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 2bz4_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKRAVITGLG IVSSIGNNQQ EVLASLREGR SGITFSQELK DSGMRSHVWG DATA SEQUENCE NVKLDTTGLI DRKVVRFMSD ASIYAFLSME QAIADAGLSP EAYQNNPRVG DATA SEQUENCE LIAGSGGGSP RFQVFGADAM RGPRGLKAVG PYVVTKAMAS GVSACLATPF DATA SEQUENCE KIHGVNYSIS SACATSAHCI GNAVEQIQLG KQDIVFAGGG EELCWEMACE DATA SEQUENCE FDAMGALSTK YNDTPEKASR TYDAHRDGFV IAGGGGMVVV EELEHALARG DATA SEQUENCE AHIYAEIVGY GATSDGADMX XXSGEGAVRC MKMAMHGVDT PIDYLNSQGT DATA SEQUENCE STPVGDVKEL AAIREVFGDK SPAISATKAM TGHSLGAAGV QEAIYSLLML DATA SEQUENCE EHGFIAPSIN IEELDEQAAG LNIVTETTDR ELTTVMSNSF GFGGTNATLV DATA SEQUENCE MRKLKD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 K N 1.723 122.128 120.400 0.009 0.000 2.276 2 K HA 0.439 4.759 4.320 -0.000 0.000 0.259 2 K C -0.554 176.047 176.600 0.002 0.000 1.001 2 K CA -0.068 56.221 56.287 0.004 0.000 0.927 2 K CB 0.529 33.029 32.500 -0.000 0.000 0.969 2 K HN 0.665 nan 8.250 nan 0.000 0.490 3 R N 0.159 120.657 120.500 -0.002 0.000 2.540 3 R HA 0.534 4.874 4.340 -0.000 0.000 0.287 3 R C -0.451 175.838 176.300 -0.018 0.000 0.980 3 R CA -0.649 55.447 56.100 -0.006 0.000 0.966 3 R CB 1.654 31.951 30.300 -0.005 0.000 1.106 3 R HN 0.653 nan 8.270 nan 0.000 0.480 4 A N 2.028 124.833 122.820 -0.025 0.000 2.350 4 A HA 0.698 5.018 4.320 -0.000 0.000 0.324 4 A C -0.522 177.033 177.584 -0.048 0.000 1.118 4 A CA -0.666 51.343 52.037 -0.045 0.000 0.783 4 A CB 1.257 20.222 19.000 -0.058 0.000 1.236 4 A HN 0.536 nan 8.150 nan 0.000 0.457 5 V N -0.503 119.375 119.914 -0.060 0.000 3.130 5 V HA 0.707 4.827 4.120 -0.000 0.000 0.310 5 V C -0.905 175.147 176.094 -0.070 0.000 1.158 5 V CA -1.032 61.234 62.300 -0.057 0.000 1.029 5 V CB 1.874 33.666 31.823 -0.051 0.000 1.057 5 V HN 0.629 nan 8.190 nan 0.000 0.436 6 I N 2.936 123.476 120.570 -0.049 0.000 2.307 6 I HA 0.380 4.550 4.170 -0.000 0.000 0.289 6 I C 1.232 177.376 176.117 0.044 0.000 1.021 6 I CA 0.248 61.525 61.300 -0.039 0.000 1.224 6 I CB 1.015 38.983 38.000 -0.054 0.000 1.376 6 I HN 1.042 nan 8.210 nan 0.000 0.470 7 T N 1.355 115.914 114.554 0.010 0.000 3.054 7 T HA 0.465 4.815 4.350 -0.000 0.000 0.255 7 T C 0.616 175.405 174.700 0.149 0.000 1.035 7 T CA -0.238 61.882 62.100 0.034 0.000 0.941 7 T CB 0.418 69.268 68.868 -0.030 0.000 1.026 7 T HN 0.722 nan 8.240 nan 0.000 0.533 8 G N 1.250 110.148 108.800 0.163 0.000 2.579 8 G HA2 0.544 4.504 3.960 -0.000 0.000 0.292 8 G HA3 0.544 4.504 3.960 -0.000 0.000 0.292 8 G C -2.166 172.729 174.900 -0.009 0.000 1.484 8 G CA -0.931 44.273 45.100 0.173 0.000 0.813 8 G HN 0.674 nan 8.290 nan 0.000 0.515 9 L N -1.443 119.761 121.223 -0.032 0.000 2.518 9 L HA 1.037 5.377 4.340 -0.000 0.000 0.257 9 L C -0.102 176.727 176.870 -0.068 0.000 0.980 9 L CA -0.820 53.942 54.840 -0.129 0.000 0.837 9 L CB 1.762 43.640 42.059 -0.302 0.000 1.410 9 L HN 1.288 nan 8.230 nan 0.000 0.410 10 G N 1.000 109.753 108.800 -0.078 0.000 2.667 10 G HA2 0.798 4.758 3.960 -0.000 0.000 0.298 10 G HA3 0.798 4.758 3.960 -0.000 0.000 0.298 10 G C -1.990 172.877 174.900 -0.056 0.000 1.377 10 G CA -0.702 44.368 45.100 -0.050 0.000 0.964 10 G HN 1.014 nan 8.290 nan 0.000 0.493 11 I N 0.685 121.237 120.570 -0.029 0.000 2.787 11 I HA 0.589 4.759 4.170 -0.000 0.000 0.294 11 I C -1.534 174.578 176.117 -0.009 0.000 1.365 11 I CA -0.947 60.335 61.300 -0.031 0.000 1.029 11 I CB 2.358 40.334 38.000 -0.040 0.000 1.313 11 I HN 0.339 nan 8.210 nan 0.000 0.431 12 V N 6.377 126.274 119.914 -0.027 0.000 2.445 12 V HA 0.514 4.634 4.120 -0.000 0.000 0.283 12 V C -0.276 175.744 176.094 -0.124 0.000 1.014 12 V CA -0.226 62.038 62.300 -0.060 0.000 0.852 12 V CB 1.222 33.019 31.823 -0.043 0.000 1.021 12 V HN 0.826 nan 8.190 nan 0.000 0.435 13 S N 2.189 117.842 115.700 -0.077 0.000 2.740 13 S HA 0.478 4.948 4.470 -0.000 0.000 0.300 13 S C 1.129 175.682 174.600 -0.079 0.000 1.147 13 S CA 0.064 58.225 58.200 -0.065 0.000 0.871 13 S CB 1.764 65.014 63.200 0.084 0.000 1.173 13 S HN 0.844 nan 8.310 nan 0.000 0.510 14 S N 0.129 115.790 115.700 -0.065 0.000 2.507 14 S HA -0.043 4.427 4.470 -0.000 0.000 0.235 14 S C 1.316 175.895 174.600 -0.035 0.000 0.988 14 S CA 0.873 59.033 58.200 -0.067 0.000 0.944 14 S CB -1.128 62.042 63.200 -0.050 0.000 0.762 14 S HN 0.947 nan 8.310 nan 0.000 0.526 15 I N -2.642 117.916 120.570 -0.020 0.000 3.927 15 I HA 0.685 4.855 4.170 -0.000 0.000 0.332 15 I C 0.499 176.608 176.117 -0.014 0.000 1.485 15 I CA -0.485 60.797 61.300 -0.030 0.000 1.131 15 I CB 0.228 38.182 38.000 -0.076 0.000 1.092 15 I HN 0.259 nan 8.210 nan 0.000 0.410 16 G N 1.134 109.931 108.800 -0.005 0.000 2.351 16 G HA2 0.020 3.980 3.960 -0.000 0.000 0.296 16 G HA3 0.020 3.980 3.960 -0.000 0.000 0.296 16 G C -0.793 174.107 174.900 0.001 0.000 1.685 16 G CA -0.655 44.447 45.100 0.003 0.000 0.936 16 G HN 0.017 nan 8.290 nan 0.000 0.714 17 N N 0.081 118.782 118.700 0.001 0.000 2.336 17 N HA 0.091 4.831 4.740 -0.000 0.000 0.189 17 N C 0.332 175.853 175.510 0.018 0.000 1.113 17 N CA 0.726 53.778 53.050 0.003 0.000 0.858 17 N CB 0.308 38.801 38.487 0.009 0.000 0.970 17 N HN 0.819 nan 8.380 nan 0.000 0.471 18 N N -1.772 116.942 118.700 0.023 0.000 3.046 18 N HA 0.004 4.744 4.740 -0.000 0.000 0.243 18 N C 0.372 175.907 175.510 0.041 0.000 1.452 18 N CA -0.726 52.342 53.050 0.030 0.000 0.882 18 N CB 0.581 39.087 38.487 0.030 0.000 1.425 18 N HN -0.171 nan 8.380 nan 0.000 0.517 19 Q N -0.949 118.881 119.800 0.051 0.000 2.226 19 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 19 Q C 0.720 176.758 176.000 0.064 0.000 0.975 19 Q CA 1.493 57.340 55.803 0.073 0.000 0.866 19 Q CB -0.256 28.537 28.738 0.091 0.000 0.915 19 Q HN 0.620 nan 8.270 nan 0.000 0.440 20 Q N 1.270 121.096 119.800 0.042 0.000 2.046 20 Q HA -0.116 4.224 4.340 -0.000 0.000 0.200 20 Q C 1.785 177.779 176.000 -0.010 0.000 0.975 20 Q CA 2.013 57.823 55.803 0.010 0.000 0.836 20 Q CB 0.011 28.755 28.738 0.009 0.000 0.896 20 Q HN 0.588 nan 8.270 nan 0.000 0.428 21 E N -0.486 119.715 120.200 0.002 0.000 2.072 21 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 21 E C 2.001 178.596 176.600 -0.008 0.000 0.985 21 E CA 1.186 57.581 56.400 -0.008 0.000 0.801 21 E CB 0.008 29.707 29.700 -0.001 0.000 0.750 21 E HN 0.111 nan 8.360 nan 0.000 0.452 22 V N 1.675 121.604 119.914 0.024 0.000 2.295 22 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 22 V C 2.351 178.458 176.094 0.023 0.000 1.049 22 V CA 1.464 63.791 62.300 0.045 0.000 1.024 22 V CB -0.450 31.460 31.823 0.144 0.000 0.648 22 V HN 0.230 nan 8.190 nan 0.000 0.447 23 L N 1.018 122.256 121.223 0.025 0.000 2.012 23 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 23 L C 2.434 179.226 176.870 -0.130 0.000 1.073 23 L CA 2.525 57.351 54.840 -0.024 0.000 0.748 23 L CB -1.045 40.946 42.059 -0.114 0.000 0.891 23 L HN 0.233 nan 8.230 nan 0.000 0.431 24 A N -1.626 121.121 122.820 -0.121 0.000 1.902 24 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 24 A C 2.379 179.894 177.584 -0.116 0.000 1.181 24 A CA 1.930 53.885 52.037 -0.137 0.000 0.623 24 A CB -0.955 17.987 19.000 -0.097 0.000 0.818 24 A HN 0.540 nan 8.150 nan 0.000 0.443 25 S N -0.056 115.595 115.700 -0.082 0.000 2.368 25 S HA -0.095 4.375 4.470 -0.000 0.000 0.225 25 S C 1.827 176.378 174.600 -0.082 0.000 1.030 25 S CA 1.457 59.611 58.200 -0.076 0.000 0.999 25 S CB -0.458 62.698 63.200 -0.073 0.000 0.844 25 S HN 0.510 nan 8.310 nan 0.000 0.459 26 L N 0.744 121.927 121.223 -0.068 0.000 2.046 26 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 26 L C 2.704 179.587 176.870 0.022 0.000 1.077 26 L CA 1.244 56.089 54.840 0.007 0.000 0.747 26 L CB -0.409 41.756 42.059 0.178 0.000 0.896 26 L HN 0.208 nan 8.230 nan 0.000 0.432 27 R N 0.237 120.632 120.500 -0.176 0.000 2.115 27 R HA -0.165 4.175 4.340 -0.000 0.000 0.230 27 R C 1.926 178.134 176.300 -0.152 0.000 1.111 27 R CA 1.527 57.435 56.100 -0.320 0.000 0.976 27 R CB -0.046 29.946 30.300 -0.513 0.000 0.870 27 R HN 0.568 nan 8.270 nan 0.000 0.445 28 E N -0.972 119.161 120.200 -0.111 0.000 2.481 28 E HA 0.106 4.456 4.350 -0.000 0.000 0.198 28 E C 0.605 177.178 176.600 -0.045 0.000 1.027 28 E CA 0.411 56.767 56.400 -0.073 0.000 0.900 28 E CB 0.647 30.305 29.700 -0.070 0.000 0.993 28 E HN 0.186 nan 8.360 nan 0.000 0.482 29 G N 2.357 111.134 108.800 -0.039 0.000 2.273 29 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.280 29 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.280 29 G C -0.050 174.830 174.900 -0.034 0.000 1.047 29 G CA 0.484 45.567 45.100 -0.029 0.000 0.869 29 G HN 0.366 nan 8.290 nan 0.000 0.502 30 R N 0.298 120.772 120.500 -0.043 0.000 2.442 30 R HA 0.437 4.777 4.340 -0.000 0.000 0.291 30 R C 0.750 177.031 176.300 -0.033 0.000 1.069 30 R CA 0.345 56.425 56.100 -0.033 0.000 1.022 30 R CB 0.456 30.735 30.300 -0.036 0.000 0.976 30 R HN 0.282 nan 8.270 nan 0.000 0.443 31 S N 2.033 117.724 115.700 -0.014 0.000 2.545 31 S HA 0.261 4.731 4.470 -0.000 0.000 0.275 31 S C 0.826 175.430 174.600 0.006 0.000 1.299 31 S CA -0.247 57.950 58.200 -0.005 0.000 1.048 31 S CB 1.270 64.477 63.200 0.012 0.000 0.938 31 S HN 0.781 nan 8.310 nan 0.000 0.496 32 G N 4.161 112.966 108.800 0.008 0.000 3.393 32 G HA2 0.249 4.209 3.960 -0.000 0.000 0.255 32 G HA3 0.249 4.209 3.960 -0.000 0.000 0.255 32 G C 0.068 175.001 174.900 0.055 0.000 1.097 32 G CA -0.260 44.850 45.100 0.017 0.000 0.780 32 G HN 0.610 nan 8.290 nan 0.000 0.540 33 I N 2.446 123.064 120.570 0.080 0.000 2.396 33 I HA 0.422 4.592 4.170 -0.000 0.000 0.292 33 I C 0.617 176.839 176.117 0.175 0.000 0.999 33 I CA -0.358 61.026 61.300 0.139 0.000 1.310 33 I CB 0.647 38.721 38.000 0.123 0.000 1.404 33 I HN 0.090 nan 8.210 nan 0.000 0.496 34 T N 2.482 117.196 114.554 0.267 0.000 2.838 34 T HA 0.542 4.892 4.350 -0.000 0.000 0.292 34 T C -0.528 174.339 174.700 0.278 0.000 1.113 34 T CA -0.718 61.546 62.100 0.274 0.000 1.008 34 T CB 1.746 70.785 68.868 0.285 0.000 1.259 34 T HN 0.206 nan 8.240 nan 0.000 0.520 35 F N 1.478 121.487 119.950 0.098 0.000 2.459 35 F HA 0.579 5.106 4.527 -0.000 0.000 0.346 35 F C 0.437 176.166 175.800 -0.117 0.000 1.128 35 F CA -0.108 57.894 58.000 0.003 0.000 1.268 35 F CB 1.016 40.024 39.000 0.013 0.000 1.161 35 F HN 0.691 nan 8.300 nan 0.000 0.583 36 S N 4.545 119.426 115.700 -1.364 0.000 2.640 36 S HA 0.201 4.671 4.470 -0.000 0.000 0.320 36 S C 0.411 174.200 174.600 -1.350 0.000 1.097 36 S CA -0.662 56.712 58.200 -1.378 0.000 1.092 36 S CB 1.323 63.229 63.200 -2.156 0.000 0.988 36 S HN 0.862 nan 8.310 nan 0.000 0.470 37 Q N 3.348 122.704 119.800 -0.740 0.000 2.167 37 Q HA -0.051 4.289 4.340 -0.000 0.000 0.202 37 Q C 1.718 177.487 176.000 -0.385 0.000 0.970 37 Q CA 2.111 57.684 55.803 -0.383 0.000 0.855 37 Q CB -0.134 28.583 28.738 -0.036 0.000 0.911 37 Q HN 0.906 nan 8.270 nan 0.000 0.438 38 E N -0.394 119.573 120.200 -0.390 0.000 2.023 38 E HA -0.205 4.145 4.350 -0.000 0.000 0.196 38 E C 1.851 178.261 176.600 -0.315 0.000 1.003 38 E CA 1.464 57.709 56.400 -0.259 0.000 0.809 38 E CB -0.237 29.408 29.700 -0.091 0.000 0.755 38 E HN 0.444 nan 8.360 nan 0.000 0.449 39 L N 0.710 121.656 121.223 -0.463 0.000 2.042 39 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 39 L C 2.880 179.563 176.870 -0.312 0.000 1.076 39 L CA 1.679 56.341 54.840 -0.296 0.000 0.749 39 L CB -0.585 41.268 42.059 -0.342 0.000 0.893 39 L HN 0.189 nan 8.230 nan 0.000 0.432 40 K N 0.196 120.273 120.400 -0.538 0.000 2.026 40 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 40 K C 1.652 178.021 176.600 -0.385 0.000 1.048 40 K CA 1.788 57.655 56.287 -0.701 0.000 0.929 40 K CB -0.008 32.004 32.500 -0.813 0.000 0.713 40 K HN 0.245 nan 8.250 nan 0.000 0.439 41 D N 0.247 120.456 120.400 -0.319 0.000 2.264 41 D HA -0.110 4.530 4.640 -0.000 0.000 0.208 41 D C 1.848 177.961 176.300 -0.312 0.000 0.966 41 D CA 1.354 55.198 54.000 -0.260 0.000 0.864 41 D CB -0.017 40.648 40.800 -0.226 0.000 0.933 41 D HN 0.360 nan 8.370 nan 0.000 0.499 42 S N -0.693 114.786 115.700 -0.369 0.000 2.515 42 S HA 0.134 4.604 4.470 -0.000 0.000 0.231 42 S C 1.748 176.185 174.600 -0.272 0.000 0.987 42 S CA 0.919 58.826 58.200 -0.488 0.000 0.936 42 S CB 0.193 63.111 63.200 -0.471 0.000 0.766 42 S HN 0.304 nan 8.310 nan 0.000 0.528 43 G N 0.532 109.227 108.800 -0.174 0.000 2.159 43 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.227 43 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.227 43 G C -0.009 174.890 174.900 -0.003 0.000 0.986 43 G CA 0.100 45.150 45.100 -0.083 0.000 0.651 43 G HN 0.488 nan 8.290 nan 0.000 0.523 44 M N -0.493 119.119 119.600 0.021 0.000 2.202 44 M HA 0.426 4.906 4.480 -0.000 0.000 0.316 44 M C 1.850 178.258 176.300 0.181 0.000 1.138 44 M CA -0.047 55.308 55.300 0.092 0.000 1.151 44 M CB 0.581 33.242 32.600 0.102 0.000 1.422 44 M HN 0.156 nan 8.290 nan 0.000 0.471 45 R N -0.333 120.221 120.500 0.090 0.000 2.156 45 R HA 0.094 4.434 4.340 -0.000 0.000 0.207 45 R C 0.498 176.674 176.300 -0.206 0.000 1.040 45 R CA 0.266 56.355 56.100 -0.017 0.000 1.013 45 R CB 0.207 30.486 30.300 -0.035 0.000 0.931 45 R HN 0.571 nan 8.270 nan 0.000 0.465 46 S N 0.597 116.263 115.700 -0.057 0.000 2.439 46 S HA 0.112 4.582 4.470 -0.000 0.000 0.282 46 S C -0.069 174.558 174.600 0.046 0.000 1.170 46 S CA -0.559 57.594 58.200 -0.079 0.000 1.054 46 S CB 0.275 63.450 63.200 -0.042 0.000 0.956 46 