 0.000 0.000 0.188 311 S C -2.775 171.817 174.600 -0.013 0.000 1.431 311 S CA -0.737 57.441 58.200 -0.036 0.000 1.253 311 S CB 0.389 63.574 63.200 -0.025 0.000 1.137 311 S HN 0.397 nan 8.310 nan 0.000 0.457 312 P HA 0.316 nan 4.420 nan 0.000 0.275 312 P C 0.089 177.421 177.300 0.054 0.000 1.227 312 P CA -0.317 62.809 63.100 0.044 0.000 0.781 312 P CB 0.690 32.441 31.700 0.085 0.000 0.906 313 D N 0.812 121.233 120.400 0.036 0.000 2.097 313 D HA -0.038 4.602 4.640 0.000 0.000 0.195 313 D C 0.445 176.770 176.300 0.043 0.000 0.989 313 D CA 1.403 55.413 54.000 0.017 0.000 0.827 313 D CB -0.065 40.716 40.800 -0.032 0.000 0.966 313 D HN 0.315 nan 8.370 nan 0.000 0.456 314 I N -1.096 119.512 120.570 0.063 0.000 2.646 314 I HA 0.361 4.531 4.170 0.000 0.000 0.299 314 I C -1.327 174.910 176.117 0.201 0.000 1.036 314 I CA -1.123 60.242 61.300 0.109 0.000 1.074 314 I CB 2.199 40.253 38.000 0.090 0.000 1.258 314 I HN -0.159 nan 8.210 nan 0.000 0.430 315 Y N 5.626 125.960 120.300 0.056 0.000 2.399 315 Y HA 0.489 5.039 4.550 0.000 0.000 0.327 315 Y C -1.666 174.260 175.900 0.044 0.000 1.111 315 Y CA -1.115 57.015 58.100 0.049 0.000 1.047 315 Y CB 1.485 39.969 38.460 0.041 0.000 1.259 315 Y HN 0.558 nan 8.280 nan 0.000 0.434 316 N N 8.207 126.494 118.700 -0.688 0.000 2.504 316 N HA 0.381 5.121 4.740 0.000 0.000 0.280 316 N C -2.518 172.497 175.510 -0.825 0.000 1.052 316 N CA -2.280 50.381 53.050 -0.649 0.000 0.887 316 N CB 2.830 41.108 38.487 -0.347 0.000 1.323 316 N HN 0.432 nan 8.380 nan 0.000 0.509 317 P HA -0.086 nan 4.420 nan 0.000 0.230 317 P C 0.514 177.698 177.300 -0.193 0.000 1.158 317 P CA 1.029 63.887 63.100 -0.403 0.000 0.769 317 P CB 0.655 32.253 31.700 -0.169 0.000 0.807 318 Q N -1.467 118.187 119.800 -0.243 0.000 2.217 318 Q HA 0.305 4.646 4.340 0.000 0.000 0.217 318 Q C 1.285 177.176 176.000 -0.182 0.000 0.844 318 Q CA 0.201 55.898 55.803 -0.177 0.000 0.957 318 Q CB 0.452 29.075 28.738 -0.191 0.000 1.127 318 Q HN 0.124 nan 8.270 nan 0.000 0.503 319 A N -1.046 121.651 122.820 -0.205 0.000 1.977 319 A HA 0.633 4.953 4.320 0.000 0.000 0.197 319 A C 0.775 178.324 177.584 -0.058 0.000 1.554 319 A CA 0.734 52.682 52.037 -0.148 0.000 1.037 319 A CB 0.865 19.746 19.000 -0.199 0.000 1.083 319 A HN 0.407 nan 8.150 nan 0.000 0.471 320 G N -0.938 107.830 108.800 -0.053 0.000 2.366 320 G HA2 0.503 4.463 3.960 0.000 0.000 0.190 320 G HA3 0.503 4.463 3.960 0.000 0.000 0.190 320 G C -0.502 174.471 174.900 0.122 0.000 1.299 320 G CA 0.542 45.678 45.100 0.060 0.000 1.056 320 G HN 1.785 nan 8.290 nan 0.000 0.468 321 S N -2.091 113.715 115.700 0.176 0.000 2.587 321 S HA 0.790 5.260 4.470 0.000 0.000 0.269 321 S C -1.628 173.054 174.600 0.136 0.000 1.154 321 S CA -0.149 58.185 58.200 0.222 0.000 0.824 321 S CB 1.908 65.297 63.200 0.315 0.000 1.118 321 S HN 1.857 nan 8.310 nan 0.000 0.462 322 V N 1.201 121.181 119.914 0.110 0.000 2.817 322 V HA 0.711 4.832 4.120 0.000 0.000 0.303 322 V C -0.752 175.338 176.094 -0.007 0.000 1.151 322 V CA -0.312 61.995 62.300 0.012 0.000 0.929 322 V CB 2.232 34.074 31.823 0.031 0.000 1.030 322 V HN 1.131 nan 8.190 nan 0.000 0.427 323 T N 2.813 117.357 114.554 -0.016 0.000 2.893 323 T HA 0.819 5.169 4.350 0.000 0.000 0.291 323 T C -0.347 174.327 174.700 -0.043 0.000 1.028 323 T CA -0.592 61.511 62.100 0.004 0.000 0.995 323 T CB 2.020 70.928 68.868 0.067 0.000 1.051 323 T HN 0.911 nan 8.240 nan 0.000 0.470 324 T N -1.117 113.417 114.554 -0.034 0.000 2.903 324 T HA 0.816 5.166 4.350 0.000 0.000 0.299 324 T C -1.124 173.606 174.700 0.050 0.000 1.093 324 T CA -1.106 60.975 62.100 -0.031 0.000 1.002 324 T CB 1.892 70.714 68.868 -0.078 0.000 1.127 324 T HN 0.759 nan 8.240 nan 0.000 0.488 325 A N 2.169 125.046 122.820 0.096 0.000 2.410 325 A HA 0.766 5.086 4.320 0.000 0.000 0.289 325 A C 0.316 178.004 177.584 0.172 0.000 1.200 325 A CA -0.717 51.452 52.037 0.221 0.000 0.751 325 A CB 0.520 19.748 19.000 0.381 0.000 1.161 325 A HN 1.226 nan 8.150 nan 0.000 0.459 326 T N -1.100 113.522 114.554 0.114 0.000 2.919 326 T HA 0.520 4.870 4.350 0.000 0.000 0.282 326 T C 1.416 176.147 174.700 0.052 0.000 1.020 326 T CA 0.146 62.283 62.100 0.062 0.000 0.994 326 T CB 1.062 69.944 68.868 0.023 0.000 1.180 326 T HN 1.002 nan 8.240 nan 0.000 0.566 327 S N 0.197 115.899 115.700 0.004 0.000 2.419 327 S HA -0.094 4.377 4.470 0.000 0.000 0.233 327 S C 2.055 176.653 174.600 -0.003 0.000 1.016 327 S CA 0.208 58.394 58.200 -0.024 0.000 0.974 327 S CB -0.799 62.379 63.200 -0.037 0.000 0.786 327 S HN 0.529 nan 8.310 nan 0.000 0.492 328 L N 2.743 123.968 121.223 0.002 0.000 1.997 328 L HA -0.197 4.143 4.340 0.000 0.000 0.216 328 L C 1.775 178.645 176.870 -0.000 0.000 1.074 328 L CA 2.680 57.521 54.840 0.002 0.000 0.763 328 L CB -1.385 40.676 42.059 0.003 0.000 0.890 328 L HN 0.535 nan 8.230 nan 0.000 0.434 329 D N -3.391 117.006 120.400 -0.006 0.000 2.379 329 D HA -0.032 4.608 4.640 0.000 0.000 0.208 329 D C 0.399 176.611 176.300 -0.146 0.000 1.065 329 D CA -0.064 53.902 54.000 -0.056 0.000 0.848 329 D CB 0.059 40.837 40.800 -0.035 0.000 0.949 329 D HN 0.095 nan 8.370 nan 0.000 0.509 330 F N 1.895 121.679 119.950 -0.278 0.000 2.769 330 F HA 0.348 4.875 4.527 0.000 0.000 0.358 330 F C -2.221 173.509 175.800 -0.117 0.000 1.285 330 F CA -3.072 54.748 58.000 -0.301 0.000 1.199 330 F CB 1.339 40.130 39.000 -0.349 0.000 1.558 330 F HN -0.262 nan 8.300 nan 0.000 0.583 331 P HA -0.190 nan 4.420 nan 0.000 0.219 331 P C 1.364 178.611 177.300 -0.089 0.000 1.146 331 P CA 1.669 64.756 63.100 -0.022 0.000 