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 2ay8_1_A DATA FIRST_RESID 5 DATA SEQUENCE MLGNLKPQAP DKILALMGEF RADPRQGKID LGVGVYKDAT GHTPIMRAVH DATA SEQUENCE AAEQRMLETE XTTKTYAGLS GEPEFQKAMG ELILGDGXXX LKSETTATLA DATA SEQUENCE TVGGTGALRQ ALELARMANP DLXXRXXXVF VSDPTWPNHV SIMNFMGLXP DATA SEQUENCE VQTYRYFDAE TRGVDFEGMK ADLAAAKKGD MVLLHGCCHN PTGANLTLDQ DATA SEQUENCE WAEIASILEK TGALPLIDLA YQGFGDGXLE EDAAGTRLIA SRIPEVLIAA DATA SEQUENCE SCSKNFGIYR ERTGCLLALC ADAATRELAQ GAMAFLNRQT YSFPPFHGAK DATA SEQUENCE IVSTVLTTPE LRADWMAELE AVRSGMLRLR EQLAGELRDL SGSDRFGFVA DATA SEQUENCE EHRGMFSRLG ATPEQVKRIK EEFGIYMVGD SRINIAGLND NTIPILARAI DATA SEQUENCE IEVGV 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.304 176.300 0.007 0.000 1.140 5 M CA 0.000 55.304 55.300 0.006 0.000 0.988 5 M CB 0.000 32.604 32.600 0.007 0.000 1.302 6 L N 1.047 122.274 121.223 0.007 0.000 2.261 6 L HA -0.043 4.297 4.340 -0.000 0.000 0.216 6 L C 2.132 179.006 176.870 0.007 0.000 1.114 6 L CA 1.470 56.315 54.840 0.008 0.000 0.777 6 L CB -1.035 41.029 42.059 0.008 0.000 0.910 6 L HN 0.651 nan 8.230 nan 0.000 0.440 7 G N 0.170 108.974 108.800 0.006 0.000 2.470 7 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.220 7 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.220 7 G C 1.187 176.090 174.900 0.006 0.000 1.121 7 G CA 0.410 45.513 45.100 0.005 0.000 0.766 7 G HN 0.389 nan 8.290 nan 0.000 0.553 8 N N -0.186 118.519 118.700 0.007 0.000 2.521 8 N HA 0.071 4.811 4.740 -0.000 0.000 0.188 8 N C 0.277 175.793 175.510 0.010 0.000 1.146 8 N CA -0.144 52.911 53.050 0.008 0.000 0.893 8 N CB 0.004 38.496 38.487 0.008 0.000 0.975 8 N HN 0.153 nan 8.380 nan 0.000 0.451 9 L N 1.322 122.551 121.223 0.011 0.000 2.453 9 L HA 0.051 4.391 4.340 -0.000 0.000 0.272 9 L C 0.572 177.449 176.870 0.012 0.000 1.182 9 L CA 0.373 55.221 54.840 0.013 0.000 0.858 9 L CB 0.250 42.316 42.059 0.012 0.000 1.120 9 L HN -0.023 nan 8.230 nan 0.000 0.474 10 K N 4.669 125.078 120.400 0.015 0.000 2.218 10 K HA 0.326 4.646 4.320 -0.000 0.000 0.276 10 K C -2.123 174.483 176.600 0.010 0.000 1.022 10 K CA -1.540 54.755 56.287 0.013 0.000 0.946 10 K CB 0.375 32.885 32.500 0.016 0.000 1.000 10 K HN 0.394 nan 8.250 nan 0.000 0.468 11 P HA -0.002 nan 4.420 nan 0.000 0.265 11 P C -1.025 176.275 177.300 -0.000 0.000 1.222 11 P CA 0.035 63.136 63.100 0.002 0.000 0.767 11 P CB 0.550 32.250 31.700 0.001 0.000 0.801 12 Q N 2.049 121.846 119.800 -0.005 0.000 2.257 12 Q HA 0.497 4.837 4.340 -0.000 0.000 0.255 12 Q C 0.038 176.027 176.000 -0.019 0.000 0.920 12 Q CA -0.566 55.230 55.803 -0.012 0.000 0.927 12 Q CB 1.850 30.576 28.738 -0.019 0.000 1.229 12 Q HN 0.468 nan 8.270 nan 0.000 0.433 13 A N 4.640 127.446 122.820 -0.022 0.000 2.477 13 A HA 0.407 4.727 4.320 -0.000 0.000 0.246 13 A C -1.665 175.898 177.584 -0.035 0.000 1.078 13 A CA -0.729 51.293 52.037 -0.026 0.000 0.770 13 A CB -0.589 18.394 19.000 -0.028 0.000 1.011 13 A HN 0.485 nan 8.150 nan 0.000 0.494 14 P HA 0.099 nan 4.420 nan 0.000 0.273 14 P C 0.201 177.476 177.300 -0.043 0.000 1.258 14 P CA -0.075 63.006 63.100 -0.031 0.000 0.802 14 P CB 0.378 32.065 31.700 -0.020 0.000 1.040 15 D N -0.706 119.669 120.400 -0.042 0.000 2.348 15 D HA -0.128 4.512 4.640 -0.000 0.000 0.216 15 D C 0.870 177.140 176.300 -0.050 0.000 0.970 15 D CA 0.656 54.625 54.000 -0.052 0.000 0.889 15 D CB 0.041 40.816 40.800 -0.041 0.000 0.912 15 D HN 0.177 nan 8.370 nan 0.000 0.524 16 K N -1.127 119.251 120.400 -0.036 0.000 4.770 16 K HA -0.275 4.045 4.320 -0.000 0.000 0.417 16 K C 1.532 178.121 176.600 -0.017 0.000 0.474 16 K CA 1.583 57.854 56.287 -0.028 0.000 1.797 16 K CB -1.886 30.589 32.500 -0.042 0.000 1.001 16 K HN 0.306 nan 8.250 nan 0.000 0.567 17 I N 1.956 122.512 120.570 -0.023 0.000 2.194 17 I HA -0.318 3.852 4.170 -0.000 0.000 0.246 17 I C 2.475 178.590 176.117 -0.004 0.000 1.093 17 I CA 2.070 63.361 61.300 -0.014 0.000 1.355 17 I CB -0.536 37.456 38.000 -0.013 0.000 1.046 17 I HN 0.286 nan 8.210 nan 0.000 0.413 18 L N 0.376 121.597 121.223 -0.004 0.000 1.989 18 L HA -0.089 4.250 4.340 -0.000 0.000 0.211 18 L C 2.744 179.624 176.870 0.017 0.000 1.071 18 L CA 2.040 56.883 54.840 0.004 0.000 0.749 18 L CB -1.433 40.626 42.059 -0.000 0.000 0.890 18 L HN 0.062 nan 8.230 nan 0.000 0.431 19 A N 0.243 123.073 122.820 0.017 0.000 1.917 19 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 19 A C 2.226 179.844 177.584 0.056 0.000 1.182 19 A CA 2.360 54.416 52.037 0.031 0.000 0.633 19 A CB -1.038 17.976 19.000 0.024 0.000 0.819 19 A HN 0.466 nan 8.150 nan 0.000 0.448 20 L N -1.367 119.887 121.223 0.052 0.000 2.017 20 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 20 L C 2.753 179.673 176.870 0.083 0.000 1.073 20 L CA 2.037 56.926 54.840 0.082 0.000 0.745 20 L CB -0.578 41.509 42.059 0.048 0.000 0.894 20 L HN 0.363 nan 8.230 nan 0.000 0.432 21 M N -1.289 118.337 119.600 0.044 0.000 2.229 21 M HA -0.094 4.386 4.480 -0.000 0.000 0.264 21 M C 2.142 178.495 176.300 0.087 0.000 1.063 21 M CA 1.612 56.945 55.300 0.054 0.000 1.114 21 M CB -0.699 31.914 32.600 0.022 0.000 1.387 21 M HN 0.360 nan 8.290 nan 0.000 0.420 22 G N -0.526 108.312 108.800 0.063 0.000 2.394 22 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.215 22 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.215 22 G C 1.347 176.281 174.900 0.057 0.000 1.165 22 G CA 0.633 45.763 45.100 0.050 0.000 0.784 22 G HN 0.507 nan 8.290 nan 0.000 0.535 23 E N -0.466 119.791 120.200 0.095 0.000 2.051 23 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 23 E C 2.059 178.715 176.600 0.093 0.000 0.991 23 E CA 0.719 57.200 56.400 0.136 0.000 0.799 23 E CB -0.273 29.564 29.700 0.228 0.000 0.748 23 E HN 0.346 nan 8.360 nan 0.000 0.449 24 F N 1.323 121.165 119.950 -0.179 0.000 2.102 24 F HA -0.150 4.377 4.527 -0.000 0.000 0.298 24 F C 2.422 178.054 175.800 -0.280 0.000 1.105 24 F CA 1.549 59.223 58.000 -0.545 0.000 1.239 24 F CB -0.110 38.538 39.000 -0.587 0.000 0.991 24 F HN -0.075 nan 8.300 nan 0.000 0.474 25 R N 0.728 121.175 120.500 -0.089 0.000 2.096 25 R HA -0.060 4.280 4.340 -0.000 0.000 0.235 25 R C 2.315 178.521 176.300 -0.157 0.000 1.127 25 R CA 1.393 57.417 56.100 -0.127 0.000 0.968 25 R CB -1.215 29.083 30.300 -0.004 0.000 0.861 25 R HN 0.373 nan 8.270 nan 0.000 0.440 26 A N 0.292 123.054 122.820 -0.097 0.000 2.019 26 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 26 A C 0.589 178.119 177.584 -0.091 0.000 1.164 26 A CA 0.847 52.844 52.037 -0.065 0.000 0.644 26 A CB -0.547 18.444 19.000 -0.015 0.000 0.805 26 A HN 0.285 nan 8.150 nan 0.000 0.449 27 D N 0.489 120.799 120.400 -0.149 0.000 2.426 27 D HA 0.058 4.697 4.640 -0.000 0.000 0.261 27 D C -1.396 174.811 176.300 -0.156 0.000 1.245 27 D CA -1.401 52.519 54.000 -0.134 0.000 0.917 27 D CB 0.936 41.622 40.800 -0.190 0.000 1.123 27 D HN 0.228 nan 8.370 nan 0.000 0.508 28 P HA -0.014 nan 4.420 nan 0.000 0.245 28 P C 0.004 177.262 177.300 -0.069 0.000 1.212 28 P CA 0.041 63.096 63.100 -0.075 0.000 0.774 28 P CB 0.334 32.007 31.700 -0.045 0.000 0.999 29 R N 0.750 121.207 120.500 -0.071 0.000 2.370 29 R HA 0.075 4.415 4.340 -0.000 0.000 0.309 29 R C 1.323 177.590 176.300 -0.054 0.000 1.059 29 R CA -0.075 55.999 56.100 -0.044 0.000 0.981 29 R CB 0.390 30.687 30.300 -0.006 0.000 0.972 29 R HN 0.019 nan 8.270 nan 0.000 0.437 30 Q N 1.315 121.096 119.800 -0.031 0.000 2.135 30 Q HA -0.089 4.251 4.340 -0.000 0.000 0.204 30 Q C 1.643 177.641 176.000 -0.004 0.000 0.981 30 Q CA 1.776 57.565 55.803 -0.023 0.000 0.856 30 Q CB 0.148 28.879 28.738 -0.012 0.000 0.902 30 Q HN 0.859 nan 8.270 nan 0.000 0.425 31 G N 0.715 109.525 108.800 0.016 0.000 3.448 31 G HA2 0.091 4.050 3.960 -0.000 0.000 0.261 31 G HA3 0.091 4.050 3.960 -0.000 0.000 0.261 31 G C -0.451 174.499 174.900 0.084 0.000 1.173 31 G CA -0.526 44.602 45.100 0.046 0.000 0.835 31 G HN 0.272 nan 8.290 nan 0.000 0.534 32 K N 0.174 120.616 120.400 0.069 0.000 2.355 32 K HA 0.447 4.767 4.320 -0.000 0.000 0.270 32 K C -0.664 176.099 176.600 0.272 0.000 1.003 32 K CA -0.040 56.341 56.287 0.156 0.000 0.957 32 K CB 1.197 33.685 32.500 -0.020 0.000 0.939 32 K HN 0.028 nan 8.250 nan 0.000 0.482 33 I N 1.080 121.887 120.570 0.396 0.000 2.646 33 I HA 0.161 4.330 4.170 -0.000 0.000 0.299 33 I C -1.124 175.190 176.117 0.328 0.000 1.036 33 I CA -0.997 60.495 61.300 0.320 0.000 1.074 33 I CB 2.145 40.259 38.000 0.190 0.000 1.258 33 I HN 0.720 nan 8.210 nan 0.000 0.430 34 D N 5.358 125.764 120.400 0.009 0.000 2.454 34 D HA 0.339 4.978 4.640 -0.000 0.000 0.247 34 D C -0.304 175.909 176.300 -0.144 0.000 1.129 34 D CA -0.278 53.521 54.000 -0.335 0.000 0.877 34 D CB 1.352 41.505 40.800 -1.078 0.000 1.082 34 D HN 0.190 nan 8.370 nan 0.000 0.537 35 L N 3.227 124.435 121.223 -0.026 0.000 2.700 35 L HA 0.409 4.749 4.340 -0.000 0.000 0.234 35 L C 1.983 178.873 176.870 0.032 0.000 1.156 35 L CA 0.251 55.103 54.840 0.020 0.000 0.946 35 L CB 0.359 42.455 42.059 0.061 0.000 1.216 35 L HN 0.610 nan 8.230 nan 0.000 0.493 36 G N -0.721 108.066 108.800 -0.021 0.000 2.777 36 G HA2 0.083 4.043 3.960 -0.000 0.000 0.211 36 G HA3 0.083 4.043 3.960 -0.000 0.000 0.211 36 G C 0.677 175.581 174.900 0.006 0.000 1.149 36 G CA 0.469 45.565 45.100 -0.006 0.000 0.785 36 G HN 0.195 nan 8.290 nan 0.000 0.536 37 V N -1.121 118.783 119.914 -0.016 0.000 2.843 37 V HA 0.464 4.584 4.120 -0.000 0.000 0.305 37 V C 1.229 177.419 176.094 0.160 0.000 1.120 37 V CA 0.520 62.828 62.300 0.013 0.000 1.254 37 V CB 1.022 32.824 31.823 -0.034 0.000 0.901 37 V HN 0.087 nan 8.190 nan 0.000 0.503 38 G N 2.841 111.743 108.800 0.170 0.000 3.324 38 G HA2 0.476 4.436 3.960 -0.000 0.000 0.251 38 G HA3 0.476 4.436 3.960 -0.000 0.000 0.251 38 G C 0.182 175.266 174.900 0.306 0.000 1.072 38 G CA 0.518 45.846 45.100 0.380 0.000 0.787 38 G HN 1.402 nan 8.290 nan 0.000 0.537 39 V N -3.302 116.678 119.914 0.109 0.000 3.158 39 V HA 0.722 4.842 4.120 -0.000 0.000 0.315 39 V C -0.445 175.698 176.094 0.082 0.000 1.148 39 V CA -2.087 60.235 62.300 0.037 0.000 1.042 39 V CB 1.444 33.077 31.823 -0.316 0.000 1.101 39 V HN 0.104 nan 8.190 nan 0.000 0.448 40 Y N 1.241 121.602 120.300 0.101 0.000 2.359 40 Y HA 0.577 5.127 4.550 -0.000 0.000 0.330 40 Y C 0.160 176.116 175.900 0.093 0.000 1.143 40 Y CA 0.041 58.214 58.100 0.121 0.000 1.318 40 Y CB 0.749 39.367 38.460 0.263 0.000 1.234 40 Y HN 0.743 nan 8.280 nan 0.000 0.522 41 K N 5.481 125.383 120.400 -0.830 0.000 2.507 41 K HA 0.194 4.513 4.320 -0.000 0.000 0.251 41 K C -1.087 175.015 176.600 -0.830 0.000 0.943 41 K CA -0.989 54.952 56.287 -0.578 0.000 0.794 41 K CB 1.402 33.742 32.500 -0.265 0.000 1.188 41 K HN 0.809 nan 8.250 nan 0.000 0.428 42 D N 1.309 121.438 120.400 -0.452 0.000 2.356 42 D HA 0.082 4.722 4.640 -0.000 0.000 0.258 42 D C 1.123 177.334 176.300 -0.148 0.000 1.279 42 D CA -0.255 53.621 54.000 -0.206 0.000 1.016 42 D CB 0.271 41.105 40.800 0.056 0.000 1.107 42 D HN 0.388 nan 8.370 nan 0.000 0.544 43 A N -0.883 121.896 122.820 -0.068 0.000 1.978 43 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 43 A C 2.088 179.611 177.584 -0.102 0.000 1.170 43 A CA 2.652 54.650 52.037 -0.067 0.000 0.636 43 A CB -1.484 17.497 19.000 -0.033 0.000 0.810 43 A HN 0.758 nan 8.150 nan 0.000 0.448 44 T N -4.472 109.988 114.554 -0.157 0.000 3.100 44 T HA 0.382 4.732 4.350 -0.000 0.000 0.253 44 T C 1.226 175.750 174.700 -0.293 0.000 1.118 44 T CA 1.155 63.103 62.100 -0.253 0.000 1.058 44 T CB -0.102 68.525 68.868 -0.403 0.000 0.953 44 T HN 1.814 nan 8.240 nan 0.000 0.515 45 G N 0.669 109.350 108.800 -0.199 0.000 2.164 45 G HA2 -0.153 3.806 3.960 -0.000 0.000 0.212 45 G HA3 -0.153 3.806 3.960 -0.000 0.000 0.212 45 G C -0.245 174.685 174.900 0.050 0.000 1.031 45 G CA -0.065 44.977 45.100 -0.097 0.000 0.730 45 G HN 0.789 nan 8.290 nan 0.000 0.501 46 H N -0.875 118.165 119.070 -0.050 0.000 2.710 46 H HA 0.661 5.217 4.556 -0.000 0.000 0.361 46 H C -0.386 174.939 175.328 -0.005 0.000 1.175 46 H CA -0.549 55.490 56.048 -0.015 0.000 1.206 46 H CB 1.910 31.684 29.762 0.019 0.000 1.750 46 H HN 0.088 nan 8.280 nan 0.000 0.553 47 T N 4.124 118.777 114.554 0.166 0.000 3.253 47 T HA 0.168 4.518 4.350 -0.000 0.000 0.391 47 T C -2.133 172.698 174.700 0.218 0.000 1.527 47 T CA -1.184 61.029 62.100 0.188 0.000 1.268 47 T CB 0.198 69.117 68.868 0.084 0.000 1.126 47 T HN 0.426 nan 8.240 nan 0.000 0.620 48 P HA 0.323 nan 4.420 nan 0.000 0.271 48 P C -0.430 177.001 177.300 0.217 0.000 1.233 48 P CA -0.503 62.721 63.100 0.208 0.000 0.789 48 P CB 1.174 32.999 31.700 0.208 0.000 0.951 49 I N 1.632 122.307 120.570 0.176 0.000 2.325 49 I HA 0.160 4.330 4.170 -0.000 0.000 0.291 49 I C 1.280 177.501 176.117 0.173 0.000 1.019 49 I CA -0.636 60.777 61.300 0.189 0.000 1.302 49 I CB 0.489 38.604 38.000 0.192 0.000 1.401 49 I HN 0.212 nan 8.210 nan 0.000 0.485 50 M N 5.536 125.246 119.600 0.183 0.000 2.246 50 M HA 0.037 4.517 4.480 -0.000 0.000 0.327 50 M C 1.433 177.829 176.300 0.160 0.000 1.090 50 M CA 0.520 55.918 55.300 0.164 0.000 1.087 50 M CB 0.292 33.013 32.600 0.200 0.000 1.587 50 M HN 0.571 nan 8.290 nan 0.000 0.444 51 R N 1.722 122.296 120.500 0.125 0.000 2.080 51 R HA -0.162 4.178 4.340 -0.000 0.000 0.236 51 R C 2.214 178.602 176.300 0.147 0.000 1.137 51 R CA 1.807 57.975 56.100 0.112 0.000 0.943 51 R CB -0.723 29.621 30.300 0.073 0.000 0.846 51 R HN 0.881 nan 8.270 nan 0.000 0.431 52 A N 0.913 123.825 122.820 0.154 0.000 1.908 52 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 52 A C 2.436 180.097 177.584 0.127 0.000 1.181 52 A CA 1.546 53.672 52.037 0.149 0.000 0.627 52 A CB -0.589 18.532 19.000 0.202 0.000 0.818 52 A HN 