S HN 0.341 nan 8.310 nan 0.000 0.490 47 H N 3.012 122.023 119.070 -0.099 0.000 2.486 47 H HA 0.332 4.888 4.556 -0.000 0.000 0.284 47 H C 0.044 175.152 175.328 -0.367 0.000 1.103 47 H CA -0.615 55.265 56.048 -0.281 0.000 1.089 47 H CB 0.469 30.136 29.762 -0.159 0.000 1.603 47 H HN 0.465 nan 8.280 nan 0.000 0.557 48 V N -1.737 118.129 119.914 -0.080 0.000 2.914 48 V HA 0.632 4.752 4.120 -0.000 0.000 0.314 48 V C -1.275 174.892 176.094 0.121 0.000 1.084 48 V CA -0.926 61.364 62.300 -0.016 0.000 0.963 48 V CB 2.157 34.046 31.823 0.110 0.000 1.025 48 V HN 0.395 nan 8.190 nan 0.000 0.432 49 W N 1.181 122.498 121.300 0.029 0.000 3.005 49 W HA 0.812 5.472 4.660 -0.000 0.000 0.343 49 W C -0.241 176.304 176.519 0.044 0.000 1.243 49 W CA -1.719 55.650 57.345 0.039 0.000 1.186 49 W CB 0.840 30.319 29.460 0.031 0.000 1.453 49 W HN 1.018 nan 8.180 nan 0.000 0.575 50 G N 3.292 112.200 108.800 0.180 0.000 3.727 50 G HA2 0.254 4.214 3.960 -0.000 0.000 0.301 50 G HA3 0.254 4.214 3.960 -0.000 0.000 0.301 50 G C -0.163 174.602 174.900 -0.226 0.000 1.128 50 G CA -0.639 44.469 45.100 0.013 0.000 1.545 50 G HN 0.571 nan 8.290 nan 0.000 0.555 51 N N 0.405 118.840 118.700 -0.442 0.000 2.482 51 N HA 0.109 4.849 4.740 -0.000 0.000 0.260 51 N C -0.296 175.018 175.510 -0.327 0.000 1.236 51 N CA -0.379 52.285 53.050 -0.644 0.000 0.938 51 N CB 1.782 39.758 38.487 -0.852 0.000 1.128 51 N HN -0.074 nan 8.380 nan 0.000 0.448 52 V N 1.680 121.391 119.914 -0.339 0.000 2.432 52 V HA 0.084 4.204 4.120 -0.000 0.000 0.271 52 V C 0.492 176.504 176.094 -0.137 0.000 1.046 52 V CA -0.617 61.521 62.300 -0.270 0.000 0.945 52 V CB 0.493 32.030 31.823 -0.476 0.000 0.992 52 V HN 0.617 nan 8.190 nan 0.000 0.471 53 K N 6.183 126.535 120.400 -0.080 0.000 2.180 53 K HA 0.546 4.866 4.320 -0.000 0.000 0.250 53 K C -0.993 175.605 176.600 -0.003 0.000 1.135 53 K CA -0.421 55.854 56.287 -0.020 0.000 1.037 53 K CB 0.825 33.325 32.500 -0.001 0.000 1.624 53 K HN 0.443 nan 8.250 nan 0.000 0.382 54 L N 0.985 122.217 121.223 0.015 0.000 2.565 54 L HA 0.292 4.632 4.340 -0.000 0.000 0.261 54 L C -1.755 175.152 176.870 0.061 0.000 0.932 54 L CA -0.403 54.460 54.840 0.038 0.000 0.878 54 L CB 2.256 44.340 42.059 0.042 0.000 1.333 54 L HN 0.293 nan 8.230 nan 0.000 0.409 55 D N 2.101 122.532 120.400 0.053 0.000 2.393 55 D HA 0.223 4.863 4.640 -0.000 0.000 0.232 55 D C 1.021 177.354 176.300 0.054 0.000 1.192 55 D CA 0.491 54.521 54.000 0.051 0.000 0.882 55 D CB 1.227 42.050 40.800 0.039 0.000 1.038 55 D HN 0.693 nan 8.370 nan 0.000 0.499 56 T N -0.098 114.493 114.554 0.062 0.000 3.148 56 T HA -0.000 4.350 4.350 -0.000 0.000 0.253 56 T C 0.866 175.579 174.700 0.022 0.000 1.134 56 T CA -0.216 61.918 62.100 0.055 0.000 1.051 56 T CB -0.450 68.455 68.868 0.061 0.000 0.959 56 T HN 0.252 nan 8.240 nan 0.000 0.525 57 T N 2.688 117.252 114.554 0.017 0.000 2.800 57 T HA 0.365 4.715 4.350 -0.000 0.000 0.283 57 T C 1.506 176.206 174.700 -0.001 0.000 0.999 57 T CA 0.939 63.039 62.100 0.001 0.000 1.176 57 T CB -0.224 68.648 68.868 0.006 0.000 0.973 57 T HN 0.769 nan 8.240 nan 0.000 0.519 58 G N 2.941 111.730 108.800 -0.017 0.000 2.166 58 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.260 58 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.260 58 G C 0.796 175.693 174.900 -0.005 0.000 0.986 58 G CA 0.408 45.498 45.100 -0.017 0.000 0.683 58 G HN 0.722 nan 8.290 nan 0.000 0.527 59 L N -0.915 120.310 121.223 0.003 0.000 2.446 59 L HA 0.390 4.730 4.340 -0.000 0.000 0.219 59 L C 1.245 178.134 176.870 0.032 0.000 1.116 59 L CA 0.605 55.466 54.840 0.035 0.000 0.844 59 L CB 0.032 42.130 42.059 0.065 0.000 0.970 59 L HN 0.284 nan 8.230 nan 0.000 0.457 60 I N -1.014 119.527 120.570 -0.049 0.000 2.545 60 I HA 0.177 4.347 4.170 -0.000 0.000 0.292 60 I C -0.233 175.788 176.117 -0.160 0.000 1.040 60 I CA -0.879 60.328 61.300 -0.155 0.000 1.068 60 I CB 2.229 40.007 38.000 -0.371 0.000 1.251 60 I HN -0.140 nan 8.210 nan 0.000 0.424 61 D N 4.843 125.149 120.400 -0.157 0.000 2.571 61 D HA -0.072 4.568 4.640 -0.000 0.000 0.231 61 D C 1.382 177.594 176.300 -0.145 0.000 1.133 61 D CA 0.351 54.279 54.000 -0.121 0.000 0.862 61 D CB 1.095 41.832 40.800 -0.105 0.000 1.179 61 D HN 0.641 nan 8.370 nan 0.000 0.474 62 R N 3.544 123.977 120.500 -0.112 0.000 2.105 62 R HA -0.146 4.194 4.340 -0.000 0.000 0.239 62 R C 1.489 177.700 176.300 -0.148 0.000 1.135 62 R CA 1.092 57.114 56.100 -0.130 0.000 0.967 62 R CB -0.170 30.071 30.300 -0.099 0.000 0.861 62 R HN 0.331 nan 8.270 nan 0.000 0.442 63 K N 0.633 120.976 120.400 -0.095 0.000 2.439 63 K HA 0.024 4.344 4.320 -0.000 0.000 0.197 63 K C 1.612 178.228 176.600 0.026 0.000 1.041 63 K CA 0.757 57.020 56.287 -0.039 0.000 0.970 63 K CB 0.407 32.911 32.500 0.007 0.000 0.773 63 K HN 0.103 nan 8.250 nan 0.000 0.479 64 V N -0.401 119.469 119.914 -0.074 0.000 2.690 64 V HA -0.067 4.053 4.120 -0.000 0.000 0.240 64 V C 1.768 177.772 176.094 -0.150 0.000 1.078 64 V CA 0.590 62.831 62.300 -0.099 0.000 1.102 64 V CB 0.562 32.228 31.823 -0.261 0.000 0.800 64 V HN 0.028 nan 8.190 nan 0.000 0.479 65 V N 2.516 122.278 119.914 -0.253 0.000 3.141 65 V HA -0.152 3.968 4.120 -0.000 0.000 0.265 65 V C 2.665 178.585 176.094 -0.291 0.000 1.126 65 V CA 1.926 64.059 62.300 -0.279 0.000 1.141 65 V CB -0.624 31.040 31.823 -0.266 0.000 0.743 65 V HN 0.702 nan 8.190 nan 0.000 0.492 66 R N -1.251 119.023 120.500 -0.377 0.000 2.189 66 R HA -0.068 4.272 4.340 -0.000 0.000 0.223 66 R C 1.740 177.533 176.300 -0.845 0.000 1.092 66 R CA 1.827 57.508 56.100 -0.698 0.000 0.989 66 R CB -0.578 29.100 30.300 -1.037 0.000 0.876 66 R HN 0.496 nan 8.270 nan 0.000 0.457 67 F N 1.606 121.314 119.950 -0.402 0.000 2.746 67 F HA 0.302 4.829 4.527 0.000 0.000 0.297 67 F C 1.056 176.708 175.800 -0.246 0.000 1.113 67 F CA -0.412 57.443 58.000 -0.242 0.000 1.367 67 F CB 0.208 39.131 39.000 -0.128 0.000 1.111 67 F HN -0.027 nan 8.300 nan 0.000 0.590 68 M N -0.449 119.069 119.600 -0.137 0.000 2.478 68 M HA 0.568 5.048 4.480 -0.000 0.000 0.327 68 M C 0.210 176.327 176.300 -0.305 0.000 1.187 68 M CA -0.785 54.406 55.300 -0.183 0.000 1.022 68 M CB 1.498 34.014 32.600 -0.141 0.000 1.629 68 M HN -0.059 nan 8.290 nan 0.000 0.461 69 S N -0.250 115.286 115.700 -0.274 0.000 2.738 69 S HA 0.326 4.796 4.470 -0.000 0.000 0.284 69 S C 0.246 174.749 174.600 -0.161 0.000 1.146 69 S CA -0.481 57.579 58.200 -0.233 0.000 0.997 69 S CB 0.971 64.104 63.200 -0.111 0.000 1.081 69 S HN 0.747 nan 8.310 nan 0.000 0.553 70 D N 1.150 121.476 120.400 -0.124 0.000 2.133 70 D HA -0.065 4.575 4.640 -0.000 0.000 0.195 70 D C 2.175 178.155 176.300 -0.534 0.000 0.997 70 D CA 1.940 55.697 54.000 -0.405 0.000 0.840 70 D CB -0.869 39.750 40.800 -0.301 0.000 0.947 70 D HN 0.678 nan 8.370 nan 0.000 0.452 71 A N 0.198 122.912 122.820 -0.177 0.000 1.908 71 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 71 A C 2.396 179.968 177.584 -0.021 0.000 1.181 71 A CA 1.972 53.995 52.037 -0.024 0.000 0.627 71 A CB -0.537 18.493 19.000 0.050 0.000 0.818 71 A HN 0.187 nan 8.150 nan 0.000 0.445 72 S N -0.463 115.205 115.700 -0.053 0.000 2.406 72 S HA -0.003 4.467 4.470 -0.000 0.000 0.228 72 S C 1.748 176.362 174.600 0.023 0.000 1.020 72 S CA 1.083 59.287 58.200 0.006 0.000 0.965 72 S CB -0.407 62.784 63.200 -0.014 0.000 0.798 72 S HN 0.543 nan 8.310 nan 0.000 0.488 73 I N 0.482 120.980 120.570 -0.121 0.000 2.179 73 I HA -0.205 3.965 4.170 -0.000 0.000 0.242 73 I C 1.976 178.140 176.117 0.079 0.000 1.088 73 I CA 1.320 62.562 61.300 -0.097 0.000 1.357 73 I CB -0.415 37.422 38.000 -0.272 0.000 1.051 73 I HN 0.261 nan 8.210 nan 0.000 0.409 74 Y N 0.795 121.143 120.300 0.080 0.000 2.224 74 Y HA -0.142 4.408 4.550 -0.000 0.000 0.289 74 Y C 2.636 178.583 175.900 0.078 0.000 1.146 74 Y CA 0.686 58.826 58.100 0.066 0.000 1.182 74 Y CB -1.342 37.135 38.460 0.029 0.000 0.983 74 Y HN 0.112 nan 8.280 nan 0.000 0.524 75 A N -0.439 122.518 122.820 0.229 0.000 1.930 75 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 75 A C 2.169 179.845 177.584 0.155 0.000 1.175 75 A CA 1.218 53.342 52.037 0.146 0.000 0.627 75 A CB -1.280 17.787 19.000 0.113 0.000 0.815 75 A HN 0.426 nan 8.150 nan 0.000 0.443 76 F N 0.699 120.705 119.950 0.094 0.000 2.075 76 F HA -0.149 4.378 4.527 -0.000 0.000 0.297 76 F C 1.941 177.837 175.800 0.159 0.000 1.113 76 F CA 1.840 59.940 58.000 0.166 0.000 1.218 76 F CB -0.240 38.830 39.000 0.117 0.000 0.984 76 F HN 0.137 nan 8.300 nan 0.000 0.472 77 L N -0.686 120.730 121.223 0.322 0.000 2.079 77 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 77 L C 2.481 179.384 176.870 0.054 0.000 1.081 77 L CA 1.417 56.375 54.840 0.198 0.000 0.752 77 L CB -0.945 41.248 42.059 0.223 0.000 0.896 77 L HN 0.100 nan 8.230 nan 0.000 0.433 78 S N -0.438 115.287 115.700 0.042 0.000 2.368 78 S HA -0.199 4.271 4.470 -0.000 0.000 0.224 78 S C 1.932 176.468 174.600 -0.107 0.000 1.029 78 S CA 1.454 59.641 58.200 -0.020 0.000 0.988 78 S CB -0.206 62.987 63.200 -0.011 0.000 0.838 78 S HN 0.355 nan 8.310 nan 0.000 0.462 79 M N 1.313 120.789 119.600 -0.207 0.000 2.229 79 M HA -0.087 4.393 4.480 -0.000 0.000 0.264 79 M C 1.961 177.992 176.300 -0.447 0.000 1.063 79 M CA 1.330 56.368 55.300 -0.436 0.000 1.114 79 M CB -0.100 32.002 32.600 -0.829 0.000 1.387 79 M HN 0.257 nan 8.290 nan 0.000 0.420 80 E N -0.209 119.817 120.200 -0.289 0.000 2.051 80 E HA -0.256 4.094 4.350 -0.000 0.000 0.192 80 E C 2.020 178.571 176.600 -0.081 0.000 0.991 80 E CA 1.622 57.941 56.400 -0.136 0.000 0.799 80 E CB -0.106 29.561 29.700 -0.055 0.000 0.748 80 E HN 0.665 nan 8.360 nan 0.000 0.449 81 Q N 0.143 119.908 119.800 -0.058 0.000 2.020 81 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 81 Q C 2.269 178.256 176.000 -0.022 0.000 0.982 81 Q CA 1.405 57.197 55.803 -0.018 0.000 0.838 81 Q CB -0.229 28.506 28.738 -0.005 0.000 0.899 81 Q HN 0.228 nan 8.270 nan 0.000 0.423 82 A N 0.993 123.780 122.820 -0.055 0.000 1.917 82 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 82 A C 2.060 179.638 177.584 -0.009 0.000 1.182 82 A CA 1.378 53.398 52.037 -0.029 0.000 0.633 82 A CB -0.757 18.222 19.000 -0.035 0.000 0.819 82 A HN 0.331 nan 8.150 nan 0.000 0.448 83 I N -0.506 120.021 120.570 -0.071 0.000 2.179 83 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 83 I C 3.001 179.119 176.117 0.003 0.000 1.088 83 I CA 1.107 62.364 61.300 -0.073 0.000 1.357 83 I CB -0.413 37.446 38.000 -0.235 0.000 1.051 83 I HN 0.374 nan 8.210 nan 0.000 0.409 84 A N 0.321 123.148 122.820 0.012 0.000 1.902 84 A HA -0.296 4.024 4.320 -0.000 0.000 0.217 84 A C 1.988 179.603 177.584 0.052 0.000 1.181 84 A CA 2.307 54.369 52.037 0.041 0.000 0.623 84 A CB -0.724 18.299 19.000 0.039 0.000 0.818 84 A HN 0.448 nan 8.150 nan 0.000 0.443 85 D N -0.364 120.072 120.400 0.060 0.000 2.178 85 D HA 0.023 4.663 4.640 -0.000 0.000 0.202 85 D C 1.803 178.173 176.300 0.116 0.000 0.974 85 D CA 1.337 55.398 54.000 0.102 0.000 0.841 85 D CB -0.130 40.751 40.800 0.135 0.000 0.953 85 D HN 0.341 nan 8.370 nan 0.000 0.478 86 A N -0.687 122.183 122.820 0.084 0.000 2.169 86 A HA 0.399 4.719 4.320 -0.000 0.000 0.212 86 A C 1.794 179.415 177.584 0.061 0.000 1.153 86 A CA 0.934 53.013 52.037 0.070 0.000 0.756 86 A CB -0.521 18.490 19.000 0.019 0.000 0.813 86 A HN 0.435 nan 8.150 nan 0.000 0.471 87 G N -0.769 108.069 108.800 0.063 0.000 2.246 87 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.273 87 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.273 87 G C -0.113 174.837 174.900 0.084 0.000 1.055 87 G CA 0.338 45.477 45.100 0.064 0.000 0.851 87 G HN 0.460 nan 8.290 nan 0.000 0.500 88 L N 1.820 123.109 121.223 0.109 0.000 2.257 88 L HA 0.501 4.841 4.340 -0.000 0.000 0.290 88 L C 1.199 178.230 176.870 0.270 0.000 1.044 88 L CA -0.298 54.654 54.840 0.187 0.000 0.810 88 L CB 1.444 43.620 42.059 0.196 0.000 1.193 88 L HN 0.429 nan 8.230 nan 0.000 0.425 89 S N 2.601 118.432 115.700 0.217 0.000 2.592 89 S HA 0.327 4.797 4.470 -0.000 0.000 0.271 89 S C -1.880 172.818 174.600 0.162 0.000 1.326 89 S CA -1.188 57.115 58.200 0.172 0.000 1.024 89 S CB 1.224 64.476 63.200 0.086 0.000 0.921 89 S HN 0.366 nan 8.310 nan 0.000 0.527 90 P HA -0.135 nan 4.420 nan 0.000 0.216 90 P C 1.019 178.132 177.300 -0.311 0.000 1.150 90 P CA 1.082 64.038 63.100 -0.239 0.000 0.843 90 P CB 0.057 31.693 31.700 -0.108 0.000 0.787 91 E N -1.051 119.074 120.200 -0.124 0.000 2.416 91 E HA 0.088 4.438 4.350 -0.000 0.000 0.189 91 E C 0.919 177.490 176.600 -0.048 0.000 1.091 91 E CA 0.105 56.447 56.400 -0.095 0.000 0.889 91 E CB -0.139 29.533 29.700 -0.046 0.000 1.015 91 E HN 0.112 nan 8.360 nan 0.000 0.479 92 A N -0.308 122.499 122.820 -0.022 0.000 2.312 92 A HA 0.059 4.379 4.320 -0.000 0.000 0.215 92 A C 1.080 178.764 177.584 0.166 0.000 1.256 92 A CA 0.042 52.133 52.037 0.090 0.000 0.966 92 A CB 0.078 19.171 19.000 0.155 0.000 1.053 92 A HN 0.376 nan 8.150 nan 0.000 0.510 93 Y N -1.626 118.719 120.300 0.074 0.000 2.435 93 Y HA 0.441 4.991 4.550 -0.000 0.000 0.270 93 Y C 0.453 176.386 175.900 0.054 0.000 1.093 93 Y CA -0.558 57.602 58.100 0.100 0.000 1.226 93 Y CB -0.115 38.473 38.460 0.213 0.000 1.289 93 Y HN 0.119 nan 8.280 nan 0.000 0.529 94 Q N 2.159 121.614 119.800 -0.575 0.000 2.354 94 Q HA 0.175 4.515 4.340 -0.000 0.000 0.244 94 Q C -0.210 175.599 176.000 -0.317 0.000 0.969 94 Q CA -0.303 55.241 55.803 -0.431 0.000 0.885 94 Q CB 0.313 28.739 28.738 -0.519 0.000 1.241 94 Q HN 0.325 nan 8.270 nan 0.000 0.461 95 N N 1.855 120.259 118.700 -0.493 0.000 2.716 95 N HA -0.203 4.537 4.740 -0.000 0.000 0.250 95 N C -1.153 174.150 175.510 -0.345 0.000 1.033 95 N CA 0.767 53.331 53.050 -0.811 0.000 0.727 95 N CB -1.028 37.206 38.487 -0.423 0.000 0.950 95 N HN 0.563 nan 8.380 nan 0.000 0.541 96 N N 0.041 118.631 118.700 -0.183 0.000 2.483 96 N HA 0.307 5.047 4.740 -0.000 0.000 0.267 96 N C -1.967 173.593 175.510 0.084 0.000 0.998 96 N CA -1.816 51.233 53.050 -0.002 0.000 0.918 96 N CB 1.676 40.177 38.487 0.024 0.000 1.215 96 N HN -0.175 nan 8.380 nan 0.000 0.500 97 P HA -0.007 nan 4.420 nan 0.000 0.221 97 P C 0.408 177.749 177.300 0.068 0.000 1.145 97 P CA 1.106 64.275 63.100 0.114 0.000 0.795 97 P CB 0.329 32.083 31.700 0.089 0.000 0.775 98 R N -1.073 119.453 120.500 0.044 0.000 2.388 98 R HA 0.208 4.548 4.340 -0.000 0.000 0.247 98 R C -0.407 175.882 176.300 -0.018 0.000 0.931 98 R CA 0.005 56.108 56.100 0.005 0.000 1.082 98 R CB 0.411 30.704 30.300 -0.012 0.000 1.135 98 R HN 0.056 nan 8.270 nan 0.000 0.525 99 V N 0.566 120.500 119.914 0.033 0.000 2.407 99 V HA 0.518 4.638 4.120 -0.000 0.000 0.291 99 V C 0.377 176.530 176.094 0.098 0.000 1.018 99 V CA -0.755 61.579 62.300 0.058 0.000 0.842 99 V CB 1.545 33.459 31.823 0.153 0.000 0.996 99 V HN 0.312 nan 8.190 nan 0.000 0.426 100 G N 3.363 112.197 108.800 0.056 0.000 2.932 100 G HA2 0.852 4.812 3.960 -0.000 0.000 0.283 100 G HA3 0.852 4.812 3.960 -0.000 0.000 0.283 100 G C -1.581 173.371 174.900 0.087 0.000 1.336 100 G CA -0.777 44.349 45.100 0.045 0.000 1.056 100 G HN 0.683 nan 8.290 nan 0.000 0.522 101 L N -0.381 120.836 121.223 -0.009 0.000 2.505 101 L HA 0.683 5.023 4.340 -0.000 0.000 0.266 101 L C -1.574 175.206 176.870 -0.150 0.000 0.954 101 L CA -0.718 54.114 54.840 -0.012 0.000 0.852 101 L CB 1.788 43.851 42.059 0.006 0.000 1.282 101 L HN 0.437 nan 8.230 nan 0.000 0.403 102 I N 5.234 125.720 120.570 -0.140 0.000 2.503 102 I HA 0.745 4.915 4.170 -0.000 0.000 0.282 102 I C -0.578 175.503 176.117 -0.060 0.000 1.059 102 I CA -0.319 60.868 61.300 -0.187 0.000 1.081 102 I CB 1.775 39.632 38.000 -0.239 0.000 1.210 102 I HN 0.672 nan 8.210 nan 0.000 0.450 103 A N 4.195 127.008 122.820 -0.013 0.000 2.547 103 A HA 0.953 5.272 4.320 -0.000 0.000 0.297 103 A C -0.653 176.964 177.584 0.055 0.000 1.056 103 A CA -0.371 51.677 52.037 0.019 0.000 0.688 103 A CB 1.852 20.857 19.000 0.009 0.000 1.282 103 A HN 0.758 nan 8.150 nan 0.000 0.400 104 G N -0.194 108.645 108.800 0.064 0.000 3.021 104 G HA2 0.868 4.828 3.960 -0.000 0.000 0.290 104 G HA3 0.868 4.828 3.960 -0.000 0.000 0.290 104 G C -0.465 174.480 174.900 0.076 0.000 1.291 104 G CA 0.154 45.301 45.100 0.080 0.000 0.834 104 G HN 1.938 nan 8.290 nan 0.000 0.564 105 S N -2.317 113.433 115.700 0.083 0.000 2.618 105 S HA 0.634 5.104 4.470 -0.000 0.000 0.277 105 S C 0.937 175.594 174.600 0.094 0.000 1.138 105 S CA 0.259 58.510 58.200 0.084 0.000 0.844 105 S CB 1.410 64.660 63.200 0.083 0.000 1.127 105 S HN 1.472 nan 8.310 nan 0.000 0.474 106 G N -0.183 108.676 108.800 0.099 0.000 2.430 106 G HA2 0.359 4.319 3.960 -0.000 0.000 0.216 106 G HA3 0.359 4.319 3.960 -0.000 0.000 0.216 106 G C 0.804 175.780 174.900 0.128 0.000 1.146 106 G CA 0.404 45.577 45.100 0.122 0.000 0.793 106 G HN 1.397 nan 8.290 nan 0.000 0.537 107 G N -1.448 107.421 108.800 0.116 0.000 4.530 107 G HA2 0.488 4.448 3.960 -0.000 0.000 0.284 107 G HA3 0.488 4.448 3.960 -0.000 0.000 0.284 107 G C 0.975 175.927 174.900 0.086 0.000 1.008 107 G CA 0.874 46.035 45.100 0.102 0.000 0.770 107 G HN 1.078 nan 8.290 nan 0.000 0.424 108 G N 0.636 109.487 108.800 0.085 0.000 2.815 108 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.326 108 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.326 108 G C 0.523 175.474 174.900 0.086 0.000 1.191 108 G CA 1.028 46.175 45.100 0.078 0.000 0.965 108 G HN 1.693 nan 8.290 nan 0.000 0.564 109 S N 1.258 117.018 115.700 0.099 0.000 2.385 109 S HA 0.623 5.093 4.470 -0.000 0.000 0.191 109 S C -1.598 173.072 174.600 0.117 0.000 1.196 109 S CA 0.205 58.485 58.200 0.134 0.000 1.178 109 S CB 1.732 65.062 63.200 0.217 0.000 1.258 109 S HN 0.239 nan 8.310 nan 0.000 0.430 110 P HA -0.090 nan 4.420 nan 0.000 0.219 110 P C 1.503 178.772 177.300 -0.051 0.000 1.146 110 P CA 0.634 63.731 63.100 -0.005 0.000 0.808 110 P CB 0.129 31.804 31.700 -0.041 0.000 0.779 111 R N -0.730 119.728 120.500 -0.070 0.000 2.070 111 R HA -0.123 4.217 4.340 -0.000 0.000 0.233 111 R C 1.835 178.043 176.300 -0.153 0.000 1.137 111 R CA 1.724 57.711 56.100 -0.188 0.000 0.945 111 R CB -0.973 29.174 30.300 -0.255 0.000 0.845 111 R HN 0.085 nan 8.270 nan 0.000 0.430 112 F N 0.956 120.926 119.950 0.034 0.000 2.502 112 F HA -0.001 4.526 4.527 -0.000 0.000 0.298 112 F C 2.435 178.328 175.800 0.157 0.000 1.111 112 F CA 0.917 58.993 58.000 0.126 0.000 1.445 112 F CB -0.020 39.021 39.000 0.069 0.000 1.081 112 F HN 0.165 nan 8.300 nan 0.000 0.558 113 Q N -0.283 119.644 119.800 0.211 0.000 2.046 113 Q HA -0.134 4.206 4.340 -0.000 0.000 0.200 113 Q C 2.386 178.439 176.000 0.088 0.000 0.975 113 Q CA 1.594 57.476 55.803 0.132 0.000 0.836 113 Q CB -0.301 28.483 28.738 0.076 0.000 0.896 113 Q HN 0.261 nan 8.270 nan 0.000 0.428 114 V N 0.552 120.494 119.914 0.047 0.000 2.427 114 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 114 V C 1.882 178.008 176.094 0.054 0.000 1.051 114 V CA 1.528 63.838 62.300 0.018 0.000 1.048 114 V CB -0.602 31.190 31.823 -0.051 0.000 0.666 114 V HN 0.332 nan 8.190 nan 0.000 0.456 115 F N 2.332 122.247 119.950 -0.059 0.000 2.095 115 F HA -0.083 4.444 4.527 -0.000 0.000 0.298 115 F C 2.199 178.010 175.800 0.018 0.000 1.104 115 F CA 1.786 59.756 58.000 -0.049 0.000 1.232 115 F CB -0.982 37.938 39.000 -0.133 0.000 0.987 115 F HN 0.136 nan 8.300 nan 0.000 0.475 116 G N -0.199 108.573 108.800 -0.047 0.000 2.446 116 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 116 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 116 G C 1.829 176.630 174.900 -0.166 0.000 1.168 116 G CA 1.071 46.086 45.100 -0.141 0.000 0.771 116 G HN 0.665 nan 8.290 nan 0.000 0.551 117 A N 0.890 123.661 122.820 -0.082 0.000 1.902 117 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 117 A C 2.120 179.647 177.584 -0.094 0.000 1.181 117 A CA 2.145 54.143 52.037 -0.065 0.000 0.623 117 A CB -0.414 18.572 19.000 -0.023 0.000 0.818 117 A HN 0.289 nan 8.150 nan 0.000 0.443 118 D N 0.121 120.452 120.400 -0.116 0.000 2.097 118 D HA -0.048 4.592 4.640 -0.000 0.000 0.195 118 D C 2.296 178.489 176.300 -0.178 0.000 0.989 118 D CA 1.640 55.575 54.000 -0.109 0.000 0.827 118 D CB -0.545 40.215 40.800 -0.067 0.000 0.966 118 D HN 0.397 nan 8.370 nan 0.000 0.456 119 A N 0.791 123.397 122.820 -0.357 0.000 1.883 119 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 119 A C 2.159 179.623 177.584 -0.200 0.000 1.186 119 A CA 2.022 53.840 52.037 -0.365 0.000 0.624 119 A CB -0.635 17.961 19.000 -0.672 0.000 0.822 119 A HN 0.188 nan 8.150 nan 0.000 0.444 120 M N -0.152 119.343 119.600 -0.175 0.000 2.267 120 M HA -0.089 4.391 4.480 -0.000 0.000 0.263 120 M C 1.680 177.937 176.300 -0.072 0.000 1.063 120 M CA 1.489 56.728 55.300 -0.102 0.000 1.090 120 M CB -0.424 32.129 32.600 -0.080 0.000 1.392 120 M HN 0.362 nan 8.290 nan 0.000 0.422 121 R N -0.258 120.199 120.500 -0.072 0.000 2.317 121 R HA 0.266 4.606 4.340 -0.000 0.000 0.208 121 R C 0.972 177.247 176.300 -0.042 0.000 0.914 121 R CA 0.199 56.271 56.100 -0.047 0.000 1.060 121 R CB -0.146 30.132 30.300 -0.036 0.000 1.015 121 R HN 0.452 nan 8.270 nan 0.000 0.498 122 G N 1.027 109.794 108.800 -0.054 0.000 2.532 122 G HA2 0.158 4.118 3.960 -0.000 0.000 0.291 122 G HA3 0.158 4.118 3.960 -0.000 0.000 0.291 122 G C -1.501 173.381 174.900 -0.030 0.000 1.349 122 G CA -0.913 44.163 45.100 -0.040 0.000 1.038 122 G HN -0.081 nan 8.290 nan 0.000 0.518 123 P HA 0.008 nan 4.420 nan 0.000 0.229 123 P C 1.053 178.345 177.300 -0.014 0.000 1.160 123 P CA 0.646 63.738 63.100 -0.014 0.000 0.777 123 P CB 0.412 32.108 31.700 -0.007 0.000 0.814 124 R N -0.812 119.676 120.500 -0.019 0.000 2.334 124 R HA 0.231 4.571 4.340 -0.000 0.000 0.212 124 R C 1.618 177.902 176.300 -0.026 0.000 0.897 124 R CA 0.469 56.559 56.100 -0.016 0.000 1.056 124 R CB -0.158 30.137 30.300 -0.008 0.000 1.046 124 R HN 0.144 nan 8.270 nan 0.000 0.513 125 G N 2.134 110.911 108.800 -0.038 0.000 2.672 125 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.324 125 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.324 125 G C 0.847 175.717 174.900 -0.050 0.000 1.286 125 G CA 0.570 45.643 45.100 -0.044 0.000 1.004 125 G HN 0.220 nan 8.290 nan 0.000 0.548 126 L N 0.482 121.682 121.223 -0.038 0.000 2.127 126 L HA -0.109 4.231 4.340 -0.000 0.000 0.211 126 L C 3.006 179.858 176.870 -0.030 0.000 1.089 126 L CA 2.163 56.981 54.840 -0.035 0.000 0.757 126 L CB -0.491 41.551 42.059 -0.028 0.000 0.899 126 L HN 0.525 nan 8.230 nan 0.000 0.434 127 K N -0.001 120.385 120.400 -0.022 0.000 2.097 127 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 127 K C 2.235 178.838 176.600 0.006 0.000 1.050 127 K CA 1.281 57.562 56.287 -0.010 0.000 0.938 127 K CB -0.192 32.305 32.500 -0.005 0.000 0.718 127 K HN 0.302 nan 8.250 nan 0.000 0.442 128 A N 0.949 123.763 122.820 -0.009 0.000 1.929 128 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 128 A C 2.329 179.916 177.584 0.004 0.000 1.176 128 A CA 0.912 52.951 52.037 0.003 0.000 0.628 128 A CB -0.422 18.545 19.000 -0.055 0.000 0.816 128 A HN 0.037 nan 8.150 nan 0.000 0.444 129 V N -0.384 119.495 119.914 -0.058 0.000 2.255 129 V HA 0.142 4.262 4.120 -0.000 0.000 0.247 129 V C 1.657 177.829 176.094 0.130 0.000 1.051 129 V CA 1.304 63.584 62.300 -0.033 0.000 1.018 129 V CB -1.975 29.820 31.823 -0.046 0.000 0.641 129 V HN 1.303 nan 8.190 nan 0.000 0.445 130 G N 0.323 109.151 108.800 0.047 0.000 2.781 130 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.683 130 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.683 130 G C -1.722 173.113 174.900 -0.108 0.000 1.390 130 G CA -0.088 45.008 45.100 -0.007 0.000 0.850 130 G HN 0.341 nan 8.290 nan 0.000 0.557 131 P HA 0.229 nan 4.420 nan 0.000 0.261 131 P C 0.024 177.051 177.300 -0.455 0.000 1.352 131 P CA 0.595 63.450 63.100 -0.409 0.000 0.891 131 P CB 0.007 31.406 31.700 -0.502 0.000 1.383 132 Y N -1.569 118.704 120.300 -0.045 0.000 2.531 132 Y HA 0.144 4.694 4.550 -0.000 0.000 0.249 132 Y C 2.100 177.962 175.900 -0.063 0.000 1.168 132 Y CA -0.284 57.747 58.100 -0.115 0.000 1.226 132 Y CB -0.236 38.041 38.460 -0.306 0.000 1.177 132 Y HN -0.268 nan 8.280 nan 0.000 0.527 133 V N -1.402 118.589 119.914 0.129 0.000 2.488 133 V HA -0.178 3.942 4.120 -0.000 0.000 0.246 133 V C 2.073 178.227 176.094 0.100 0.000 1.046 133 V CA 1.337 63.728 62.300 0.151 0.000 1.053 133 V CB -0.535 31.428 31.823 0.234 0.000 0.679 133 V HN 0.217 nan 8.190 nan 0.000 0.458 134 V N 1.300 121.269 119.914 0.092 0.000 2.255 134 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 134 V C 2.825 178.964 176.094 0.075 0.000 1.051 134 V CA 2.702 65.050 62.300 0.080 0.000 1.018 134 V CB -1.326 30.541 31.823 0.073 0.000 0.641 134 V HN 0.811 nan 8.190 nan 0.000 0.445 135 T N -2.009 112.608 114.554 0.104 0.000 3.007 135 T HA -0.167 4.183 4.350 -0.000 0.000 0.270 135 T C 1.628 176.337 174.700 0.015 0.000 1.107 135 T CA 1.336 63.492 62.100 0.094 0.000 1.118 135 T CB -0.228 68.766 68.868 0.211 0.000 0.889 135 T HN 0.518 nan 8.240 nan 0.000 0.506 136 K N 0.703 121.070 120.400 -0.055 0.000 2.202 136 K HA 0.444 4.764 4.320 -0.000 0.000 0.201 136 K C 2.595 179.176 176.600 -0.031 0.000 1.051 136 K CA 0.687 56.863 56.287 -0.186 0.000 0.977 136 K CB 0.021 32.146 32.500 -0.624 0.000 0.792 136 K HN 0.360 nan 8.250 nan 0.000 0.469 137 A N 1.971 124.821 122.820 0.049 0.000 2.030 137 A HA 0.096 4.416 4.320 -0.000 0.000 0.215 137 A C 1.245 178.874 177.584 0.075 0.000 1.164 137 A CA -0.060 52.039 52.037 0.103 0.000 0.697 137 A CB -0.388 18.694 19.000 0.137 0.000 0.827 137 A HN 0.305 nan 8.150 nan 0.000 0.457 138 M N -1.633 118.004 119.600 0.060 0.000 2.248 138 M HA 0.511 4.991 4.480 -0.000 0.000 0.337 138 M C 0.936 177.270 176.300 0.056 0.000 1.121 138 M CA 0.389 55.722 55.300 0.055 0.000 1.155 138 M CB 0.585 33.215 32.600 0.051 0.000 1.514 138 M HN 0.049 nan 8.290 nan 0.000 0.452 139 A N 2.063 124.916 122.820 0.056 0.000 2.076 139 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 139 A C 1.990 179.614 177.584 0.067 0.000 1.160 139 A CA 1.913 53.987 52.037 0.062 0.000 0.653 139 A CB -0.960 18.075 19.000 0.058 0.000 0.801 139 A HN 1.003 nan 8.150 nan 0.000 0.455 140 S N -1.020 114.719 115.700 0.064 0.000 2.634 140 S HA 0.299 4.769 4.470 -0.000 0.000 0.221 140 S C 1.653 176.290 174.600 0.062 0.000 0.952 140 S CA 0.525 58.768 58.200 0.072 0.000 0.930 140 S CB -0.298 62.947 63.200 0.076 0.000 0.780 140 S HN 0.585 nan 8.310 nan 0.000 0.498 141 G N 2.432 111.264 108.800 0.053 0.000 2.513 141 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.219 141 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.219 141 G C 1.312 176.238 174.900 0.042 0.000 1.160 141 G CA 1.352 46.475 45.100 0.039 0.000 0.767 141 G HN 0.469 nan 8.290 nan 0.000 0.571 142 V N 1.792 121.737 119.914 0.052 0.000 2.255 142 