0.808 331 P CB 0.183 31.899 31.700 0.026 0.000 0.779 332 A N -0.222 122.449 122.820 -0.248 0.000 2.076 332 A HA -0.144 4.176 4.320 0.000 0.000 0.220 332 A C 2.117 179.515 177.584 -0.311 0.000 1.160 332 A CA 1.073 52.925 52.037 -0.309 0.000 0.653 332 A CB -1.498 17.257 19.000 -0.408 0.000 0.801 332 A HN 0.109 nan 8.150 nan 0.000 0.455 333 L N 0.726 121.603 121.223 -0.578 0.000 2.353 333 L HA -0.115 4.225 4.340 0.000 0.000 0.220 333 L C 2.636 179.438 176.870 -0.114 0.000 1.133 333 L CA 2.046 56.655 54.840 -0.386 0.000 0.798 333 L CB -0.561 41.233 42.059 -0.442 0.000 0.922 333 L HN 0.551 nan 8.230 nan 0.000 0.445 334 S N -3.286 112.400 115.700 -0.024 0.000 2.481 334 S HA -0.164 4.306 4.470 0.000 0.000 0.231 334 S C 1.636 176.197 174.600 -0.065 0.000 0.996 334 S CA 0.227 58.408 58.200 -0.032 0.000 0.942 334 S CB -0.718 62.458 63.200 -0.040 0.000 0.768 334 S HN 0.478 nan 8.310 nan 0.000 0.520 335 W N 1.763 122.990 121.300 -0.123 0.000 2.436 335 W HA 0.333 4.993 4.660 0.000 0.000 0.284 335 W C 1.906 178.377 176.519 -0.080 0.000 1.225 335 W CA 0.190 57.482 57.345 -0.088 0.000 1.271 335 W CB -0.276 29.131 29.460 -0.089 0.000 1.114 335 W HN 0.266 nan 8.180 nan 0.000 0.559 336 L N -0.770 120.505 121.223 0.087 0.000 2.298 336 L HA 0.169 4.509 4.340 0.000 0.000 0.209 336 L C 1.230 178.092 176.870 -0.013 0.000 1.084 336 L CA 0.193 55.047 54.840 0.023 0.000 0.816 336 L CB -0.384 41.666 42.059 -0.015 0.000 0.967 336 L HN -0.234 nan 8.230 nan 0.000 0.460 337 R N 0.400 120.882 120.500 -0.031 0.000 3.656 337 R HA -0.125 4.216 4.340 0.000 0.000 0.297 337 R C -1.156 175.134 176.300 -0.018 0.000 1.166 337 R CA 0.558 56.638 56.100 -0.034 0.000 0.799 337 R CB -1.988 28.288 30.300 -0.040 0.000 1.285 337 R HN 0.290 nan 8.270 nan 0.000 0.477 338 L N -1.049 120.166 121.223 -0.014 0.000 2.371 338 L HA 0.731 5.071 4.340 0.000 0.000 0.262 338 L C 0.199 177.086 176.870 0.028 0.000 1.006 338 L CA -0.851 53.997 54.840 0.014 0.000 0.818 338 L CB 2.368 44.439 42.059 0.020 0.000 1.354 338 L HN 0.107 nan 8.230 nan 0.000 0.415 339 S N 0.500 116.239 115.700 0.065 0.000 2.732 339 S HA 0.969 5.439 4.470 0.000 0.000 0.293 339 S C -1.666 172.994 174.600 0.101 0.000 1.159 339 S CA -0.174 58.070 58.200 0.075 0.000 0.847 339 S CB 2.174 65.399 63.200 0.041 0.000 1.169 339 S HN 0.795 nan 8.310 nan 0.000 0.501 340 A N 1.295 124.152 122.820 0.061 0.000 2.566 340 A HA 0.684 5.004 4.320 0.000 0.000 0.297 340 A C -1.368 176.169 177.584 -0.078 0.000 1.059 340 A CA -0.525 51.492 52.037 -0.034 0.000 0.691 340 A CB 1.469 20.452 19.000 -0.029 0.000 1.282 340 A HN 0.732 nan 8.150 nan 0.000 0.401 341 E N 1.347 121.443 120.200 -0.175 0.000 2.222 341 E HA 0.636 4.986 4.350 0.000 0.000 0.267 341 E C -1.935 174.468 176.600 -0.328 0.000 0.884 341 E CA -0.524 55.759 56.400 -0.196 0.000 0.764 341 E CB 1.405 30.999 29.700 -0.177 0.000 1.169 341 E HN 0.611 nan 8.360 nan 0.000 0.413 342 F N 3.214 122.899 119.950 -0.441 0.000 2.444 342 F HA 0.715 5.243 4.527 0.000 0.000 0.342 342 F C -0.461 175.004 175.800 -0.557 0.000 1.121 342 F CA -0.349 57.314 58.000 -0.561 0.000 0.997 342 F CB 1.724 40.528 39.000 -0.326 0.000 1.130 342 F HN 0.452 nan 8.300 nan 0.000 0.454 343 G N 2.788 110.571 108.800 -1.694 0.000 2.638 343 G HA2 0.482 4.443 3.960 0.000 0.000 0.302 343 G HA3 0.482 4.443 3.960 0.000 0.000 0.302 343 G C -1.842 172.613 174.900 -0.743 0.000 1.365 343 G CA -0.881 43.664 45.100 -0.925 0.000 0.987 343 G HN 0.703 nan 8.290 nan 0.000 0.495 344 S N 1.180 116.677 115.700 -0.338 0.000 2.530 344 S HA 0.648 5.118 4.470 0.000 0.000 0.322 344 S C -0.561 174.096 174.600 0.095 0.000 1.085 344 S CA -0.606 57.519 58.200 -0.125 0.000 1.096 344 S CB 0.390 63.560 63.200 -0.051 0.000 0.988 344 S HN 0.443 nan 8.310 nan 0.000 0.466 345 L N 5.808 127.140 121.223 0.181 0.000 2.319 345 L HA 0.565 4.905 4.340 0.000 0.000 0.281 345 L C 0.366 177.307 176.870 0.118 0.000 1.005 345 L CA -1.016 53.933 54.840 0.182 0.000 0.828 345 L CB 1.209 43.425 42.059 0.261 0.000 1.227 345 L HN 0.547 nan 8.230 nan 0.000 0.415 346 R N 2.161 122.698 120.500 0.062 0.000 2.811 346 R HA 0.043 4.383 4.340 0.000 0.000 0.265 346 R C 0.059 176.366 176.300 0.011 0.000 1.026 346 R CA -0.277 55.843 56.100 0.034 0.000 1.142 346 R CB 0.250 30.552 30.300 0.004 0.000 1.027 346 R HN 0.470 nan 8.270 nan 0.000 0.465 347 K N 1.666 122.070 120.400 0.006 0.000 2.484 347 K HA -0.142 4.178 4.320 0.000 0.000 0.280 347 K C 0.015 176.590 176.600 -0.042 0.000 1.013 347 K CA 0.784 57.061 56.287 -0.016 0.000 1.029 347 K CB 0.041 32.534 32.500 -0.010 0.000 0.902 347 K HN 0.591 nan 8.250 nan 0.000 0.481 348 N N 0.262 118.922 118.700 -0.066 0.000 2.929 348 N HA -0.292 4.448 4.740 0.000 0.000 0.234 348 N C -0.473 174.978 175.510 -0.098 0.000 0.908 348 N CA 0.906 53.904 53.050 -0.086 0.000 0.993 348 N CB -0.872 37.573 38.487 -0.069 0.000 1.075 348 N HN 0.683 nan 8.380 nan 0.000 0.603 349 A N 0.206 122.973 122.820 -0.088 0.000 2.325 349 A HA 0.625 4.945 4.320 0.000 0.000 0.260 349 A C 0.431 177.937 177.584 -0.131 0.000 1.133 349 A CA 0.593 52.572 52.037 -0.097 0.000 0.801 349 A CB 0.450 19.406 19.000 -0.072 0.000 1.092 349 A HN 0.313 nan 8.150 nan 0.000 0.504 350 M N -0.599 118.922 119.600 -0.132 0.000 2.682 350 M HA 0.627 5.107 4.480 0.000 0.000 0.272 350 M C -2.124 174.084 176.300 -0.154 0.000 1.232 350 M CA -0.754 54.425 55.300 -0.201 0.000 0.849 350 M CB 1.861 34.344 32.600 -0.194 0.000 1.695 350 M HN 0.803 nan 8.290 nan 0.000 0.481 351 F N 1.817 121.623 119.950 -0.239 0.000 2.449 351 F HA 0.661 5.189 4.527 0.000 