0.134 nan 8.150 nan 0.000 0.445 53 V N -0.370 119.633 119.914 0.149 0.000 2.295 53 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 53 V C 2.538 178.694 176.094 0.104 0.000 1.049 53 V CA 2.118 64.484 62.300 0.109 0.000 1.024 53 V CB -0.954 30.953 31.823 0.141 0.000 0.648 53 V HN 0.795 nan 8.190 nan 0.000 0.447 54 H N 0.356 119.464 119.070 0.064 0.000 2.456 54 H HA -0.100 4.456 4.556 -0.000 0.000 0.296 54 H C 2.160 177.513 175.328 0.042 0.000 1.079 54 H CA 1.671 57.753 56.048 0.056 0.000 1.322 54 H CB 0.193 29.991 29.762 0.061 0.000 1.388 54 H HN 0.413 nan 8.280 nan 0.000 0.538 55 A N 0.562 123.473 122.820 0.151 0.000 1.970 55 A HA 0.086 4.406 4.320 -0.000 0.000 0.216 55 A C 2.657 180.250 177.584 0.014 0.000 1.170 55 A CA 1.115 53.208 52.037 0.093 0.000 0.645 55 A CB -0.673 18.387 19.000 0.099 0.000 0.816 55 A HN 0.496 nan 8.150 nan 0.000 0.447 56 A N -0.087 122.729 122.820 -0.007 0.000 1.929 56 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 56 A C 1.890 179.423 177.584 -0.085 0.000 1.176 56 A CA 1.465 53.470 52.037 -0.053 0.000 0.628 56 A CB -0.425 18.525 19.000 -0.083 0.000 0.816 56 A HN 0.591 nan 8.150 nan 0.000 0.444 57 E N -0.413 119.727 120.200 -0.100 0.000 2.150 57 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 57 E C 2.239 178.787 176.600 -0.087 0.000 0.985 57 E CA 1.187 57.532 56.400 -0.092 0.000 0.814 57 E CB -0.134 29.518 29.700 -0.079 0.000 0.752 57 E HN 0.729 nan 8.360 nan 0.000 0.466 58 Q N 0.217 119.944 119.800 -0.122 0.000 2.079 58 Q HA -0.094 4.246 4.340 -0.000 0.000 0.200 58 Q C 2.188 178.169 176.000 -0.031 0.000 0.974 58 Q CA 0.978 56.734 55.803 -0.079 0.000 0.840 58 Q CB 0.016 28.723 28.738 -0.052 0.000 0.898 58 Q HN 0.158 nan 8.270 nan 0.000 0.430 59 R N 0.073 120.557 120.500 -0.026 0.000 2.081 59 R HA -0.069 4.271 4.340 -0.000 0.000 0.235 59 R C 2.261 178.555 176.300 -0.011 0.000 1.131 59 R CA 1.372 57.464 56.100 -0.013 0.000 0.960 59 R CB -0.248 30.045 30.300 -0.013 0.000 0.856 59 R HN 0.298 nan 8.270 nan 0.000 0.436 60 M N 0.353 119.941 119.600 -0.020 0.000 2.117 60 M HA -0.168 4.312 4.480 -0.000 0.000 0.262 60 M C 2.226 178.540 176.300 0.023 0.000 1.065 60 M CA 1.306 56.607 55.300 0.002 0.000 1.114 60 M CB -0.340 32.250 32.600 -0.017 0.000 1.361 60 M HN 0.099 nan 8.290 nan 0.000 0.408 61 L N 0.586 121.819 121.223 0.015 0.000 2.187 61 L HA -0.169 4.171 4.340 -0.000 0.000 0.213 61 L C 1.827 178.700 176.870 0.005 0.000 1.100 61 L CA 1.908 56.756 54.840 0.014 0.000 0.765 61 L CB -0.364 41.696 42.059 0.001 0.000 0.904 61 L HN 0.278 nan 8.230 nan 0.000 0.437 62 E N -1.928 118.273 120.200 0.003 0.000 2.400 62 E HA -0.042 4.308 4.350 -0.000 0.000 0.195 62 E C 1.725 178.326 176.600 0.002 0.000 1.012 62 E CA 0.985 57.386 56.400 0.001 0.000 0.875 62 E CB 0.154 29.855 29.700 0.002 0.000 0.859 62 E HN 0.682 nan 8.360 nan 0.000 0.498 63 T N -1.908 112.649 114.554 0.005 0.000 3.042 63 T HA 0.062 4.412 4.350 -0.000 0.000 0.245 63 T C 1.041 175.745 174.700 0.006 0.000 1.029 63 T CA -0.219 61.885 62.100 0.006 0.000 1.120 63 T CB 0.167 69.041 68.868 0.010 0.000 0.917 63 T HN -0.193 nan 8.240 nan 0.000 0.467 67 T N 0.209 114.703 114.554 -0.100 0.000 2.787 67 T HA 0.646 4.996 4.350 -0.000 0.000 0.297 67 T C -1.498 173.079 174.700 -0.205 0.000 1.221 67 T CA -0.597 61.421 62.100 -0.137 0.000 1.006 67 T CB 2.145 70.933 68.868 -0.133 0.000 1.328 67 T HN 0.114 nan 8.240 nan 0.000 0.509 68 K N 1.276 121.531 120.400 -0.242 0.000 2.644 68 K HA 0.232 4.552 4.320 -0.000 0.000 0.198 68 K C -0.007 176.361 176.600 -0.386 0.000 1.113 68 K CA -0.279 55.811 56.287 -0.328 0.000 1.073 68 K CB 0.801 33.144 32.500 -0.260 0.000 0.811 68 K HN 0.679 nan 8.250 nan 0.000 0.508 69 T N 0.768 115.118 114.554 -0.341 0.000 2.724 69 T HA -0.013 4.337 4.350 -0.000 0.000 0.324 69 T C 0.358 174.802 174.700 -0.426 0.000 1.071 69 T CA 0.183 62.057 62.100 -0.378 0.000 1.061 69 T CB 0.224 68.960 68.868 -0.222 0.000 0.990 69 T HN -0.017 nan 8.240 nan 0.000 0.543 70 Y N 0.600 120.684 120.300 -0.360 0.000 2.702 70 Y HA 0.361 4.911 4.550 -0.000 0.000 0.336 70 Y C 0.876 176.550 175.900 -0.376 0.000 1.235 70 Y CA 0.011 57.754 58.100 -0.596 0.000 1.492 70 Y CB -0.205 37.755 38.460 -0.834 0.000 1.308 70 Y HN 0.848 nan 8.280 nan 0.000 0.589 71 A N 2.041 124.771 122.820 -0.150 0.000 3.540 71 A HA 0.773 5.093 4.320 -0.000 0.000 0.180 71 A C 0.476 178.191 177.584 0.218 0.000 1.231 71 A CA -0.391 51.661 52.037 0.025 0.000 0.873 71 A CB -0.436 18.577 19.000 0.022 0.000 1.548 71 A HN 0.855 nan 8.150 nan 0.000 0.570 72 G N -0.744 108.195 108.800 0.232 0.000 2.340 72 G HA2 0.353 4.313 3.960 -0.000 0.000 0.245 72 G HA3 0.353 4.313 3.960 -0.000 0.000 0.245 72 G C 0.560 175.665 174.900 0.342 0.000 1.294 72 G CA 0.100 45.354 45.100 0.256 0.000 0.896 72 G HN 0.782 nan 8.290 nan 0.000 0.522 73 L N 2.567 123.953 121.223 0.272 0.000 2.083 73 L HA -0.055 4.285 4.340 -0.000 0.000 0.209 73 L C 2.609 179.538 176.870 0.099 0.000 1.083 73 L CA 2.479 57.379 54.840 0.100 0.000 0.752 73 L CB 0.007 42.008 42.059 -0.098 0.000 0.899 73 L HN 0.607 nan 8.230 nan 0.000 0.433 74 S N -1.708 114.060 115.700 0.114 0.000 2.575 74 S HA 0.626 5.096 4.470 -0.000 0.000 0.237 74 S C 0.597 175.286 174.600 0.149 0.000 0.975 74 S CA -0.056 58.212 58.200 0.114 0.000 0.960 74 S CB -0.061 63.188 63.200 0.083 0.000 0.822 74 S HN 0.706 nan 8.310 nan 0.000 0.472 75 G N 0.823 109.728 108.800 0.174 0.000 2.408 75 G HA2 0.116 4.076 3.960 -0.000 0.000 0.682 75 G HA3 0.116 4.076 3.960 -0.000 0.000 0.682 75 G C -1.747 173.259 174.900 0.176 0.000 1.303 75 G CA -1.031 44.178 45.100 0.182 0.000 0.966 75 G HN 0.171 nan 8.290 nan 0.000 0.560 76 E N 0.506 120.811 120.200 0.174 0.000 2.231 76 E HA 0.438 4.788 4.350 -0.000 0.000 0.277 76 E C -1.589 175.097 176.600 0.143 0.000 0.999 76 E CA -1.895 54.598 56.400 0.155 0.000 0.827 76 E CB 1.535 31.321 29.700 0.143 0.000 1.101 76 E HN 0.127 nan 8.360 nan 0.000 0.393 77 P HA -0.231 nan 4.420 nan 0.000 0.216 77 P C 1.241 178.575 177.300 0.057 0.000 1.154 77 P CA 1.476 64.618 63.100 0.070 0.000 0.865 77 P CB 0.405 32.138 31.700 0.055 0.000 0.789 78 E N -1.727 118.512 120.200 0.064 0.000 2.085 78 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 78 E C 1.793 178.424 176.600 0.052 0.000 0.994 78 E CA 0.967 57.393 56.400 0.043 0.000 0.801 78 E CB -0.493 29.228 29.700 0.036 0.000 0.743 78 E HN 0.136 nan 8.360 nan 0.000 0.453 79 F N 1.422 121.324 119.950 -0.080 0.000 2.128 79 F HA -0.088 4.439 4.527 -0.000 0.000 0.295 79 F C 2.222 177.973 175.800 -0.081 0.000 1.100 79 F CA 1.575 59.506 58.000 -0.115 0.000 1.260 79 F CB -0.271 38.644 39.000 -0.143 0.000 1.009 79 F HN 0.003 nan 8.300 nan 0.000 0.476 80 Q N 0.002 119.751 119.800 -0.085 0.000 2.061 80 Q HA -0.260 4.080 4.340 -0.000 0.000 0.204 80 Q C 2.155 178.047 176.000 -0.181 0.000 0.984 80 Q CA 1.994 57.698 55.803 -0.165 0.000 0.846 80 Q CB -0.320 28.409 28.738 -0.015 0.000 0.902 80 Q HN 0.183 nan 8.270 nan 0.000 0.421 81 K N 1.054 121.391 120.400 -0.105 0.000 2.002 81 K HA -0.100 4.220 4.320 -0.000 0.000 0.209 81 K C 1.904 178.434 176.600 -0.116 0.000 1.048 81 K CA 1.601 57.838 56.287 -0.084 0.000 0.930 81 K CB -0.663 31.812 32.500 -0.041 0.000 0.714 81 K HN 0.172 nan 8.250 nan 0.000 0.438 82 A N 0.548 123.285 122.820 -0.138 0.000 1.940 82 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 82 A C 2.165 179.630 177.584 -0.198 0.000 1.176 82 A CA 1.904 53.856 52.037 -0.140 0.000 0.631 82 A CB -0.504 18.422 19.000 -0.124 0.000 0.814 82 A HN 0.329 nan 8.150 nan 0.000 0.446 83 M N -0.681 118.703 119.600 -0.361 0.000 2.099 83 M HA -0.080 4.400 4.480 -0.000 0.000 0.262 83 M C 2.362 178.544 176.300 -0.197 0.000 1.067 83 M CA 1.536 56.616 55.300 -0.367 0.000 1.124 83 M CB -1.908 30.301 32.600 -0.651 0.000 1.353 83 M HN 0.470 nan 8.290 nan 0.000 0.410 84 G N -0.085 108.611 108.800 -0.173 0.000 2.422 84 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 84 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 84 G C 1.503 176.362 174.900 -0.069 0.000 1.146 84 G CA 0.729 45.767 45.100 -0.102 0.000 0.769 84 G HN 0.542 nan 8.290 nan 0.000 0.547 85 E N -0.192 119.968 120.200 -0.067 0.000 2.072 85 E HA 0.024 4.374 4.350 -0.000 0.000 0.190 85 E C 2.366 178.955 176.600 -0.018 0.000 0.982 85 E CA 0.174 56.552 56.400 -0.037 0.000 0.803 85 E CB -0.200 29.482 29.700 -0.031 0.000 0.755 85 E HN 0.269 nan 8.360 nan 0.000 0.453 86 L N 1.221 122.434 121.223 -0.016 0.000 2.131 86 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 86 L C 1.936 178.822 176.870 0.027 0.000 1.092 86 L CA 1.541 56.401 54.840 0.033 0.000 0.759 86 L CB -0.237 41.859 42.059 0.062 0.000 0.903 86 L HN 0.176 nan 8.230 nan 0.000 0.435 87 I N -0.824 119.741 120.570 -0.007 0.000 2.364 87 I HA -0.231 3.939 4.170 -0.000 0.000 0.241 87 I C 2.159 178.261 176.117 -0.024 0.000 1.082 87 I CA 0.674 61.967 61.300 -0.011 0.000 1.401 87 I CB -0.064 37.921 38.000 -0.026 0.000 1.126 87 I HN 0.101 nan 8.210 nan 0.000 0.429 88 L N 0.327 121.531 121.223 -0.032 0.000 2.509 88 L HA 0.264 4.604 4.340 -0.000 0.000 0.222 88 L C 1.424 178.277 176.870 -0.027 0.000 1.123 88 L CA 0.260 55.079 54.840 -0.034 0.000 0.856 88 L CB -0.820 41.218 42.059 -0.035 0.000 0.985 88 L HN 0.482 nan 8.230 nan 0.000 0.456 89 G N 0.916 109.704 108.800 -0.020 0.000 2.574 89 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.282 89 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.282 89 G C 0.437 175.327 174.900 -0.016 0.000 1.257 89 G CA 0.321 45.412 45.100 -0.015 0.000 0.956 89 G HN 0.248 nan 8.290 nan 0.000 0.560 90 D N 1.539 121.931 120.400 -0.013 0.000 2.265 90 D HA 0.022 4.662 4.640 -0.000 0.000 0.208 90 D C 1.867 178.159 176.300 -0.014 0.000 0.977 90 D CA 1.524 55.517 54.000 -0.012 0.000 0.871 90 D CB -0.719 40.075 40.800 -0.010 0.000 0.925 90 D HN 0.728 nan 8.370 nan 0.000 0.485 96 K N 3.443 123.834 120.400 -0.015 0.000 2.180 96 K HA 0.369 4.689 4.320 -0.000 0.000 0.250 96 K C 1.133 177.727 176.600 -0.010 0.000 1.135 96 K CA -0.061 56.219 56.287 -0.011 0.000 1.037 96 K CB 0.888 33.383 32.500 -0.009 0.000 1.624 96 K HN 0.676 nan 8.250 nan 0.000 0.382 97 S N 1.388 117.082 115.700 -0.010 0.000 2.380 97 S HA -0.269 4.201 4.470 -0.000 0.000 0.229 97 S C 1.847 176.444 174.600 -0.005 0.000 1.043 97 S CA 2.010 60.205 58.200 -0.009 0.000 1.038 97 S CB -0.060 63.136 63.200 -0.008 0.000 0.872 97 S HN 0.747 nan 8.310 nan 0.000 0.456 98 E N 1.572 121.770 120.200 -0.003 0.000 2.171 98 E HA -0.185 4.165 4.350 -0.000 0.000 0.197 98 E C 1.415 178.014 176.600 -0.001 0.000 0.997 98 E CA 1.845 58.244 56.400 -0.001 0.000 0.810 98 E CB -0.312 29.387 29.700 -0.001 0.000 0.738 98 E HN 0.643 nan 8.360 nan 0.000 0.467 99 T N -2.880 111.673 114.554 -0.002 0.000 3.182 99 T HA 0.258 4.608 4.350 -0.000 0.000 0.277 99 T C -0.022 174.678 174.700 -0.001 0.000 1.013 99 T CA -0.354 61.745 62.100 -0.001 0.000 0.900 99 T CB 0.472 69.339 68.868 -0.001 0.000 1.098 99 T HN -0.084 nan 8.240 nan 0.000 0.543 100 T N 2.723 117.276 114.554 -0.003 0.000 2.771 100 T HA 0.736 5.085 4.350 -0.000 0.000 0.281 100 T C -0.188 174.512 174.700 0.000 0.000 0.982 100 T CA -0.545 61.552 62.100 -0.004 0.000 0.978 100 T CB 1.394 70.255 68.868 -0.012 0.000 0.930 100 T HN 0.479 nan 8.240 nan 0.000 0.447 101 A N 3.225 126.048 122.820 0.005 0.000 2.305 101 A HA 0.786 5.106 4.320 -0.000 0.000 0.322 101 A C 0.155 177.747 177.584 0.013 0.000 1.187 101 A CA -0.612 51.432 52.037 0.012 0.000 0.825 101 A CB 0.690 19.701 19.000 0.017 0.000 1.164 101 A HN 0.725 nan 8.150 nan 0.000 0.498 102 T N 1.631 116.197 114.554 0.019 0.000 2.893 102 T HA 0.622 4.972 4.350 -0.000 0.000 0.291 102 T C -1.262 173.469 174.700 0.051 0.000 1.028 102 T CA -0.302 61.810 62.100 0.021 0.000 0.995 102 T CB 1.376 70.242 68.868 -0.003 0.000 1.051 102 T HN 0.666 nan 8.240 nan 0.000 0.470 103 L N 2.335 123.599 121.223 0.068 0.000 2.476 103 L HA 0.778 5.118 4.340 -0.000 0.000 0.269 103 L C -0.578 176.381 176.870 0.148 0.000 0.965 103 L CA -0.530 54.371 54.840 0.102 0.000 0.845 103 L CB 1.342 43.455 42.059 0.089 0.000 1.259 103 L HN 0.838 nan 8.230 nan 0.000 0.403 104 A N 2.997 125.931 122.820 0.189 0.000 2.409 104 A HA 0.652 4.972 4.320 -0.000 0.000 0.267 104 A C 0.251 177.937 177.584 0.171 0.000 1.127 104 A CA 0.457 52.629 52.037 0.226 0.000 0.795 104 A CB -0.135 18.970 19.000 0.176 0.000 1.061 104 A HN 0.813 nan 8.150 nan 0.000 0.502 105 T N -1.412 113.229 114.554 0.147 0.000 2.883 105 T HA 0.565 4.915 4.350 -0.000 0.000 0.284 105 T C -0.427 174.298 174.700 0.040 0.000 1.041 105 T CA -0.697 61.486 62.100 0.138 0.000 1.007 105 T CB 1.106 70.060 68.868 0.143 0.000 1.220 105 T HN 0.500 nan 8.240 nan 0.000 0.552 106 V N 2.027 121.949 119.914 0.014 0.000 2.222 106 V HA 0.588 4.708 4.120 -0.000 0.000 0.253 106 V C 1.271 177.368 176.094 0.006 0.000 1.210 106 V CA 0.524 62.785 62.300 -0.066 0.000 1.079 106 V CB -0.950 30.775 31.823 -0.163 0.000 1.265 106 V HN 1.490 nan 8.190 nan 0.000 0.494 107 G N 3.937 112.741 108.800 0.007 0.000 2.860 107 G HA2 -0.028 3.931 3.960 -0.000 0.000 0.553 107 G HA3 -0.028 3.931 3.960 -0.000 0.000 0.553 107 G C 0.837 175.768 174.900 0.052 0.000 1.439 107 G CA -0.214 44.902 45.100 0.027 0.000 0.879 107 G HN 1.001 nan 8.290 nan 0.000 0.545 108 G N -1.288 107.533 108.800 0.035 0.000 2.432 108 G HA2 0.036 3.995 3.960 -0.000 0.000 0.219 108 G HA3 0.036 3.995 3.960 -0.000 0.000 0.219 108 G C 1.858 176.814 174.900 0.093 0.000 1.135 108 G CA 2.344 47.463 45.100 0.032 0.000 0.767 108 G HN 1.288 nan 8.290 nan 0.000 0.550 109 T N 0.966 115.605 114.554 0.142 0.000 2.746 109 T HA -0.041 4.309 4.350 -0.000 0.000 0.267 109 T C 2.505 177.303 174.700 