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 142 V C 3.304 179.439 176.094 0.069 0.000 1.051 142 V CA 2.643 64.980 62.300 0.062 0.000 1.018 142 V CB -0.755 31.107 31.823 0.064 0.000 0.641 142 V HN 0.655 nan 8.190 nan 0.000 0.445 143 S N 0.769 116.506 115.700 0.063 0.000 2.383 143 S HA -0.093 4.377 4.470 -0.000 0.000 0.227 143 S C 2.069 176.704 174.600 0.059 0.000 1.026 143 S CA 1.252 59.485 58.200 0.055 0.000 0.981 143 S CB -0.473 62.759 63.200 0.053 0.000 0.818 143 S HN 0.569 nan 8.310 nan 0.000 0.472 144 A N 0.963 123.815 122.820 0.053 0.000 1.873 144 A HA -0.018 4.302 4.320 -0.000 0.000 0.215 144 A C 2.424 180.022 177.584 0.024 0.000 1.186 144 A CA 1.372 53.429 52.037 0.033 0.000 0.616 144 A CB -1.465 17.549 19.000 0.023 0.000 0.823 144 A HN 0.691 nan 8.150 nan 0.000 0.442 145 C N -1.049 118.272 119.300 0.036 0.000 2.437 145 C HA 0.070 4.530 4.460 -0.000 0.000 0.283 145 C C 2.315 177.375 174.990 0.116 0.000 1.424 145 C CA 0.827 59.865 59.018 0.034 0.000 1.782 145 C CB -1.324 26.433 27.740 0.028 0.000 1.833 145 C HN 0.528 nan 8.230 nan 0.000 0.532 146 L N 0.302 121.632 121.223 0.180 0.000 2.388 146 L HA 0.247 4.587 4.340 -0.000 0.000 0.209 146 L C 2.620 179.672 176.870 0.304 0.000 1.061 146 L CA 1.419 56.467 54.840 0.346 0.000 0.834 146 L CB -1.035 41.197 42.059 0.289 0.000 1.029 146 L HN 0.160 nan 8.230 nan 0.000 0.473 147 A N -0.773 122.140 122.820 0.156 0.000 1.940 147 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 147 A C 2.303 179.959 177.584 0.120 0.000 1.176 147 A CA 2.483 54.596 52.037 0.127 0.000 0.631 147 A CB -0.919 18.127 19.000 0.078 0.000 0.814 147 A HN 0.408 nan 8.150 nan 0.000 0.446 148 T N 0.286 114.879 114.554 0.064 0.000 2.698 148 T HA -0.052 4.298 4.350 -0.000 0.000 0.260 148 T C -0.047 174.655 174.700 0.003 0.000 1.044 148 T CA 1.501 63.608 62.100 0.012 0.000 1.149 148 T CB -1.088 67.733 68.868 -0.077 0.000 0.864 148 T HN 0.499 nan 8.240 nan 0.000 0.419 149 P HA -0.063 nan 4.420 nan 0.000 0.216 149 P C 0.860 178.045 177.300 -0.193 0.000 1.150 149 P CA 1.265 64.292 63.100 -0.123 0.000 0.837 149 P CB -0.287 31.342 31.700 -0.118 0.000 0.786 150 F N 0.042 120.032 119.950 0.068 0.000 2.797 150 F HA 0.154 4.681 4.527 -0.000 0.000 0.302 150 F C 0.856 176.686 175.800 0.049 0.000 1.130 150 F CA -0.025 58.011 58.000 0.059 0.000 1.387 150 F CB -0.266 38.699 39.000 -0.059 0.000 1.107 150 F HN -0.226 nan 8.300 nan 0.000 0.577 151 K N 0.653 121.130 120.400 0.129 0.000 3.148 151 K HA -0.197 4.123 4.320 -0.000 0.000 0.267 151 K C -0.454 176.177 176.600 0.052 0.000 0.996 151 K CA 0.350 56.666 56.287 0.049 0.000 0.737 151 K CB -2.314 30.139 32.500 -0.077 0.000 1.308 151 K HN 0.205 nan 8.250 nan 0.000 0.470 152 I N 1.065 121.732 120.570 0.162 0.000 2.496 152 I HA 0.052 4.222 4.170 -0.000 0.000 0.285 152 I C 1.865 178.155 176.117 0.289 0.000 1.080 152 I CA 0.235 61.641 61.300 0.177 0.000 1.404 152 I CB 0.385 38.476 38.000 0.151 0.000 1.403 152 I HN 0.272 nan 8.210 nan 0.000 0.539 153 H N 3.068 122.177 119.070 0.064 0.000 2.986 153 H HA 0.201 4.757 4.556 -0.000 0.000 0.267 153 H C 1.261 176.610 175.328 0.035 0.000 1.072 153 H CA -0.101 55.971 56.048 0.041 0.000 1.202 153 H CB 1.483 31.265 29.762 0.032 0.000 1.535 153 H HN 0.769 nan 8.280 nan 0.000 0.522 154 G N 0.729 109.623 108.800 0.156 0.000 2.666 154 G HA2 0.173 4.133 3.960 -0.000 0.000 0.207 154 G HA3 0.173 4.133 3.960 -0.000 0.000 0.207 154 G C -0.246 174.682 174.900 0.047 0.000 1.481 154 G CA -0.377 44.773 45.100 0.083 0.000 1.071 154 G HN 0.077 nan 8.290 nan 0.000 0.572 155 V N 0.798 120.716 119.914 0.006 0.000 2.788 155 V HA 0.326 4.446 4.120 -0.000 0.000 0.307 155 V C -0.300 175.727 176.094 -0.111 0.000 1.069 155 V CA 0.403 62.679 62.300 -0.040 0.000 1.173 155 V CB 0.990 32.754 31.823 -0.098 0.000 0.925 155 V HN 0.846 nan 8.190 nan 0.000 0.492 156 N N 5.327 123.963 118.700 -0.106 0.000 2.572 156 N HA 0.528 5.268 4.740 -0.000 0.000 0.287 156 N C -1.247 174.273 175.510 0.016 0.000 1.136 156 N CA -0.387 52.607 53.050 -0.095 0.000 0.900 156 N CB 1.182 39.679 38.487 0.016 0.000 1.484 156 N HN 0.744 nan 8.380 nan 0.000 0.526 157 Y N -1.047 119.274 120.300 0.035 0.000 2.814 157 Y HA 0.654 5.204 4.550 -0.000 0.000 0.348 157 Y C -1.379 174.541 175.900 0.033 0.000 1.245 157 Y CA -1.199 56.919 58.100 0.031 0.000 1.086 157 Y CB 0.324 38.799 38.460 0.025 0.000 1.373 157 Y HN 0.172 nan 8.280 nan 0.000 0.451 158 S N 1.097 117.003 115.700 0.344 0.000 2.607 158 S HA 0.788 5.258 4.470 -0.000 0.000 0.303 158 S C -0.976 173.772 174.600 0.247 0.000 1.086 158 S CA -0.795 57.542 58.200 0.229 0.000 0.995 158 S CB 1.474 64.757 63.200 0.138 0.000 1.084 158 S HN 0.526 nan 8.310 nan 0.000 0.507 159 I N 1.308 121.990 120.570 0.188 0.000 2.646 159 I HA 0.482 4.652 4.170 -0.000 0.000 0.299 159 I C -0.556 175.637 176.117 0.127 0.000 1.036 159 I CA -0.412 60.979 61.300 0.152 0.000 1.074 159 I CB 2.306 40.412 38.000 0.176 0.000 1.258 159 I HN 0.438 nan 8.210 nan 0.000 0.430 160 S N 2.357 118.122 115.700 0.108 0.000 2.594 160 S HA 0.533 5.003 4.470 -0.000 0.000 0.296 160 S C -0.440 174.235 174.600 0.126 0.000 1.124 160 S CA -0.599 57.669 58.200 0.114 0.000 1.011 160 S CB 1.654 64.910 63.200 0.093 0.000 1.016 160 S HN 0.715 nan 8.310 nan 0.000 0.485 161 S N 0.947 116.747 115.700 0.167 0.000 2.584 161 S HA 0.632 5.102 4.470 -0.000 0.000 0.189 161 S C 0.434 175.152 174.600 0.197 0.000 0.869 161 S CA -0.148 58.172 58.200 0.199 0.000 1.097 161 S CB -0.206 63.190 63.200 0.327 0.000 1.677 161 S HN 1.611 nan 8.310 nan 0.000 0.460 162 A N 0.892 123.825 122.820 0.188 0.000 5.395 162 A HA -0.356 3.964 4.320 -0.000 0.000 0.324 162 A C 1.784 179.461 177.584 0.154 0.000 1.813 162 A CA 1.413 53.581 52.037 0.219 0.000 0.714 162 A CB -2.270 16.915 19.000 0.309 0.000 1.374 162 A HN 1.580 nan 8.150 nan 0.000 0.390 163 C N -0.072 119.301 119.300 0.122 0.000 2.422 163 C HA 0.274 4.734 4.460 -0.000 0.000 0.286 163 C C 2.838 177.841 174.990 0.021 0.000 1.412 163 C CA 1.352 60.425 59.018 0.092 0.000 1.786 163 C CB -2.002 25.743 27.740 0.009 0.000 1.835 163 C HN 1.427 nan 8.230 nan 0.000 0.533 164 A N 0.208 123.043 122.820 0.025 0.000 2.267 164 A HA 0.117 4.437 4.320 -0.000 0.000 0.213 164 A C 1.926 179.509 177.584 -0.002 0.000 1.192 164 A CA 1.030 53.031 52.037 -0.060 0.000 0.851 164 A CB -0.669 18.270 19.000 -0.101 0.000 0.881 164 A HN 0.467 nan 8.150 nan 0.000 0.494 165 T N 1.544 116.161 114.554 0.106 0.000 2.527 165 T HA -0.287 4.063 4.350 -0.000 0.000 0.258 165 T C 2.232 176.988 174.700 0.093 0.000 1.175 165 T CA 2.778 64.961 62.100 0.138 0.000 1.168 165 T CB -0.611 68.323 68.868 0.109 0.000 0.860 165 T HN 0.809 nan 8.240 nan 0.000 0.429 166 S N 1.550 117.267 115.700 0.029 0.000 2.474 166 S HA 0.184 4.654 4.470 -0.000 0.000 0.235 166 S C 2.269 176.841 174.600 -0.048 0.000 0.997 166 S CA 0.773 58.969 58.200 -0.007 0.000 0.949 166 S CB -0.433 62.748 63.200 -0.032 0.000 0.766 166 S HN 0.584 nan 8.310 nan 0.000 0.517 167 A N 1.805 124.576 122.820 -0.081 0.000 1.897 167 A HA 0.012 4.332 4.320 -0.000 0.000 0.215 167 A C 1.912 179.439 177.584 -0.095 0.000 1.181 167 A CA 1.269 53.228 52.037 -0.131 0.000 0.620 167 A CB -0.980 17.902 19.000 -0.197 0.000 0.821 167 A HN 0.670 nan 8.150 nan 0.000 0.443 168 H N -1.617 117.482 119.070 0.049 0.000 2.423 168 H HA -0.114 4.442 4.556 -0.000 0.000 0.297 168 H C 2.176 177.495 175.328 -0.016 0.000 1.075 168 H CA 1.196 57.298 56.048 0.089 0.000 1.342 168 H CB -0.145 29.702 29.762 0.142 0.000 1.395 168 H HN 0.538 nan 8.280 nan 0.000 0.530 169 C N 0.270 119.626 119.300 0.094 0.000 2.432 169 C HA -0.138 4.322 4.460 -0.000 0.000 0.277 169 C C 2.681 177.624 174.990 -0.079 0.000 1.249 169 C CA 0.815 59.849 59.018 0.027 0.000 1.725 169 C CB -0.802 26.948 27.740 0.017 0.000 2.028 169 C HN 0.530 nan 8.230 nan 0.000 0.477 170 I N 1.119 121.610 120.570 -0.131 0.000 2.226 170 I HA -0.120 4.050 4.170 -0.000 0.000 0.245 170 I C 2.713 178.628 176.117 -0.337 0.000 1.100 170 I CA 1.787 62.967 61.300 -0.199 0.000 1.374 170 I CB -0.907 36.980 38.000 -0.188 0.000 1.057 170 I HN 0.459 nan 8.210 nan 0.000 0.413 171 G N 0.573 109.027 108.800 -0.577 0.000 2.418 171 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 171 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 171 G C 1.481 175.983 174.900 -0.665 0.000 1.158 171 G CA 0.650 44.940 45.100 -1.351 0.000 0.771 171 G HN 0.339 nan 8.290 nan 0.000 0.545 172 N N 0.927 119.471 118.700 -0.260 0.000 2.188 172 N HA -0.083 4.657 4.740 -0.000 0.000 0.184 172 N C 2.608 178.082 175.510 -0.060 0.000 1.018 172 N CA 1.021 54.054 53.050 -0.029 0.000 0.858 172 N CB -0.119 38.429 38.487 0.102 0.000 0.989 172 N HN 0.312 nan 8.380 nan 0.000 0.426 173 A N 0.985 123.732 122.820 -0.122 0.000 1.877 173 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 173 A C 2.499 180.014 177.584 -0.116 0.000 1.186 173 A CA 1.196 53.158 52.037 -0.124 0.000 0.620 173 A CB -0.801 18.109 19.000 -0.150 0.000 0.822 173 A HN 0.096 nan 8.150 nan 0.000 0.443 174 V N 0.190 120.016 119.914 -0.148 0.000 2.332 174 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 174 V C 2.402 178.470 176.094 -0.044 0.000 1.055 174 V CA 2.376 64.613 62.300 -0.106 0.000 1.038 174 V CB -0.931 30.817 31.823 -0.126 0.000 0.651 174 V HN 0.645 nan 8.190 nan 0.000 0.450 175 E N -0.540 119.649 120.200 -0.019 0.000 2.077 175 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 175 E C 2.414 179.027 176.600 0.021 0.000 0.989 175 E CA 1.158 57.582 56.400 0.039 0.000 0.800 175 E CB -0.163 29.591 29.700 0.089 0.000 0.746 175 E HN 0.554 nan 8.360 nan 0.000 0.452 176 Q N 0.303 120.105 119.800 0.002 0.000 2.096 176 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 176 Q C 2.279 178.267 176.000 -0.019 0.000 0.982 176 Q CA 1.118 56.919 55.803 -0.003 0.000 0.850 176 Q CB -0.195 28.528 28.738 -0.025 0.000 0.901 176 Q HN 0.427 nan 8.270 nan 0.000 0.422 177 I N 0.694 121.241 120.570 -0.038 0.000 2.252 177 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 177 I C 2.389 178.495 176.117 -0.019 0.000 1.102 177 I CA 1.029 62.303 61.300 -0.044 0.000 1.385 177 I CB -0.257 37.705 38.000 -0.064 0.000 1.064 177 I HN 0.249 nan 8.210 nan 0.000 0.414 178 Q N 0.524 120.321 119.800 -0.005 0.000 2.124 178 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 178 Q C 2.189 178.198 176.000 0.014 0.000 0.977 178 Q CA 1.288 57.097 55.803 0.010 0.000 0.850 178 Q CB -0.125 28.629 28.738 0.027 0.000 0.901 178 Q HN 0.533 nan 8.270 nan 0.000 0.429 179 L N -0.559 120.673 121.223 0.015 0.000 2.552 179 L HA 0.064 4.404 4.340 -0.000 0.000 0.227 179 L C 1.131 178.008 176.870 0.011 0.000 1.146 179 L CA 0.410 55.261 54.840 0.018 0.000 0.858 179 L CB -0.225 41.849 42.059 0.024 0.000 0.969 179 L HN 0.419 nan 8.230 nan 0.000 0.451 180 G N 0.358 109.160 108.800 0.004 0.000 2.176 180 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.252 180 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.252 180 G C 0.914 175.814 174.900 -0.000 0.000 1.024 180 G CA 0.592 45.692 45.100 0.000 0.000 0.755 180 G HN 0.415 nan 8.290 nan 0.000 0.507 181 K N -1.094 119.305 120.400 -0.001 0.000 2.284 181 K HA 0.126 4.446 4.320 -0.000 0.000 0.198 181 K C 0.942 177.535 176.600 -0.011 0.000 1.048 181 K CA 0.680 56.968 56.287 0.003 0.000 0.987 181 K CB 0.157 32.665 32.500 0.014 0.000 0.800 181 K HN 0.424 nan 8.250 nan 0.000 0.486 182 Q N -0.199 119.581 119.800 -0.033 0.000 2.421 182 Q HA 0.154 4.494 4.340 -0.000 0.000 0.280 182 Q C -0.501 175.433 176.000 -0.109 0.000 1.085 182 Q CA -0.350 55.415 55.803 -0.063 0.000 0.807 182 Q CB 2.023 30.719 28.738 -0.070 0.000 1.405 182 Q HN -0.049 nan 8.270 nan 0.000 0.419 183 D N 0.229 120.524 120.400 -0.175 0.000 2.324 183 D HA 0.272 4.912 4.640 -0.000 0.000 0.212 183 D C 0.268 176.342 176.300 -0.376 0.000 0.984 183 D CA 0.824 54.631 54.000 -0.322 0.000 0.885 183 D CB 1.285 41.748 40.800 -0.562 0.000 0.996 183 D HN 0.362 nan 8.370 nan 0.000 0.505 184 I N 0.666 121.050 120.570 -0.311 0.000 2.619 184 I HA 0.265 4.435 4.170 -0.000 0.000 0.292 184 I C -1.227 174.714 176.117 -0.293 0.000 1.100 184 I CA -0.777 60.320 61.300 -0.339 0.000 1.043 184 I CB 3.357 41.128 38.000 -0.382 0.000 1.239 184 I HN -0.414 nan 8.210 nan 0.000 0.420 185 V N 5.776 125.479 119.914 -0.353 0.000 2.567 185 V HA 0.369 4.489 4.120 -0.000 0.000 0.298 185 V C -0.728 175.166 176.094 -0.333 0.000 1.047 185 V CA -0.577 61.571 62.300 -0.254 0.000 0.880 185 V CB 1.684 33.404 31.823 -0.171 0.000 1.009 185 V HN 0.381 nan 8.190 nan 0.000 0.429 186 F N 3.372 123.212 119.950 -0.183 0.000 2.467 186 F HA 0.669 5.196 4.527 -0.000 0.000 0.362 186 F C 0.763 176.453 175.800 -0.183 0.000 1.090 186 F CA 0.064 57.936 58.000 -0.212 0.000 1.202 186 F CB 1.115 39.946 39.000 -0.281 0.000 1.113 186 F HN 0.577 nan 8.300 nan 0.000 0.541 187 A N 2.486 125.285 122.820 -0.035 0.000 2.393 187 A HA 0.921 5.241 4.320 -0.000 0.000 0.306 187 A C -0.058 177.490 177.584 -0.060 0.000 1.050 187 A CA 0.116 52.115 52.037 -0.062 0.000 0.724 187 A CB 1.423 20.359 19.000 -0.106 0.000 1.248 187 A HN 1.018 nan 8.150 nan 0.000 0.424 188 G N -0.119 108.654 108.800 -0.045 0.000 2.498 188 G HA2 0.767 4.727 3.960 -0.000 0.000 0.181 188 G HA3 0.767 4.727 3.960 -0.000 0.000 0.181 188 G C -0.125 174.766 174.900 -0.014 0.000 1.169 188 G CA 0.431 45.505 45.100 -0.044 0.000 0.992 188 G HN 2.334 nan 8.290 nan 0.000 