0.000 0.342 351 F C -0.244 175.331 175.800 -0.374 0.000 1.127 351 F CA -1.369 56.339 58.000 -0.487 0.000 0.975 351 F CB -0.233 38.389 39.000 -0.629 0.000 1.146 351 F HN 0.420 nan 8.300 nan 0.000 0.444 352 V N 0.772 120.595 119.914 -0.151 0.000 3.083 352 V HA 0.169 4.289 4.120 0.000 0.000 0.303 352 V C -2.382 173.789 176.094 0.129 0.000 1.151 352 V CA -1.344 60.941 62.300 -0.026 0.000 1.275 352 V CB -0.477 31.327 31.823 -0.032 0.000 0.950 352 V HN 0.697 nan 8.190 nan 0.000 0.506 353 P HA 0.169 nan 4.420 nan 0.000 0.262 353 P C -0.436 177.000 177.300 0.226 0.000 1.182 353 P CA 0.853 64.032 63.100 0.132 0.000 0.761 353 P CB 0.018 31.768 31.700 0.084 0.000 0.795 354 H N 1.161 120.330 119.070 0.164 0.000 2.981 354 H HA 0.521 5.077 4.556 0.000 0.000 0.327 354 H C -1.513 173.955 175.328 0.233 0.000 1.342 354 H CA -0.859 55.283 56.048 0.157 0.000 1.123 354 H CB 0.946 30.800 29.762 0.153 0.000 1.851 354 H HN 0.456 nan 8.280 nan 0.000 0.531 355 Y N -0.374 120.071 120.300 0.241 0.000 2.615 355 Y HA 0.509 5.059 4.550 0.000 0.000 0.341 355 Y C -1.462 174.564 175.900 0.209 0.000 1.089 355 Y CA -1.260 56.934 58.100 0.156 0.000 1.049 355 Y CB 1.400 39.931 38.460 0.119 0.000 1.296 355 Y HN 0.556 nan 8.280 nan 0.000 0.470 356 N N 2.451 121.365 118.700 0.357 0.000 2.444 356 N HA 0.232 4.972 4.740 0.000 0.000 0.262 356 N C 0.081 175.780 175.510 0.315 0.000 0.974 356 N CA -0.274 52.907 53.050 0.219 0.000 0.933 356 N CB 2.026 40.604 38.487 0.153 0.000 1.137 356 N HN 0.737 nan 8.380 nan 0.000 0.498 357 L N 2.391 123.766 121.223 0.254 0.000 2.017 357 L HA -0.154 4.187 4.340 0.000 0.000 0.208 357 L C 1.560 178.527 176.870 0.162 0.000 1.073 357 L CA 1.432 56.447 54.840 0.293 0.000 0.745 357 L CB -0.316 41.865 42.059 0.205 0.000 0.894 357 L HN 0.605 nan 8.230 nan 0.000 0.432 358 N N -0.973 117.787 118.700 0.101 0.000 2.401 358 N HA 0.470 5.211 4.740 0.000 0.000 0.264 358 N C -0.407 175.129 175.510 0.043 0.000 1.238 358 N CA 0.402 53.489 53.050 0.061 0.000 0.889 358 N CB 0.665 39.177 38.487 0.042 0.000 1.196 358 N HN 0.146 nan 8.380 nan 0.000 0.511 359 A N -0.067 122.783 122.820 0.050 0.000 2.601 359 A HA 0.602 4.922 4.320 0.000 0.000 0.291 359 A C -1.688 175.906 177.584 0.017 0.000 1.075 359 A CA -0.850 51.205 52.037 0.029 0.000 0.671 359 A CB 0.933 19.952 19.000 0.031 0.000 1.277 359 A HN 0.144 nan 8.150 nan 0.000 0.417 360 N N 0.894 119.592 118.700 -0.003 0.000 2.408 360 N HA 0.613 5.353 4.740 0.000 0.000 0.280 360 N C -0.826 174.680 175.510 -0.008 0.000 1.002 360 N CA -0.131 52.898 53.050 -0.035 0.000 0.907 360 N CB 1.684 40.136 38.487 -0.057 0.000 1.161 360 N HN 0.547 nan 8.380 nan 0.000 0.488 361 S N 1.615 117.307 115.700 -0.014 0.000 2.525 361 S HA 0.592 5.062 4.470 0.000 0.000 0.290 361 S C 0.035 174.634 174.600 -0.002 0.000 1.152 361 S CA -0.598 57.616 58.200 0.023 0.000 1.072 361 S CB 1.093 64.319 63.200 0.044 0.000 1.027 361 S HN 0.346 nan 8.310 nan 0.000 0.500 362 I N 2.629 123.237 120.570 0.063 0.000 2.495 362 I HA 0.346 4.516 4.170 0.000 0.000 0.277 362 I C -0.838 175.362 176.117 0.137 0.000 1.045 362 I CA -0.070 61.258 61.300 0.048 0.000 1.135 362 I CB 0.776 38.830 38.000 0.089 0.000 1.241 362 I HN 0.571 nan 8.210 nan 0.000 0.469 363 I N 6.133 126.752 120.570 0.082 0.000 2.312 363 I HA 0.188 4.358 4.170 0.000 0.000 0.291 363 I C -0.768 175.449 176.117 0.166 0.000 1.031 363 I CA -0.657 60.730 61.300 0.144 0.000 1.293 363 I CB 0.421 38.508 38.000 0.144 0.000 1.403 363 I HN 0.447 nan 8.210 nan 0.000 0.484 364 Y N 6.823 127.158 120.300 0.058 0.000 2.328 364 Y HA 0.668 5.218 4.550 0.000 0.000 0.337 364 Y C -0.015 175.920 175.900 0.059 0.000 0.966 364 Y CA -0.945 57.192 58.100 0.060 0.000 1.136 364 Y CB 1.282 39.791 38.460 0.081 0.000 1.170 364 Y HN 0.633 nan 8.280 nan 0.000 0.470 365 A N 7.207 129.816 122.820 -0.351 0.000 2.354 365 A HA 0.329 4.649 4.320 0.000 0.000 0.281 365 A C 0.154 177.510 177.584 -0.380 0.000 1.174 365 A CA -0.376 51.492 52.037 -0.282 0.000 0.828 365 A CB 0.068 19.036 19.000 -0.053 0.000 1.099 365 A HN 1.091 nan 8.150 nan 0.000 0.516 366 L N 1.684 122.795 121.223 -0.186 0.000 2.307 366 L HA 0.165 4.505 4.340 0.000 0.000 0.211 366 L C 0.874 177.758 176.870 0.024 0.000 1.099 366 L CA 0.700 55.545 54.840 0.007 0.000 0.816 366 L CB -0.125 42.017 42.059 0.138 0.000 0.952 366 L HN 0.875 nan 8.230 nan 0.000 0.455 367 N N -1.671 117.008 118.700 -0.036 0.000 2.745 367 N HA 0.470 5.210 4.740 0.000 0.000 0.256 367 N C -0.173 175.380 175.510 0.072 0.000 1.268 367 N CA 0.280 53.352 53.050 0.036 0.000 0.887 367 N CB 1.349 39.875 38.487 0.065 0.000 1.575 367 N HN 0.093 nan 8.380 nan 0.000 0.496 368 G N 1.477 110.350 108.800 0.122 0.000 2.645 368 G HA2 -0.214 3.746 3.960 0.000 0.000 0.246 368 G HA3 -0.214 3.746 3.960 0.000 0.000 0.246 368 G C -0.804 174.254 174.900 0.263 0.000 1.322 368 G CA 0.213 45.422 45.100 0.183 0.000 0.898 368 G HN 0.804 nan 8.290 nan 0.000 0.573 369 R N -0.814 119.846 120.500 0.266 0.000 2.774 369 R HA 0.729 5.069 4.340 0.000 0.000 0.272 369 R C -0.598 175.628 176.300 -0.123 0.000 1.000 369 R CA -0.044 56.149 56.100 0.155 0.000 0.906 369 R CB 1.688 32.022 30.300 0.055 0.000 1.227 369 R HN 2.100 nan 8.270 nan 0.000 0.468 370 A N 2.852 125.418 122.820 -0.423 0.000 2.566 370 A HA 0.392 4.712 4.320 0.000 0.000 0.297 370 A C -1.842 175.467 177.584 -0.457 0.000 1.059 370 A CA -0.677 50.920 52.037 -0.733 0.000 0.691 370 A CB 1.531 19.454 19.000 -1.794 0.000 1.282 370 A HN 0.657 nan 8.150 nan 0.000 0.401 371 L N 3.029 124.032 121.223 -0.367 0.000 2.283 371 L HA 