0.163 0.000 1.039 109 T CA 1.347 63.576 62.100 0.216 0.000 1.142 109 T CB -0.495 68.518 68.868 0.242 0.000 0.866 109 T HN 0.344 nan 8.240 nan 0.000 0.444 110 G N 1.168 110.047 108.800 0.133 0.000 2.418 110 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.217 110 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.217 110 G C 1.837 176.823 174.900 0.144 0.000 1.158 110 G CA 0.863 46.051 45.100 0.146 0.000 0.771 110 G HN 0.582 nan 8.290 nan 0.000 0.545 111 A N 0.588 123.481 122.820 0.123 0.000 1.902 111 A HA 0.073 4.393 4.320 -0.000 0.000 0.217 111 A C 2.446 180.095 177.584 0.108 0.000 1.181 111 A CA 1.320 53.421 52.037 0.108 0.000 0.623 111 A CB -0.390 18.661 19.000 0.086 0.000 0.818 111 A HN 0.363 nan 8.150 nan 0.000 0.443 112 L N -1.231 120.069 121.223 0.129 0.000 2.017 112 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 112 L C 2.763 179.713 176.870 0.134 0.000 1.073 112 L CA 1.758 56.684 54.840 0.142 0.000 0.745 112 L CB -0.501 41.688 42.059 0.216 0.000 0.894 112 L HN 0.392 nan 8.230 nan 0.000 0.432 113 R N 0.204 120.789 120.500 0.142 0.000 2.083 113 R HA -0.182 4.158 4.340 -0.000 0.000 0.237 113 R C 2.323 178.688 176.300 0.109 0.000 1.137 113 R CA 1.608 57.788 56.100 0.133 0.000 0.951 113 R CB -0.467 29.917 30.300 0.140 0.000 0.851 113 R HN 0.307 nan 8.270 nan 0.000 0.434 114 Q N -0.006 119.856 119.800 0.103 0.000 2.084 114 Q HA -0.059 4.281 4.340 -0.000 0.000 0.202 114 Q C 2.145 178.189 176.000 0.073 0.000 0.978 114 Q CA 1.795 57.645 55.803 0.079 0.000 0.844 114 Q CB -0.633 28.154 28.738 0.082 0.000 0.898 114 Q HN 0.474 nan 8.270 nan 0.000 0.426 115 A N 0.977 123.844 122.820 0.077 0.000 1.883 115 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 115 A C 2.132 179.755 177.584 0.065 0.000 1.186 115 A CA 1.375 53.453 52.037 0.067 0.000 0.624 115 A CB -0.581 18.459 19.000 0.068 0.000 0.822 115 A HN 0.260 nan 8.150 nan 0.000 0.444 116 L N 0.044 121.311 121.223 0.073 0.000 2.046 116 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 116 L C 2.483 179.388 176.870 0.059 0.000 1.077 116 L CA 1.816 56.697 54.840 0.068 0.000 0.747 116 L CB -1.048 41.060 42.059 0.081 0.000 0.896 116 L HN 0.405 nan 8.230 nan 0.000 0.432 117 E N -0.862 119.375 120.200 0.061 0.000 2.110 117 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 117 E C 2.202 178.833 176.600 0.051 0.000 0.988 117 E CA 0.841 57.272 56.400 0.052 0.000 0.804 117 E CB -0.278 29.453 29.700 0.051 0.000 0.745 117 E HN 0.288 nan 8.360 nan 0.000 0.458 118 L N 1.000 122.256 121.223 0.054 0.000 1.988 118 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 118 L C 2.292 179.187 176.870 0.041 0.000 1.071 118 L CA 2.078 56.948 54.840 0.050 0.000 0.744 118 L CB -0.871 41.217 42.059 0.050 0.000 0.893 118 L HN 0.029 nan 8.230 nan 0.000 0.433 119 A N -0.301 122.545 122.820 0.043 0.000 1.892 119 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 119 A C 2.565 180.171 177.584 0.035 0.000 1.188 119 A CA 2.112 54.173 52.037 0.041 0.000 0.631 119 A CB -0.803 18.225 19.000 0.048 0.000 0.822 119 A HN 0.514 nan 8.150 nan 0.000 0.447 120 R N -1.022 119.499 120.500 0.035 0.000 2.120 120 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 120 R C 2.172 178.485 176.300 0.022 0.000 1.123 120 R CA 1.705 57.821 56.100 0.027 0.000 0.975 120 R CB -0.313 30.001 30.300 0.024 0.000 0.866 120 R HN 0.622 nan 8.270 nan 0.000 0.446 121 M N -0.204 119.412 119.600 0.026 0.000 2.175 121 M HA -0.103 4.376 4.480 -0.000 0.000 0.264 121 M C 1.977 178.283 176.300 0.011 0.000 1.063 121 M CA 1.974 57.286 55.300 0.021 0.000 1.119 121 M CB 0.031 32.650 32.600 0.032 0.000 1.377 121 M HN 0.279 nan 8.290 nan 0.000 0.415 122 A N -0.187 122.641 122.820 0.014 0.000 1.975 122 A HA 0.001 4.321 4.320 -0.000 0.000 0.215 122 A C 0.773 178.364 177.584 0.012 0.000 1.170 122 A CA 1.092 53.135 52.037 0.010 0.000 0.656 122 A CB -0.172 18.836 19.000 0.014 0.000 0.821 122 A HN 0.574 nan 8.150 nan 0.000 0.449 123 N N -1.229 117.482 118.700 0.017 0.000 2.607 123 N HA 0.342 5.082 4.740 -0.000 0.000 0.271 123 N C -2.735 172.786 175.510 0.019 0.000 1.142 123 N CA -1.826 51.235 53.050 0.019 0.000 0.810 123 N CB 1.472 39.974 38.487 0.026 0.000 1.306 123 N HN -0.221 nan 8.380 nan 0.000 0.536 124 P HA -0.058 nan 4.420 nan 0.000 0.218 124 P C -0.294 177.013 177.300 0.011 0.000 1.148 124 P CA 1.180 64.285 63.100 0.009 0.000 0.822 124 P CB 0.242 31.945 31.700 0.004 0.000 0.784 125 D N -0.617 119.792 120.400 0.015 0.000 2.519 125 D HA 0.071 4.711 4.640 -0.000 0.000 0.238 125 D C 0.807 177.124 176.300 0.030 0.000 1.192 125 D CA -0.109 53.902 54.000 0.019 0.000 0.835 125 D CB -0.142 40.670 40.800 0.019 0.000 0.975 125 D HN 0.171 nan 8.370 nan 0.000 0.490 134 F N 3.709 123.732 119.950 0.123 0.000 2.411 134 F HA 0.766 5.293 4.527 -0.000 0.000 0.352 134 F C 0.292 176.236 175.800 0.240 0.000 1.123 134 F CA -0.640 57.483 58.000 0.205 0.000 1.044 134 F CB 2.004 41.166 39.000 0.269 0.000 1.135 134 F HN 0.473 nan 8.300 nan 0.000 0.461 135 V N 0.517 120.544 119.914 0.188 0.000 2.919 135 V HA 0.780 4.900 4.120 -0.000 0.000 0.316 135 V C -0.010 175.760 176.094 -0.540 0.000 1.077 135 V CA -0.998 61.292 62.300 -0.016 0.000 0.977 135 V CB 1.356 33.180 31.823 0.002 0.000 1.039 135 V HN 0.715 nan 8.190 nan 0.000 0.441 136 S N 1.009 116.289 115.700 -0.700 0.000 2.608 136 S HA 0.403 4.873 4.470 -0.000 0.000 0.261 136 S C -0.357 174.033 174.600 -0.349 0.000 1.314 136 S CA -0.109 57.494 58.200 -0.995 0.000 0.992 136 S CB 0.932 63.787 63.200 -0.576 0.000 0.935 136 S HN 1.064 nan 8.310 nan 0.000 0.564 137 D N 1.522 121.821 120.400 -0.169 0.000 2.454 137 D HA 0.528 5.168 4.640 -0.000 0.000 0.247 137 D C -2.332 174.050 176.300 0.137 0.000 1.129 137 D CA -1.790 52.216 54.000 0.010 0.000 0.877 137 D CB 1.402 42.229 40.800 0.045 0.000 1.082 137 D HN 0.340 nan 8.370 nan 0.000 0.537 138 P HA 0.413 nan 4.420 nan 0.000 0.314 138 P C -0.608 176.748 177.300 0.094 0.000 1.306 138 P CA -0.448 62.687 63.100 0.057 0.000 0.782 138 P CB 2.011 33.721 31.700 0.017 0.000 1.337 139 T N -2.354 112.257 114.554 0.094 0.000 2.731 139 T HA 0.338 4.688 4.350 -0.000 0.000 0.300 139 T C -1.872 172.933 174.700 0.175 0.000 1.283 139 T CA -0.430 61.780 62.100 0.184 0.000 1.005 139 T CB 0.157 69.251 68.868 0.376 0.000 1.420 139 T HN 0.308 nan 8.240 nan 0.000 0.503 140 W N 3.542 124.808 121.300 -0.056 0.000 2.397 140 W HA 0.316 4.976 4.660 -0.000 0.000 0.327 140 W C -2.072 174.319 176.519 -0.213 0.000 1.421 140 W CA -1.587 55.605 57.345 -0.255 0.000 1.288 140 W CB 0.398 29.531 29.460 -0.546 0.000 1.312 140 W HN 0.567 nan 8.180 nan 0.000 0.559 141 P HA -0.271 nan 4.420 nan 0.000 0.217 141 P C 1.014 178.079 177.300 -0.391 0.000 1.148 141 P CA 2.198 65.127 63.100 -0.285 0.000 0.834 141 P CB 0.325 31.854 31.700 -0.286 0.000 0.783 142 N N -1.925 116.277 118.700 -0.830 0.000 2.272 142 N HA -0.168 4.571 4.740 -0.000 0.000 0.185 142 N C 1.514 176.880 175.510 -0.239 0.000 1.014 142 N CA 1.013 53.618 53.050 -0.742 0.000 0.870 142 N CB -0.791 36.786 38.487 -1.518 0.000 0.975 142 N HN 0.438 nan 8.380 nan 0.000 0.433 143 H N -0.592 118.436 119.070 -0.070 0.000 2.267 143 H HA -0.071 4.485 4.556 -0.000 0.000 0.297 143 H C 1.858 177.199 175.328 0.023 0.000 1.080 143 H CA 1.415 57.507 56.048 0.074 0.000 1.278 143 H CB -0.045 29.800 29.762 0.139 0.000 1.365 143 H HN -0.025 nan 8.280 nan 0.000 0.489 144 V N 0.333 120.331 119.914 0.141 0.000 2.343 144 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 144 V C 2.354 178.469 176.094 0.036 0.000 1.051 144 V CA 1.883 64.222 62.300 0.065 0.000 1.036 144 V CB -0.482 31.358 31.823 0.029 0.000 0.654 144 V HN 0.402 nan 8.190 nan 0.000 0.451 145 S N 0.252 115.944 115.700 -0.014 0.000 2.359 145 S HA -0.205 4.265 4.470 -0.000 0.000 0.222 145 S C 1.893 176.525 174.600 0.053 0.000 1.038 145 S CA 2.072 60.259 58.200 -0.022 0.000 1.051 145 S CB -0.434 62.697 63.200 -0.115 0.000 0.944 145 S HN 0.514 nan 8.310 nan 0.000 0.433 146 I N 1.264 121.869 120.570 0.058 0.000 2.163 146 I HA -0.256 3.914 4.170 -0.000 0.000 0.243 146 I C 2.495 178.728 176.117 0.195 0.000 1.085 146 I CA 1.400 62.789 61.300 0.148 0.000 1.347 146 I CB -0.422 37.658 38.000 0.134 0.000 1.044 146 I HN 0.289 nan 8.210 nan 0.000 0.408 147 M N 0.185 119.861 119.600 0.128 0.000 2.117 147 M HA -0.208 4.272 4.480 -0.000 0.000 0.262 147 M C 2.028 178.371 176.300 0.073 0.000 1.065 147 M CA 1.707 57.062 55.300 0.091 0.000 1.114 147 M CB -0.569 32.071 32.600 0.066 0.000 1.361 147 M HN 0.254 nan 8.290 nan 0.000 0.408 148 N N 0.326 119.074 118.700 0.081 0.000 2.120 148 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 148 N C 1.521 177.084 175.510 0.089 0.000 1.024 148 N CA 1.246 54.334 53.050 0.064 0.000 0.852 148 N CB -0.543 37.979 38.487 0.059 0.000 1.003 148 N HN 0.299 nan 8.380 nan 0.000 0.424 149 F N 1.266 121.212 119.950 -0.007 0.000 2.202 149 F HA -0.019 4.508 4.527 -0.000 0.000 0.301 149 F C 2.002 177.802 175.800 0.001 0.000 1.082 149 F CA 1.172 59.169 58.000 -0.004 0.000 1.313 149 F CB -0.167 38.829 39.000 -0.005 0.000 1.024 149 F HN -0.030 nan 8.300 nan 0.000 0.495 150 M N -0.418 119.115 119.600 -0.111 0.000 2.558 150 M HA 0.194 4.674 4.480 -0.000 0.000 0.255 150 M C 1.492 177.706 176.300 -0.143 0.000 1.113 150 M CA 0.898 56.081 55.300 -0.196 0.000 1.097 150 M CB -0.283 32.298 32.600 -0.031 0.000 1.426 150 M HN 0.317 nan 8.290 nan 0.000 0.488 151 G N 1.860 110.605 108.800 -0.091 0.000 2.176 151 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.252 151 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.252 151 G C -0.013 174.863 174.900 -0.039 0.000 1.024 151 G CA -0.079 44.982 45.100 -0.064 0.000 0.755 151 G HN 0.380 nan 8.290 nan 0.000 0.507 155 V N 1.685 121.542 119.914 -0.095 0.000 2.656 155 V HA 0.577 4.697 4.120 -0.000 0.000 0.307 155 V C -0.269 175.703 176.094 -0.204 0.000 1.051 155 V CA -0.324 61.898 62.300 -0.129 0.000 0.893 155 V CB 2.111 33.897 31.823 -0.063 0.000 0.999 155 V HN 0.666 nan 8.190 nan 0.000 0.426 156 Q N 1.226 120.810 119.800 -0.360 0.000 2.387 156 Q HA 0.694 5.034 4.340 -0.000 0.000 0.273 156 Q C -0.618 175.246 176.000 -0.227 0.000 1.089 156 Q CA -0.236 55.310 55.803 -0.428 0.000 0.824 156 Q CB 2.446 30.554 28.738 -1.050 0.000 1.367 156 Q HN 0.832 nan 8.270 nan 0.000 0.443 157 T N 2.028 116.543 114.554 -0.065 0.000 2.888 157 T HA 0.602 4.952 4.350 -0.000 0.000 0.284 157 T C -1.472 173.350 174.700 0.202 0.000 1.017 157 T CA -0.365 61.746 62.100 0.019 0.000 1.022 157 T CB 0.377 69.243 68.868 -0.004 0.000 1.013 157 T HN 0.451 nan 8.240 nan 0.000 0.465 158 Y N -0.096 120.330 120.300 0.209 0.000 2.391 158 Y HA 0.709 5.259 4.550 -0.000 0.000 0.341 158 Y C -0.037 175.971 175.900 0.180 0.000 0.965 158 Y CA -1.647 56.579 58.100 0.210 0.000 1.067 158 Y CB 0.686 39.287 38.460 0.235 0.000 1.199 158 Y HN 0.413 nan 8.280 nan 0.000 0.450 159 R N 2.281 122.966 120.500 0.308 0.000 2.638 159 R HA 0.033 4.373 4.340 -0.000 0.000 0.268 159 R C -0.793 175.717 176.300 0.349 0.000 1.006 159 R CA 0.965 57.202 56.100 0.229 0.000 1.088 159 R CB 0.221 30.602 30.300 0.135 0.000 0.950 159 R HN 0.983 nan 8.270 nan 0.000 0.419 160 Y N 2.006 122.375 120.300 0.116 0.000 3.299 160 Y HA 0.164 4.714 4.550 -0.000 0.000 0.195 160 Y C -0.607 175.336 175.900 0.072 0.000 0.972 160 Y CA -0.416 57.749 58.100 0.108 0.000 1.633 160 Y CB 0.265 38.761 38.460 0.059 0.000 1.465 160 Y HN 0.481 nan 8.280 nan 0.000 0.367 161 F N 3.294 123.304 119.950 0.100 0.000 2.427 161 F HA 0.317 4.844 4.527 -0.000 0.000 0.352 161 F C -0.268 175.504 175.800 -0.047 0.000 1.100 161 F CA -0.576 57.416 58.000 -0.014 0.000 1.191 161 F CB 0.513 39.547 39.000 0.057 0.000 1.128 161 F HN 0.086 nan 8.300 nan 0.000 0.533 162 D N 5.041 124.993 120.400 -0.747 0.000 2.396 162 D HA 0.313 4.952 4.640 -0.000 0.000 0.225 162 D C 0.742 176.549 176.300 -0.822 0.000 1.121 162 D CA 0.021 53.683 54.000 -0.562 0.000 0.853 162 D CB 1.501 42.047 40.800 -0.423 0.000 1.043 162 D HN 0.680 nan 8.370 nan 0.000 0.500 163 A N 3.938 126.535 122.820 -0.372 0.000 2.024 163 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 163 A C 1.836 179.297 177.584 -0.204 0.000 1.164 163 A CA 1.338 53.286 52.037 -0.148 0.000 0.643 163 A CB -0.299 18.732 19.000 0.052 0.000 0.806 163 A HN 0.706 nan 8.150 nan 0.000 0.451 164 E N -0.650 119.412 120.200 -0.230 0.000 2.086 164 E HA -0.115 4.235 4.350 -0.000 0.000 0.190 164 E C 1.920 178.367 176.600 -0.254 0.000 0.975 164 E CA 1.492 57.777 56.400 -0.192 0.000 0.813 164 E CB 0.043 29.660 29.700 -0.139 0.000 0.768 164 E HN 0.700 nan 8.360 nan 0.000 0.457 165 T N -2.701 111.658 114.554 -0.324 0.000 3.014 165 T HA 0.186 4.536 4.350 -0.000 0.000 0.250 165 T C 0.653 175.076 174.700 -0.462 0.000 1.060 165 T CA 0.065 61.980 62.100 -0.309 0.000 1.040 165 T CB 0.206 68.935 68.868 -0.232 0.000 0.971 165 T HN 0.063 nan 8.240 nan 0.000 0.497 166 R N 0.321 120.407 120.500 -0.690 0.000 3.776 166 R HA -0.076 4.264 4.340 -0.000 0.000 0.312 166 R C 0.496 176.550 176.300 -0.410 0.000 1.181 166 R CA 0.800 56.417 56.100 -0.804 0.000 0.836 166 R CB -2.073 27.488 30.300 -1.233 0.000 1.324 166 R HN 0.780 nan 8.270 nan 0.000 0.501 167 G N -1.833 106.684 108.800 -0.471 0.000 3.108 167 G HA2 0.626 4.586 3.960 -0.000 0.000 0.268 167 G HA3 0.626 4.586 3.960 -0.000 0.000 0.268 167 G C -0.844 173.845 174.900 -0.351 0.000 1.361 167 G CA -0.442 44.517 45.100 -0.235 0.000 1.047 167 G HN 0.052 nan 8.290 nan 0.000 0.540 168 V N 1.080 120.813 119.914 -0.301 0.000 2.432 168 V HA 0.167 4.287 4.120 -0.000 0.000 0.271 168 V C -0.161 175.776 176.094 -0.260 0.000 1.046 168 V CA -0.287 61.757 62.300 -0.427 0.000 0.945 168 V CB 1.355 