0.490 189 G N -2.166 106.632 108.800 -0.002 0.000 2.320 189 G HA2 0.771 4.731 3.960 -0.000 0.000 0.296 189 G HA3 0.771 4.731 3.960 -0.000 0.000 0.296 189 G C -0.589 174.342 174.900 0.051 0.000 1.306 189 G CA 0.618 45.736 45.100 0.029 0.000 0.836 189 G HN 2.036 nan 8.290 nan 0.000 0.517 190 G N -1.251 107.596 108.800 0.077 0.000 2.692 190 G HA2 0.692 4.652 3.960 -0.000 0.000 0.291 190 G HA3 0.692 4.652 3.960 -0.000 0.000 0.291 190 G C -1.919 173.056 174.900 0.124 0.000 1.423 190 G CA -0.309 44.865 45.100 0.124 0.000 0.843 190 G HN 0.708 nan 8.290 nan 0.000 0.486 191 E N -0.225 120.081 120.200 0.176 0.000 2.321 191 E HA 0.364 4.714 4.350 -0.000 0.000 0.281 191 E C -0.344 176.382 176.600 0.209 0.000 0.910 191 E CA -0.674 55.812 56.400 0.143 0.000 0.770 191 E CB 1.508 31.260 29.700 0.086 0.000 1.225 191 E HN 0.698 nan 8.360 nan 0.000 0.417 192 E N 3.087 123.380 120.200 0.154 0.000 2.349 192 E HA 0.431 4.781 4.350 -0.000 0.000 0.262 192 E C -0.756 175.915 176.600 0.119 0.000 1.088 192 E CA -0.862 55.632 56.400 0.156 0.000 0.899 192 E CB 1.165 30.916 29.700 0.084 0.000 1.044 192 E HN 0.234 nan 8.360 nan 0.000 0.420 193 L N 2.733 124.007 121.223 0.085 0.000 2.298 193 L HA 0.434 4.774 4.340 -0.000 0.000 0.284 193 L C -1.187 175.747 176.870 0.107 0.000 1.013 193 L CA -0.386 54.467 54.840 0.021 0.000 0.824 193 L CB 0.723 42.625 42.059 -0.261 0.000 1.221 193 L HN 0.929 nan 8.230 nan 0.000 0.418 194 C N 2.193 121.609 119.300 0.193 0.000 3.239 194 C HA 0.421 4.881 4.460 -0.000 0.000 0.329 194 C C 1.061 176.153 174.990 0.170 0.000 1.252 194 C CA -1.109 58.013 59.018 0.173 0.000 1.323 194 C CB 0.689 28.401 27.740 -0.046 0.000 1.663 194 C HN 1.020 nan 8.230 nan 0.000 0.487 195 W N 1.020 122.425 121.300 0.175 0.000 2.402 195 W HA 0.025 4.685 4.660 0.000 0.000 0.286 195 W C 1.055 177.634 176.519 0.099 0.000 1.221 195 W CA 1.765 59.177 57.345 0.110 0.000 1.257 195 W CB -1.082 28.402 29.460 0.041 0.000 1.120 195 W HN 0.879 nan 8.180 nan 0.000 0.551 196 E N 0.902 120.462 120.200 -1.066 0.000 2.086 196 E HA -0.280 4.070 4.350 -0.000 0.000 0.200 196 E C 2.342 178.763 176.600 -0.299 0.000 1.012 196 E CA 2.937 58.739 56.400 -0.995 0.000 0.812 196 E CB -0.702 28.476 29.700 -0.872 0.000 0.743 196 E HN 0.381 nan 8.360 nan 0.000 0.453 197 M N -0.680 118.849 119.600 -0.117 0.000 2.325 197 M HA 0.106 4.586 4.480 -0.000 0.000 0.265 197 M C 2.093 178.529 176.300 0.226 0.000 1.094 197 M CA 1.210 56.549 55.300 0.064 0.000 1.161 197 M CB 0.123 32.800 32.600 0.129 0.000 1.358 197 M HN 0.148 nan 8.290 nan 0.000 0.446 198 A N 0.524 123.490 122.820 0.244 0.000 1.908 198 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 198 A C 2.352 180.098 177.584 0.270 0.000 1.181 198 A CA 1.882 54.104 52.037 0.309 0.000 0.627 198 A CB -1.797 17.365 19.000 0.271 0.000 0.818 198 A HN 0.878 nan 8.150 nan 0.000 0.445 199 C N -0.550 118.890 119.300 0.234 0.000 2.419 199 C HA -0.057 4.403 4.460 -0.000 0.000 0.281 199 C C 2.168 177.229 174.990 0.119 0.000 1.336 199 C CA 1.064 60.201 59.018 0.198 0.000 1.770 199 C CB -1.537 26.372 27.740 0.280 0.000 1.929 199 C HN 0.656 nan 8.230 nan 0.000 0.509 200 E N 0.343 120.585 120.200 0.070 0.000 2.072 200 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 200 E C 1.790 178.312 176.600 -0.130 0.000 0.985 200 E CA 1.412 57.770 56.400 -0.071 0.000 0.801 200 E CB -0.331 29.258 29.700 -0.185 0.000 0.750 200 E HN 0.759 nan 8.360 nan 0.000 0.452 201 F N 1.283 121.229 119.950 -0.006 0.000 2.186 201 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 201 F C 2.232 177.986 175.800 -0.076 0.000 1.090 201 F CA 1.120 59.093 58.000 -0.045 0.000 1.307 201 F CB -0.132 38.858 39.000 -0.017 0.000 1.019 201 F HN -0.025 nan 8.300 nan 0.000 0.489 202 D N 0.158 120.635 120.400 0.128 0.000 2.144 202 D HA -0.127 4.513 4.640 -0.000 0.000 0.199 202 D C 2.209 178.528 176.300 0.032 0.000 0.984 202 D CA 1.205 55.235 54.000 0.050 0.000 0.834 202 D CB -0.199 40.638 40.800 0.061 0.000 0.955 202 D HN 0.177 nan 8.370 nan 0.000 0.465 203 A N 0.115 122.952 122.820 0.028 0.000 2.121 203 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 203 A C 2.185 179.767 177.584 -0.004 0.000 1.154 203 A CA 0.984 53.027 52.037 0.011 0.000 0.679 203 A CB -0.570 18.432 19.000 0.004 0.000 0.795 203 A HN 0.363 nan 8.150 nan 0.000 0.458 204 M N -1.504 118.089 119.600 -0.011 0.000 2.509 204 M HA 0.221 4.701 4.480 -0.000 0.000 0.250 204 M C 1.166 177.477 176.300 0.018 0.000 1.132 204 M CA 1.072 56.364 55.300 -0.014 0.000 1.080 204 M CB 0.308 32.878 32.600 -0.051 0.000 1.408 204 M HN 0.610 nan 8.290 nan 0.000 0.484 205 G N 0.464 109.277 108.800 0.022 0.000 2.160 205 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.244 205 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.244 205 G C 0.527 175.450 174.900 0.037 0.000 1.022 205 G CA 0.389 45.505 45.100 0.026 0.000 0.741 205 G HN 0.643 nan 8.290 nan 0.000 0.508 206 A N -0.905 121.934 122.820 0.032 0.000 2.195 206 A HA 0.682 5.002 4.320 -0.000 0.000 0.210 206 A C 1.224 178.678 177.584 -0.217 0.000 1.165 206 A CA 0.602 52.669 52.037 0.050 0.000 0.806 206 A CB 0.175 19.313 19.000 0.229 0.000 0.847 206 A HN 0.627 nan 8.150 nan 0.000 0.482 207 L N -0.058 120.996 121.223 -0.280 0.000 2.360 207 L HA 0.364 4.704 4.340 -0.000 0.000 0.271 207 L C 0.703 177.489 176.870 -0.139 0.000 1.057 207 L CA -0.578 54.032 54.840 -0.384 0.000 0.803 207 L CB 1.527 43.397 42.059 -0.315 0.000 1.207 207 L HN 0.148 nan 8.230 nan 0.000 0.445 208 S N 0.024 115.671 115.700 -0.088 0.000 2.531 208 S HA 0.175 4.645 4.470 -0.000 0.000 0.279 208 S C 0.683 175.296 174.600 0.021 0.000 1.305 208 S CA 0.074 58.294 58.200 0.034 0.000 1.058 208 S CB 0.411 63.663 63.200 0.086 0.000 0.899 208 S HN 0.813 nan 8.310 nan 0.000 0.493 209 T N 1.423 115.994 114.554 0.029 0.000 3.087 209 T HA 0.356 4.706 4.350 -0.000 0.000 0.283 209 T C 0.722 175.378 174.700 -0.072 0.000 0.956 209 T CA -0.455 61.614 62.100 -0.052 0.000 0.894 209 T CB -0.057 68.764 68.868 -0.077 0.000 1.160 209 T HN 0.605 nan 8.240 nan 0.000 0.532 210 K N 0.190 120.570 120.400 -0.034 0.000 2.367 210 K HA 0.252 4.572 4.320 -0.000 0.000 0.194 210 K C -0.382 175.951 176.600 -0.446 0.000 1.027 210 K CA 0.223 56.357 56.287 -0.255 0.000 1.075 210 K CB 0.278 32.552 32.500 -0.376 0.000 0.845 210 K HN 0.420 nan 8.250 nan 0.000 0.529 211 Y N 0.118 120.407 120.300 -0.018 0.000 2.713 211 Y HA 0.222 4.772 4.550 -0.000 0.000 0.269 211 Y C 0.812 176.726 175.900 0.023 0.000 1.106 211 Y CA -0.757 57.345 58.100 0.004 0.000 1.174 211 Y CB -0.030 38.443 38.460 0.020 0.000 1.186 211 Y HN -0.011 nan 8.280 nan 0.000 0.555 212 N N 0.669 119.427 118.700 0.096 0.000 2.223 212 N HA -0.163 4.577 4.740 -0.000 0.000 0.185 212 N C 0.986 176.594 175.510 0.162 0.000 1.016 212 N CA 1.483 54.619 53.050 0.143 0.000 0.863 212 N CB 0.057 38.589 38.487 0.074 0.000 0.983 212 N HN 0.477 nan 8.380 nan 0.000 0.429 213 D N -0.069 120.378 120.400 0.079 0.000 2.269 213 D HA -0.044 4.596 4.640 -0.000 0.000 0.208 213 D C 0.521 176.859 176.300 0.063 0.000 0.963 213 D CA 0.947 54.968 54.000 0.035 0.000 0.864 213 D CB 0.030 40.829 40.800 -0.002 0.000 0.936 213 D HN 0.337 nan 8.370 nan 0.000 0.505 214 T N -1.781 112.844 114.554 0.118 0.000 3.401 214 T HA 0.340 4.690 4.350 -0.000 0.000 0.341 214 T C -2.304 172.488 174.700 0.153 0.000 1.674 214 T CA -1.714 60.462 62.100 0.128 0.000 1.600 214 T CB 1.809 70.765 68.868 0.147 0.000 0.974 214 T HN -0.277 nan 8.240 nan 0.000 0.672 215 P HA -0.170 nan 4.420 nan 0.000 0.216 215 P C 1.316 178.681 177.300 0.108 0.000 1.154 215 P CA 1.307 64.501 63.100 0.156 0.000 0.865 215 P CB 0.122 31.935 31.700 0.188 0.000 0.789 216 E N -0.889 119.362 120.200 0.085 0.000 2.516 216 E HA -0.094 4.256 4.350 -0.000 0.000 0.199 216 E C 1.122 177.730 176.600 0.013 0.000 1.069 216 E CA 0.630 57.060 56.400 0.050 0.000 0.876 216 E CB -0.194 29.532 29.700 0.044 0.000 0.843 216 E HN 0.392 nan 8.360 nan 0.000 0.530 217 K N -0.533 119.869 120.400 0.005 0.000 2.413 217 K HA 0.235 4.555 4.320 -0.000 0.000 0.204 217 K C 1.488 177.906 176.600 -0.303 0.000 1.041 217 K CA 0.092 56.326 56.287 -0.088 0.000 1.082 217 K CB 0.946 33.440 32.500 -0.011 0.000 0.871 217 K HN -0.038 nan 8.250 nan 0.000 0.535 218 A N 1.176 123.898 122.820 -0.163 0.000 1.873 218 A HA -0.054 4.266 4.320 -0.000 0.000 0.215 218 A C 1.373 178.823 177.584 -0.224 0.000 1.186 218 A CA 1.164 53.080 52.037 -0.202 0.000 0.616 218 A CB -0.090 18.939 19.000 0.049 0.000 0.823 218 A HN 0.153 nan 8.150 nan 0.000 0.442 219 S N 0.868 116.505 115.700 -0.104 0.000 2.400 219 S HA 0.376 4.846 4.470 -0.000 0.000 0.295 219 S C 0.260 174.794 174.600 -0.110 0.000 1.113 219 S CA -0.665 57.497 58.200 -0.063 0.000 1.064 219 S CB -0.232 62.968 63.200 0.000 0.000 0.990 219 S HN 0.465 nan 8.310 nan 0.000 0.502 220 R N 3.036 123.459 120.500 -0.128 0.000 2.681 220 R HA 0.222 4.562 4.340 -0.000 0.000 0.277 220 R C -0.719 175.524 176.300 -0.095 0.000 1.563 220 R CA -0.639 55.392 56.100 -0.115 0.000 1.673 220 R CB -0.665 29.545 30.300 -0.151 0.000 1.258 220 R HN 0.381 nan 8.270 nan 0.000 0.650 221 T N 2.495 116.953 114.554 -0.160 0.000 2.866 221 T HA -0.071 4.279 4.350 -0.000 0.000 0.293 221 T C -0.091 174.441 174.700 -0.280 0.000 1.005 221 T CA 0.864 62.761 62.100 -0.339 0.000 1.162 221 T CB -0.131 68.399 68.868 -0.564 0.000 0.968 221 T HN 0.549 nan 8.240 nan 0.000 0.530 222 Y N -1.020 119.287 120.300 0.012 0.000 4.936 222 Y HA -0.198 4.352 4.550 -0.000 0.000 0.260 222 Y C 0.662 176.562 175.900 -0.001 0.000 0.928 222 Y CA 0.335 58.440 58.100 0.007 0.000 1.869 222 Y CB -2.335 36.127 38.460 0.002 0.000 1.344 222 Y HN 0.757 nan 8.280 nan 0.000 0.521 223 D N 0.251 120.713 120.400 0.104 0.000 2.302 223 D HA 0.607 5.247 4.640 -0.000 0.000 0.248 223 D C 1.250 177.564 176.300 0.023 0.000 1.094 223 D CA 0.709 54.743 54.000 0.056 0.000 0.897 223 D CB 1.346 42.169 40.800 0.038 0.000 1.200 223 D HN 0.226 nan 8.370 nan 0.000 0.429 224 A N 3.466 126.247 122.820 -0.065 0.000 2.076 224 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 224 A C 1.264 178.728 177.584 -0.201 0.000 1.160 224 A CA 1.199 53.133 52.037 -0.172 0.000 0.653 224 A CB -0.354 18.457 19.000 -0.316 0.000 0.801 224 A HN 0.704 nan 8.150 nan 0.000 0.455 225 H N -0.134 118.996 119.070 0.099 0.000 2.505 225 H HA 0.114 4.670 4.556 -0.000 0.000 0.289 225 H C 0.500 175.929 175.328 0.170 0.000 1.052 225 H CA 0.013 56.147 56.048 0.143 0.000 1.156 225 H CB -0.201 29.675 29.762 0.190 0.000 1.507 225 H HN 0.706 nan 8.280 nan 0.000 0.548 226 R N 1.713 122.317 120.500 0.174 0.000 2.784 226 R HA 0.064 4.404 4.340 -0.000 0.000 0.266 226 R C -0.284 176.120 176.300 0.175 0.000 1.044 226 R CA 0.387 56.561 56.100 0.123 0.000 1.151 226 R CB 0.407 30.747 30.300 0.067 0.000 1.037 226 R HN 0.071 nan 8.270 nan 0.000 0.478 227 D N -0.187 120.315 120.400 0.171 0.000 2.996 227 D HA 0.216 4.856 4.640 -0.000 0.000 0.343 227 D C -0.065 176.310 176.300 0.124 0.000 1.574 227 D CA 0.098 54.197 54.000 0.165 0.000 0.773 227 D CB 0.274 41.198 40.800 0.207 0.000 1.241 227 D HN 0.932 nan 8.370 nan 0.000 0.469 228 G N 0.385 109.260 108.800 0.125 0.000 2.406 228 G HA2 0.254 4.214 3.960 -0.000 0.000 0.680 228 G HA3 0.254 4.214 3.960 -0.000 0.000 0.680 228 G C -0.630 174.355 174.900 0.142 0.000 1.338 228 G CA -0.678 44.491 45.100 0.115 0.000 0.941 228 G HN 0.348 nan 8.290 nan 0.000 0.633 229 F N -0.577 119.440 119.950 0.112 0.000 2.368 229 F HA 0.833 5.360 4.527 0.000 0.000 0.315 229 F C 0.215 176.066 175.800 0.085 0.000 1.145 229 F CA -1.479 56.578 58.000 0.095 0.000 1.095 229 F CB 1.338 40.429 39.000 0.153 0.000 1.286 229 F HN 0.405 nan 8.300 nan 0.000 0.530 230 V N 4.028 124.147 119.914 0.341 0.000 2.347 230 V HA 0.260 4.380 4.120 -0.000 0.000 0.280 230 V C 0.255 176.577 176.094 0.379 0.000 1.021 230 V CA -0.870 61.559 62.300 0.215 0.000 0.847 230 V CB 1.053 32.979 31.823 0.172 0.000 0.990 230 V HN 0.856 nan 8.190 nan 0.000 0.444 231 I N 4.605 125.345 120.570 0.284 0.000 2.813 231 I HA 0.468 4.638 4.170 -0.000 0.000 0.287 231 I C 0.521 176.780 176.117 0.238 0.000 1.196 231 I CA 0.629 62.119 61.300 0.317 0.000 1.421 231 I CB 0.827 38.951 38.000 0.207 0.000 1.365 231 I HN 0.816 nan 8.210 nan 0.000 0.591 232 A N 4.664 127.569 122.820 0.141 0.000 2.583 232 A HA 0.878 5.198 4.320 -0.000 0.000 0.289 232 A C -0.651 176.923 177.584 -0.016 0.000 1.151 232 A CA -0.048 52.015 52.037 0.043 0.000 0.695 232 A CB 1.236 20.267 19.000 0.053 0.000 1.290 232 A HN 0.852 nan 8.150 nan 0.000 0.419 233 G N -1.917 106.823 108.800 -0.100 0.000 2.798 233 G HA2 0.954 4.914 3.960 -0.000 0.000 0.286 233 G HA3 0.954 4.914 3.960 -0.000 0.000 0.286 233 G C -0.011 174.772 174.900 -0.195 0.000 1.389 233 G CA -0.260 44.791 45.100 -0.082 0.000 0.894 233 G HN 2.384 nan 8.290 nan 0.000 0.488 234 G N -2.270 106.401 108.800 -0.216 0.000 2.325 234 G HA2 0.601 4.561 3.960 -0.000 0.000 0.285 234 G HA3 0.601 4.561 3.960 -0.000 0.000 0.285 234 G C -0.291 174.593 174.900 -0.027 0.000 1.303 234 G CA 0.195 45.045 45.100 -0.417 0.000 0.970 234 G HN 2.025 nan 8.290 nan 0.000 0.490 235 G N -1.844 106.939 108.800 -0.028 0.000 2.682 235 G HA2 1.037 4.997 3.960 -0.000 0.000 0.290 235 G HA3 1.037 4.997 3.960 -0.000 0.000 0.290 235 G C -0.317 174.577 174.900 -0.010 0.000 1.425 235 G CA 0.374 45.511 45.100 0.061 0.000 0.807 235 G HN 2.131 nan 8.290 nan 0.000 0.482 236 