0.532 4.872 4.340 0.000 0.000 0.287 371 L C -0.898 175.818 176.870 -0.255 0.000 1.073 371 L CA -0.210 54.480 54.840 -0.251 0.000 0.822 371 L CB 0.033 41.963 42.059 -0.215 0.000 1.186 371 L HN 0.619 nan 8.230 nan 0.000 0.436 372 I N 4.448 124.947 120.570 -0.118 0.000 2.562 372 I HA 0.357 4.527 4.170 0.000 0.000 0.301 372 I C -0.475 175.673 176.117 0.051 0.000 1.003 372 I CA -0.641 60.644 61.300 -0.024 0.000 1.127 372 I CB 1.953 40.029 38.000 0.126 0.000 1.304 372 I HN 0.550 nan 8.210 nan 0.000 0.446 373 Q N 4.477 124.297 119.800 0.033 0.000 2.292 373 Q HA 0.549 4.889 4.340 0.000 0.000 0.270 373 Q C -1.524 174.533 176.000 0.096 0.000 1.024 373 Q CA -0.493 55.336 55.803 0.043 0.000 0.768 373 Q CB 3.346 32.063 28.738 -0.035 0.000 1.250 373 Q HN 0.480 nan 8.270 nan 0.000 0.447 374 V N 3.512 123.518 119.914 0.153 0.000 2.525 374 V HA 0.689 4.809 4.120 0.000 0.000 0.299 374 V C -1.542 174.613 176.094 0.101 0.000 1.034 374 V CA -0.515 61.872 62.300 0.144 0.000 0.863 374 V CB 1.842 33.780 31.823 0.193 0.000 0.999 374 V HN 0.532 nan 8.190 nan 0.000 0.423 375 V N 7.503 127.440 119.914 0.037 0.000 2.628 375 V HA 0.720 4.840 4.120 0.000 0.000 0.306 375 V C -0.224 175.750 176.094 -0.199 0.000 1.045 375 V CA -0.286 61.980 62.300 -0.057 0.000 0.905 375 V CB 2.134 33.932 31.823 -0.042 0.000 0.997 375 V HN 1.183 nan 8.190 nan 0.000 0.436 376 N N 4.182 122.657 118.700 -0.375 0.000 2.566 376 N HA 0.188 4.928 4.740 0.000 0.000 0.299 376 N C 1.342 176.606 175.510 -0.408 0.000 1.277 376 N CA 0.178 52.800 53.050 -0.714 0.000 0.965 376 N CB 0.107 38.049 38.487 -0.909 0.000 1.142 376 N HN 0.915 nan 8.380 nan 0.000 0.596 377 C N -1.754 117.306 119.300 -0.401 0.000 2.409 377 C HA 0.039 4.499 4.460 0.000 0.000 0.284 377 C C 1.218 176.119 174.990 -0.148 0.000 1.354 377 C CA 0.516 59.408 59.018 -0.209 0.000 1.787 377 C CB -1.903 25.748 27.740 -0.149 0.000 1.900 377 C HN 0.727 nan 8.230 nan 0.000 0.520 378 N N 0.558 119.162 118.700 -0.160 0.000 2.336 378 N HA 0.346 5.087 4.740 0.000 0.000 0.189 378 N C 1.433 176.891 175.510 -0.086 0.000 1.113 378 N CA 0.608 53.596 53.050 -0.103 0.000 0.858 378 N CB 0.157 38.588 38.487 -0.092 0.000 0.970 378 N HN 0.752 nan 8.380 nan 0.000 0.471 379 G N 1.083 109.822 108.800 -0.102 0.000 2.176 379 G HA2 -0.294 3.666 3.960 0.000 0.000 0.253 379 G HA3 -0.294 3.666 3.960 0.000 0.000 0.253 379 G C -0.229 174.630 174.900 -0.069 0.000 0.979 379 G CA -0.181 44.876 45.100 -0.071 0.000 0.641 379 G HN 0.383 nan 8.290 nan 0.000 0.530 380 E N 0.110 120.258 120.200 -0.087 0.000 2.338 380 E HA 0.381 4.732 4.350 0.000 0.000 0.272 380 E C 0.542 177.103 176.600 -0.064 0.000 1.029 380 E CA -0.560 55.800 56.400 -0.066 0.000 0.872 380 E CB 0.785 30.447 29.700 -0.064 0.000 1.015 380 E HN 0.297 nan 8.360 nan 0.000 0.417 381 R N 2.733 123.212 120.500 -0.036 0.000 2.248 381 R HA 0.035 4.375 4.340 0.000 0.000 0.337 381 R C 0.834 177.143 176.300 0.015 0.000 1.106 381 R CA -0.158 55.933 56.100 -0.016 0.000 0.959 381 R CB 0.183 30.468 30.300 -0.026 0.000 1.075 381 R HN 0.494 nan 8.270 nan 0.000 0.480 382 V N 2.524 122.468 119.914 0.050 0.000 3.380 382 V HA 0.230 4.351 4.120 0.000 0.000 0.268 382 V C 0.160 176.384 176.094 0.216 0.000 1.168 382 V CA 0.440 62.806 62.300 0.111 0.000 1.156 382 V CB -0.785 31.123 31.823 0.141 0.000 0.785 382 V HN 0.556 nan 8.190 nan 0.000 0.487 383 F N 0.858 120.818 119.950 0.016 0.000 2.639 383 F HA 0.606 5.133 4.527 0.000 0.000 0.326 383 F C -1.801 173.992 175.800 -0.012 0.000 1.150 383 F CA -0.963 57.043 58.000 0.010 0.000 1.057 383 F CB 1.753 40.766 39.000 0.022 0.000 1.300 383 F HN 0.032 nan 8.300 nan 0.000 0.486 384 D N 4.426 124.486 120.400 -0.566 0.000 2.381 384 D HA 0.611 5.251 4.640 0.000 0.000 0.245 384 D C -0.456 175.442 176.300 -0.671 0.000 1.297 384 D CA 0.320 54.035 54.000 -0.475 0.000 0.931 384 D CB 0.865 41.530 40.800 -0.226 0.000 1.334 384 D HN 0.959 nan 8.370 nan 0.000 0.535 385 G N 1.600 109.822 108.800 -0.964 0.000 2.561 385 G HA2 0.477 4.437 3.960 0.000 0.000 0.310 385 G HA3 0.477 4.437 3.960 0.000 0.000 0.310 385 G C -1.390 173.301 174.900 -0.349 0.000 1.292 385 G CA -0.858 43.847 45.100 -0.658 0.000 0.811 385 G HN 0.308 nan 8.290 nan 0.000 0.482 386 E N -0.970 119.164 120.200 -0.110 0.000 2.212 386 E HA 0.674 5.024 4.350 0.000 0.000 0.270 386 E C -1.470 175.242 176.600 0.187 0.000 0.956 386 E CA -0.910 55.501 56.400 0.018 0.000 0.825 386 E CB 2.737 32.413 29.700 -0.041 0.000 1.167 386 E HN 0.380 nan 8.360 nan 0.000 0.400 387 L N 2.481 123.786 121.223 0.136 0.000 2.319 387 L HA 0.220 4.560 4.340 0.000 0.000 0.281 387 L C -0.514 176.461 176.870 0.175 0.000 1.005 387 L CA -0.124 54.818 54.840 0.170 0.000 0.828 387 L CB 1.298 43.457 42.059 0.166 0.000 1.227 387 L HN 0.736 nan 8.230 nan 0.000 0.415 388 Q N 2.505 122.397 119.800 0.154 0.000 2.252 388 Q HA 0.512 4.853 4.340 0.000 0.000 0.256 388 Q C -0.792 175.269 176.000 0.101 0.000 1.020 388 Q CA -0.927 54.961 55.803 0.142 0.000 0.913 388 Q CB 0.976 29.775 28.738 0.102 0.000 1.286 388 Q HN 0.562 nan 8.270 nan 0.000 0.480 389 E N -0.146 120.102 120.200 0.080 0.000 2.568 389 E HA 0.082 4.432 4.350 0.000 0.000 0.262 389 E C 0.395 176.998 176.600 0.004 0.000 0.961 389 E CA 1.050 57.463 56.400 0.022 0.000 0.945 389 E CB -0.035 29.700 29.700 0.057 0.000 0.924 389 E HN 0.898 nan 8.360 nan 0.000 0.467 390 G N 2.512 111.246 108.800 -0.110 0.000 2.225 390 G HA2 -0.346 3.615 3.960 0.000 0.000 0.267 390 G HA3 -0.346 3.615 3.960 0.000 0.000 0.267 390 G C 0.186 175.167 174.900 0.136 0.000 1.024 390 G CA 0.844 45.946 