32.882 31.823 -0.494 0.000 0.992 168 V HN 0.694 nan 8.190 nan 0.000 0.471 169 D N 3.917 124.175 120.400 -0.236 0.000 2.551 169 D HA 0.056 4.696 4.640 -0.000 0.000 0.223 169 D C 0.766 177.051 176.300 -0.025 0.000 1.144 169 D CA -0.244 53.690 54.000 -0.111 0.000 1.025 169 D CB -0.028 40.715 40.800 -0.094 0.000 1.085 169 D HN 0.399 nan 8.370 nan 0.000 0.506 170 F N 2.160 122.004 119.950 -0.176 0.000 2.095 170 F HA -0.148 4.378 4.527 -0.000 0.000 0.298 170 F C 1.930 177.675 175.800 -0.092 0.000 1.104 170 F CA 1.278 59.191 58.000 -0.145 0.000 1.232 170 F CB 0.214 39.127 39.000 -0.145 0.000 0.987 170 F HN 0.277 nan 8.300 nan 0.000 0.475 171 E N 0.013 120.171 120.200 -0.071 0.000 2.118 171 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 171 E C 2.532 179.045 176.600 -0.147 0.000 0.992 171 E CA 1.204 57.518 56.400 -0.144 0.000 0.804 171 E CB -1.150 28.515 29.700 -0.060 0.000 0.741 171 E HN 0.514 nan 8.360 nan 0.000 0.458 172 G N 1.121 109.871 108.800 -0.083 0.000 2.402 172 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.216 172 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.216 172 G C 1.637 176.517 174.900 -0.032 0.000 1.162 172 G CA 0.903 45.980 45.100 -0.039 0.000 0.777 172 G HN 0.213 nan 8.290 nan 0.000 0.539 173 M N 0.220 119.790 119.600 -0.050 0.000 2.117 173 M HA -0.035 4.445 4.480 -0.000 0.000 0.262 173 M C 2.548 178.718 176.300 -0.216 0.000 1.065 173 M CA 1.629 56.911 55.300 -0.030 0.000 1.114 173 M CB -0.153 32.451 32.600 0.006 0.000 1.361 173 M HN 0.118 nan 8.290 nan 0.000 0.408 174 K N 0.274 120.437 120.400 -0.395 0.000 2.002 174 K HA -0.141 4.178 4.320 -0.000 0.000 0.209 174 K C 2.075 178.540 176.600 -0.224 0.000 1.048 174 K CA 1.588 57.635 56.287 -0.401 0.000 0.930 174 K CB -0.460 31.733 32.500 -0.511 0.000 0.714 174 K HN 0.462 nan 8.250 nan 0.000 0.438 175 A N 2.253 124.977 122.820 -0.160 0.000 1.892 175 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 175 A C 1.725 179.279 177.584 -0.051 0.000 1.188 175 A CA 2.167 54.151 52.037 -0.088 0.000 0.631 175 A CB -0.525 18.442 19.000 -0.056 0.000 0.822 175 A HN 0.231 nan 8.150 nan 0.000 0.447 176 D N -0.107 120.285 120.400 -0.013 0.000 2.149 176 D HA -0.061 4.579 4.640 -0.000 0.000 0.201 176 D C 1.914 178.206 176.300 -0.014 0.000 0.972 176 D CA 0.826 54.867 54.000 0.069 0.000 0.835 176 D CB -0.342 40.574 40.800 0.193 0.000 0.966 176 D HN 0.437 nan 8.370 nan 0.000 0.476 177 L N 0.734 121.869 121.223 -0.148 0.000 2.275 177 L HA -0.052 4.288 4.340 -0.000 0.000 0.215 177 L C 2.318 179.011 176.870 -0.294 0.000 1.119 177 L CA 0.521 55.164 54.840 -0.329 0.000 0.790 177 L CB -0.328 41.507 42.059 -0.373 0.000 0.919 177 L HN -0.033 nan 8.230 nan 0.000 0.443 178 A N 0.033 122.743 122.820 -0.184 0.000 2.125 178 A HA -0.038 4.282 4.320 -0.000 0.000 0.219 178 A C 2.238 179.755 177.584 -0.112 0.000 1.156 178 A CA 1.387 53.342 52.037 -0.137 0.000 0.671 178 A CB -0.362 18.579 19.000 -0.098 0.000 0.794 178 A HN 0.383 nan 8.150 nan 0.000 0.459 179 A N -0.857 121.900 122.820 -0.106 0.000 2.275 179 A HA 0.621 4.941 4.320 -0.000 0.000 0.212 179 A C 1.195 178.750 177.584 -0.049 0.000 1.201 179 A CA 0.554 52.577 52.037 -0.023 0.000 0.843 179 A CB -0.629 18.426 19.000 0.092 0.000 0.873 179 A HN 0.830 nan 8.150 nan 0.000 0.492 180 A N 0.662 123.309 122.820 -0.289 0.000 2.425 180 A HA 0.542 4.862 4.320 -0.000 0.000 0.249 180 A C 0.205 177.739 177.584 -0.085 0.000 1.084 180 A CA -0.173 51.672 52.037 -0.320 0.000 0.781 180 A CB 0.362 19.004 19.000 -0.597 0.000 1.019 180 A HN 0.217 nan 8.150 nan 0.000 0.490 181 K N 1.090 121.501 120.400 0.018 0.000 2.211 181 K HA 0.329 4.649 4.320 -0.000 0.000 0.237 181 K C -0.089 176.524 176.600 0.021 0.000 1.002 181 K CA -0.934 55.367 56.287 0.023 0.000 0.885 181 K CB 0.937 33.469 32.500 0.052 0.000 1.136 181 K HN 0.751 nan 8.250 nan 0.000 0.448 182 K N 0.256 120.666 120.400 0.016 0.000 2.484 182 K HA 0.043 4.363 4.320 -0.000 0.000 0.280 182 K C 0.642 177.261 176.600 0.031 0.000 1.013 182 K CA 1.455 57.752 56.287 0.016 0.000 1.029 182 K CB -0.193 32.314 32.500 0.012 0.000 0.902 182 K HN 0.751 nan 8.250 nan 0.000 0.481 183 G N 3.103 111.923 108.800 0.033 0.000 2.217 183 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.246 183 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.246 183 G C -0.134 174.805 174.900 0.065 0.000 0.990 183 G CA 0.210 45.336 45.100 0.043 0.000 0.627 183 G HN 0.709 nan 8.290 nan 0.000 0.522 184 D N 0.054 120.506 120.400 0.086 0.000 2.384 184 D HA 0.572 5.212 4.640 -0.000 0.000 0.244 184 D C 0.696 177.076 176.300 0.134 0.000 1.251 184 D CA 0.150 54.239 54.000 0.147 0.000 0.961 184 D CB 0.691 41.631 40.800 0.234 0.000 1.116 184 D HN 0.386 nan 8.370 nan 0.000 0.484 185 M N 0.480 120.196 119.600 0.193 0.000 2.465 185 M HA 0.438 4.918 4.480 -0.000 0.000 0.316 185 M C -1.865 174.574 176.300 0.232 0.000 1.121 185 M CA -0.733 54.663 55.300 0.162 0.000 0.934 185 M CB 1.768 34.446 32.600 0.129 0.000 1.692 185 M HN -0.020 nan 8.290 nan 0.000 0.444 186 V N 5.716 125.732 119.914 0.169 0.000 2.407 186 V HA 0.414 4.534 4.120 -0.000 0.000 0.291 186 V C -0.673 175.543 176.094 0.204 0.000 1.018 186 V CA -0.717 61.705 62.300 0.203 0.000 0.842 186 V CB 1.641 33.498 31.823 0.058 0.000 0.996 186 V HN 0.823 nan 8.190 nan 0.000 0.426 187 L N 6.307 127.688 121.223 0.263 0.000 2.265 187 L HA 0.524 4.863 4.340 -0.000 0.000 0.288 187 L C -1.206 175.841 176.870 0.295 0.000 1.058 187 L CA -0.311 54.634 54.840 0.175 0.000 0.809 187 L CB 0.711 42.780 42.059 0.017 0.000 1.179 187 L HN 0.405 nan 8.230 nan 0.000 0.429 188 L N 4.872 126.258 121.223 0.271 0.000 2.362 188 L HA 0.448 4.788 4.340 -0.000 0.000 0.271 188 L C -0.162 176.943 176.870 0.392 0.000 1.002 188 L CA -0.516 54.572 54.840 0.413 0.000 0.818 188 L CB 1.683 44.035 42.059 0.489 0.000 1.298 188 L HN 0.543 nan 8.230 nan 0.000 0.420 189 H N 1.808 121.080 119.070 0.337 0.000 2.620 189 H HA 0.139 4.695 4.556 -0.000 0.000 0.313 189 H C 0.901 176.487 175.328 0.430 0.000 1.075 189 H CA 0.202 56.434 56.048 0.306 0.000 1.397 189 H CB 1.698 31.616 29.762 0.261 0.000 1.446 189 H HN 0.880 nan 8.280 nan 0.000 0.493 190 G N 2.869 111.910 108.800 0.401 0.000 2.422 190 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.218 190 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.218 190 G C 0.535 175.685 174.900 0.417 0.000 1.146 190 G CA 1.073 46.372 45.100 0.332 0.000 0.769 190 G HN 0.766 nan 8.290 nan 0.000 0.547 191 C N -5.011 114.526 119.300 0.395 0.000 3.275 191 C HA 0.498 4.958 4.460 -0.000 0.000 0.340 191 C C 0.348 175.537 174.990 0.332 0.000 1.366 191 C CA -1.079 58.155 59.018 0.360 0.000 1.227 191 C CB 0.602 28.505 27.740 0.272 0.000 1.512 191 C HN 0.814 nan 8.230 nan 0.000 0.461 192 C N 2.308 121.759 119.300 0.250 0.000 3.112 192 C HA -0.130 4.330 4.460 -0.000 0.000 0.265 192 C C 0.640 175.710 174.990 0.134 0.000 1.283 192 C CA 1.135 60.228 59.018 0.125 0.000 2.378 192 C CB -3.218 24.511 27.740 -0.017 0.000 1.500 192 C HN 1.183 nan 8.230 nan 0.000 0.483 193 H N 2.005 121.127 119.070 0.088 0.000 3.125 193 H HA 0.056 4.612 4.556 -0.000 0.000 0.310 193 H C 0.483 175.793 175.328 -0.030 0.000 0.980 193 H CA 1.212 57.246 56.048 -0.024 0.000 1.422 193 H CB 0.493 30.197 29.762 -0.096 0.000 1.432 193 H HN 0.723 nan 8.280 nan 0.000 0.577 194 N N 6.887 125.406 118.700 -0.302 0.000 2.392 194 N HA 0.161 4.901 4.740 -0.000 0.000 0.283 194 N C -2.042 173.292 175.510 -0.293 0.000 1.003 194 N CA -2.267 50.719 53.050 -0.106 0.000 0.892 194 N CB 1.766 40.300 38.487 0.077 0.000 1.193 194 N HN 0.354 nan 8.380 nan 0.000 0.487 195 P HA 0.031 nan 4.420 nan 0.000 0.252 195 P C 0.959 178.207 177.300 -0.086 0.000 1.218 195 P CA 0.570 63.571 63.100 -0.165 0.000 0.807 195 P CB 0.267 31.843 31.700 -0.207 0.000 1.072 196 T N -2.885 111.663 114.554 -0.010 0.000 2.708 196 T HA 0.003 4.353 4.350 -0.000 0.000 0.266 196 T C 1.858 176.441 174.700 -0.194 0.000 1.037 196 T CA 1.963 63.965 62.100 -0.162 0.000 1.146 196 T CB -1.530 67.252 68.868 -0.143 0.000 0.865 196 T HN 0.222 nan 8.240 nan 0.000 0.435 197 G N 1.384 110.139 108.800 -0.075 0.000 2.176 197 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.253 197 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.253 197 G C 0.232 174.918 174.900 -0.356 0.000 0.979 197 G CA 0.086 45.057 45.100 -0.215 0.000 0.641 197 G HN 1.352 nan 8.290 nan 0.000 0.530 198 A N 0.283 122.971 122.820 -0.219 0.000 2.289 198 A HA 0.713 5.033 4.320 -0.000 0.000 0.298 198 A C 0.249 177.912 177.584 0.131 0.000 1.208 198 A CA -0.254 51.804 52.037 0.034 0.000 0.845 198 A CB 0.439 19.534 19.000 0.158 0.000 1.125 198 A HN 0.357 nan 8.150 nan 0.000 0.517 199 N N 1.189 119.964 118.700 0.125 0.000 2.469 199 N HA 0.512 5.252 4.740 -0.000 0.000 0.286 199 N C -1.016 174.502 175.510 0.014 0.000 1.275 199 N CA -0.586 52.553 53.050 0.148 0.000 0.790 199 N CB 1.424 40.035 38.487 0.206 0.000 1.446 199 N HN 0.544 nan 8.380 nan 0.000 0.501 200 L N 0.921 122.125 121.223 -0.032 0.000 2.375 200 L HA 0.318 4.657 4.340 -0.000 0.000 0.271 200 L C 1.240 178.040 176.870 -0.117 0.000 1.107 200 L CA -0.530 54.139 54.840 -0.284 0.000 0.806 200 L CB 0.940 42.525 42.059 -0.790 0.000 1.146 200 L HN 0.640 nan 8.230 nan 0.000 0.447 201 T N -1.188 113.259 114.554 -0.179 0.000 2.847 201 T HA 0.181 4.531 4.350 -0.000 0.000 0.279 201 T C 0.852 175.619 174.700 0.110 0.000 0.984 201 T CA -0.784 61.302 62.100 -0.023 0.000 0.988 201 T CB 1.275 70.089 68.868 -0.090 0.000 1.040 201 T HN 0.392 nan 8.240 nan 0.000 0.528 202 L N 0.388 121.723 121.223 0.187 0.000 2.201 202 L HA 0.014 4.354 4.340 -0.000 0.000 0.212 202 L C 2.014 178.992 176.870 0.180 0.000 1.105 202 L CA 1.674 56.672 54.840 0.264 0.000 0.775 202 L CB -1.039 41.107 42.059 0.145 0.000 0.913 202 L HN 0.714 nan 8.230 nan 0.000 0.440 203 D N -1.219 119.216 120.400 0.058 0.000 2.149 203 D HA -0.160 4.480 4.640 -0.000 0.000 0.201 203 D C 1.992 178.274 176.300 -0.029 0.000 0.972 203 D CA 0.886 54.898 54.000 0.019 0.000 0.835 203 D CB 0.198 40.986 40.800 -0.019 0.000 0.966 203 D HN 0.500 nan 8.370 nan 0.000 0.476 204 Q N -0.631 119.040 119.800 -0.216 0.000 2.167 204 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 204 Q C 2.003 177.929 176.000 -0.123 0.000 0.970 204 Q CA 0.910 56.398 55.803 -0.525 0.000 0.855 204 Q CB -0.029 28.011 28.738 -1.162 0.000 0.911 204 Q HN 0.409 nan 8.270 nan 0.000 0.438 205 W N 0.409 121.698 121.300 -0.019 0.000 2.381 205 W HA -0.161 4.499 4.660 -0.000 0.000 0.301 205 W C 2.498 179.059 176.519 0.071 0.000 1.205 205 W CA 0.905 58.284 57.345 0.057 0.000 1.285 205 W CB -0.153 29.332 29.460 0.042 0.000 1.133 205 W HN 0.149 nan 8.180 nan 0.000 0.521 206 A N 0.429 123.422 122.820 0.289 0.000 1.908 206 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 206 A C 1.729 179.414 177.584 0.169 0.000 1.181 206 A CA 2.007 54.156 52.037 0.187 0.000 0.627 206 A CB -0.796 18.279 19.000 0.126 0.000 0.818 206 A HN 0.401 nan 8.150 nan 0.000 0.445 207 E N -0.528 119.788 120.200 0.193 0.000 2.106 207 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 207 E C 1.862 178.562 176.600 0.166 0.000 0.984 207 E CA 0.918 57.435 56.400 0.196 0.000 0.806 207 E CB -0.200 29.695 29.700 0.324 0.000 0.750 207 E HN 0.516 nan 8.360 nan 0.000 0.458 208 I N 1.299 122.004 120.570 0.225 0.000 2.226 208 I HA -0.220 3.949 4.170 -0.000 0.000 0.245 208 I C 2.518 178.708 176.117 0.122 0.000 1.100 208 I CA 1.059 62.443 61.300 0.140 0.000 1.374 208 I CB -1.448 36.650 38.000 0.163 0.000 1.057 208 I HN 0.009 nan 8.210 nan 0.000 0.413 209 A N 0.547 123.472 122.820 0.175 0.000 1.883 209 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 209 A C 2.581 180.207 177.584 0.071 0.000 1.186 209 A CA 2.373 54.487 52.037 0.129 0.000 0.624 209 A CB -0.863 18.218 19.000 0.134 0.000 0.822 209 A HN 0.453 nan 8.150 nan 0.000 0.444 210 S N -0.109 115.630 115.700 0.064 0.000 2.368 210 S HA -0.122 4.348 4.470 -0.000 0.000 0.225 210 S C 1.778 176.382 174.600 0.006 0.000 1.030 210 S CA 1.530 59.749 58.200 0.033 0.000 0.999 210 S CB -0.521 62.700 63.200 0.034 0.000 0.844 210 S HN 0.552 nan 8.310 nan 0.000 0.459 211 I N 1.338 121.903 120.570 -0.009 0.000 2.315 211 I HA -0.159 4.011 4.170 -0.000 0.000 0.248 211 I C 1.997 178.085 176.117 -0.050 0.000 1.117 211 I CA 1.008 62.278 61.300 -0.051 0.000 1.404 211 I CB -0.392 37.549 38.000 -0.097 0.000 1.071 211 I HN 0.234 nan 8.210 nan 0.000 0.419 212 L N 0.249 121.457 121.223 -0.024 0.000 2.056 212 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 212 L C 2.505 179.369 176.870 -0.010 0.000 1.078 212 L CA 1.391 56.220 54.840 -0.019 0.000 0.749 212 L CB -0.645 41.424 42.059 0.016 0.000 0.901 212 L HN 0.250 nan 8.230 nan 0.000 0.433 213 E N 0.459 120.660 120.200 0.003 0.000 2.051 213 E HA -0.283 4.067 4.350 -0.000 0.000 0.192 213 E C 2.116 178.712 176.600 -0.006 0.000 0.991 213 E CA 1.307 57.709 56.400 0.003 0.000 0.799 213 E CB -0.116 29.590 29.700 0.010 0.000 0.748 213 E HN 0.357 nan 8.360 nan 0.000 0.449 214 K N 0.792 121.184 120.400 -0.013 0.000 2.032 214 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 214 K C 2.303 178.887 176.600 -0.027 0.000 1.048 214 K CA 2.049 58.324 56.287 -0.020 0.000 0.927 214 K CB -0.145 32.339 32.500 -0.027 0.000 0.712 214 K HN 0.215 nan 8.250 nan 0.000 0.441 215 T N -3.499 111.031 114.554 -0.040 0.000 3.014 215 T HA 0.131 4.481 4.350 -0.000 0.000 0.263 215 T C 1.419 176.101 174.700 -0.030 0.000 1.078 215 T CA 0.750 62.822 62.100 -0.048 0.000 1.135 215 T CB -0.099 68.716 68.868 -0.088 0.000 0.895 215 T HN 0.455 nan 8.240 nan 0.000 0.480 216 G N 1.440 110.228 108.800 -0.021 0.000 2.143 216 