G N -1.370 107.418 108.800 -0.019 0.000 2.673 236 G HA2 0.685 4.644 3.960 -0.000 0.000 0.292 236 G HA3 0.685 4.644 3.960 -0.000 0.000 0.292 236 G C -1.714 173.147 174.900 -0.065 0.000 1.450 236 G CA -0.589 44.470 45.100 -0.068 0.000 0.837 236 G HN 1.019 nan 8.290 nan 0.000 0.505 237 M N 0.767 120.316 119.600 -0.085 0.000 2.365 237 M HA 0.628 5.108 4.480 -0.000 0.000 0.288 237 M C -1.174 175.070 176.300 -0.093 0.000 1.152 237 M CA -0.640 54.613 55.300 -0.078 0.000 0.948 237 M CB 2.183 34.735 32.600 -0.080 0.000 1.729 237 M HN 1.246 nan 8.290 nan 0.000 0.487 238 V N 1.465 121.320 119.914 -0.098 0.000 2.914 238 V HA 0.907 5.027 4.120 -0.000 0.000 0.314 238 V C -1.168 174.834 176.094 -0.154 0.000 1.084 238 V CA -0.931 61.290 62.300 -0.132 0.000 0.963 238 V CB 1.925 33.651 31.823 -0.162 0.000 1.025 238 V HN 0.609 nan 8.190 nan 0.000 0.432 239 V N 3.375 123.174 119.914 -0.192 0.000 2.320 239 V HA 0.316 4.436 4.120 -0.000 0.000 0.265 239 V C 0.143 176.070 176.094 -0.279 0.000 1.048 239 V CA -0.341 61.754 62.300 -0.341 0.000 0.865 239 V CB 1.005 32.631 31.823 -0.327 0.000 1.043 239 V HN 0.722 nan 8.190 nan 0.000 0.474 240 V N 5.091 124.825 119.914 -0.299 0.000 2.432 240 V HA 0.418 4.538 4.120 -0.000 0.000 0.271 240 V C 0.155 176.104 176.094 -0.242 0.000 1.046 240 V CA -0.178 61.989 62.300 -0.223 0.000 0.945 240 V CB 1.182 32.887 31.823 -0.196 0.000 0.992 240 V HN 0.953 nan 8.190 nan 0.000 0.471 241 E N 2.906 122.999 120.200 -0.178 0.000 2.340 241 E HA 0.328 4.678 4.350 -0.000 0.000 0.273 241 E C -0.812 175.728 176.600 -0.101 0.000 0.891 241 E CA -0.775 55.527 56.400 -0.165 0.000 0.757 241 E CB 1.828 31.449 29.700 -0.133 0.000 1.231 241 E HN 0.679 nan 8.360 nan 0.000 0.439 242 E N 3.988 124.131 120.200 -0.095 0.000 2.366 242 E HA -0.021 4.329 4.350 -0.000 0.000 0.266 242 E C 0.892 177.499 176.600 0.013 0.000 1.015 242 E CA -0.112 56.266 56.400 -0.037 0.000 0.906 242 E CB 1.052 30.733 29.700 -0.032 0.000 0.979 242 E HN 0.644 nan 8.360 nan 0.000 0.443 243 L N 5.876 127.100 121.223 0.001 0.000 1.965 243 L HA -0.293 4.047 4.340 -0.000 0.000 0.226 243 L C 1.887 178.769 176.870 0.020 0.000 1.083 243 L CA 2.108 56.950 54.840 0.003 0.000 0.790 243 L CB -0.503 41.553 42.059 -0.005 0.000 0.898 243 L HN 0.581 nan 8.230 nan 0.000 0.439 244 E N -1.084 119.132 120.200 0.026 0.000 2.130 244 E HA -0.276 4.074 4.350 -0.000 0.000 0.196 244 E C 2.238 178.857 176.600 0.032 0.000 0.998 244 E CA 1.484 57.898 56.400 0.022 0.000 0.806 244 E CB -0.714 29.000 29.700 0.022 0.000 0.738 244 E HN 0.702 nan 8.360 nan 0.000 0.459 245 H N 0.227 119.281 119.070 -0.027 0.000 2.389 245 H HA 0.059 4.615 4.556 -0.000 0.000 0.299 245 H C 1.802 177.112 175.328 -0.030 0.000 1.081 245 H CA 1.542 57.574 56.048 -0.026 0.000 1.345 245 H CB 0.233 29.976 29.762 -0.031 0.000 1.393 245 H HN 0.124 nan 8.280 nan 0.000 0.520 246 A N 1.085 123.974 122.820 0.115 0.000 1.898 246 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 246 A C 2.832 180.408 177.584 -0.013 0.000 1.181 246 A CA 0.966 53.034 52.037 0.051 0.000 0.620 246 A CB -0.734 18.277 19.000 0.019 0.000 0.819 246 A HN 0.388 nan 8.150 nan 0.000 0.442 247 L N -0.685 120.525 121.223 -0.020 0.000 2.027 247 L HA -0.173 4.167 4.340 -0.000 0.000 0.206 247 L C 3.102 179.943 176.870 -0.048 0.000 1.074 247 L CA 1.032 55.854 54.840 -0.031 0.000 0.745 247 L CB -0.652 41.392 42.059 -0.024 0.000 0.898 247 L HN 0.416 nan 8.230 nan 0.000 0.433 248 A N 1.140 123.917 122.820 -0.072 0.000 1.948 248 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 248 A C 2.210 179.735 177.584 -0.100 0.000 1.177 248 A CA 2.038 54.017 52.037 -0.095 0.000 0.636 248 A CB -0.616 18.299 19.000 -0.143 0.000 0.815 248 A HN 0.597 nan 8.150 nan 0.000 0.449 249 R N -0.859 119.572 120.500 -0.114 0.000 2.388 249 R HA 0.342 4.682 4.340 -0.000 0.000 0.247 249 R C 0.890 177.166 176.300 -0.040 0.000 0.931 249 R CA 0.530 56.581 56.100 -0.082 0.000 1.082 249 R CB -0.869 29.375 30.300 -0.093 0.000 1.135 249 R HN 0.689 nan 8.270 nan 0.000 0.525 250 G N 0.964 109.742 108.800 -0.036 0.000 2.395 250 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.300 250 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.300 250 G C 0.265 175.161 174.900 -0.007 0.000 0.998 250 G CA 0.389 45.477 45.100 -0.020 0.000 1.046 250 G HN 0.723 nan 8.290 nan 0.000 0.513 251 A N -0.424 122.393 122.820 -0.006 0.000 2.287 251 A HA 0.652 4.972 4.320 -0.000 0.000 0.273 251 A C 0.365 177.957 177.584 0.013 0.000 1.091 251 A CA -0.075 51.968 52.037 0.011 0.000 0.817 251 A CB 0.465 19.471 19.000 0.009 0.000 1.069 251 A HN 1.225 nan 8.150 nan 0.000 0.492 252 H N 0.733 119.749 119.070 -0.090 0.000 2.800 252 H HA 0.458 5.014 4.556 -0.000 0.000 0.291 252 H C -0.695 174.522 175.328 -0.185 0.000 1.076 252 H CA -0.327 55.622 56.048 -0.166 0.000 1.452 252 H CB -0.126 29.495 29.762 -0.236 0.000 1.461 252 H HN 0.389 nan 8.280 nan 0.000 0.488 253 I N 7.313 127.550 120.570 -0.554 0.000 2.307 253 I HA 0.004 4.174 4.170 -0.000 0.000 0.289 253 I C 0.193 175.946 176.117 -0.607 0.000 1.021 253 I CA -0.432 60.603 61.300 -0.442 0.000 1.224 253 I CB 0.694 38.575 38.000 -0.198 0.000 1.376 253 I HN 0.732 nan 8.210 nan 0.000 0.470 254 Y N 5.225 125.240 120.300 -0.474 0.000 2.163 254 Y HA 0.097 4.647 4.550 -0.000 0.000 0.288 254 Y C 1.312 177.105 175.900 -0.178 0.000 1.136 254 Y CA 1.200 59.112 58.100 -0.313 0.000 1.147 254 Y CB 0.123 38.471 38.460 -0.187 0.000 0.987 254 Y HN 0.682 nan 8.280 nan 0.000 0.509 255 A N -0.878 121.956 122.820 0.024 0.000 2.544 255 A HA 0.411 4.731 4.320 -0.000 0.000 0.291 255 A C -1.474 176.097 177.584 -0.022 0.000 1.055 255 A CA -0.824 51.209 52.037 -0.006 0.000 0.651 255 A CB 0.709 19.715 19.000 0.011 0.000 1.296 255 A HN 0.079 nan 8.150 nan 0.000 0.431 256 E N 0.556 120.744 120.200 -0.021 0.000 2.191 256 E HA 0.599 4.949 4.350 -0.000 0.000 0.278 256 E C -1.171 175.420 176.600 -0.017 0.000 0.972 256 E CA -0.606 55.780 56.400 -0.023 0.000 0.804 256 E CB 0.896 30.585 29.700 -0.018 0.000 1.110 256 E HN 0.487 nan 8.360 nan 0.000 0.394 257 I N 5.840 126.396 120.570 -0.022 0.000 2.294 257 I HA 0.021 4.191 4.170 -0.000 0.000 0.295 257 I C 1.093 177.216 176.117 0.009 0.000 1.098 257 I CA -0.287 61.005 61.300 -0.013 0.000 1.277 257 I CB 0.790 38.768 38.000 -0.036 0.000 1.434 257 I HN 0.504 nan 8.210 nan 0.000 0.498 258 V N 2.615 122.541 119.914 0.020 0.000 3.647 258 V HA 0.473 4.593 4.120 -0.000 0.000 0.279 258 V C 0.751 176.875 176.094 0.051 0.000 1.314 258 V CA 0.196 62.513 62.300 0.028 0.000 1.125 258 V CB -0.271 31.563 31.823 0.019 0.000 0.907 258 V HN 0.715 nan 8.190 nan 0.000 0.434 259 G N -0.465 108.378 108.800 0.072 0.000 2.766 259 G HA2 0.526 4.486 3.960 -0.000 0.000 0.297 259 G HA3 0.526 4.486 3.960 -0.000 0.000 0.297 259 G C -2.293 172.712 174.900 0.174 0.000 1.431 259 G CA -0.542 44.620 45.100 0.104 0.000 1.042 259 G HN 0.300 nan 8.290 nan 0.000 0.542 260 Y N 1.506 121.821 120.300 0.025 0.000 2.332 260 Y HA 0.688 5.238 4.550 -0.000 0.000 0.325 260 Y C -0.092 175.833 175.900 0.041 0.000 1.054 260 Y CA -1.261 56.854 58.100 0.025 0.000 1.119 260 Y CB 1.739 40.215 38.460 0.026 0.000 1.168 260 Y HN 0.818 nan 8.280 nan 0.000 0.439 261 G N 3.117 111.822 108.800 -0.159 0.000 2.416 261 G HA2 0.741 4.701 3.960 -0.000 0.000 0.329 261 G HA3 0.741 4.701 3.960 -0.000 0.000 0.329 261 G C -1.629 173.064 174.900 -0.345 0.000 1.173 261 G CA -0.607 44.340 45.100 -0.255 0.000 0.929 261 G HN 1.144 nan 8.290 nan 0.000 0.475 262 A N 1.504 124.140 122.820 -0.307 0.000 2.476 262 A HA 0.828 5.148 4.320 -0.000 0.000 0.280 262 A C -0.047 177.520 177.584 -0.029 0.000 1.081 262 A CA -0.107 51.881 52.037 -0.082 0.000 0.753 262 A CB 1.162 20.080 19.000 -0.138 0.000 1.248 262 A HN 1.535 nan 8.150 nan 0.000 0.424 263 T N -1.416 113.167 114.554 0.047 0.000 2.804 263 T HA 0.860 5.210 4.350 -0.000 0.000 0.290 263 T C -0.280 174.441 174.700 0.035 0.000 1.099 263 T CA -0.493 61.612 62.100 0.009 0.000 1.011 263 T CB 1.768 70.622 68.868 -0.023 0.000 1.291 263 T HN 1.346 nan 8.240 nan 0.000 0.523 264 S N -0.926 114.776 115.700 0.004 0.000 2.536 264 S HA 0.452 4.922 4.470 -0.000 0.000 0.287 264 S C -0.102 174.492 174.600 -0.010 0.000 1.101 264 S CA -0.638 57.568 58.200 0.011 0.000 0.950 264 S CB 1.535 64.738 63.200 0.006 0.000 1.056 264 S HN 0.692 nan 8.310 nan 0.000 0.481 265 D N 2.806 123.203 120.400 -0.005 0.000 2.137 265 D HA 0.124 4.764 4.640 -0.000 0.000 0.202 265 D C 1.571 177.865 176.300 -0.010 0.000 0.970 265 D CA 1.410 55.399 54.000 -0.019 0.000 0.837 265 D CB -0.597 40.196 40.800 -0.011 0.000 0.981 265 D HN 1.030 nan 8.370 nan 0.000 0.475 266 G N 0.561 109.363 108.800 0.003 0.000 2.321 266 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.287 266 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.287 266 G C 0.695 175.597 174.900 0.003 0.000 1.018 266 G CA 1.025 46.127 45.100 0.003 0.000 0.855 266 G HN 0.623 nan 8.290 nan 0.000 0.507 267 A N -0.994 121.830 122.820 0.008 0.000 2.899 267 A HA 0.671 4.991 4.320 -0.000 0.000 0.209 267 A C 0.640 178.235 177.584 0.019 0.000 2.128 267 A CA 0.769 52.811 52.037 0.009 0.000 1.768 267 A CB 0.242 19.243 19.000 0.003 0.000 1.238 267 A HN 0.380 nan 8.150 nan 0.000 0.375 268 D N 0.284 120.700 120.400 0.026 0.000 2.210 268 D HA 0.450 5.090 4.640 -0.000 0.000 0.249 268 D C -0.100 176.231 176.300 0.051 0.000 1.062 268 D CA -0.336 53.685 54.000 0.036 0.000 0.891 268 D CB 1.196 42.019 40.800 0.038 0.000 1.186 268 D HN 0.220 nan 8.370 nan 0.000 0.432 274 G N -0.329 108.425 108.800 -0.076 0.000 2.781 274 G HA2 0.182 4.142 3.960 -0.000 0.000 0.208 274 G HA3 0.182 4.142 3.960 -0.000 0.000 0.208 274 G C 0.820 175.630 174.900 -0.151 0.000 1.099 274 G CA 0.674 45.701 45.100 -0.120 0.000 0.776 274 G HN 0.861 nan 8.290 nan 0.000 0.532 275 E N 0.799 120.935 120.200 -0.108 0.000 2.085 275 E HA -0.090 4.260 4.350 -0.000 0.000 0.194 275 E C 2.483 179.004 176.600 -0.133 0.000 0.994 275 E CA 1.279 57.617 56.400 -0.103 0.000 0.801 275 E CB -0.430 29.228 29.700 -0.070 0.000 0.743 275 E HN 0.287 nan 8.360 nan 0.000 0.453 276 G N 0.508 109.219 108.800 -0.148 0.000 2.422 276 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 276 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 276 G C 1.628 176.373 174.900 -0.258 0.000 1.146 276 G CA 0.869 45.874 45.100 -0.158 0.000 0.769 276 G HN 0.418 nan 8.290 nan 0.000 0.547 277 A N 0.140 122.690 122.820 -0.450 0.000 1.898 277 A HA 0.121 4.441 4.320 -0.000 0.000 0.216 277 A C 2.600 179.973 177.584 -0.352 0.000 1.181 277 A CA 1.688 53.235 52.037 -0.817 0.000 0.620 277 A CB -0.580 17.681 19.000 -1.232 0.000 0.819 277 A HN 0.230 nan 8.150 nan 0.000 0.442 278 V N 0.114 119.891 119.914 -0.228 0.000 2.261 278 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 278 V C 2.642 178.671 176.094 -0.108 0.000 1.047 278 V CA 2.326 64.547 62.300 -0.133 0.000 1.015 278 V CB -0.834 30.922 31.823 -0.112 0.000 0.642 278 V HN 0.529 nan 8.190 nan 0.000 0.446 279 R N -1.016 119.420 120.500 -0.108 0.000 2.105 279 R HA -0.218 4.122 4.340 -0.000 0.000 0.239 279 R C 2.409 178.669 176.300 -0.067 0.000 1.135 279 R CA 1.810 57.858 56.100 -0.085 0.000 0.967 279 R CB -0.907 29.344 30.300 -0.082 0.000 0.861 279 R HN 0.581 nan 8.270 nan 0.000 0.442 280 C N 0.594 119.862 119.300 -0.053 0.000 2.453 280 C HA -0.042 4.418 4.460 -0.000 0.000 0.277 280 C C 2.616 177.629 174.990 0.038 0.000 1.262 280 C CA 0.740 59.763 59.018 0.007 0.000 1.718 280 C CB -0.665 27.131 27.740 0.094 0.000 2.031 280 C HN 0.462 nan 8.230 nan 0.000 0.480 281 M N 0.184 119.819 119.600 0.058 0.000 2.117 281 M HA -0.153 4.327 4.480 -0.000 0.000 0.262 281 M C 2.239 178.524 176.300 -0.024 0.000 1.065 281 M CA 1.850 57.183 55.300 0.054 0.000 1.114 281 M CB -0.462 32.175 32.600 0.061 0.000 1.361 281 M HN 0.379 nan 8.290 nan 0.000 0.408 282 K N -0.024 120.338 120.400 -0.063 0.000 2.148 282 K HA -0.124 4.196 4.320 -0.000 0.000 0.204 282 K C 1.956 178.545 176.600 -0.019 0.000 1.050 282 K CA 1.261 57.508 56.287 -0.067 0.000 0.942 282 K CB -0.213 32.238 32.500 -0.080 0.000 0.724 282 K HN 0.356 nan 8.250 nan 0.000 0.446 283 M N 0.478 120.059 119.600 -0.032 0.000 2.175 283 M HA -0.120 4.360 4.480 -0.000 0.000 0.264 283 M C 2.056 178.363 176.300 0.012 0.000 1.063 283 M CA 1.608 56.886 55.300 -0.036 0.000 1.119 283 M CB -0.018 32.535 32.600 -0.078 0.000 1.377 283 M HN 0.157 nan 8.290 nan 0.000 0.415 284 A N 0.151 122.981 122.820 0.017 0.000 2.014 284 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 284 A C 1.909 179.530 177.584 0.062 0.000 1.163 284 A CA 1.251 53.316 52.037 0.047 0.000 0.652 284 A CB -0.546 18.490 19.000 0.060 0.000 0.808 284 A HN 0.633 nan 8.150 nan 0.000 0.449 285 M N -1.171 118.457 119.600 0.047 0.000 2.558 285 M HA 0.050 4.530 4.480 -0.000 0.000 0.255 285 M C 0.624 176.951 176.300 0.045 0.000 1.113 285 M CA 0.051 55.373 55.300 0.037 0.000 1.097 285 M CB -0.151 32.444 32.600 -0.009 0.000 1.426 285 M HN 0.498 nan 8.290 nan 0.000 0.488 286 H N 0.393 119.450 119.070 -0.022 0.000 3.070 286 H HA 0.209 4.765 4.556 -0.000 0.000 0.313 286 H C 1.150 176.474 175.328 -0.007 0.000 0.997 286 H CA 1.588 57.624 56.048 -0.020 0.000 1.438 286 H CB 0.258 30.006 29.762 -0.024 0.000 1.455 286 H HN 0.442 nan 8.280 nan 0.000 0.575 287 G N 3.137 111.665 108.800 -0.453 0.000 2.199 287 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.254 