45.100 0.002 0.000 0.784 390 G HN 0.465 nan 8.290 nan 0.000 0.507 391 R N -1.690 118.810 120.500 -0.000 0.000 2.919 391 R HA 0.815 5.156 4.340 0.000 0.000 0.260 391 R C -0.891 175.494 176.300 0.142 0.000 1.067 391 R CA -0.470 55.750 56.100 0.200 0.000 1.003 391 R CB 2.409 32.804 30.300 0.158 0.000 1.192 391 R HN 0.464 nan 8.270 nan 0.000 0.488 392 V N 3.125 123.171 119.914 0.220 0.000 2.760 392 V HA 0.612 4.732 4.120 0.000 0.000 0.309 392 V C -1.877 174.200 176.094 -0.028 0.000 1.077 392 V CA -0.788 61.564 62.300 0.086 0.000 0.910 392 V CB 1.911 33.745 31.823 0.017 0.000 1.008 392 V HN 0.623 nan 8.190 nan 0.000 0.424 393 L N 7.085 128.243 121.223 -0.109 0.000 2.362 393 L HA 0.716 5.056 4.340 0.000 0.000 0.275 393 L C -0.977 175.760 176.870 -0.222 0.000 0.998 393 L CA -0.008 54.682 54.840 -0.250 0.000 0.820 393 L CB 1.731 43.576 42.059 -0.356 0.000 1.270 393 L HN 0.665 nan 8.230 nan 0.000 0.415 394 I N 5.405 125.805 120.570 -0.283 0.000 2.336 394 I HA 0.390 4.561 4.170 0.000 0.000 0.292 394 I C -0.720 175.271 176.117 -0.210 0.000 0.991 394 I CA -0.726 60.413 61.300 -0.269 0.000 1.227 394 I CB 1.751 39.515 38.000 -0.392 0.000 1.366 394 I HN 0.315 nan 8.210 nan 0.000 0.466 395 V N 8.754 128.574 119.914 -0.156 0.000 2.313 395 V HA 0.291 4.412 4.120 0.000 0.000 0.278 395 V C -2.034 173.925 176.094 -0.226 0.000 1.017 395 V CA -1.739 60.487 62.300 -0.125 0.000 0.823 395 V CB 0.928 32.734 31.823 -0.028 0.000 1.010 395 V HN 0.571 nan 8.190 nan 0.000 0.443 396 P HA -0.030 nan 4.420 nan 0.000 0.273 396 P C 0.986 178.074 177.300 -0.354 0.000 1.252 396 P CA 0.144 62.870 63.100 -0.624 0.000 0.809 396 P CB 0.629 31.499 31.700 -1.382 0.000 1.017 397 Q N 0.476 120.133 119.800 -0.239 0.000 1.857 397 Q HA -0.223 4.117 4.340 0.000 0.000 0.237 397 Q C 0.944 176.993 176.000 0.082 0.000 1.004 397 Q CA 2.104 57.882 55.803 -0.041 0.000 0.881 397 Q CB -0.534 28.195 28.738 -0.014 0.000 0.946 397 Q HN 0.413 nan 8.270 nan 0.000 0.421 398 N N -0.616 118.168 118.700 0.141 0.000 2.370 398 N HA 0.069 4.809 4.740 0.000 0.000 0.198 398 N C -0.774 174.858 175.510 0.203 0.000 1.156 398 N CA -0.589 52.534 53.050 0.121 0.000 0.839 398 N CB 0.179 38.642 38.487 -0.039 0.000 0.989 398 N HN 0.040 nan 8.380 nan 0.000 0.468 399 F N 1.064 121.007 119.950 -0.011 0.000 2.496 399 F HA 0.080 4.607 4.527 0.000 0.000 0.344 399 F C 0.915 176.735 175.800 0.033 0.000 1.155 399 F CA -1.117 56.879 58.000 -0.006 0.000 1.302 399 F CB 0.261 39.259 39.000 -0.003 0.000 1.159 399 F HN -0.278 nan 8.300 nan 0.000 0.595 400 V N 3.425 123.448 119.914 0.181 0.000 2.427 400 V HA 0.580 4.700 4.120 0.000 0.000 0.286 400 V C -0.352 175.786 176.094 0.073 0.000 1.034 400 V CA -0.753 61.627 62.300 0.133 0.000 0.893 400 V CB 1.485 33.377 31.823 0.114 0.000 0.982 400 V HN 0.541 nan 8.190 nan 0.000 0.452 401 V N 1.770 121.664 119.914 -0.033 0.000 2.735 401 V HA 1.023 5.144 4.120 0.000 0.000 0.310 401 V C -0.127 175.991 176.094 0.039 0.000 1.061 401 V CA -0.863 61.432 62.300 -0.009 0.000 0.913 401 V CB 1.540 33.374 31.823 0.017 0.000 1.005 401 V HN 1.085 nan 8.190 nan 0.000 0.428 402 A N 2.272 125.147 122.820 0.091 0.000 2.486 402 A HA 1.024 5.344 4.320 0.000 0.000 0.300 402 A C -0.492 176.937 177.584 -0.260 0.000 1.048 402 A CA -0.164 51.879 52.037 0.010 0.000 0.696 402 A CB 1.873 20.850 19.000 -0.038 0.000 1.278 402 A HN 2.174 nan 8.150 nan 0.000 0.405 403 A N 1.724 124.085 122.820 -0.765 0.000 2.393 403 A HA 0.834 5.154 4.320 0.000 0.000 0.306 403 A C -0.460 176.679 177.584 -0.741 0.000 1.050 403 A CA -0.584 50.885 52.037 -0.947 0.000 0.724 403 A CB 1.257 19.267 19.000 -1.652 0.000 1.248 403 A HN 0.877 nan 8.150 nan 0.000 0.424 404 R N 2.025 122.215 120.500 -0.517 0.000 2.393 404 R HA 0.500 4.840 4.340 0.000 0.000 0.315 404 R C -0.115 175.947 176.300 -0.396 0.000 0.952 404 R CA -0.142 55.731 56.100 -0.377 0.000 0.842 404 R CB 1.507 31.653 30.300 -0.258 0.000 1.163 404 R HN 0.837 nan 8.270 nan 0.000 0.450 405 S N 2.424 117.926 115.700 -0.330 0.000 2.573 405 S HA 0.014 4.484 4.470 0.000 0.000 0.277 405 S C 0.324 174.812 174.600 -0.186 0.000 1.346 405 S CA 0.303 58.340 58.200 -0.273 0.000 1.034 405 S CB 0.829 63.967 63.200 -0.103 0.000 0.879 405 S HN 0.775 nan 8.310 nan 0.000 0.528 406 Q N 1.283 120.997 119.800 -0.143 0.000 2.086 406 Q HA 0.324 4.664 4.340 0.000 0.000 0.220 406 Q C -1.021 174.969 176.000 -0.017 0.000 0.792 406 Q CA -0.227 55.525 55.803 -0.084 0.000 1.062 406 Q CB 1.144 29.823 28.738 -0.098 0.000 1.198 406 Q HN 0.590 nan 8.270 nan 0.000 0.466 407 S N -0.265 115.450 115.700 0.026 0.000 2.588 407 S HA 0.291 4.761 4.470 0.000 0.000 0.269 407 S C -1.587 173.056 174.600 0.072 0.000 1.157 407 S CA -0.819 57.417 58.200 0.060 0.000 0.824 407 S CB 1.794 65.055 63.200 0.102 0.000 1.126 407 S HN 0.076 nan 8.310 nan 0.000 0.464 408 D N 2.213 122.652 120.400 0.064 0.000 2.485 408 D HA 0.380 5.020 4.640 0.000 0.000 0.229 408 D C -0.856 175.491 176.300 0.077 0.000 1.101 408 D CA -0.216 53.823 54.000 0.064 0.000 0.906 408 D CB 0.482 41.310 40.800 0.046 0.000 1.019 408 D HN 0.266 nan 8.370 nan 0.000 0.516 409 N N 0.731 119.488 118.700 0.095 0.000 2.653 409 N HA 0.336 5.076 4.740 0.000 0.000 0.294 409 N C -0.879 174.730 175.510 0.166 0.000 1.305 409 N CA -0.563 52.558 53.050 0.119 0.000 0.827 409 N CB 1.317 39.867 38.487 0.106 0.000 1.415 409 N HN 0.211 nan 8.380 nan 0.000 0.546 410 F N 1.158 121.130 119.950 0.036 0.000 2.334 410 F HA 0.358 4.885 4.527 0.000 0.000 0.367 410 F C -0.135 175.717 175.800 0.088 0.000 1.115 410 F CA -0.449 57.578 58.000 