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.248 216 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.248 216 G C 0.205 175.103 174.900 -0.003 0.000 0.991 216 G CA -0.016 45.080 45.100 -0.007 0.000 0.689 216 G HN 1.172 nan 8.290 nan 0.000 0.522 217 A N -0.558 122.252 122.820 -0.017 0.000 2.340 217 A HA 0.750 5.070 4.320 -0.000 0.000 0.268 217 A C 0.273 177.865 177.584 0.014 0.000 1.100 217 A CA -0.122 51.910 52.037 -0.008 0.000 0.803 217 A CB 0.946 19.912 19.000 -0.057 0.000 1.043 217 A HN 1.457 nan 8.150 nan 0.000 0.488 218 L N 3.846 125.090 121.223 0.035 0.000 2.265 218 L HA 0.512 4.852 4.340 -0.000 0.000 0.288 218 L C -2.347 174.559 176.870 0.059 0.000 1.058 218 L CA -1.708 53.159 54.840 0.044 0.000 0.809 218 L CB 1.114 43.202 42.059 0.048 0.000 1.179 218 L HN 0.345 nan 8.230 nan 0.000 0.429 219 P HA 0.287 nan 4.420 nan 0.000 0.286 219 P C -1.457 175.891 177.300 0.080 0.000 1.269 219 P CA -0.417 62.733 63.100 0.084 0.000 0.787 219 P CB 1.262 33.016 31.700 0.091 0.000 0.920 220 L N 5.130 126.409 121.223 0.093 0.000 2.319 220 L HA 0.496 4.836 4.340 -0.000 0.000 0.281 220 L C -1.091 175.829 176.870 0.084 0.000 1.005 220 L CA -0.445 54.439 54.840 0.074 0.000 0.828 220 L CB 0.446 42.542 42.059 0.061 0.000 1.227 220 L HN 0.244 nan 8.230 nan 0.000 0.415 221 I N 4.259 124.871 120.570 0.071 0.000 2.321 221 I HA 0.282 4.452 4.170 -0.000 0.000 0.291 221 I C -0.450 175.696 176.117 0.047 0.000 0.998 221 I CA -0.525 60.825 61.300 0.083 0.000 1.227 221 I CB 1.384 39.422 38.000 0.064 0.000 1.368 221 I HN 0.533 nan 8.210 nan 0.000 0.466 222 D N 7.450 127.867 120.400 0.029 0.000 2.411 222 D HA 0.230 4.870 4.640 -0.000 0.000 0.225 222 D C -0.981 175.323 176.300 0.007 0.000 1.156 222 D CA -0.319 53.668 54.000 -0.021 0.000 0.874 222 D CB 1.051 41.779 40.800 -0.121 0.000 1.034 222 D HN 0.256 nan 8.370 nan 0.000 0.502 223 L N 3.925 125.155 121.223 0.011 0.000 2.371 223 L HA 0.535 4.875 4.340 -0.000 0.000 0.262 223 L C 0.516 177.374 176.870 -0.020 0.000 1.054 223 L CA -0.206 54.656 54.840 0.036 0.000 0.924 223 L CB 0.978 43.062 42.059 0.041 0.000 1.295 223 L HN 0.420 nan 8.230 nan 0.000 0.441 224 A N 3.404 126.171 122.820 -0.089 0.000 2.382 224 A HA 0.236 4.556 4.320 -0.000 0.000 0.228 224 A C 0.315 177.621 177.584 -0.464 0.000 1.217 224 A CA 0.233 52.083 52.037 -0.311 0.000 0.923 224 A CB 0.039 18.716 19.000 -0.539 0.000 0.979 224 A HN 0.618 nan 8.150 nan 0.000 0.515 225 Y N 0.177 120.516 120.300 0.065 0.000 2.716 225 Y HA 0.294 4.844 4.550 -0.000 0.000 0.260 225 Y C 0.668 176.745 175.900 0.295 0.000 1.141 225 Y CA -0.718 57.473 58.100 0.153 0.000 1.168 225 Y CB 0.070 38.545 38.460 0.024 0.000 1.189 225 Y HN 0.377 nan 8.280 nan 0.000 0.549 226 Q N 0.983 120.959 119.800 0.293 0.000 2.244 226 Q HA 0.310 4.650 4.340 -0.000 0.000 0.278 226 Q C 1.065 177.156 176.000 0.152 0.000 1.093 226 Q CA 1.402 57.328 55.803 0.205 0.000 0.916 226 Q CB 0.103 28.928 28.738 0.144 0.000 1.159 226 Q HN 0.796 nan 8.270 nan 0.000 0.384 227 G N 3.395 112.231 108.800 0.061 0.000 2.184 227 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.206 227 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.206 227 G C 0.090 174.830 174.900 -0.266 0.000 0.995 227 G CA 0.008 45.008 45.100 -0.167 0.000 0.651 227 G HN 0.659 nan 8.290 nan 0.000 0.511 228 F N 1.100 121.050 119.950 0.000 0.000 2.717 228 F HA 0.388 4.915 4.527 -0.000 0.000 0.295 228 F C 2.339 178.135 175.800 -0.007 0.000 1.117 228 F CA 1.052 59.049 58.000 -0.005 0.000 1.361 228 F CB 0.422 39.458 39.000 0.060 0.000 1.112 228 F HN 0.284 nan 8.300 nan 0.000 0.594 229 G N -0.349 108.555 108.800 0.175 0.000 2.632 229 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.220 229 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.220 229 G C 0.953 175.894 174.900 0.068 0.000 1.439 229 G CA 0.533 45.707 45.100 0.123 0.000 0.934 229 G HN 0.110 nan 8.290 nan 0.000 0.536 230 D N 0.119 120.550 120.400 0.053 0.000 2.441 230 D HA 0.351 4.990 4.640 -0.000 0.000 0.210 230 D C 1.072 177.362 176.300 -0.016 0.000 1.102 230 D CA 0.949 54.963 54.000 0.023 0.000 0.840 230 D CB 1.890 42.713 40.800 0.039 0.000 0.990 230 D HN 0.540 nan 8.370 nan 0.000 0.505 234 E N 1.285 121.465 120.200 -0.034 0.000 2.031 234 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 234 E C 1.607 178.199 176.600 -0.014 0.000 0.994 234 E CA 1.729 58.117 56.400 -0.020 0.000 0.800 234 E CB 0.080 29.766 29.700 -0.023 0.000 0.752 234 E HN 0.415 nan 8.360 nan 0.000 0.447 235 E N 1.059 121.252 120.200 -0.011 0.000 2.118 235 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 235 E C 1.669 178.283 176.600 0.024 0.000 0.992 235 E CA 1.312 57.715 56.400 0.006 0.000 0.804 235 E CB -0.140 29.567 29.700 0.011 0.000 0.741 235 E HN 0.193 nan 8.360 nan 0.000 0.458 236 D N -0.476 119.943 120.400 0.032 0.000 2.264 236 D HA -0.043 4.597 4.640 -0.000 0.000 0.208 236 D C 1.346 177.667 176.300 0.036 0.000 0.966 236 D CA 1.165 55.205 54.000 0.067 0.000 0.864 236 D CB -0.066 40.790 40.800 0.094 0.000 0.933 236 D HN 0.221 nan 8.370 nan 0.000 0.499 237 A N 0.230 123.048 122.820 -0.003 0.000 2.275 237 A HA 0.401 4.721 4.320 -0.000 0.000 0.212 237 A C 2.123 179.640 177.584 -0.111 0.000 1.201 237 A CA 0.819 52.828 52.037 -0.046 0.000 0.843 237 A CB -0.062 18.922 19.000 -0.027 0.000 0.873 237 A HN 0.137 nan 8.150 nan 0.000 0.492 238 A N 0.259 123.022 122.820 -0.095 0.000 1.873 238 A HA -0.006 4.314 4.320 -0.000 0.000 0.218 238 A C 2.362 179.776 177.584 -0.284 0.000 1.193 238 A CA 2.105 54.066 52.037 -0.125 0.000 0.629 238 A CB -1.377 17.590 19.000 -0.054 0.000 0.826 238 A HN 0.732 nan 8.150 nan 0.000 0.447 239 G N -1.386 107.111 108.800 -0.505 0.000 2.440 239 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.218 239 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.218 239 G C 1.581 175.843 174.900 -1.064 0.000 1.154 239 G CA 1.711 46.010 45.100 -1.335 0.000 0.767 239 G HN 0.455 nan 8.290 nan 0.000 0.552 240 T N 0.649 114.811 114.554 -0.654 0.000 2.746 240 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 240 T C 2.466 177.014 174.700 -0.253 0.000 1.039 240 T CA 1.183 63.049 62.100 -0.390 0.000 1.142 240 T CB -0.156 68.590 68.868 -0.203 0.000 0.866 240 T HN 0.261 nan 8.240 nan 0.000 0.444 241 R N 0.394 120.769 120.500 -0.208 0.000 2.120 241 R HA 0.091 4.431 4.340 -0.000 0.000 0.234 241 R C 2.465 178.696 176.300 -0.115 0.000 1.123 241 R CA 0.778 56.801 56.100 -0.128 0.000 0.975 241 R CB -0.473 29.769 30.300 -0.096 0.000 0.866 241 R HN 0.342 nan 8.270 nan 0.000 0.446 242 L N 0.661 121.790 121.223 -0.157 0.000 2.056 242 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 242 L C 1.975 178.811 176.870 -0.058 0.000 1.078 242 L CA 1.156 55.942 54.840 -0.089 0.000 0.749 242 L CB -0.063 41.950 42.059 -0.077 0.000 0.901 242 L HN 0.110 nan 8.230 nan 0.000 0.433 243 I N 0.426 120.936 120.570 -0.100 0.000 2.202 243 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 243 I C 2.859 178.962 176.117 -0.024 0.000 1.091 243 I CA 1.463 62.744 61.300 -0.032 0.000 1.368 243 I CB -1.744 36.231 38.000 -0.042 0.000 1.058 243 I HN 0.338 nan 8.210 nan 0.000 0.410 244 A N 1.292 124.082 122.820 -0.049 0.000 1.883 244 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 244 A C 2.496 180.068 177.584 -0.020 0.000 1.186 244 A CA 2.555 54.573 52.037 -0.032 0.000 0.624 244 A CB -0.905 18.070 19.000 -0.043 0.000 0.822 244 A HN 0.571 nan 8.150 nan 0.000 0.444 245 S N -0.708 114.978 115.700 -0.023 0.000 2.453 245 S HA -0.058 4.412 4.470 -0.000 0.000 0.231 245 S C 1.750 176.348 174.600 -0.002 0.000 1.005 245 S CA 1.037 59.230 58.200 -0.013 0.000 0.949 245 S CB -0.216 62.975 63.200 -0.015 0.000 0.774 245 S HN 0.662 nan 8.310 nan 0.000 0.510 246 R N -0.287 120.216 120.500 0.004 0.000 2.279 246 R HA 0.378 4.717 4.340 -0.000 0.000 0.195 246 R C -0.346 175.963 176.300 0.015 0.000 0.905 246 R CA -0.008 56.100 56.100 0.014 0.000 1.044 246 R CB 0.271 30.586 30.300 0.025 0.000 1.056 246 R HN 0.347 nan 8.270 nan 0.000 0.535 247 I N 3.413 123.992 120.570 0.015 0.000 2.359 247 I HA 0.159 4.329 4.170 -0.000 0.000 0.294 247 I C -1.359 174.764 176.117 0.011 0.000 0.987 247 I CA -2.864 58.446 61.300 0.017 0.000 1.225 247 I CB 1.172 39.187 38.000 0.025 0.000 1.366 247 I HN -0.149 nan 8.210 nan 0.000 0.466 248 P HA -0.085 nan 4.420 nan 0.000 0.216 248 P C 0.037 177.342 177.300 0.009 0.000 1.153 248 P CA 1.260 64.365 63.100 0.008 0.000 0.848 248 P CB 0.690 32.395 31.700 0.008 0.000 0.787 249 E N -0.269 119.939 120.200 0.013 0.000 2.176 249 E HA 0.497 4.847 4.350 -0.000 0.000 0.267 249 E C -1.149 175.463 176.600 0.019 0.000 0.893 249 E CA -0.740 55.669 56.400 0.015 0.000 0.761 249 E CB 2.524 32.234 29.700 0.017 0.000 1.133 249 E HN -0.187 nan 8.360 nan 0.000 0.409 250 V N 3.563 123.488 119.914 0.018 0.000 2.888 250 V HA 0.353 4.473 4.120 -0.000 0.000 0.309 250 V C -1.175 174.933 176.094 0.022 0.000 1.114 250 V CA -0.871 61.442 62.300 0.022 0.000 0.940 250 V CB 1.984 33.814 31.823 0.012 0.000 1.021 250 V HN 0.485 nan 8.190 nan 0.000 0.426 251 L N 5.031 126.273 121.223 0.031 0.000 2.333 251 L HA 0.650 4.990 4.340 -0.000 0.000 0.280 251 L C -0.539 176.350 176.870 0.031 0.000 1.004 251 L CA -0.070 54.789 54.840 0.032 0.000 0.820 251 L CB 1.533 43.616 42.059 0.041 0.000 1.247 251 L HN 0.486 nan 8.230 nan 0.000 0.416 252 I N 3.215 123.799 120.570 0.023 0.000 2.410 252 I HA 0.560 4.730 4.170 -0.000 0.000 0.286 252 I C -0.140 175.990 176.117 0.022 0.000 1.009 252 I CA -0.700 60.611 61.300 0.019 0.000 1.111 252 I CB 1.927 39.927 38.000 0.001 0.000 1.262 252 I HN 0.654 nan 8.210 nan 0.000 0.443 253 A N 5.597 128.434 122.820 0.029 0.000 2.341 253 A HA 0.821 5.141 4.320 -0.000 0.000 0.326 253 A C 0.060 177.654 177.584 0.017 0.000 1.402 253 A CA -0.356 51.702 52.037 0.034 0.000 0.957 253 A CB 0.397 19.428 19.000 0.051 0.000 1.151 253 A HN 0.776 nan 8.150 nan 0.000 0.533 254 A N 2.056 124.885 122.820 0.014 0.000 2.306 254 A HA 0.808 5.128 4.320 -0.000 0.000 0.330 254 A C 0.298 177.884 177.584 0.003 0.000 1.146 254 A CA -0.300 51.739 52.037 0.003 0.000 0.827 254 A CB 1.095 20.094 19.000 -0.002 0.000 1.178 254 A HN 1.131 nan 8.150 nan 0.000 0.490 255 S N -0.550 115.139 115.700 -0.019 0.000 2.566 255 S HA 0.478 4.947 4.470 -0.000 0.000 0.298 255 S C -0.041 174.568 174.600 0.016 0.000 1.083 255 S CA -0.483 57.697 58.200 -0.033 0.000 0.978 255 S CB 1.187 64.311 63.200 -0.128 0.000 1.073 255 S HN 0.802 nan 8.310 nan 0.000 0.491 256 C N 2.113 121.422 119.300 0.015 0.000 3.491 256 C HA 0.297 4.757 4.460 -0.000 0.000 0.298 256 C C 2.346 177.357 174.990 0.036 0.000 1.424 256 C CA -0.234 58.834 59.018 0.084 0.000 1.772 256 C CB -1.061 26.620 27.740 -0.099 0.000 2.447 256 C HN 0.865 nan 8.230 nan 0.000 0.670 257 S N 1.990 117.635 115.700 -0.091 0.000 2.368 257 S HA -0.174 4.296 4.470 -0.000 0.000 0.225 257 S C 1.809 176.052 174.600 -0.596 0.000 1.030 257 S CA 1.608 59.649 58.200 -0.265 0.000 0.999 257 S CB -0.023 63.085 63.200 -0.154 0.000 0.844 257 S HN 0.670 nan 8.310 nan 0.000 0.459 258 K N 1.837 122.033 120.400 -0.340 0.000 2.063 258 K HA 0.080 4.400 4.320 -0.000 0.000 0.204 258 K C 1.681 178.434 176.600 0.255 0.000 1.039 258 K CA 1.017 57.173 56.287 -0.218 0.000 0.957 258 K CB -0.258 32.066 32.500 -0.293 0.000 0.764 258 K HN 0.334 nan 8.250 nan 0.000 0.447 259 N N 0.268 119.228 118.700 0.434 0.000 2.609 259 N HA -0.116 4.624 4.740 -0.000 0.000 0.190 259 N C 0.585 176.200 175.510 0.175 0.000 1.157 259 N CA 1.090 54.361 53.050 0.367 0.000 0.918 259 N CB -0.120 38.542 38.487 0.292 0.000 0.978 259 N HN 0.157 nan 8.380 nan 0.000 0.448 260 F N -0.998 119.063 119.950 0.185 0.000 2.784 260 F HA 0.386 4.913 4.527 -0.000 0.000 0.323 260 F C 1.563 177.384 175.800 0.034 0.000 1.085 260 F CA 0.103 58.173 58.000 0.118 0.000 1.196 260 F CB 0.471 39.417 39.000 -0.089 0.000 1.053 260 F HN 0.136 nan 8.300 nan 0.000 0.578 261 G N 2.376 111.210 108.800 0.057 0.000 2.246 261 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.273 261 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.273 261 G C 0.460 175.380 174.900 0.034 0.000 1.055 261 G CA 0.617 45.711 45.100 -0.010 0.000 0.851 261 G HN 0.617 nan 8.290 nan 0.000 0.500 262 I N -3.913 116.600 120.570 -0.096 0.000 3.424 262 I HA 0.427 4.597 4.170 -0.000 0.000 0.339 262 I C 1.628 177.763 176.117 0.030 0.000 1.549 262 I CA -1.218 60.100 61.300 0.030 0.000 1.049 262 I CB -0.295 37.706 38.000 0.002 0.000 1.439 262 I HN 0.018 nan 8.210 nan 0.000 0.500 263 Y N 2.634 122.987 120.300 0.089 0.000 2.029 263 Y HA -0.357 4.193 4.550 -0.000 0.000 0.269 263 Y C 2.857 178.785 175.900 0.046 0.000 1.201 263 Y CA 2.601 60.741 58.100 0.068 0.000 1.115 263 Y CB -0.849 37.658 38.460 0.079 0.000 0.945 263 Y HN 0.437 nan 8.280 nan 0.000 0.497 264 R N 0.432 121.077 120.500 0.240 0.000 2.285 264 R HA -0.087 4.253 4.340 -0.000 0.000 0.213 264 R C 1.285 177.628 176.300 0.072 0.000 1.068 264 R CA 1.382 57.558 56.100 0.126 0.000 1.004 264 R CB -0.381 29.979 30.300 0.101 0.000 0.873 264 R HN 0.302 nan 8.270 nan 0.000 0.467 265 E N 1.316 121.555 120.200 0.065 0.000 2.285 265 E HA -0.033 4.316 4.350 -0.000 0.000 0.194 265 E C -0.120 176.471 176.600 -0.014 0.000 0.997 265 E CA 0.233 56.649 56.400 0.027 0.000 0.845 265 E CB 0.047 29.761 29.700 0.023 0.000 0.782 265 E HN 0.199 nan 8.360 nan 0.000 0.491 266 R N 0.424 120.920 120.500 -0.006 0.000 3.076 266 R HA -0.095 4.245 4.340 -0.000 0.000 0.261 266 R C -0.820 175.440 176.300 -0.067 0.000 0.930 266 R CA 0.452 56.538 56.100 -0.023 0.000 0.649 266 R CB -3.280 27.002 30.300 -0.031 0.000 1.350 266 R HN 0.002 nan 8.270 nan 0.000 0.453 267 T N -0.002 