0.044 0.000 1.116 410 F CB 0.326 39.330 39.000 0.006 0.000 1.230 410 F HN 0.259 nan 8.300 nan 0.000 0.484 411 E N 5.827 125.820 120.200 -0.345 0.000 2.214 411 E HA 0.370 4.720 4.350 0.000 0.000 0.274 411 E C -1.542 174.731 176.600 -0.544 0.000 0.977 411 E CA -0.833 55.330 56.400 -0.396 0.000 0.827 411 E CB 1.966 31.598 29.700 -0.113 0.000 1.130 411 E HN 0.635 nan 8.360 nan 0.000 0.394 412 Y N -1.805 118.087 120.300 -0.679 0.000 2.597 412 Y HA 0.624 5.175 4.550 0.000 0.000 0.340 412 Y C -1.570 174.129 175.900 -0.335 0.000 1.097 412 Y CA -1.320 56.489 58.100 -0.485 0.000 1.037 412 Y CB 0.632 38.816 38.460 -0.459 0.000 1.305 412 Y HN 0.170 nan 8.280 nan 0.000 0.463 413 V N 1.882 121.588 119.914 -0.347 0.000 2.540 413 V HA 0.642 4.763 4.120 0.000 0.000 0.302 413 V C -0.598 175.234 176.094 -0.437 0.000 1.035 413 V CA -0.685 61.246 62.300 -0.614 0.000 0.873 413 V CB 1.556 32.777 31.823 -1.003 0.000 0.992 413 V HN 0.846 nan 8.190 nan 0.000 0.428 414 S N 4.071 119.530 115.700 -0.401 0.000 2.530 414 S HA 0.706 5.177 4.470 0.000 0.000 0.322 414 S C -0.953 173.497 174.600 -0.250 0.000 1.085 414 S CA -0.420 57.684 58.200 -0.159 0.000 1.096 414 S CB 0.208 63.451 63.200 0.071 0.000 0.988 414 S HN 0.405 nan 8.310 nan 0.000 0.466 415 F N 4.663 124.608 119.950 -0.008 0.000 2.411 415 F HA 0.464 4.992 4.527 0.000 0.000 0.355 415 F C 0.959 176.753 175.800 -0.011 0.000 1.117 415 F CA -0.611 57.380 58.000 -0.016 0.000 1.139 415 F CB 0.866 39.851 39.000 -0.026 0.000 1.120 415 F HN 0.179 nan 8.300 nan 0.000 0.493 416 K N 1.288 121.771 120.400 0.137 0.000 2.207 416 K HA 0.340 4.660 4.320 0.000 0.000 0.255 416 K C -0.004 176.637 176.600 0.069 0.000 0.941 416 K CA -0.605 55.730 56.287 0.079 0.000 0.825 416 K CB 1.674 34.200 32.500 0.044 0.000 1.119 416 K HN 0.598 nan 8.250 nan 0.000 0.430 417 T N -0.016 114.563 114.554 0.041 0.000 3.766 417 T HA 0.240 4.590 4.350 0.000 0.000 0.327 417 T C -0.036 174.671 174.700 0.012 0.000 1.595 417 T CA -0.609 61.505 62.100 0.023 0.000 1.204 417 T CB -0.663 68.209 68.868 0.008 0.000 1.245 417 T HN 0.493 nan 8.240 nan 0.000 0.875 418 N N 1.935 120.643 118.700 0.014 0.000 3.186 418 N HA -0.001 4.739 4.740 0.000 0.000 0.230 418 N C -0.386 175.125 175.510 0.001 0.000 1.062 418 N CA -0.327 52.725 53.050 0.003 0.000 1.084 418 N CB 1.792 40.282 38.487 0.006 0.000 1.662 418 N HN 0.532 nan 8.380 nan 0.000 0.627 419 D N 0.676 121.069 120.400 -0.012 0.000 2.378 419 D HA -0.045 4.595 4.640 0.000 0.000 0.227 419 D C -0.016 176.278 176.300 -0.010 0.000 1.012 419 D CA 0.604 54.595 54.000 -0.016 0.000 0.905 419 D CB -0.022 40.756 40.800 -0.037 0.000 0.895 419 D HN 0.493 nan 8.370 nan 0.000 0.532 420 T N -1.160 113.388 114.554 -0.009 0.000 3.446 420 T HA 0.306 4.657 4.350 0.000 0.000 0.289 420 T C -2.849 171.846 174.700 -0.008 0.000 1.203 420 T CA -1.370 60.724 62.100 -0.009 0.000 1.645 420 T CB 1.635 70.496 68.868 -0.012 0.000 0.841 420 T HN -0.097 nan 8.240 nan 0.000 0.617 421 P HA 0.470 nan 4.420 nan 0.000 0.274 421 P C -0.738 176.552 177.300 -0.018 0.000 1.231 421 P CA -0.559 62.539 63.100 -0.003 0.000 0.790 421 P CB 1.034 32.734 31.700 -0.001 0.000 0.951 422 M N 2.644 122.238 119.600 -0.010 0.000 2.263 422 M HA 0.445 4.925 4.480 0.000 0.000 0.295 422 M C 0.024 176.296 176.300 -0.046 0.000 1.028 422 M CA -0.868 54.414 55.300 -0.031 0.000 0.921 422 M CB 2.138 34.728 32.600 -0.016 0.000 1.601 422 M HN 0.284 nan 8.290 nan 0.000 0.440 423 I N -0.539 119.976 120.570 -0.092 0.000 2.493 423 I HA 0.920 5.091 4.170 0.000 0.000 0.298 423 I C 0.072 176.071 176.117 -0.196 0.000 0.998 423 I CA -0.679 60.547 61.300 -0.124 0.000 1.137 423 I CB 1.905 39.827 38.000 -0.130 0.000 1.310 423 I HN 0.716 nan 8.210 nan 0.000 0.445 424 G N 3.612 112.180 108.800 -0.386 0.000 2.716 424 G HA2 0.409 4.369 3.960 0.000 0.000 0.333 424 G HA3 0.409 4.369 3.960 0.000 0.000 0.333 424 G C -0.343 174.421 174.900 -0.228 0.000 1.168 424 G CA -0.320 44.505 45.100 -0.459 0.000 1.064 424 G HN 0.656 nan 8.290 nan 0.000 0.479 425 T N 2.690 117.224 114.554 -0.032 0.000 2.834 425 T HA 0.061 4.411 4.350 0.000 0.000 0.298 425 T C 1.213 175.965 174.700 0.087 0.000 0.966 425 T CA -0.020 62.135 62.100 0.092 0.000 1.141 425 T CB 1.043 69.983 68.868 0.120 0.000 0.905 425 T HN 0.196 nan 8.240 nan 0.000 0.535 426 L N 3.533 124.833 121.223 0.129 0.000 2.567 426 L HA 0.448 4.789 4.340 0.000 0.000 0.225 426 L C 0.921 177.845 176.870 0.090 0.000 1.119 426 L CA 0.469 55.387 54.840 0.129 0.000 0.871 426 L CB -0.365 41.791 42.059 0.163 0.000 1.036 426 L HN 0.737 nan 8.230 nan 0.000 0.459 427 A N -1.820 121.044 122.820 0.074 0.000 2.459 427 A HA 0.747 5.067 4.320 0.000 0.000 0.296 427 A C -0.044 177.569 177.584 0.050 0.000 1.039 427 A CA 0.038 52.101 52.037 0.044 0.000 0.698 427 A CB 0.994 20.009 19.000 0.025 0.000 1.261 427 A HN 0.289 nan 8.150 nan 0.000 0.405 428 G N -0.338 108.487 108.800 0.040 0.000 2.408 428 G HA2 0.467 4.428 3.960 0.000 0.000 0.682 428 G HA3 0.467 4.428 3.960 0.000 0.000 0.682 428 G C 0.873 175.797 174.900 0.039 0.000 1.303 428 G CA 0.415 45.547 45.100 0.052 0.000 0.966 428 G HN 2.170 nan 8.290 nan 0.000 0.560 429 A N -0.208 122.632 122.820 0.035 0.000 1.944 429 A HA -0.204 4.116 4.320 0.000 0.000 0.222 429 A C 1.683 179.283 177.584 0.026 0.000 1.237 429 A CA 2.527 54.574 52.037 0.017 0.000 0.668 429 A CB -0.363 18.652 19.000 0.025 0.000 0.830 429 A HN 0.938 nan 8.150 nan 0.000 0.471 430 N N -0.106 118.619 118.700 0.043 0.000 2.467 430 N HA 0.126 4.866 4.740 0.000 0.000 0.278 430 N C -0.417 175.117 175.510 0.040 