114.506 114.554 -0.076 0.000 2.815 267 T HA 0.771 5.121 4.350 -0.000 0.000 0.289 267 T C 0.586 175.276 174.700 -0.017 0.000 1.000 267 T CA 0.095 62.127 62.100 -0.114 0.000 0.958 267 T CB 2.199 70.934 68.868 -0.222 0.000 0.944 267 T HN 0.618 nan 8.240 nan 0.000 0.442 268 G N 0.643 109.475 108.800 0.054 0.000 2.663 268 G HA2 0.698 4.658 3.960 -0.000 0.000 0.299 268 G HA3 0.698 4.658 3.960 -0.000 0.000 0.299 268 G C -1.236 173.776 174.900 0.187 0.000 1.372 268 G CA -0.447 44.719 45.100 0.110 0.000 0.781 268 G HN 1.214 nan 8.290 nan 0.000 0.491 269 C N -1.029 118.346 119.300 0.125 0.000 3.241 269 C HA 0.778 5.238 4.460 -0.000 0.000 0.348 269 C C -0.939 174.087 174.990 0.060 0.000 1.180 269 C CA -1.021 58.067 59.018 0.117 0.000 1.273 269 C CB 0.719 28.518 27.740 0.099 0.000 1.620 269 C HN 0.985 nan 8.230 nan 0.000 0.510 270 L N 2.734 123.997 121.223 0.066 0.000 2.282 270 L HA 0.691 5.031 4.340 -0.000 0.000 0.288 270 L C -1.026 175.862 176.870 0.029 0.000 1.033 270 L CA -0.664 54.206 54.840 0.050 0.000 0.807 270 L CB 1.199 43.296 42.059 0.064 0.000 1.209 270 L HN 0.817 nan 8.230 nan 0.000 0.423 271 L N 5.079 126.310 121.223 0.015 0.000 2.313 271 L HA 0.586 4.926 4.340 -0.000 0.000 0.283 271 L C -0.163 176.713 176.870 0.010 0.000 1.013 271 L CA -0.424 54.417 54.840 0.002 0.000 0.816 271 L CB 1.823 43.871 42.059 -0.017 0.000 1.236 271 L HN 0.676 nan 8.230 nan 0.000 0.419 272 A N 4.832 127.659 122.820 0.011 0.000 2.293 272 A HA 0.665 4.985 4.320 -0.000 0.000 0.312 272 A C -0.939 176.650 177.584 0.008 0.000 1.309 272 A CA -0.500 51.545 52.037 0.015 0.000 0.839 272 A CB 0.491 19.503 19.000 0.021 0.000 1.155 272 A HN 0.460 nan 8.150 nan 0.000 0.501 273 L N 2.518 123.745 121.223 0.006 0.000 2.281 273 L HA 0.421 4.761 4.340 -0.000 0.000 0.285 273 L C 0.021 176.894 176.870 0.006 0.000 1.074 273 L CA 0.099 54.941 54.840 0.002 0.000 0.817 273 L CB 0.417 42.475 42.059 -0.002 0.000 1.168 273 L HN 0.734 nan 8.230 nan 0.000 0.434 274 C N 0.989 120.291 119.300 0.004 0.000 2.630 274 C HA 0.726 5.186 4.460 -0.000 0.000 0.346 274 C C 1.652 176.644 174.990 0.004 0.000 1.245 274 C CA -0.419 58.602 59.018 0.005 0.000 1.804 274 C CB 1.416 29.159 27.740 0.005 0.000 2.279 274 C HN 0.948 nan 8.230 nan 0.000 0.498 275 A N 0.216 123.038 122.820 0.004 0.000 1.930 275 A HA 0.097 4.417 4.320 -0.000 0.000 0.215 275 A C 0.492 178.077 177.584 0.002 0.000 1.176 275 A CA 1.338 53.377 52.037 0.003 0.000 0.632 275 A CB -0.205 18.797 19.000 0.004 0.000 0.819 275 A HN 0.938 nan 8.150 nan 0.000 0.445 276 D N -2.604 117.797 120.400 0.001 0.000 2.493 276 D HA 0.531 5.170 4.640 -0.000 0.000 0.239 276 D C 0.651 176.951 176.300 0.000 0.000 1.049 276 D CA 0.076 54.076 54.000 0.000 0.000 1.008 276 D CB 1.528 42.328 40.800 -0.000 0.000 1.398 276 D HN 0.027 nan 8.370 nan 0.000 0.513 277 A N 0.187 123.007 122.820 -0.000 0.000 1.968 277 A HA 0.102 4.422 4.320 -0.000 0.000 0.217 277 A C 1.950 179.533 177.584 -0.000 0.000 1.169 277 A CA 1.867 53.904 52.037 0.000 0.000 0.638 277 A CB -0.687 18.313 19.000 0.000 0.000 0.812 277 A HN 0.597 nan 8.150 nan 0.000 0.446 278 A N -0.552 122.267 122.820 -0.001 0.000 1.877 278 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 278 A C 2.286 179.868 177.584 -0.003 0.000 1.186 278 A CA 2.274 54.309 52.037 -0.003 0.000 0.620 278 A CB -1.355 17.643 19.000 -0.004 0.000 0.822 278 A HN 0.413 nan 8.150 nan 0.000 0.443 279 T N -0.619 113.933 114.554 -0.002 0.000 2.759 279 T HA -0.165 4.184 4.350 -0.000 0.000 0.269 279 T C 2.039 176.739 174.700 0.001 0.000 1.042 279 T CA 1.401 63.500 62.100 -0.001 0.000 1.140 279 T CB -0.255 68.613 68.868 0.001 0.000 0.864 279 T HN 0.483 nan 8.240 nan 0.000 0.455 280 R N 0.914 121.415 120.500 0.002 0.000 2.066 280 R HA -0.108 4.232 4.340 -0.000 0.000 0.232 280 R C 2.265 178.568 176.300 0.004 0.000 1.131 280 R CA 1.280 57.382 56.100 0.004 0.000 0.955 280 R CB -0.117 30.185 30.300 0.004 0.000 0.851 280 R HN 0.308 nan 8.270 nan 0.000 0.432 281 E N 0.847 121.048 120.200 0.002 0.000 2.130 281 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 281 E C 2.024 178.623 176.600 -0.002 0.000 0.998 281 E CA 0.864 57.265 56.400 0.001 0.000 0.806 281 E CB -0.302 29.397 29.700 -0.002 0.000 0.738 281 E HN 0.219 nan 8.360 nan 0.000 0.459 282 L N 0.786 122.006 121.223 -0.006 0.000 2.005 282 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 282 L C 2.371 179.238 176.870 -0.006 0.000 1.072 282 L CA 1.923 56.755 54.840 -0.013 0.000 0.744 282 L CB -1.085 40.965 42.059 -0.014 0.000 0.895 282 L HN 0.076 nan 8.230 nan 0.000 0.433 283 A N -1.374 121.448 122.820 0.003 0.000 1.908 283 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 283 A C 2.260 179.858 177.584 0.022 0.000 1.181 283 A CA 1.890 53.935 52.037 0.013 0.000 0.627 283 A CB -0.639 18.370 19.000 0.015 0.000 0.818 283 A HN 0.488 nan 8.150 nan 0.000 0.445 284 Q N -0.179 119.633 119.800 0.020 0.000 2.084 284 Q HA -0.029 4.311 4.340 -0.000 0.000 0.202 284 Q C 1.935 177.956 176.000 0.034 0.000 0.978 284 Q CA 2.104 57.924 55.803 0.028 0.000 0.844 284 Q CB -0.926 27.827 28.738 0.024 0.000 0.898 284 Q HN 0.505 nan 8.270 nan 0.000 0.426 285 G N -0.266 108.547 108.800 0.022 0.000 2.418 285 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 285 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 285 G C 1.443 176.373 174.900 0.049 0.000 1.158 285 G CA 0.848 45.961 45.100 0.022 0.000 0.771 285 G HN 0.512 nan 8.290 nan 0.000 0.545 286 A N 0.316 123.157 122.820 0.035 0.000 1.968 286 A HA 0.167 4.487 4.320 -0.000 0.000 0.217 286 A C 2.435 180.100 177.584 0.135 0.000 1.169 286 A CA 1.546 53.627 52.037 0.073 0.000 0.638 286 A CB -0.269 18.749 19.000 0.030 0.000 0.812 286 A HN 0.383 nan 8.150 nan 0.000 0.446 287 M N -0.535 119.116 119.600 0.084 0.000 2.099 287 M HA -0.077 4.403 4.480 -0.000 0.000 0.262 287 M C 2.559 178.894 176.300 0.058 0.000 1.067 287 M CA 1.429 56.771 55.300 0.069 0.000 1.124 287 M CB -0.379 32.254 32.600 0.056 0.000 1.353 287 M HN 0.435 nan 8.290 nan 0.000 0.410 288 A N 0.139 122.996 122.820 0.063 0.000 1.908 288 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 288 A C 2.038 179.631 177.584 0.015 0.000 1.181 288 A CA 1.540 53.596 52.037 0.031 0.000 0.627 288 A CB -1.114 17.908 19.000 0.037 0.000 0.818 288 A HN 0.537 nan 8.150 nan 0.000 0.445 289 F N 0.104 120.010 119.950 -0.075 0.000 2.126 289 F HA -0.178 4.349 4.527 -0.000 0.000 0.299 289 F C 1.800 177.533 175.800 -0.112 0.000 1.096 289 F CA 1.573 59.520 58.000 -0.089 0.000 1.255 289 F CB -0.271 38.691 39.000 -0.064 0.000 0.997 289 F HN 0.160 nan 8.300 nan 0.000 0.479 290 L N 0.938 122.118 121.223 -0.071 0.000 1.989 290 L HA -0.260 4.080 4.340 -0.000 0.000 0.211 290 L C 2.251 178.916 176.870 -0.342 0.000 1.071 290 L CA 1.752 56.479 54.840 -0.188 0.000 0.749 290 L CB -1.601 40.439 42.059 -0.032 0.000 0.890 290 L HN 0.127 nan 8.230 nan 0.000 0.431 291 N N -0.472 118.059 118.700 -0.281 0.000 2.061 291 N HA -0.204 4.536 4.740 -0.000 0.000 0.193 291 N C 1.997 177.191 175.510 -0.527 0.000 1.030 291 N CA 1.282 54.078 53.050 -0.424 0.000 0.856 291 N CB -0.202 38.208 38.487 -0.129 0.000 1.023 291 N HN 0.210 nan 8.380 nan 0.000 0.424 292 R N 0.209 120.462 120.500 -0.412 0.000 2.096 292 R HA -0.105 4.235 4.340 -0.000 0.000 0.240 292 R C 1.537 177.570 176.300 -0.445 0.000 1.139 292 R CA 1.357 57.201 56.100 -0.426 0.000 0.952 292 R CB -0.068 29.999 30.300 -0.389 0.000 0.854 292 R HN 0.311 nan 8.270 nan 0.000 0.436 293 Q N -0.829 118.636 119.800 -0.559 0.000 2.472 293 Q HA -0.016 4.323 4.340 -0.000 0.000 0.208 293 Q C 1.413 177.202 176.000 -0.352 0.000 0.958 293 Q CA 1.115 56.631 55.803 -0.477 0.000 0.932 293 Q CB 0.492 28.860 28.738 -0.617 0.000 1.007 293 Q HN 0.387 nan 8.270 nan 0.000 0.508 294 T N -0.752 113.530 114.554 -0.454 0.000 3.045 294 T HA 0.021 4.371 4.350 -0.000 0.000 0.239 294 T C 0.407 174.933 174.700 -0.290 0.000 1.008 294 T CA 0.749 62.595 62.100 -0.424 0.000 1.143 294 T CB 0.136 68.622 68.868 -0.637 0.000 0.894 294 T HN 0.407 nan 8.240 nan 0.000 0.451 295 Y N -0.857 119.408 120.300 -0.058 0.000 2.998 295 Y HA 0.666 5.216 4.550 -0.000 0.000 0.264 295 Y C 0.737 176.628 175.900 -0.015 0.000 1.092 295 Y CA -0.871 57.220 58.100 -0.016 0.000 1.247 295 Y CB -0.552 37.919 38.460 0.019 0.000 1.283 295 Y HN 0.022 nan 8.280 nan 0.000 0.605 296 S N 0.039 115.706 115.700 -0.054 0.000 4.159 296 S HA -0.284 4.186 4.470 -0.000 0.000 0.541 296 S C -0.236 174.242 174.600 -0.203 0.000 1.865 296 S CA 1.946 60.026 58.200 -0.200 0.000 4.249 296 S CB -1.383 61.779 63.200 -0.064 0.000 0.215 296 S HN 0.430 nan 8.310 nan 0.000 0.455 297 F N 4.582 124.647 119.950 0.191 0.000 2.458 297 F HA 0.601 5.128 4.527 -0.000 0.000 0.330 297 F C -1.993 173.945 175.800 0.230 0.000 1.082 297 F CA -1.962 56.155 58.000 0.196 0.000 0.995 297 F CB 0.758 39.855 39.000 0.162 0.000 1.170 297 F HN 0.128 nan 8.300 nan 0.000 0.478 298 P HA 0.195 nan 4.420 nan 0.000 0.276 298 P C -2.655 174.688 177.300 0.071 0.000 1.244 298 P CA -1.512 61.660 63.100 0.121 0.000 0.801 298 P CB 0.214 32.002 31.700 0.146 0.000 1.006 299 P HA 0.026 nan 4.420 nan 0.000 0.267 299 P C 0.211 177.516 177.300 0.009 0.000 1.205 299 P CA 0.046 63.139 63.100 -0.012 0.000 0.765 299 P CB 0.512 32.166 31.700 -0.077 0.000 0.828 300 F N 3.343 123.243 119.950 -0.083 0.000 2.179 300 F HA -0.072 4.455 4.527 -0.000 0.000 0.292 300 F C 2.600 178.317 175.800 -0.139 0.000 1.089 300 F CA 1.161 59.092 58.000 -0.114 0.000 1.295 300 F CB -0.627 38.328 39.000 -0.075 0.000 1.041 300 F HN 0.388 nan 8.300 nan 0.000 0.487 301 H N -0.060 118.996 119.070 -0.023 0.000 2.255 301 H HA -0.177 4.379 4.556 -0.000 0.000 0.290 301 H C 2.456 177.595 175.328 -0.315 0.000 1.087 301 H CA 2.460 58.426 56.048 -0.137 0.000 1.213 301 H CB -0.973 28.772 29.762 -0.028 0.000 1.349 301 H HN 0.364 nan 8.280 nan 0.000 0.487 302 G N -0.639 108.018 108.800 -0.238 0.000 2.422 302 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 302 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 302 G C 1.857 176.433 174.900 -0.541 0.000 1.146 302 G CA 0.956 45.860 45.100 -0.327 0.000 0.769 302 G HN 0.638 nan 8.290 nan 0.000 0.547 303 A N 0.390 122.777 122.820 -0.720 0.000 1.969 303 A HA 0.078 4.398 4.320 -0.000 0.000 0.218 303 A C 2.190 179.244 177.584 -0.883 0.000 1.169 303 A CA 2.154 53.498 52.037 -1.154 0.000 0.635 303 A CB -0.261 17.830 19.000 -1.515 0.000 0.810 303 A HN 0.333 nan 8.150 nan 0.000 0.445 304 K N 0.134 119.995 120.400 -0.898 0.000 2.217 304 K HA 0.127 4.447 4.320 -0.000 0.000 0.202 304 K C 1.495 177.789 176.600 -0.510 0.000 1.051 304 K CA 0.909 56.730 56.287 -0.778 0.000 0.952 304 K CB -0.432 31.400 32.500 -1.114 0.000 0.736 304 K HN 0.526 nan 8.250 nan 0.000 0.453 305 I N -0.421 119.828 120.570 -0.534 0.000 2.163 305 I HA -0.261 3.908 4.170 -0.000 0.000 0.240 305 I C 1.904 177.805 176.117 -0.359 0.000 1.081 305 I CA 0.897 61.957 61.300 -0.400 0.000 1.353 305 I CB -0.275 37.498 38.000 -0.379 0.000 1.054 305 I HN -0.099 nan 8.210 nan 0.000 0.407 306 V N 1.170 120.797 119.914 -0.477 0.000 2.252 306 V HA -0.322 3.798 4.120 -0.000 0.000 0.249 306 V C 2.662 178.581 176.094 -0.291 0.000 1.056 306 V CA 2.462 64.412 62.300 -0.584 0.000 1.022 306 V CB -1.004 30.433 31.823 -0.644 0.000 0.641 306 V HN 0.622 nan 8.190 nan 0.000 0.445 307 S N -0.839 114.777 115.700 -0.140 0.000 2.419 307 S HA -0.206 4.264 4.470 -0.000 0.000 0.233 307 S C 1.848 176.392 174.600 -0.093 0.000 1.016 307 S CA 1.812 59.974 58.200 -0.063 0.000 0.974 307 S CB -0.704 62.500 63.200 0.006 0.000 0.786 307 S HN 0.604 nan 8.310 nan 0.000 0.492 308 T N 2.159 116.634 114.554 -0.132 0.000 2.812 308 T HA 0.043 4.393 4.350 -0.000 0.000 0.264 308 T C 1.914 176.575 174.700 -0.066 0.000 1.042 308 T CA 1.257 63.300 62.100 -0.094 0.000 1.140 308 T CB -0.475 68.325 68.868 -0.114 0.000 0.870 308 T HN 0.293 nan 8.240 nan 0.000 0.445 309 V N 1.490 121.352 119.914 -0.088 0.000 2.295 309 V HA -0.097 4.023 4.120 -0.000 0.000 0.246 309 V C 2.435 178.520 176.094 -0.013 0.000 1.049 309 V CA 1.283 63.559 62.300 -0.040 0.000 1.024 309 V CB -0.597 31.188 31.823 -0.063 0.000 0.648 309 V HN 0.307 nan 8.190 nan 0.000 0.447 310 L N 0.798 121.990 121.223 -0.052 0.000 2.093 310 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 310 L C 2.714 179.587 176.870 0.006 0.000 1.085 310 L CA 2.610 57.443 54.840 -0.012 0.000 0.755 310 L CB -1.441 40.590 42.059 -0.048 0.000 0.904 310 L HN 0.658 nan 8.230 nan 0.000 0.435 311 T N -5.807 108.740 114.554 -0.012 0.000 3.054 311 T HA 0.006 4.356 4.350 -0.000 0.000 0.259 311 T C 0.892 175.596 174.700 0.007 0.000 1.092 311 T CA 0.288 62.386 62.100 -0.003 0.000 1.121 311 T CB -0.466 68.396 68.868 -0.011 0.000 0.912 311 T HN 0.159 nan 8.240 nan 0.000 0.489 312 T N 3.902 118.461 114.554 0.009 0.000 2.762 312 T HA 0.336 4.686 4.350 -0.000 0.000 0.303 312 T C -1.890 172.830 174.700 0.033 0.000 0.977 312 T CA -1.214 60.896 62.100 0.017 0.000 0.961 312 T CB 1.492 70.368 68.868 0.013 0.000 0.944 312 T HN 0.029 nan 8.240 nan 0.000 0.481 313 P HA -0.226 nan 4.420 nan 0.000 0.217 313 P C 1.349 178.676 177.300 0.044 0.000 1.162 313 P CA 1.391 64.513 63.100 0.037 0.000 0.901 313 P CB 0.245 31.961 31.700 0.026 0.000 0.793 314 E N -0.938 119.284 120.200 0.038 0.000 2.033 314 E HA -0.194 4.156 4.350 -0.000 0.000 0.199 314 E C 1.917 178.551 176.600 0.057 0.000 1.011 314 E CA 1.119 57.543 56.400 0.040 0.000 0.815 314 E CB -0.955 28.765 29.700 0.033 0.000 0.755 314 E HN 0.085 nan 8.360 nan 0.000 0.451 315 L N 0.937 122.198 121.223 0.063 0.000 2.017 315 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 315 L C 2.505 179.460 176.870 0.141 0.000 1.073 315 L CA 1.645 56.538 54.840 0.088 0.000 0.745 315 L CB -0.995 41.103 42.059 0.065 0.000 0.894 315 L HN 0.088 nan 8.230 nan 0.000 0.432 316 R N -0.401 120.182 120.500 0.137 0.000 2.103 316 R HA -0.216 4.124 4.340 -0.000 0.000 0.242 316 R C 2.162 178.589 176.300 0.211 0.000 1.142 316 R CA 1.652 57.883 56.100 0.219 0.000 0.960 316 R CB -0.201 30.195 30.300 0.160 0.000 0.858 316 R HN 0.361 nan 8.270 nan 0.000 0.439 317 A N 0.492 123.379 122.820 0.112 0.000 1.902 317 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 317 A C 1.800 179.407 177.584 0.037 0.000 1.181 317 A CA 1.928 53.998 52.037 0.055 0.000 0.623 317 A CB -0.607 18.413 19.000 0.032 0.000 0.818 317 A HN 0.533 nan 8.150 nan 0.000 0.443 318 D N -2.005 118.437 120.400 0.071 0.000 2.149 318 D HA -0.161 4.479 4.640 -0.000 0.000 0.201 318 D C 1.586 177.923 176.300 0.063 0.000 0.972 318 D CA 1.314 55.346 54.000 0.054 0.000 0.835 318 D CB -0.247 40.596 40.800 0.071 0.000 0.966 318 D HN 0.608 nan 8.370 nan 0.000 0.476 319 W N 0.850 122.112 121.300 -0.064 0.000 2.378 319 W HA -0.107 4.553 4.660 -0.000 0.000 0.313 319 W C 2.066 178.479 176.519 -0.176 0.000 1.197 319 W CA 1.481 58.753 57.345 -0.121 0.000 1.304 319 W CB -0.506 28.880 29.460 -0.123 0.000 1.148 319 W HN -0.072 nan 8.180 nan 0.000 0.494 320 M N 0.580 119.931 119.600 -0.415 0.000 2.149 320 M HA -0.198 4.282 4.480 -0.000 0.000 0.261 320 M C 2.300 178.324 176.300 -0.460 0.000 1.064 320 M CA 2.119 57.030 55.300 -0.648 0.000 1.102 320 M CB -1.027 31.378 32.600 -0.325 0.000 1.369 320 M HN 0.184 nan 8.290 nan 0.000 0.408 321 A N -0.111 122.549 122.820 -0.267 0.000 1.898 321 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 321 A C 2.008 179.458 177.584 -0.224 0.000 1.181 321 A CA 1.821 53.739 52.037 -0.199 0.000 0.620 321 A CB -0.701 18.233 19.000 -0.111 0.000 0.819 321 A HN 0.537 nan 8.150 nan 0.000 0.442 322 E N -0.422 119.640 120.200 -0.229 0.000 2.072 322 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 322 E C 1.993 178.392 176.600 -0.334 0.000 0.985 322 E CA 0.805 57.079 56.400 -0.210 0.000 0.801 322 E CB -0.164 29.461 29.700 -0.125 0.000 0.750 322 E HN 0.590 nan 8.360 nan 0.000 0.452 323 L N 0.888 121.788 121.223 -0.539 0.000 2.017 323 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 323 L C 2.528 179.075 176.870 -0.538 0.000 1.073 323 L CA 1.685 56.118 54.840 -0.679 0.000 0.745 323 L CB -0.212 41.222 42.059 -1.041 0.000 0.894 323 L HN 0.180 nan 8.230 nan 0.000 0.432 324 E N 0.126 120.061 120.200 -0.441 0.000 2.110 324 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 324 E C 1.954 178.417 176.600 -0.228 0.000 0.988 324 E CA 1.479 57.693 56.400 -0.310 0.000 0.804 324 E CB -0.092 29.458 29.700 -0.250 0.000 0.745 324 E HN 0.478 nan 8.360 nan 0.000 0.458 325 A N -0.019 122.676 122.820 -0.209 0.000 1.902 325 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 325 A C 2.480 179.986 177.584 -0.130 0.000 1.181 325 A CA 1.656 53.611 52.037 -0.138 0.000 0.623 325 A CB -0.775 18.159 19.000 -0.111 0.000 0.818 325 A HN 0.199 nan 8.150 nan 0.000 0.443 326 V N -0.023 119.764 119.914 -0.211 0.000 2.261 326 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 326 V C 2.645 178.658 176.094 -0.136 0.000 1.047 326 V CA 2.300 64.468 62.300 -0.220 0.000 1.015 326 V CB -0.815 30.715 31.823 -0.488 0.000 0.642 326 V HN 0.640 nan 8.190 nan 0.000 0.446 327 R N 0.072 120.444 120.500 -0.213 0.000 2.080 327 R HA -0.184 4.155 4.340 -0.000 0.000 0.236 327 R C 2.546 178.814 176.300 -0.053 0.000 1.137 327 R CA 2.122 58.147 56.100 -0.126 0.000 0.943 327 R CB -0.428 29.759 30.300 -0.189 0.000 0.846 327 R HN 0.515 nan 8.270 nan 0.000 0.431 328 S N -0.398 115.259 115.700 -0.072 0.000 2.370 328 S HA -0.123 4.346 4.470 -0.000 0.000 0.226 328 S C 1.835 176.428 174.600 -0.011 0.000 1.033 328 S CA 1.249 59.425 58.200 -0.041 0.000 1.011 328 S CB -0.469 62.699 63.200 -0.054 0.000 0.852 328 S HN 0.680 nan 8.310 nan 0.000 0.457 329 G N 1.444 110.244 108.800 -0.001 0.000 2.433 329 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.216 329 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.216 329 G C 1.397 176.329 174.900 0.054 0.000 1.186 329 G CA 0.897 46.018 45.100 0.034 0.000 0.779 329 G HN 0.399 nan 8.290 nan 0.000 0.543 330 M N -0.426 119.221 119.600 0.079 0.000 2.159 330 M HA -0.009 4.471 4.480 -0.000 0.000 0.263 330 M C 2.469 178.803 176.300 0.056 0.000 1.063 330 M CA 0.888 56.241 55.300 0.088 0.000 1.110 330 M CB -0.297 32.379 32.600 0.126 0.000 1.374 330 M HN 0.263 nan 8.290 nan 0.000 0.411 331 L N 0.480 121.728 121.223 0.042 0.000 2.046 331 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 331 L C 2.367 179.249 176.870 0.021 0.000 1.077 331 L CA 1.915 56.774 54.840 0.032 0.000 0.747 331 L CB -0.533 41.538 42.059 0.020 0.000 0.896 331 L HN 0.161 nan 8.230 nan 0.000 0.432 332 R N -1.257 119.252 120.500 0.015 0.000 2.115 332 R HA -0.087 4.253 4.340 -0.000 0.000 0.230 332 R C 2.046 178.350 176.300 0.007 0.000 1.111 332 R CA 0.897 57.002 56.100 0.007 0.000 0.976 332 R CB -0.309 29.994 30.300 0.004 0.000 0.870 332 R HN 0.306 nan 8.270 nan 0.000 0.445 333 L N 0.671 121.904 121.223 0.017 0.000 2.141 333 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 333 L C 2.237 179.110 176.870 0.005 0.000 1.094 333 L CA 1.629 56.477 54.840 0.013 0.000 0.763 333 L CB -0.742 41.332 42.059 0.025 0.000 0.908 333 L HN 0.200 nan 8.230 nan 0.000 0.437 334 R N -0.188 120.320 120.500 0.014 0.000 2.066 334 R HA -0.148 4.192 4.340 -0.000 0.000 0.232 334 R C 2.095 178.384 176.300 -0.017 0.000 1.131 334 R CA 1.163 57.267 56.100 0.006 0.000 0.955 334 R CB -0.112 30.205 30.300 0.028 0.000 0.851 334 R HN 0.470 nan 8.270 nan 0.000 0.432 335 E N 0.722 120.916 120.200 -0.011 0.000 2.058 335 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 335 E C 2.173 178.757 176.600 -0.028 0.000 0.997 335 E CA 1.308 57.697 56.400 -0.019 0.000 0.801 335 E CB -0.059 29.635 29.700 -0.011 0.000 0.746 335 E HN 0.381 nan 8.360 nan 0.000 0.450 336 Q N 0.307 120.093 119.800 -0.023 0.000 2.002 336 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 336 Q C 2.394 178.368 176.000 -0.045 0.000 0.988 336 Q CA 1.185 56.971 55.803 -0.029 0.000 0.843 336 Q CB -0.256 28.469 28.738 -0.022 0.000 0.908 336 Q HN 0.180 nan 8.270 nan 0.000 0.420 337 L N 0.775 121.968 121.223 -0.050 0.000 2.043 337 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 337 L C 2.123 178.932 176.870 -0.102 0.000 1.075 337 L CA 2.296 57.090 54.840 -0.076 0.000 0.752 337 L CB -0.894 41.124 42.059 -0.068 0.000 0.891 337 L HN 0.172 nan 8.230 nan 0.000 0.432 338 A N -0.871 121.894 122.820 -0.092 0.000 1.969 338 A HA 0.003 4.323 4.320 -0.000 0.000 0.218 338 A C 2.316 179.860 177.584 -0.067 0.000 1.169 338 A CA 1.372 53.350 52.037 -0.098 0.000 0.635 338 A CB -1.403 17.538 19.000 -0.099 0.000 0.810 338 A HN 0.538 nan 8.150 nan 0.000 0.445 339 G N -0.371 108.397 108.800 -0.054 0.000 2.404 339 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.215 339 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.215 339 G C 1.437 176.309 174.900 -0.046 0.000 1.174 339 G CA 1.188 46.264 45.100 -0.040 0.000 0.780 339 G HN 0.565 nan 8.290 nan 0.000 0.537 340 E N 0.332 120.496 120.200 -0.060 0.000 2.118 340 E HA -0.044 4.306 4.350 -0.000 0.000 0.195 340 E C 2.408 178.954 176.600 -0.090 0.000 0.992 340 E CA 0.752 57.111 56.400 -0.069 0.000 0.804 340 E CB -0.395 29.259 29.700 -0.078 0.000 0.741 340 E HN 0.437 nan 8.360 nan 0.000 0.458 341 L N -0.340 120.811 121.223 -0.119 0.000 2.156 341 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 341 L C 2.605 179.451 176.870 -0.042 0.000 1.095 341 L CA 0.906 55.650 54.840 -0.159 0.000 0.770 341 L CB -0.199 41.700 42.059 -0.267 0.000 0.914 341 L HN 0.085 nan 8.230 nan 0.000 0.439 342 R N 0.417 120.908 120.500 -0.016 0.000 2.066 342 R HA -0.160 4.180 4.340 -0.000 0.000 0.232 342 R C 1.821 178.125 176.300 0.007 0.000 1.131 342 R CA 1.652 57.760 56.100 0.014 0.000 0.955 342 R CB -0.257 30.042 30.300 -0.001 0.000 0.851 342 R HN 0.230 nan 8.270 nan 0.000 0.432 343 D N -0.258 120.134 120.400 -0.013 0.000 2.097 343 D HA -0.127 4.513 4.640 -0.000 0.000 0.195 343 D C 1.719 178.013 176.300 -0.010 0.000 0.989 343 D CA 1.124 55.117 54.000 -0.012 0.000 0.827 343 D CB -0.145 40.643 40.800 -0.020 0.000 0.966 343 D HN 0.126 nan 8.370 nan 0.000 0.456 344 L N 0.740 121.948 121.223 -0.025 0.000 2.109 344 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 344 L C 2.422 179.293 176.870 0.000 0.000 1.086 344 L CA 1.261 56.086 54.840 -0.025 0.000 0.760 344 L CB -0.788 41.234 42.059 -0.062 0.000 0.910 344 L HN 0.051 nan 8.230 nan 0.000 0.437 345 S N -1.338 114.377 115.700 0.025 0.000 2.425 345 S HA 0.160 4.630 4.470 -0.000 0.000 0.225 345 S C 1.667 176.302 174.600 0.059 0.000 1.024 345 S CA 0.396 58.641 58.200 0.076 0.000 0.951 345 S CB -0.339 62.970 63.200 0.182 0.000 0.796 345 S HN 0.460 nan 8.310 nan 0.000 0.498 346 G N 1.173 109.998 108.800 0.042 0.000 2.176 346 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.252 346 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.252 346 G C 0.092 175.012 174.900 0.033 0.000 1.024 346 G CA 0.531 45.649 45.100 0.029 0.000 0.755 346 G HN 1.663 nan 8.290 nan 0.000 0.507 347 S N -2.359 113.369 115.700 0.047 0.000 2.656 347 S HA 0.669 5.139 4.470 -0.000 0.000 0.273 347 S C 0.227 174.852 174.600 0.041 0.000 1.168 347 S CA 0.335 58.557 58.200 0.037 0.000 0.817 347 S CB 1.831 65.052 63.200 0.035 0.000 1.146 347 S HN 0.114 nan 8.310 nan 0.000 0.475 348 D N 0.503 120.913 120.400 0.016 0.000 2.085 348 D HA -0.013 4.627 4.640 -0.000 0.000 0.199 348 D C 1.730 178.027 176.300 -0.004 0.000 0.981 348 D CA 1.538 55.542 54.000 0.006 0.000 0.834 348 D CB -0.363 40.433 40.800 -0.008 0.000 0.992 348 D HN 0.583 nan 8.370 nan 0.000 0.457 349 R N -1.210 119.257 120.500 -0.056 0.000 2.527 349 R HA -0.291 4.049 4.340 -0.000 0.000 0.132 349 R C 2.057 178.198 176.300 -0.266 0.000 0.631 349 R CA 2.378 58.359 56.100 -0.198 0.000 0.194 349 R CB -1.765 28.335 30.300 -0.333 0.000 0.586 349 R HN 0.326 nan 8.270 nan 0.000 0.227 350 F N 0.371 120.296 119.950 -0.042 0.000 2.769 350 F HA 0.155 4.682 4.527 -0.000 0.000 0.304 350 F C 2.211 177.671 175.800 -0.566 0.000 1.158 350 F CA 0.546 58.331 58.000 -0.359 0.000 1.398 350 F CB -0.040 38.779 39.000 -0.302 0.000 1.094 350 F HN 0.263 nan 8.300 nan 0.000 0.553 351 G N 0.910 109.617 108.800 -0.155 0.000 2.462 351 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.220 351 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.220 351 G C 1.594 176.384 174.900 -0.182 0.000 1.121 351 G CA 1.026 46.048 45.100 -0.129 0.000 0.758 351 G HN 0.521 nan 8.290 nan 0.000 0.559 352 F N 0.950 120.836 119.950 -0.107 0.000 2.250 352 F HA -0.047 4.480 4.527 -0.000 0.000 0.301 352 F C 2.212 177.811 175.800 -0.336 0.000 1.077 352 F CA 0.693 58.550 58.000 -0.239 0.000 1.348 352 F CB -0.959 37.852 39.000 -0.315 0.000 1.040 352 F HN -0.002 nan 8.300 nan 0.000 0.509 353 V N 1.248 120.694 119.914 -0.780 0.000 2.392 353 V HA -0.304 3.816 4.120 -0.000 0.000 0.249 353 V C 2.813 178.837 176.094 -0.118 0.000 1.059 353 V CA 1.962 64.028 62.300 -0.390 0.000 1.051 353 V CB -1.462 30.131 31.823 -0.383 0.000 0.658 353 V HN 0.601 nan 8.190 nan 0.000 0.455 354 A N -0.964 121.787 122.820 -0.115 0.000 2.132 354 A HA -0.024 4.296 4.320 -0.000 0.000 0.213 354 A C 2.075 179.672 177.584 0.022 0.000 1.154 354 A CA 0.769 52.789 52.037 -0.029 0.000 0.753 354 A CB -0.204 18.772 19.000 -0.039 0.000 0.826 354 A HN 0.615 nan 8.150 nan 0.000 0.469 355 E N -0.748 119.466 120.200 0.024 0.000 2.250 355 E HA 0.024 4.374 4.350 -0.000 0.000 0.192 355 E C -0.041 176.677 176.600 0.197 0.000 0.986 355 E CA -0.156 56.294 56.400 0.084 0.000 0.849 355 E CB -0.052 29.690 29.700 0.071 0.000 0.797 355 E HN 0.760 nan 8.360 nan 0.000 0.482 356 H N 0.644 119.805 119.070 0.151 0.000 2.771 356 H HA 0.184 4.740 4.556 -0.000 0.000 0.364 356 H C 0.146 175.548 175.328 0.124 0.000 1.133 356 H CA -0.369 55.781 56.048 0.170 0.000 1.423 356 H CB 0.635 30.534 29.762 0.229 0.000 1.425 356 H HN -0.202 nan 8.280 nan 0.000 0.606 357 R N 0.857 121.494 120.500 0.228 0.000 2.744 357 R HA 0.508 4.848 4.340 -0.000 0.000 0.279 357 R C -0.132 176.217 176.300 0.083 0.000 0.977 357 R CA -0.295 55.892 56.100 0.144 0.000 0.906 357 R CB 1.911 32.294 30.300 0.139 0.000 1.197 357 R HN 1.044 nan 8.270 nan 0.000 0.463 358 G N 0.814 109.637 108.800 0.039 0.000 2.434 358 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.671 358 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.671 358 G C 0.167 174.969 174.900 -0.164 0.000 1.280 358 G CA -0.140 44.892 45.100 -0.114 0.000 0.975 358 G HN 0.576 nan 8.290 nan 0.000 0.510 359 M N -1.400 117.926 119.600 -0.457 0.000 2.428 359 M HA 0.654 5.134 4.480 -0.000 0.000 0.239 359 M C -0.356 175.651 176.300 -0.488 0.000 1.121 359 M CA 0.304 55.339 55.300 -0.442 0.000 1.019 359 M CB 0.180 32.469 32.600 -0.519 0.000 1.485 359 M HN 0.201 nan 8.290 nan 0.000 0.484 360 F N 0.163 120.047 119.950 -0.110 0.000 2.579 360 F HA 0.773 5.300 4.527 -0.000 0.000 0.324 360 F C -0.094 175.710 175.800 0.007 0.000 1.058 360 F CA -1.444 56.522 58.000 -0.056 0.000 0.944 360 F CB 2.114 41.050 39.000 -0.105 0.000 1.245 360 F HN -0.103 nan 8.300 nan 0.000 0.477 361 S N 0.911 116.790 115.700 0.297 0.000 2.543 361 S HA 0.460 4.930 4.470 -0.000 0.000 0.271 361 S C -1.060 173.681 174.600 0.235 0.000 1.148 361 S CA -0.797 57.588 58.200 0.308 0.000 0.914 361 S CB 1.916 65.388 63.200 0.453 0.000 1.096 361 S HN 0.498 nan 8.310 nan 0.000 0.471 362 R N 2.776 123.386 120.500 