0.000 1.306 430 N CA 0.403 53.474 53.050 0.035 0.000 0.905 430 N CB 0.277 38.783 38.487 0.031 0.000 1.236 430 N HN 0.572 nan 8.380 nan 0.000 0.509 431 S N -0.060 115.668 115.700 0.047 0.000 2.576 431 S HA 0.105 4.575 4.470 0.000 0.000 0.276 431 S C 1.542 176.178 174.600 0.061 0.000 1.339 431 S CA -0.575 57.660 58.200 0.057 0.000 1.039 431 S CB 1.276 64.513 63.200 0.061 0.000 0.902 431 S HN 0.052 nan 8.310 nan 0.000 0.516 432 L N 1.614 122.881 121.223 0.074 0.000 2.187 432 L HA -0.042 4.298 4.340 0.000 0.000 0.213 432 L C 2.190 179.121 176.870 0.103 0.000 1.100 432 L CA 1.372 56.265 54.840 0.088 0.000 0.765 432 L CB -1.212 40.918 42.059 0.119 0.000 0.904 432 L HN 0.775 nan 8.230 nan 0.000 0.437 433 L N -1.555 119.740 121.223 0.119 0.000 2.156 433 L HA -0.169 4.172 4.340 0.000 0.000 0.208 433 L C 2.155 179.083 176.870 0.098 0.000 1.095 433 L CA 0.998 55.924 54.840 0.142 0.000 0.770 433 L CB -0.602 41.553 42.059 0.160 0.000 0.914 433 L HN 0.427 nan 8.230 nan 0.000 0.439 434 N N 0.403 119.143 118.700 0.067 0.000 2.120 434 N HA -0.154 4.586 4.740 0.000 0.000 0.188 434 N C 1.704 177.240 175.510 0.044 0.000 1.024 434 N CA 1.144 54.221 53.050 0.045 0.000 0.852 434 N CB -0.006 38.500 38.487 0.031 0.000 1.003 434 N HN 0.269 nan 8.380 nan 0.000 0.424 435 A N 0.898 123.747 122.820 0.048 0.000 2.239 435 A HA 0.086 4.407 4.320 0.000 0.000 0.209 435 A C 0.870 178.481 177.584 0.045 0.000 1.171 435 A CA 0.274 52.336 52.037 0.041 0.000 0.768 435 A CB -0.198 18.826 19.000 0.040 0.000 0.790 435 A HN 0.158 nan 8.150 nan 0.000 0.478 436 L N 0.236 121.493 121.223 0.057 0.000 2.418 436 L HA 0.266 4.606 4.340 0.000 0.000 0.265 436 L C -2.186 174.713 176.870 0.049 0.000 1.143 436 L CA -2.199 52.675 54.840 0.056 0.000 0.809 436 L CB 0.540 42.644 42.059 0.075 0.000 1.124 436 L HN -0.005 nan 8.230 nan 0.000 0.456 437 P HA -0.094 nan 4.420 nan 0.000 0.261 437 P C 0.360 177.690 177.300 0.049 0.000 1.173 437 P CA 0.300 63.425 63.100 0.042 0.000 0.760 437 P CB 0.430 32.154 31.700 0.039 0.000 0.783 438 E N 2.533 122.759 120.200 0.042 0.000 2.267 438 E HA -0.266 4.084 4.350 0.000 0.000 0.197 438 E C 1.216 177.838 176.600 0.036 0.000 0.998 438 E CA 1.200 57.624 56.400 0.039 0.000 0.830 438 E CB 0.195 29.911 29.700 0.026 0.000 0.751 438 E HN 0.520 nan 8.360 nan 0.000 0.491 439 E N -0.522 119.710 120.200 0.052 0.000 2.250 439 E HA -0.098 4.252 4.350 0.000 0.000 0.192 439 E C 2.102 178.778 176.600 0.127 0.000 0.986 439 E CA 0.765 57.214 56.400 0.081 0.000 0.849 439 E CB 0.422 30.195 29.700 0.122 0.000 0.797 439 E HN 0.274 nan 8.360 nan 0.000 0.482 440 V N -0.761 119.209 119.914 0.093 0.000 2.788 440 V HA -0.051 4.069 4.120 0.000 0.000 0.251 440 V C 2.094 178.194 176.094 0.010 0.000 1.068 440 V CA 0.952 63.298 62.300 0.076 0.000 1.090 440 V CB -0.327 31.516 31.823 0.033 0.000 0.710 440 V HN 0.221 nan 8.190 nan 0.000 0.467 441 I N -0.023 120.573 120.570 0.044 0.000 2.546 441 I HA -0.185 3.985 4.170 0.000 0.000 0.255 441 I C 2.623 178.824 176.117 0.140 0.000 1.163 441 I CA 1.388 62.770 61.300 0.138 0.000 1.457 441 I CB 0.060 38.195 38.000 0.224 0.000 1.092 441 I HN 0.388 nan 8.210 nan 0.000 0.434 442 Q N -0.424 119.365 119.800 -0.019 0.000 2.049 442 Q HA -0.197 4.143 4.340 0.000 0.000 0.198 442 Q C 1.807 177.631 176.000 -0.293 0.000 0.971 442 Q CA 1.678 57.376 55.803 -0.175 0.000 0.833 442 Q CB -0.085 28.425 28.738 -0.381 0.000 0.896 442 Q HN 0.650 nan 8.270 nan 0.000 0.434 443 H N -1.106 117.965 119.070 0.002 0.000 2.535 443 H HA -0.007 4.549 4.556 0.000 0.000 0.273 443 H C 2.130 177.415 175.328 -0.071 0.000 0.983 443 H CA 1.508 57.542 56.048 -0.024 0.000 1.238 443 H CB 0.332 30.078 29.762 -0.027 0.000 1.412 443 H HN 0.310 nan 8.280 nan 0.000 0.562 444 T N -2.580 111.918 114.554 -0.093 0.000 3.031 444 T HA -0.026 4.324 4.350 0.000 0.000 0.254 444 T C 1.294 175.813 174.700 -0.301 0.000 1.060 444 T CA 0.358 62.310 62.100 -0.247 0.000 1.135 444 T CB -0.132 68.479 68.868 -0.428 0.000 0.896 444 T HN 0.092 nan 8.240 nan 0.000 0.472 445 F N 1.928 121.878 119.950 0.000 0.000 2.746 445 F HA 0.387 4.915 4.527 0.000 0.000 0.297 445 F C 0.959 176.748 175.800 -0.019 0.000 1.113 445 F CA -0.904 57.090 58.000 -0.010 0.000 1.367 445 F CB -0.833 38.158 39.000 -0.016 0.000 1.111 445 F HN 0.227 nan 8.300 nan 0.000 0.590 446 N N 1.191 119.956 118.700 0.110 0.000 2.663 446 N HA -0.201 4.539 4.740 0.000 0.000 0.263 446 N C -1.413 174.125 175.510 0.046 0.000 1.109 446 N CA 0.266 53.347 53.050 0.051 0.000 0.701 446 N CB -1.250 37.271 38.487 0.056 0.000 0.879 446 N HN 0.282 nan 8.380 nan 0.000 0.550 447 L N 0.157 121.390 121.223 0.018 0.000 2.309 447 L HA 0.573 4.914 4.340 0.000 0.000 0.261 447 L C 0.508 177.353 176.870 -0.042 0.000 1.021 447 L CA -1.188 53.655 54.840 0.004 0.000 0.823 447 L CB 1.629 43.705 42.059 0.030 0.000 1.366 447 L HN 0.092 nan 8.230 nan 0.000 0.423 448 K N -0.339 120.043 120.400 -0.029 0.000 2.098 448 K HA 0.246 4.566 4.320 0.000 0.000 0.261 448 K C 0.810 177.392 176.600 -0.030 0.000 0.987 448 K CA -0.228 56.039 56.287 -0.033 0.000 0.916 448 K CB 1.617 34.105 32.500 -0.019 0.000 1.039 448 K HN 0.512 nan 8.250 nan 0.000 0.455 449 S N 0.972 116.655 115.700 -0.029 0.000 2.389 449 S HA -0.290 4.180 4.470 0.000 0.000 0.231 449 S C 1.795 176.388 174.600 -0.012 0.000 1.052 449 S CA 1.944 60.133 58.200 -0.018 0.000 1.053 449 S CB -0.115 63.080 63.200 -0.009 0.000 0.886 449 S HN 0.679 nan 8.310 nan 0.000 0.456 450 Q N 0.249 120.041 119.800 -0.013 0.000 2.046 450 Q HA -0.141 4.199 4.340 0.000 0.000 0.200 450 Q C 2.211 