0.183 0.000 2.229 362 R HA 0.388 4.728 4.340 -0.000 0.000 0.328 362 R C 0.647 177.118 176.300 0.285 0.000 1.009 362 R CA -0.352 55.785 56.100 0.062 0.000 0.864 362 R CB 0.670 30.765 30.300 -0.343 0.000 1.085 362 R HN 0.608 nan 8.270 nan 0.000 0.453 363 L N 1.658 123.047 121.223 0.277 0.000 2.313 363 L HA 0.058 4.398 4.340 -0.000 0.000 0.214 363 L C 1.358 178.414 176.870 0.310 0.000 1.119 363 L CA 1.071 56.152 54.840 0.401 0.000 0.809 363 L CB -0.000 42.248 42.059 0.315 0.000 0.933 363 L HN 1.057 nan 8.230 nan 0.000 0.449 364 G N -0.186 108.739 108.800 0.208 0.000 2.131 364 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.223 364 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.223 364 G C 0.270 175.255 174.900 0.141 0.000 0.990 364 G CA -0.082 45.125 45.100 0.177 0.000 0.671 364 G HN 0.501 nan 8.290 nan 0.000 0.521 365 A N 0.524 123.427 122.820 0.139 0.000 2.354 365 A HA 0.793 5.113 4.320 -0.000 0.000 0.269 365 A C 1.013 178.643 177.584 0.078 0.000 1.109 365 A CA 0.914 53.018 52.037 0.112 0.000 0.800 365 A CB 0.372 19.437 19.000 0.108 0.000 1.045 365 A HN 1.787 nan 8.150 nan 0.000 0.489 366 T N 0.281 114.874 114.554 0.066 0.000 2.828 366 T HA 0.362 4.712 4.350 -0.000 0.000 0.290 366 T C -1.880 172.844 174.700 0.039 0.000 1.019 366 T CA -1.157 60.972 62.100 0.048 0.000 1.031 366 T CB 0.576 69.470 68.868 0.043 0.000 1.001 366 T HN 0.312 nan 8.240 nan 0.000 0.531 367 P HA -0.085 nan 4.420 nan 0.000 0.216 367 P C 1.482 178.794 177.300 0.020 0.000 1.153 367 P CA 1.162 64.273 63.100 0.020 0.000 0.858 367 P CB 0.065 31.774 31.700 0.015 0.000 0.789 368 E N -0.530 119.684 120.200 0.023 0.000 2.058 368 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 368 E C 2.158 178.776 176.600 0.030 0.000 0.997 368 E CA 1.172 57.586 56.400 0.023 0.000 0.801 368 E CB -0.323 29.392 29.700 0.025 0.000 0.746 368 E HN 0.412 nan 8.360 nan 0.000 0.450 369 Q N 0.051 119.875 119.800 0.040 0.000 2.119 369 Q HA -0.124 4.216 4.340 -0.000 0.000 0.201 369 Q C 2.346 178.374 176.000 0.047 0.000 0.972 369 Q CA 1.115 56.949 55.803 0.052 0.000 0.847 369 Q CB 0.078 28.854 28.738 0.064 0.000 0.903 369 Q HN 0.141 nan 8.270 nan 0.000 0.433 370 V N 1.408 121.343 119.914 0.035 0.000 2.295 370 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 370 V C 2.274 178.365 176.094 -0.004 0.000 1.049 370 V CA 2.066 64.377 62.300 0.020 0.000 1.024 370 V CB -0.515 31.317 31.823 0.015 0.000 0.648 370 V HN 0.332 nan 8.190 nan 0.000 0.447 371 K N 0.148 120.545 120.400 -0.006 0.000 2.097 371 K HA -0.220 4.099 4.320 -0.000 0.000 0.206 371 K C 2.377 178.968 176.600 -0.015 0.000 1.049 371 K CA 1.657 57.929 56.287 -0.025 0.000 0.933 371 K CB -0.159 32.333 32.500 -0.012 0.000 0.717 371 K HN 0.307 nan 8.250 nan 0.000 0.442 372 R N 0.579 121.091 120.500 0.020 0.000 2.092 372 R HA -0.035 4.305 4.340 -0.000 0.000 0.231 372 R C 2.167 178.528 176.300 0.103 0.000 1.119 372 R CA 1.230 57.358 56.100 0.047 0.000 0.970 372 R CB -0.143 30.197 30.300 0.066 0.000 0.864 372 R HN 0.247 nan 8.270 nan 0.000 0.440 373 I N 0.763 121.403 120.570 0.116 0.000 2.252 373 I HA -0.279 3.890 4.170 -0.000 0.000 0.245 373 I C 2.575 178.784 176.117 0.153 0.000 1.102 373 I CA 1.295 62.716 61.300 0.202 0.000 1.385 373 I CB -0.296 37.755 38.000 0.084 0.000 1.064 373 I HN 0.228 nan 8.210 nan 0.000 0.414 374 K N 1.239 121.625 120.400 -0.023 0.000 2.025 374 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 374 K C 1.962 178.488 176.600 -0.123 0.000 1.049 374 K CA 1.576 57.743 56.287 -0.199 0.000 0.933 374 K CB 0.003 32.238 32.500 -0.442 0.000 0.714 374 K HN 0.323 nan 8.250 nan 0.000 0.438 375 E N 0.200 120.350 120.200 -0.082 0.000 2.072 375 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 375 E C 1.936 178.480 176.600 -0.093 0.000 0.985 375 E CA 1.271 57.631 56.400 -0.067 0.000 0.801 375 E CB 0.093 29.762 29.700 -0.052 0.000 0.750 375 E HN 0.430 nan 8.360 nan 0.000 0.452 376 E N -0.653 119.473 120.200 -0.124 0.000 2.190 376 E HA -0.023 4.327 4.350 -0.000 0.000 0.191 376 E C 1.043 177.259 176.600 -0.640 0.000 0.978 376 E CA 0.576 56.745 56.400 -0.385 0.000 0.839 376 E CB 0.236 29.643 29.700 -0.488 0.000 0.787 376 E HN 0.195 nan 8.360 nan 0.000 0.473 377 F N -1.152 118.796 119.950 -0.005 0.000 2.706 377 F HA 0.325 4.852 4.527 -0.000 0.000 0.313 377 F C 1.395 177.220 175.800 0.042 0.000 1.096 377 F CA 0.223 58.231 58.000 0.014 0.000 1.219 377 F CB 1.306 40.312 39.000 0.010 0.000 1.051 377 F HN 0.013 nan 8.300 nan 0.000 0.568 378 G N 1.666 110.561 108.800 0.158 0.000 2.166 378 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 378 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 378 G C 0.229 175.332 174.900 0.338 0.000 0.986 378 G CA 0.160 45.387 45.100 0.211 0.000 0.683 378 G HN 0.339 nan 8.290 nan 0.000 0.527 379 I N 0.214 120.930 120.570 0.242 0.000 2.365 379 I HA 0.468 4.638 4.170 -0.000 0.000 0.291 379 I C 0.066 176.302 176.117 0.198 0.000 1.004 379 I CA -0.958 60.500 61.300 0.264 0.000 1.311 379 I CB 0.738 38.831 38.000 0.154 0.000 1.401 379 I HN -0.022 nan 8.210 nan 0.000 0.491 380 Y N 6.698 127.084 120.300 0.143 0.000 2.409 380 Y HA 0.684 5.234 4.550 -0.000 0.000 0.339 380 Y C 0.300 176.219 175.900 0.032 0.000 1.033 380 Y CA -0.835 57.328 58.100 0.105 0.000 1.094 380 Y CB 1.752 40.301 38.460 0.148 0.000 1.210 380 Y HN 0.485 nan 8.280 nan 0.000 0.456 381 M N -0.321 119.365 119.600 0.143 0.000 2.813 381 M HA 0.721 5.200 4.480 -0.000 0.000 0.270 381 M C -1.767 174.565 176.300 0.054 0.000 1.267 381 M CA -1.243 54.105 55.300 0.080 0.000 0.822 381 M CB 1.322 33.959 32.600 0.062 0.000 1.671 381 M HN 0.148 nan 8.290 nan 0.000 0.468 382 V N 1.729 121.653 119.914 0.017 0.000 2.811 382 V HA 0.223 4.343 4.120 -0.000 0.000 0.302 382 V C 1.613 177.705 176.094 -0.003 0.000 1.063 382 V CA 0.887 63.183 62.300 -0.007 0.000 1.088 382 V CB 0.935 32.725 31.823 -0.056 0.000 0.982 382 V HN 1.099 nan 8.190 nan 0.000 0.485 383 G N 2.286 111.084 108.800 -0.004 0.000 2.499 383 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.221 383 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.221 383 G C 0.872 175.769 174.900 -0.006 0.000 1.109 383 G CA 0.903 46.002 45.100 -0.002 0.000 0.749 383 G HN 0.960 nan 8.290 nan 0.000 0.568 384 D N -0.286 120.100 120.400 -0.023 0.000 2.319 384 D HA 0.008 4.648 4.640 -0.000 0.000 0.230 384 D C 1.305 177.591 176.300 -0.023 0.000 1.094 384 D CA 0.852 54.834 54.000 -0.031 0.000 0.856 384 D CB -0.583 40.180 40.800 -0.062 0.000 0.915 384 D HN 0.533 nan 8.370 nan 0.000 0.517 385 S N -1.228 114.472 115.700 0.001 0.000 3.593 385 S HA -0.298 4.172 4.470 -0.000 0.000 0.301 385 S C 0.227 174.846 174.600 0.032 0.000 1.209 385 S CA 0.339 58.558 58.200 0.031 0.000 0.878 385 S CB -2.581 60.657 63.200 0.064 0.000 1.000 385 S HN 0.675 nan 8.310 nan 0.000 0.578 386 R N 1.357 121.851 120.500 -0.010 0.000 2.265 386 R HA 0.683 5.023 4.340 -0.000 0.000 0.314 386 R C 0.489 176.813 176.300 0.039 0.000 1.053 386 R CA -0.209 55.879 56.100 -0.019 0.000 0.931 386 R CB 0.306 30.521 30.300 -0.140 0.000 1.024 386 R HN 0.717 nan 8.270 nan 0.000 0.457 387 I N 0.794 121.436 120.570 0.120 0.000 2.740 387 I HA 0.436 4.606 4.170 -0.000 0.000 0.303 387 I C -0.791 175.482 176.117 0.260 0.000 1.044 387 I CA -1.155 60.236 61.300 0.151 0.000 1.064 387 I CB 2.074 40.149 38.000 0.125 0.000 1.249 387 I HN 0.411 nan 8.210 nan 0.000 0.433 388 N N 4.996 123.835 118.700 0.231 0.000 2.439 388 N HA 0.271 5.011 4.740 -0.000 0.000 0.249 388 N C 0.812 176.370 175.510 0.081 0.000 1.003 388 N CA -0.472 52.709 53.050 0.218 0.000 0.942 388 N CB 1.205 39.813 38.487 0.202 0.000 1.115 388 N HN 0.700 nan 8.380 nan 0.000 0.505 389 I N 2.720 123.321 120.570 0.051 0.000 2.248 389 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 389 I C 2.144 178.272 176.117 0.018 0.000 1.107 389 I CA 1.044 62.367 61.300 0.039 0.000 1.373 389 I CB -1.579 36.446 38.000 0.043 0.000 1.055 389 I HN 0.587 nan 8.210 nan 0.000 0.418 390 A N 0.768 123.586 122.820 -0.003 0.000 2.024 390 A HA -0.090 4.230 4.320 -0.000 0.000 0.220 390 A C 2.375 179.904 177.584 -0.093 0.000 1.164 390 A CA 1.682 53.689 52.037 -0.050 0.000 0.643 390 A CB -1.177 17.751 19.000 -0.120 0.000 0.806 390 A HN 0.469 nan 8.150 nan 0.000 0.451 391 G N -1.388 107.380 108.800 -0.053 0.000 2.848 391 G HA2 0.314 4.274 3.960 -0.000 0.000 0.208 391 G HA3 0.314 4.274 3.960 -0.000 0.000 0.208 391 G C 0.470 175.355 174.900 -0.025 0.000 1.152 391 G CA -0.040 45.030 45.100 -0.049 0.000 0.789 391 G HN 0.279 nan 8.290 nan 0.000 0.531 392 L N 0.835 122.049 121.223 -0.014 0.000 2.399 392 L HA 0.506 4.846 4.340 -0.000 0.000 0.265 392 L C 0.015 176.878 176.870 -0.012 0.000 1.089 392 L CA -0.388 54.449 54.840 -0.006 0.000 0.802 392 L CB 1.062 43.121 42.059 0.001 0.000 1.180 392 L HN 0.481 nan 8.230 nan 0.000 0.454 393 N N -2.038 116.656 118.700 -0.009 0.000 3.179 393 N HA 0.105 4.845 4.740 -0.000 0.000 0.250 393 N C 0.010 175.515 175.510 -0.009 0.000 1.507 393 N CA -0.613 52.431 53.050 -0.010 0.000 0.883 393 N CB 0.197 38.675 38.487 -0.015 0.000 1.435 393 N HN 0.268 nan 8.380 nan 0.000 0.532 394 D N -0.876 119.519 120.400 -0.009 0.000 2.228 394 D HA -0.111 4.529 4.640 -0.000 0.000 0.203 394 D C 0.510 176.805 176.300 -0.008 0.000 0.988 394 D CA 1.510 55.505 54.000 -0.009 0.000 0.864 394 D CB -0.136 40.660 40.800 -0.008 0.000 0.928 394 D HN 0.595 nan 8.370 nan 0.000 0.469 395 N N -1.909 116.789 118.700 -0.005 0.000 2.439 395 N HA -0.031 4.709 4.740 -0.000 0.000 0.176 395 N C 1.596 177.109 175.510 0.004 0.000 1.029 395 N CA 1.101 54.151 53.050 0.001 0.000 0.886 395 N CB 0.304 38.793 38.487 0.004 0.000 1.057 395 N HN 0.140 nan 8.380 nan 0.000 0.437 396 T N -0.939 113.618 114.554 0.004 0.000 3.014 396 T HA 0.145 4.495 4.350 -0.000 0.000 0.263 396 T C 1.838 176.533 174.700 -0.009 0.000 1.078 396 T CA 0.272 62.377 62.100 0.008 0.000 1.135 396 T CB -0.298 68.580 68.868 0.017 0.000 0.895 396 T HN 0.058 nan 8.240 nan 0.000 0.480 397 I N 2.199 122.758 120.570 -0.019 0.000 2.163 397 I HA -0.089 4.081 4.170 -0.000 0.000 0.243 397 I C -0.573 175.511 176.117 -0.055 0.000 1.085 397 I CA 1.326 62.603 61.300 -0.037 0.000 1.347 397 I CB -1.080 36.899 38.000 -0.035 0.000 1.044 397 I HN 0.223 nan 8.210 nan 0.000 0.408 398 P HA -0.138 nan 4.420 nan 0.000 0.217 398 P C 1.771 179.033 177.300 -0.062 0.000 1.150 398 P CA 1.491 64.561 63.100 -0.049 0.000 0.832 398 P CB 0.002 31.686 31.700 -0.026 0.000 0.787 399 I N -1.447 119.099 120.570 -0.041 0.000 2.202 399 I HA -0.197 3.973 4.170 -0.000 0.000 0.242 399 I C 2.438 178.480 176.117 -0.125 0.000 1.091 399 I CA 1.178 62.454 61.300 -0.040 0.000 1.368 399 I CB -0.730 37.283 38.000 0.023 0.000 1.058 399 I HN -0.070 nan 8.210 nan 0.000 0.410 400 L N 0.916 122.077 121.223 -0.105 0.000 2.017 400 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 400 L C 2.843 179.581 176.870 -0.220 0.000 1.073 400 L CA 1.867 56.623 54.840 -0.141 0.000 0.745 400 L CB -0.436 41.574 42.059 -0.083 0.000 0.894 400 L HN 0.280 nan 8.230 nan 0.000 0.432 401 A N -0.014 122.687 122.820 -0.199 0.000 1.865 401 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 401 A C 2.417 179.835 177.584 -0.276 0.000 1.191 401 A CA 1.929 53.818 52.037 -0.247 0.000 0.623 401 A CB -0.795 18.092 19.000 -0.188 0.000 0.826 401 A HN 0.434 nan 8.150 nan 0.000 0.444 402 R N -0.174 120.183 120.500 -0.239 0.000 2.091 402 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 402 R C 2.291 178.317 176.300 -0.456 0.000 1.136 402 R CA 1.718 57.668 56.100 -0.250 0.000 0.959 402 R CB -0.588 29.621 30.300 -0.152 0.000 0.856 402 R HN 0.459 nan 8.270 nan 0.000 0.437 403 A N 1.240 123.621 122.820 -0.732 0.000 1.902 403 A HA -0.132 4.187 4.320 -0.000 0.000 0.217 403 A C 2.301 179.557 177.584 -0.546 0.000 1.181 403 A CA 1.386 52.699 52.037 -1.207 0.000 0.623 403 A CB -0.497 17.866 19.000 -1.061 0.000 0.818 403 A HN 0.351 nan 8.150 nan 0.000 0.443 404 I N -0.970 119.382 120.570 -0.364 0.000 2.163 404 I HA -0.267 3.903 4.170 -0.000 0.000 0.243 404 I C 2.295 178.308 176.117 -0.173 0.000 1.085 404 I CA 1.353 62.511 61.300 -0.238 0.000 1.347 404 I CB -0.292 37.502 38.000 -0.343 0.000 1.044 404 I HN 0.252 nan 8.210 nan 0.000 0.408 405 I N 0.631 121.071 120.570 -0.216 0.000 2.252 405 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 405 I C 2.435 178.532 176.117 -0.033 0.000 1.102 405 I CA 1.465 62.707 61.300 -0.097 0.000 1.385 405 I CB -0.380 37.556 38.000 -0.106 0.000 1.064 405 I HN 0.111 nan 8.210 nan 0.000 0.414 406 E N -0.054 120.105 120.200 -0.068 0.000 2.110 406 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 406 E C 2.112 178.772 176.600 0.100 0.000 0.988 406 E CA 1.041 57.469 56.400 0.047 0.000 0.804 406 E CB -0.084 29.707 29.700 0.151 0.000 0.745 406 E HN 0.281 nan 8.360 nan 0.000 0.458 407 V N -0.630 119.329 119.914 0.075 0.000 3.380 407 V HA 0.109 4.229 4.120 -0.000 0.000 0.268 407 V C 1.219 177.362 176.094 0.082 0.000 1.168 407 V CA 0.753 63.115 62.300 0.105 0.000 1.156 407 V CB -0.606 31.279 31.823 0.103 0.000 0.785 407 V HN 0.469 nan 8.190 nan 0.000 0.487 408 G N 0.602 109.448 108.800 0.076 0.000 2.291 408 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.271 408 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.271 408 G C -0.062 174.908 174.900 0.116 0.000 1.099 408 G CA 0.184 45.337 45.100 0.090 0.000 0.919 408 G HN 0.332 nan 8.290 nan 0.000 0.496 409 V N 0.000 120.012 119.914 0.163 0.000 2.409 409 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 409 V CA 0.000 62.437 62.300 0.228 0.000 1.235 409 V CB 0.000 31.990 31.823 0.278 0.000 1.184 409 V HN 0.000 nan 8.190 nan 0.000 0.556