178.201 176.000 -0.016 0.000 0.975 450 Q CA 1.729 57.525 55.803 -0.013 0.000 0.836 450 Q CB -0.421 28.310 28.738 -0.012 0.000 0.896 450 Q HN 0.754 nan 8.270 nan 0.000 0.428 451 Q N -0.047 119.742 119.800 -0.019 0.000 2.046 451 Q HA -0.086 4.254 4.340 0.000 0.000 0.200 451 Q C 2.139 178.123 176.000 -0.026 0.000 0.975 451 Q CA 1.371 57.159 55.803 -0.025 0.000 0.836 451 Q CB -0.256 28.466 28.738 -0.026 0.000 0.896 451 Q HN 0.483 nan 8.270 nan 0.000 0.428 452 A N 1.555 124.367 122.820 -0.014 0.000 2.042 452 A HA -0.243 4.077 4.320 0.000 0.000 0.222 452 A C 1.981 179.563 177.584 -0.003 0.000 1.167 452 A CA 1.384 53.422 52.037 0.002 0.000 0.649 452 A CB -0.438 18.570 19.000 0.014 0.000 0.809 452 A HN 0.217 nan 8.150 nan 0.000 0.457 453 R N -0.793 119.701 120.500 -0.010 0.000 2.115 453 R HA -0.091 4.250 4.340 0.000 0.000 0.226 453 R C 2.227 178.514 176.300 -0.021 0.000 1.100 453 R CA 1.331 57.424 56.100 -0.012 0.000 0.980 453 R CB -0.385 29.908 30.300 -0.012 0.000 0.875 453 R HN 0.722 nan 8.270 nan 0.000 0.445 454 Q N 0.452 120.235 119.800 -0.028 0.000 2.079 454 Q HA -0.020 4.320 4.340 0.000 0.000 0.200 454 Q C 2.179 178.152 176.000 -0.044 0.000 0.974 454 Q CA 0.982 56.764 55.803 -0.036 0.000 0.840 454 Q CB 0.026 28.741 28.738 -0.039 0.000 0.898 454 Q HN 0.334 nan 8.270 nan 0.000 0.430 455 I N 0.615 121.153 120.570 -0.054 0.000 2.493 455 I HA -0.235 3.935 4.170 0.000 0.000 0.254 455 I C 1.595 177.689 176.117 -0.039 0.000 1.160 455 I CA 1.141 62.399 61.300 -0.070 0.000 1.445 455 I CB 0.047 37.975 38.000 -0.119 0.000 1.086 455 I HN 0.109 nan 8.210 nan 0.000 0.433 456 K N 0.046 120.434 120.400 -0.020 0.000 2.393 456 K HA 0.115 4.435 4.320 0.000 0.000 0.193 456 K C 0.857 177.445 176.600 -0.020 0.000 1.026 456 K CA 0.321 56.604 56.287 -0.007 0.000 1.064 456 K CB 0.340 32.845 32.500 0.008 0.000 0.833 456 K HN 0.277 nan 8.250 nan 0.000 0.521 457 N N -0.287 118.394 118.700 -0.033 0.000 2.075 457 N HA 0.038 4.778 4.740 0.000 0.000 0.226 457 N C 0.639 176.112 175.510 -0.063 0.000 1.343 457 N CA 0.052 53.074 53.050 -0.047 0.000 0.881 457 N CB 0.399 38.861 38.487 -0.042 0.000 1.100 457 N HN 0.006 nan 8.380 nan 0.000 0.495 458 N N 1.608 120.277 118.700 -0.052 0.000 2.149 458 N HA -0.096 4.645 4.740 0.000 0.000 0.188 458 N C 0.430 175.903 175.510 -0.062 0.000 1.019 458 N CA 1.109 54.128 53.050 -0.051 0.000 0.857 458 N CB -0.255 38.209 38.487 -0.037 0.000 0.997 458 N HN 0.223 nan 8.380 nan 0.000 0.426 459 N N 1.020 119.687 118.700 -0.055 0.000 2.527 459 N HA 0.156 4.896 4.740 0.000 0.000 0.236 459 N C -1.975 173.454 175.510 -0.135 0.000 0.999 459 N CA -1.947 51.075 53.050 -0.047 0.000 0.935 459 N CB 1.389 39.893 38.487 0.029 0.000 1.132 459 N HN 0.029 nan 8.380 nan 0.000 0.511 460 P HA 0.018 nan 4.420 nan 0.000 0.225 460 P C -0.079 176.991 177.300 -0.383 0.000 1.156 460 P CA 0.351 63.193 63.100 -0.430 0.000 0.787 460 P CB 0.102 31.440 31.700 -0.603 0.000 0.802 461 F N 1.291 121.241 119.950 0.001 0.000 2.459 461 F HA 0.248 4.775 4.527 0.000 0.000 0.346 461 F C 1.409 177.226 175.800 0.028 0.000 1.128 461 F CA -0.420 57.585 58.000 0.009 0.000 1.268 461 F CB 0.055 39.053 39.000 -0.003 0.000 1.161 461 F HN -0.299 nan 8.300 nan 0.000 0.583 462 K N 3.556 124.111 120.400 0.258 0.000 2.211 462 K HA 0.185 4.506 4.320 0.000 0.000 0.275 462 K C 0.532 177.294 176.600 0.269 0.000 1.024 462 K CA -0.428 55.979 56.287 0.200 0.000 0.887 462 K CB 0.215 32.806 32.500 0.151 0.000 1.084 462 K HN 0.622 nan 8.250 nan 0.000 0.463 463 F N 2.234 122.219 119.950 0.058 0.000 2.570 463 F HA -0.427 4.100 4.527 0.000 0.000 0.686 463 F C -0.366 175.491 175.800 0.094 0.000 0.486 463 F CA 1.587 59.610 58.000 0.039 0.000 0.694 463 F CB -0.934 38.053 39.000 -0.022 0.000 1.595 463 F HN 0.474 nan 8.300 nan 0.000 0.263 464 L N 1.067 122.373 121.223 0.138 0.000 2.326 464 L HA 0.543 4.883 4.340 0.000 0.000 0.278 464 L C -0.116 176.739 176.870 -0.025 0.000 1.092 464 L CA -0.267 54.591 54.840 0.030 0.000 0.810 464 L CB 1.003 43.119 42.059 0.095 0.000 1.153 464 L HN 0.158 nan 8.230 nan 0.000 0.439 465 V N 6.519 126.386 119.914 -0.079 0.000 2.531 465 V HA 0.627 4.748 4.120 0.000 0.000 0.301 465 V C -2.348 173.642 176.094 -0.173 0.000 1.034 465 V CA -2.003 60.237 62.300 -0.100 0.000 0.865 465 V CB 2.371 34.194 31.823 -0.001 0.000 0.995 465 V HN 0.642 nan 8.190 nan 0.000 0.424 466 P HA 0.303 nan 4.420 nan 0.000 0.271 466 P C -2.762 174.461 177.300 -0.129 0.000 1.244 466 P CA -0.993 61.965 63.100 -0.237 0.000 0.793 466 P CB -0.208 31.298 31.700 -0.324 0.000 0.984 467 P HA 0.064 nan 4.420 nan 0.000 0.268 467 P C 0.717 177.985 177.300 -0.054 0.000 1.205 467 P CA 0.163 63.219 63.100 -0.073 0.000 0.771 467 P CB 0.232 31.895 31.700 -0.063 0.000 0.858 468 Q N 1.476 121.248 119.800 -0.047 0.000 2.389 468 Q HA -0.229 4.111 4.340 0.000 0.000 0.213 468 Q C -0.364 175.622 176.000 -0.023 0.000 0.989 468 Q CA 0.952 56.735 55.803 -0.033 0.000 0.891 468 Q CB -0.431 28.284 28.738 -0.038 0.000 0.923 468 Q HN 0.477 nan 8.270 nan 0.000 0.455 469 E N -0.245 119.940 120.200 -0.026 0.000 3.439 469 E HA -0.146 4.205 4.350 0.000 0.000 0.149 469 E C -1.296 175.294 176.600 -0.018 0.000 1.846 469 E CA 0.442 56.830 56.400 -0.020 0.000 0.770 469 E CB -0.744 28.949 29.700 -0.011 0.000 1.082 469 E HN 0.188 nan 8.360 nan 0.000 0.357 470 S N 0.000 115.688 115.700 -0.021 0.000 2.498 470 S HA 0.000 4.470 4.470 0.000 0.000 0.327 470 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 470 S CB 0.000 63.186 63.200 -0.024 0.000 0.593 470 S HN 0.000 nan 8.310 nan 0.000 0.517