287 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.254 287 G C -0.037 174.790 174.900 -0.122 0.000 0.982 287 G CA 0.215 45.142 45.100 -0.288 0.000 0.632 287 G HN 0.677 nan 8.290 nan 0.000 0.529 288 V N 2.688 122.557 119.914 -0.076 0.000 2.387 288 V HA 0.340 4.460 4.120 -0.000 0.000 0.260 288 V C 1.318 177.394 176.094 -0.030 0.000 1.054 288 V CA 0.511 62.794 62.300 -0.030 0.000 0.967 288 V CB 1.085 32.910 31.823 0.003 0.000 1.036 288 V HN 0.513 nan 8.190 nan 0.000 0.481 289 D N 2.516 122.900 120.400 -0.027 0.000 2.363 289 D HA -0.055 4.585 4.640 -0.000 0.000 0.220 289 D C 0.883 177.181 176.300 -0.004 0.000 0.994 289 D CA 0.418 54.406 54.000 -0.021 0.000 0.890 289 D CB -0.146 40.641 40.800 -0.022 0.000 0.906 289 D HN 0.604 nan 8.370 nan 0.000 0.530 290 T N -2.466 112.091 114.554 0.006 0.000 2.888 290 T HA 0.562 4.912 4.350 -0.000 0.000 0.284 290 T C -2.604 172.116 174.700 0.034 0.000 1.017 290 T CA -1.933 60.177 62.100 0.017 0.000 1.022 290 T CB 2.135 71.013 68.868 0.016 0.000 1.013 290 T HN -0.148 nan 8.240 nan 0.000 0.465 291 P HA 0.305 nan 4.420 nan 0.000 0.274 291 P C -0.452 176.890 177.300 0.071 0.000 1.237 291 P CA -0.680 62.461 63.100 0.068 0.000 0.793 291 P CB 0.563 32.296 31.700 0.055 0.000 0.977 292 I N 3.007 123.643 120.570 0.110 0.000 2.436 292 I HA 0.011 4.181 4.170 -0.000 0.000 0.289 292 I C 1.324 177.438 176.117 -0.005 0.000 1.083 292 I CA 0.339 61.680 61.300 0.069 0.000 1.372 292 I CB -0.066 38.009 38.000 0.125 0.000 1.408 292 I HN 0.316 nan 8.210 nan 0.000 0.516 293 D N 5.043 125.452 120.400 0.015 0.000 2.162 293 D HA -0.100 4.540 4.640 -0.000 0.000 0.203 293 D C 0.128 176.459 176.300 0.052 0.000 0.967 293 D CA 1.513 55.526 54.000 0.022 0.000 0.840 293 D CB 0.299 41.123 40.800 0.040 0.000 0.972 293 D HN 0.535 nan 8.370 nan 0.000 0.482 294 Y N 0.136 120.382 120.300 -0.089 0.000 2.504 294 Y HA 0.445 4.995 4.550 -0.000 0.000 0.344 294 Y C -2.002 173.838 175.900 -0.101 0.000 1.023 294 Y CA -1.464 56.572 58.100 -0.106 0.000 1.020 294 Y CB 1.478 39.876 38.460 -0.105 0.000 1.282 294 Y HN -0.223 nan 8.280 nan 0.000 0.454 295 L N 6.699 127.264 121.223 -1.097 0.000 2.376 295 L HA 0.519 4.859 4.340 -0.000 0.000 0.275 295 L C -1.589 174.629 176.870 -1.088 0.000 0.987 295 L CA -0.444 53.884 54.840 -0.854 0.000 0.828 295 L CB 1.518 43.302 42.059 -0.458 0.000 1.249 295 L HN 0.788 nan 8.230 nan 0.000 0.409 296 N N 3.283 121.547 118.700 -0.727 0.000 2.462 296 N HA 0.236 4.976 4.740 -0.000 0.000 0.242 296 N C -0.520 174.858 175.510 -0.220 0.000 1.010 296 N CA -0.019 52.836 53.050 -0.326 0.000 0.939 296 N CB 0.952 39.418 38.487 -0.034 0.000 1.127 296 N HN 0.818 nan 8.380 nan 0.000 0.509 297 S N 2.690 118.300 115.700 -0.150 0.000 2.645 297 S HA 0.033 4.503 4.470 -0.000 0.000 0.266 297 S C 1.306 175.802 174.600 -0.174 0.000 1.258 297 S CA -0.389 57.742 58.200 -0.113 0.000 0.990 297 S CB 1.535 64.778 63.200 0.071 0.000 0.967 297 S HN 0.633 nan 8.310 nan 0.000 0.556 298 Q N 1.800 121.458 119.800 -0.237 0.000 2.050 298 Q HA 0.056 4.396 4.340 -0.000 0.000 0.202 298 Q C 1.439 177.292 176.000 -0.245 0.000 0.980 298 Q CA 1.981 57.605 55.803 -0.298 0.000 0.840 298 Q CB -1.458 27.125 28.738 -0.259 0.000 0.898 298 Q HN 1.555 nan 8.270 nan 0.000 0.424 299 G N 0.416 109.117 108.800 -0.165 0.000 2.396 299 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.288 299 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.288 299 G C 0.479 175.208 174.900 -0.285 0.000 0.926 299 G CA 0.671 45.587 45.100 -0.307 0.000 1.211 299 G HN 0.482 nan 8.290 nan 0.000 0.496 300 T N -0.510 113.917 114.554 -0.212 0.000 2.833 300 T HA 0.036 4.386 4.350 -0.000 0.000 0.269 300 T C 1.752 176.451 174.700 -0.002 0.000 1.054 300 T CA 1.925 63.931 62.100 -0.158 0.000 1.135 300 T CB -0.085 68.742 68.868 -0.070 0.000 0.869 300 T HN 1.779 nan 8.240 nan 0.000 0.466 301 S N 0.649 116.322 115.700 -0.046 0.000 3.305 301 S HA -0.141 4.329 4.470 -0.000 0.000 0.279 301 S C 0.282 174.941 174.600 0.097 0.000 1.292 301 S CA 0.656 58.849 58.200 -0.012 0.000 0.914 301 S CB -2.058 61.145 63.200 0.005 0.000 1.125 301 S HN 0.888 nan 8.310 nan 0.000 0.668 302 T N -0.967 113.670 114.554 0.140 0.000 2.902 302 T HA 0.664 5.014 4.350 -0.000 0.000 0.283 302 T C -1.389 173.397 174.700 0.144 0.000 1.009 302 T CA -1.477 60.734 62.100 0.185 0.000 1.051 302 T CB 1.507 70.537 68.868 0.269 0.000 0.999 302 T HN -0.047 nan 8.240 nan 0.000 0.474 303 P HA -0.138 nan 4.420 nan 0.000 0.211 303 P C 1.718 179.087 177.300 0.115 0.000 1.181 303 P CA 0.760 63.930 63.100 0.117 0.000 0.929 303 P CB -0.118 31.648 31.700 0.109 0.000 0.789 304 V N -0.507 119.479 119.914 0.120 0.000 2.453 304 V HA -0.113 4.007 4.120 -0.000 0.000 0.247 304 V C 2.555 178.721 176.094 0.119 0.000 1.048 304 V CA 2.310 64.676 62.300 0.110 0.000 1.049 304 V CB -1.960 29.928 31.823 0.108 0.000 0.672 304 V HN 0.210 nan 8.190 nan 0.000 0.457 305 G N 0.249 109.135 108.800 0.143 0.000 2.459 305 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 305 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 305 G C 1.202 176.184 174.900 0.137 0.000 1.183 305 G CA 1.214 46.396 45.100 0.138 0.000 0.776 305 G HN 0.501 nan 8.290 nan 0.000 0.552 306 D N 0.071 120.561 120.400 0.150 0.000 2.144 306 D HA -0.080 4.560 4.640 -0.000 0.000 0.199 306 D C 2.737 179.166 176.300 0.215 0.000 0.984 306 D CA 0.630 54.768 54.000 0.230 0.000 0.834 306 D CB -0.479 40.471 40.800 0.249 0.000 0.955 306 D HN 0.213 nan 8.370 nan 0.000 0.465 307 V N 1.170 121.170 119.914 0.144 0.000 2.295 307 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 307 V C 2.388 178.526 176.094 0.073 0.000 1.049 307 V CA 1.409 63.766 62.300 0.095 0.000 1.024 307 V CB -0.275 31.593 31.823 0.074 0.000 0.648 307 V HN 0.131 nan 8.190 nan 0.000 0.447 308 K N -0.007 120.437 120.400 0.074 0.000 2.057 308 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 308 K C 2.137 178.762 176.600 0.043 0.000 1.049 308 K CA 1.696 58.009 56.287 0.043 0.000 0.931 308 K CB -0.298 32.221 32.500 0.033 0.000 0.714 308 K HN 0.674 nan 8.250 nan 0.000 0.440 309 E N 0.922 121.183 120.200 0.103 0.000 2.072 309 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 309 E C 2.141 178.810 176.600 0.115 0.000 0.985 309 E CA 0.672 57.163 56.400 0.153 0.000 0.801 309 E CB -0.023 29.842 29.700 0.276 0.000 0.750 309 E HN 0.143 nan 8.360 nan 0.000 0.452 310 L N 0.572 121.842 121.223 0.078 0.000 2.042 310 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 310 L C 2.722 179.593 176.870 0.001 0.000 1.076 310 L CA 1.207 56.036 54.840 -0.019 0.000 0.749 310 L CB -0.535 41.475 42.059 -0.081 0.000 0.893 310 L HN 0.259 nan 8.230 nan 0.000 0.432 311 A N -0.072 122.756 122.820 0.012 0.000 1.902 311 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 311 A C 2.525 180.113 177.584 0.006 0.000 1.181 311 A CA 1.786 53.826 52.037 0.005 0.000 0.623 311 A CB -0.719 18.283 19.000 0.003 0.000 0.818 311 A HN 0.413 nan 8.150 nan 0.000 0.443 312 A N -0.089 122.734 122.820 0.005 0.000 1.902 312 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 312 A C 2.111 179.719 177.584 0.041 0.000 1.181 312 A CA 1.493 53.523 52.037 -0.012 0.000 0.623 312 A CB -0.595 18.366 19.000 -0.065 0.000 0.818 312 A HN 0.502 nan 8.150 nan 0.000 0.443 313 I N -1.121 119.510 120.570 0.102 0.000 2.286 313 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 313 I C 2.667 178.909 176.117 0.209 0.000 1.115 313 I CA 1.685 63.111 61.300 0.209 0.000 1.392 313 I CB -0.255 37.844 38.000 0.164 0.000 1.065 313 I HN 0.314 nan 8.210 nan 0.000 0.418 314 R N 1.329 121.886 120.500 0.096 0.000 2.081 314 R HA -0.229 4.111 4.340 -0.000 0.000 0.235 314 R C 2.149 178.481 176.300 0.053 0.000 1.131 314 R CA 1.650 57.793 56.100 0.071 0.000 0.960 314 R CB -0.245 30.069 30.300 0.024 0.000 0.856 314 R HN 0.226 nan 8.270 nan 0.000 0.436 315 E N -0.417 119.795 120.200 0.019 0.000 2.077 315 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 315 E C 1.729 178.297 176.600 -0.053 0.000 0.989 315 E CA 1.611 58.001 56.400 -0.017 0.000 0.800 315 E CB -0.161 29.520 29.700 -0.033 0.000 0.746 315 E HN 0.202 nan 8.360 nan 0.000 0.452 316 V N -0.313 119.549 119.914 -0.087 0.000 2.323 316 V HA -0.154 3.966 4.120 -0.000 0.000 0.244 316 V C 1.774 177.638 176.094 -0.384 0.000 1.041 316 V CA 1.857 63.985 62.300 -0.287 0.000 1.025 316 V CB -0.484 31.060 31.823 -0.465 0.000 0.656 316 V HN 0.261 nan 8.190 nan 0.000 0.451 317 F N -0.183 119.759 119.950 -0.013 0.000 2.749 317 F HA 0.490 5.017 4.527 0.000 0.000 0.300 317 F C 1.797 177.588 175.800 -0.015 0.000 1.103 317 F CA 0.576 58.568 58.000 -0.014 0.000 1.342 317 F CB -0.432 38.556 39.000 -0.019 0.000 1.098 317 F HN 0.274 nan 8.300 nan 0.000 0.586 318 G N 1.773 110.649 108.800 0.125 0.000 2.622 318 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.307 318 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.307 318 G C 0.739 175.684 174.900 0.074 0.000 1.226 318 G CA 0.609 45.752 45.100 0.071 0.000 0.997 318 G HN 0.420 nan 8.290 nan 0.000 0.551 319 D N 0.760 121.192 120.400 0.053 0.000 2.328 319 D HA 0.094 4.734 4.640 -0.000 0.000 0.221 319 D C 0.848 177.171 176.300 0.038 0.000 1.072 319 D CA 0.461 54.483 54.000 0.036 0.000 0.850 319 D CB 0.235 41.048 40.800 0.021 0.000 0.922 319 D HN 0.492 nan 8.370 nan 0.000 0.516 320 K N 1.517 121.960 120.400 0.072 0.000 3.174 320 K HA 0.127 4.447 4.320 -0.000 0.000 0.207 320 K C 0.041 176.673 176.600 0.053 0.000 1.190 320 K CA -0.271 56.054 56.287 0.063 0.000 1.054 320 K CB 1.139 33.689 32.500 0.083 0.000 1.154 320 K HN 0.011 nan 8.250 nan 0.000 0.495 321 S N 1.576 117.262 115.700 -0.023 0.000 2.585 321 S HA 0.312 4.782 4.470 -0.000 0.000 0.273 321 S C -1.709 172.709 174.600 -0.303 0.000 1.339 321 S CA -0.953 57.115 58.200 -0.219 0.000 1.028 321 S CB 0.519 63.620 63.200 -0.165 0.000 0.906 321 S HN 0.154 nan 8.310 nan 0.000 0.528 322 P HA 0.374 nan 4.420 nan 0.000 0.293 322 P C -0.774 176.393 177.300 -0.222 0.000 1.304 322 P CA -0.679 62.217 63.100 -0.341 0.000 0.767 322 P CB 0.385 31.815 31.700 -0.450 0.000 1.247 323 A N 0.329 123.092 122.820 -0.094 0.000 2.477 323 A HA 0.450 4.770 4.320 -0.000 0.000 0.246 323 A C 0.255 177.822 177.584 -0.028 0.000 1.078 323 A CA -0.041 51.999 52.037 0.005 0.000 0.770 323 A CB -0.846 18.227 19.000 0.122 0.000 1.011 323 A HN 0.418 nan 8.150 nan 0.000 0.494 324 I N 1.703 122.260 120.570 -0.022 0.000 2.608 324 I HA 0.550 4.720 4.170 -0.000 0.000 0.295 324 I C 0.014 176.186 176.117 0.092 0.000 1.049 324 I CA -0.272 60.983 61.300 -0.076 0.000 1.063 324 I CB 2.538 40.463 38.000 -0.125 0.000 1.248 324 I HN 0.763 nan 8.210 nan 0.000 0.424 325 S N 3.613 119.395 115.700 0.136 0.000 2.537 325 S HA 0.834 5.304 4.470 -0.000 0.000 0.270 325 S C -1.086 173.602 174.600 0.147 0.000 1.142 325 S CA -0.816 57.505 58.200 0.201 0.000 0.870 325 S CB 1.967 65.316 63.200 0.247 0.000 1.112 325 S HN 0.805 nan 8.310 nan 0.000 0.466 326 A N 2.082 124.961 122.820 0.098 0.000 2.322 326 A HA 0.602 4.922 4.320 -0.000 0.000 0.327 326 A C 1.148 178.714 177.584 -0.030 0.000 1.394 326 A CA -0.230 51.796 52.037 -0.018 0.000 0.921 326 A CB -0.133 18.745 19.000 -0.202 0.000 1.153 326 A HN 1.343 nan 8.150 nan 0.000 0.523 327 T N 0.065 114.617 114.554 -0.003 0.000 3.051 327 T HA -0.100 4.250 4.350 -0.000 0.000 0.269 327 T C 1.350 176.012 174.700 -0.064 0.000 1.127 327 T CA 1.275 63.347 62.100 -0.046 0.000 1.107 327 T CB -0.274 68.563 68.868 -0.052 0.000 0.898 327 T HN 0.633 nan 8.240 nan 0.000 0.517 328 K N 1.108 121.471 120.400 -0.063 0.000 2.283 328 K HA 0.173 4.493 4.320 -0.000 0.000 0.202 328 K C 2.625 179.194 176.600 -0.053 0.000 1.048 328 K CA 0.830 57.081 56.287 -0.061 0.000 0.948 328 K CB -0.336 32.090 32.500 -0.123 0.000 0.742 328 K HN 0.483 nan 8.250 nan 0.000 0.458 329 A N 1.681 124.456 122.820 -0.075 0.000 2.019 329 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 329 A C 2.046 179.604 177.584 -0.043 0.000 1.164 329 A CA 1.681 53.679 52.037 -0.065 0.000 0.644 329 A CB -0.421 18.538 19.000 -0.069 0.000 0.805 329 A HN 0.447 nan 8.150 nan 0.000 0.449 330 M N -2.669 116.902 119.600 -0.049 0.000 2.379 330 M HA 0.141 4.621 4.480 -0.000 0.000 0.265 330 M C 1.502 177.779 176.300 -0.039 0.000 1.095 330 M CA 1.316 56.589 55.300 -0.045 0.000 1.075 330 M CB -0.067 32.495 32.600 -0.063 0.000 1.443 330 M HN 0.230 nan 8.290 nan 0.000 0.519 331 T N -2.154 112.377 114.554 -0.039 0.000 3.015 331 T HA 0.565 4.915 4.350 -0.000 0.000 0.250 331 T C 1.087 175.814 174.700 0.045 0.000 1.057 331 T CA 0.527 62.623 62.100 -0.007 0.000 1.066 331 T CB -0.005 68.866 68.868 0.005 0.000 0.959 331 T HN 0.789 nan 8.240 nan 0.000 0.488 332 G N 1.173 110.008 108.800 0.058 0.000 2.757 332 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.638 332 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.638 332 G C -0.943 174.043 174.900 0.143 0.000 1.344 332 G CA -0.422 44.751 45.100 0.121 0.000 0.855 332 G HN 0.808 nan 8.290 nan 0.000 0.537 333 H N 0.693 119.801 119.070 0.063 0.000 2.690 333 H HA 0.595 5.151 4.556 -0.000 0.000 0.289 333 H C 1.616 176.912 175.328 -0.053 0.000 1.089 333 H CA -0.072 55.932 56.048 -0.072 0.000 1.299 333 H CB 0.718 30.280 29.762 -0.333 0.000 1.405 333 H HN 0.849 nan 8.280 nan 0.000 0.463 334 S N 4.765 120.598 115.700 0.220 0.000 2.710 334 S HA 0.121 4.591 4.470 -0.000 0.000 0.224 334 S C 1.358 175.951 174.600 -0.013 0.000 0.948 334 S CA -0.024 58.212 58.200 0.059 0.000 0.949 334 S CB -0.541 62.686 63.200 0.045 0.000 0.778 334 S HN 0.725 nan 8.310 nan 0.000 0.498 335 L N 0.128 121.241 121.223 -0.185 0.000 4.990 335 L HA -0.366 3.974 4.340 -0.000 0.000 0.053 335 L C 2.319 179.192 176.870 0.005 0.000 3.174 335 L CA 1.556 56.245 54.840 -0.253 0.000 1.483 335 L CB -2.023 39.901 42.059 -0.225 0.000 2.968 335 L HN 0.441 nan 8.230 nan 0.000 0.908 336 G N -1.181 107.633 108.800 0.024 0.000 2.479 336 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.220 336 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.220 336 G C 1.233 176.156 174.900 0.037 0.000 1.115 336 G CA 1.355 46.487 45.100 0.053 0.000 0.757 336 G HN 0.854 nan 8.290 nan 0.000 0.560 337 A N 0.132 122.969 122.820 0.027 0.000 2.220 337 A HA 0.677 4.997 4.320 -0.000 0.000 0.211 337 A C 2.543 180.108 177.584 -0.031 0.000 1.176 337 A CA 1.244 53.282 52.037 0.001 0.000 0.834 337 A CB -0.181 18.825 19.000 0.009 0.000 0.868 337 A HN 0.538 nan 8.150 nan 0.000 0.488 338 A N 0.305 123.127 122.820 0.004 0.000 1.892 338 A HA 0.027 4.347 4.320 -0.000 0.000 0.218 338 A C 2.363 179.887 177.584 -0.100 0.000 1.188 338 A CA 2.098 54.124 52.037 -0.018 0.000 0.631 338 A CB -1.401 17.634 19.000 0.057 0.000 0.822 338 A HN 0.721 nan 8.150 nan 0.000 0.447 339 G N -0.915 107.830 108.800 -0.092 0.000 2.491 339 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.218 339 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.218 339 G C 1.672 176.477 174.900 -0.157 0.000 1.180 339 G CA 1.468 46.490 45.100 -0.130 0.000 0.774 339 G HN 0.683 nan 8.290 nan 0.000 0.562 340 V N 0.181 120.008 119.914 -0.146 0.000 2.453 340 V HA -0.116 4.004 4.120 -0.000 0.000 0.247 340 V C 2.743 178.676 176.094 -0.268 0.000 1.048 340 V CA 2.494 64.689 62.300 -0.175 0.000 1.049 340 V CB -0.256 31.488 31.823 -0.132 0.000 0.672 340 V HN 0.527 nan 8.190 nan 0.000 0.457 341 Q N -0.454 119.156 119.800 -0.317 0.000 2.079 341 Q HA -0.248 4.091 4.340 -0.000 0.000 0.200 341 Q C 2.178 177.569 176.000 -1.016 0.000 0.974 341 Q CA 2.102 57.549 55.803 -0.593 0.000 0.840 341 Q CB -0.132 28.337 28.738 -0.448 0.000 0.898 341 Q HN 0.706 nan 8.270 nan 0.000 0.430 342 E N 0.348 120.209 120.200 -0.566 0.000 2.208 342 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 342 E C 1.843 178.312 176.600 -0.219 0.000 0.988 342 E CA 0.728 56.937 56.400 -0.319 0.000 0.828 342 E CB 0.004 29.642 29.700 -0.103 0.000 0.763 342 E HN 0.334 nan 8.360 nan 0.000 0.478 343 A N 0.740 123.418 122.820 -0.235 0.000 1.930 343 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 343 A C 2.088 179.566 177.584 -0.178 0.000 1.175 343 A CA 0.884 52.822 52.037 -0.166 0.000 0.627 343 A CB -0.385 18.517 19.000 -0.164 0.000 0.815 343 A HN 0.150 nan 8.150 nan 0.000 0.443 344 I N -1.531 118.873 120.570 -0.277 0.000 2.252 344 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 344 I C 2.238 178.297 176.117 -0.096 0.000 1.102 344 I CA 1.064 62.219 61.300 -0.243 0.000 1.385 344 I CB -0.396 37.429 38.000 -0.291 0.000 1.064 344 I HN 0.361 nan 8.210 nan 0.000 0.414 345 Y N 0.794 121.067 120.300 -0.044 0.000 2.181 345 Y HA -0.203 4.347 4.550 -0.000 0.000 0.288 345 Y C 2.925 178.795 175.900 -0.049 0.000 1.146 345 Y CA 0.854 58.941 58.100 -0.022 0.000 1.164 345 Y CB -1.373 37.082 38.460 -0.009 0.000 0.982 345 Y HN 0.100 nan 8.280 nan 0.000 0.515 346 S N 0.029 115.799 115.700 0.118 0.000 2.383 346 S HA -0.122 4.348 4.470 -0.000 0.000 0.227 346 S C 2.157 176.760 174.600 0.004 0.000 1.026 346 S CA 1.042 59.294 58.200 0.088 0.000 0.981 346 S CB -0.592 62.675 63.200 0.111 0.000 0.818 346 S HN 0.353 nan 8.310 nan 0.000 0.472 347 L N 0.965 122.172 121.223 -0.026 0.000 2.093 347 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 347 L C 2.112 178.986 176.870 0.006 0.000 1.085 347 L CA 0.917 55.729 54.840 -0.047 0.000 0.755 347 L CB -0.490 41.468 42.059 -0.168 0.000 0.904 347 L HN 0.295 nan 8.230 nan 0.000 0.435 348 L N -1.234 120.021 121.223 0.053 0.000 2.156 348 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 348 L C 2.565 179.564 176.870 0.215 0.000 1.095 348 L CA 1.051 56.029 54.840 0.229 0.000 0.770 348 L CB -0.305 41.946 42.059 0.320 0.000 0.914 348 L HN 0.311 nan 8.230 nan 0.000 0.439 349 M N -0.741 118.785 119.600 -0.124 0.000 2.132 349 M HA -0.193 4.287 4.480 -0.000 0.000 0.263 349 M C 2.255 178.411 176.300 -0.240 0.000 1.065 349 M CA 1.529 56.483 55.300 -0.577 0.000 1.122 349 M CB -0.210 31.867 32.600 -0.870 0.000 1.365 349 M HN 0.217 nan 8.290 nan 0.000 0.411 350 L N 0.417 121.574 121.223 -0.111 0.000 2.109 350 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 350 L C 2.142 179.011 176.870 -0.001 0.000 1.086 350 L CA 1.887 56.704 54.840 -0.039 0.000 0.760 350 L CB -0.481 41.576 42.059 -0.005 0.000 0.910 350 L HN 0.197 nan 8.230 nan 0.000 0.437 351 E N -1.190 119.014 120.200 0.008 0.000 2.072 351 E HA -0.182 4.168 4.350 -0.000 0.000 0.190 351 E C 1.660 178.155 176.600 -0.175 0.000 0.982 351 E CA 1.403 57.763 56.400 -0.067 0.000 0.803 351 E CB -0.109 29.560 29.700 -0.053 0.000 0.755 351 E HN 0.619 nan 8.360 nan 0.000 0.453 352 H N -0.887 118.294 119.070 0.185 0.000 2.529 352 H HA 0.284 4.840 4.556 0.000 0.000 0.277 352 H C 0.463 175.929 175.328 0.230 0.000 1.004 352 H CA 0.526 56.705 56.048 0.217 0.000 1.167 352 H CB 0.386 30.327 29.762 0.298 0.000 1.445 352 H HN 0.268 nan 8.280 nan 0.000 0.554 353 G N 2.108 111.032 108.800 0.207 0.000 2.363 353 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.286 353 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.286 353 G C -0.267 174.761 174.900 0.214 0.000 0.975 353 G CA 0.848 46.028 45.100 0.133 0.000 1.309 353 G HN 0.526 nan 8.290 nan 0.000 0.491 354 F N -1.237 118.694 119.950 -0.031 0.000 2.719 354 F HA 0.784 5.311 4.527 0.000 0.000 0.309 354 F C -0.998 174.703 175.800 -0.164 0.000 1.138 354 F CA -2.257 55.703 58.000 -0.067 0.000 0.943 354 F CB 1.087 40.062 39.000 -0.041 0.000 1.304 354 F HN 0.092 nan 8.300 nan 0.000 0.445 355 I N 2.950 123.386 120.570 -0.224 0.000 2.362 355 I HA 0.630 4.800 4.170 -0.000 0.000 0.289 355 I C 0.125 176.145 176.117 -0.162 0.000 0.994 355 I CA -1.061 59.968 61.300 -0.452 0.000 1.158 355 I CB 1.652 39.513 38.000 -0.233 0.000 1.315 355 I HN 0.958 nan 8.210 nan 0.000 0.451 356 A N 9.244 131.879 122.820 -0.309 0.000 2.425 356 A HA 0.492 4.812 4.320 -0.000 0.000 0.249 356 A C -2.323 175.277 177.584 0.027 0.000 1.084 356 A CA -1.074 50.978 52.037 0.025 0.000 0.781 356 A CB -0.311 18.675 19.000 -0.022 0.000 1.019 356 A HN 0.434 nan 8.150 nan 0.000 0.490 357 P HA 0.118 nan 4.420 nan 0.000 0.278 357 P C -0.328 176.999 177.300 0.045 0.000 1.238 357 P CA -0.202 62.926 63.100 0.048 0.000 0.794 357 P CB 1.197 32.919 31.700 0.037 0.000 0.955 358 S N 2.728 118.465 115.700 0.061 0.000 2.592 358 S HA 0.334 4.804 4.470 -0.000 0.000 0.305 358 S C 0.702 175.326 174.600 0.039 0.000 1.118 358 S CA -0.823 57.413 58.200 0.061 0.000 1.075 358 S CB -1.478 61.794 63.200 0.121 0.000 1.107 358 S HN 0.347 nan 8.310 nan 0.000 0.503 359 I N 1.746 122.323 120.570 0.011 0.000 3.211 359 I HA 0.391 4.561 4.170 -0.000 0.000 0.297 359 I C 0.590 176.704 176.117 -0.005 0.000 1.095 359 I CA -0.328 60.974 61.300 0.004 0.000 1.239 359 I CB 0.128 38.124 38.000 -0.008 0.000 1.455 359 I HN 0.758 nan 8.210 nan 0.000 0.630 360 N N 0.413 119.110 118.700 -0.005 0.000 2.782 360 N HA -0.164 4.576 4.740 -0.000 0.000 0.251 360 N C -0.732 174.779 175.510 0.001 0.000 1.101 360 N CA 0.413 53.453 53.050 -0.016 0.000 0.764 360 N CB -1.197 37.255 38.487 -0.058 0.000 1.122 360 N HN 0.489 nan 8.380 nan 0.000 0.561 361 I N 0.930 121.515 120.570 0.025 0.000 2.310 361 I HA 0.102 4.272 4.170 -0.000 0.000 0.287 361 I C 0.842 176.986 176.117 0.046 0.000 1.073 361 I CA -0.160 61.166 61.300 0.044 0.000 1.216 361 I CB 1.135 39.174 38.000 0.065 0.000 1.415 361 I HN 0.027 nan 8.210 nan 0.000 0.480 362 E N 3.273 123.508 120.200 0.057 0.000 2.340 362 E HA 0.039 4.389 4.350 -0.000 0.000 0.194 362 E C 0.245 176.880 176.600 0.058 0.000 0.996 362 E CA 0.530 56.971 56.400 0.067 0.000 0.869 362 E CB 0.404 30.164 29.700 0.100 0.000 0.835 362 E HN 0.548 nan 8.360 nan 0.000 0.493 363 E N 0.548 120.772 120.200 0.041 0.000 2.542 363 E HA 0.138 4.488 4.350 -0.000 0.000 0.298 363 E C -1.276 175.325 176.600 0.001 0.000 0.980 363 E CA -0.579 55.827 56.400 0.009 0.000 0.792 363 E CB 0.537 30.219 29.700 -0.030 0.000 1.463 363 E HN -0.041 nan 8.360 nan 0.000 0.389 364 L N 3.696 124.928 121.223 0.015 0.000 2.525 364 L HA 0.088 4.428 4.340 -0.000 0.000 0.278 364 L C 0.307 177.182 176.870 0.008 0.000 1.218 364 L CA 0.744 55.598 54.840 0.024 0.000 0.878 364 L CB 0.614 42.680 42.059 0.012 0.000 1.127 364 L HN 0.601 nan 8.230 nan 0.000 0.492 365 D N 3.069 123.485 120.400 0.028 0.000 2.423 365 D HA -0.093 4.547 4.640 -0.000 0.000 0.238 365 D C 0.748 177.044 176.300 -0.006 0.000 1.142 365 D CA 0.256 54.266 54.000 0.017 0.000 0.884 365 D CB 0.896 41.731 40.800 0.058 0.000 1.199 365 D HN 0.819 nan 8.370 nan 0.000 0.438 366 E N 1.451 121.648 120.200 -0.006 0.000 2.153 366 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 366 E C 1.252 177.843 176.600 -0.015 0.000 0.988 366 E CA 0.858 57.252 56.400 -0.009 0.000 0.811 366 E CB 0.230 29.928 29.700 -0.004 0.000 0.746 366 E HN 0.432 nan 8.360 nan 0.000 0.466 367 Q N -0.489 119.303 119.800 -0.012 0.000 2.437 367 Q HA -0.026 4.314 4.340 -0.000 0.000 0.210 367 Q C 1.434 177.402 176.000 -0.054 0.000 0.972 367 Q CA 0.967 56.758 55.803 -0.020 0.000 0.903 367 Q CB 0.270 29.007 28.738 -0.002 0.000 0.967 367 Q HN 0.323 nan 8.270 nan 0.000 0.486 368 A N 0.231 123.004 122.820 -0.078 0.000 2.278 368 A HA 0.384 4.704 4.320 -0.000 0.000 0.212 368 A C 1.790 179.323 177.584 -0.085 0.000 1.213 368 A CA 0.712 52.669 52.037 -0.132 0.000 0.840 368 A CB -0.268 18.620 19.000 -0.186 0.000 0.866 368 A HN 0.261 nan 8.150 nan 0.000 0.489 369 A N 0.432 123.220 122.820 -0.052 0.000 2.654 369 A HA -0.130 4.190 4.320 -0.000 0.000 0.228 369 A C 2.010 179.573 177.584 -0.036 0.000 1.418 369 A CA 1.885 53.901 52.037 -0.035 0.000 1.034 369 A CB -1.531 17.455 19.000 -0.023 0.000 0.682 369 A HN 1.208 nan 8.150 nan 0.000 0.524 370 G N -0.939 107.843 108.800 -0.029 0.000 3.414 370 G HA2 0.446 4.406 3.960 -0.000 0.000 0.258 370 G HA3 0.446 4.406 3.960 -0.000 0.000 0.258 370 G C 0.100 174.980 174.900 -0.034 0.000 1.348 370 G CA -0.215 44.870 45.100 -0.025 0.000 1.319 370 G HN 0.360 nan 8.290 nan 0.000 0.555 371 L N -0.629 120.560 121.223 -0.057 0.000 2.332 371 L HA 0.410 4.750 4.340 -0.000 0.000 0.269 371 L C -0.097 176.726 176.870 -0.079 0.000 1.016 371 L CA -1.224 53.568 54.840 -0.079 0.000 0.809 371 L CB 1.654 43.642 42.059 -0.119 0.000 1.280 371 L HN -0.028 nan 8.230 nan 0.000 0.447 372 N N 2.007 120.652 118.700 -0.091 0.000 2.949 372 N HA 0.227 4.967 4.740 -0.000 0.000 0.243 372 N C -0.930 174.544 175.510 -0.060 0.000 1.113 372 N CA -0.356 52.654 53.050 -0.066 0.000 0.980 372 N CB 0.089 38.539 38.487 -0.061 0.000 1.256 372 N HN 0.300 nan 8.380 nan 0.000 0.508 373 I N 3.039 123.577 120.570 -0.053 0.000 2.322 373 I HA 0.156 4.326 4.170 -0.000 0.000 0.292 373 I C 0.117 176.245 176.117 0.019 0.000 1.060 373 I CA -0.623 60.663 61.300 -0.023 0.000 1.309 373 I CB 0.587 38.566 38.000 -0.036 0.000 1.415 373 I HN 0.045 nan 8.210 nan 0.000 0.492 374 V N 6.938 126.881 119.914 0.048 0.000 2.432 374 V HA 0.189 4.308 4.120 -0.000 0.000 0.271 374 V C 1.243 177.374 176.094 0.061 0.000 1.046 374 V CA -0.167 62.165 62.300 0.053 0.000 0.945 374 V CB 1.095 32.958 31.823 0.065 0.000 0.992 374 V HN 0.894 nan 8.190 nan 0.000 0.471 375 T N 0.467 115.049 114.554 0.047 0.000 3.129 375 T HA 0.305 4.655 4.350 -0.000 0.000 0.267 375 T C 0.119 174.839 174.700 0.035 0.000 1.018 375 T CA -0.261 61.865 62.100 0.045 0.000 0.903 375 T CB -0.214 68.678 68.868 0.040 0.000 1.067 375 T HN 0.815 nan 8.240 nan 0.000 0.549 376 E N 0.270 120.491 120.200 0.035 0.000 2.321 376 E HA 0.410 4.760 4.350 -0.000 0.000 0.278 376 E C -1.402 175.221 176.600 0.039 0.000 0.902 376 E CA -1.056 55.362 56.400 0.029 0.000 0.758 376 E CB 1.017 30.730 29.700 0.022 0.000 1.213 376 E HN -0.056 nan 8.360 nan 0.000 0.426 377 T N 2.580 117.159 114.554 0.042 0.000 2.866 377 T HA 0.109 4.459 4.350 -0.000 0.000 0.293 377 T C -0.365 174.376 174.700 0.068 0.000 1.005 377 T CA 0.409 62.553 62.100 0.074 0.000 1.162 377 T CB 0.177 69.066 68.868 0.035 0.000 0.968 377 T HN 0.465 nan 8.240 nan 0.000 0.530 378 T N 3.867 118.480 114.554 0.098 0.000 2.890 378 T HA 0.215 4.565 4.350 -0.000 0.000 0.295 378 T C -0.516 174.244 174.700 0.099 0.000 0.993 378 T CA -0.922 61.220 62.100 0.070 0.000 0.979 378 T CB 1.108 70.000 68.868 0.040 0.000 0.967 378 T HN 0.476 nan 8.240 nan 0.000 0.441 379 D N 2.939 123.389 120.400 0.084 0.000 2.371 379 D HA 0.363 5.003 4.640 -0.000 0.000 0.256 379 D C 0.332 176.670 176.300 0.064 0.000 1.193 379 D CA 0.112 54.171 54.000 0.098 0.000 0.881 379 D CB 1.121 41.958 40.800 0.062 0.000 1.143 379 D HN 0.280 nan 8.370 nan 0.000 0.473 380 R N 1.359 121.896 120.500 0.062 0.000 2.643 380 R HA 0.138 4.478 4.340 -0.000 0.000 0.269 380 R C -1.250 175.065 176.300 0.026 0.000 1.037 380 R CA -0.589 55.529 56.100 0.030 0.000 0.894 380 R CB 1.188 31.493 30.300 0.009 0.000 1.238 380 R HN 0.041 nan 8.270 nan 0.000 0.459 381 E N 4.266 124.479 120.200 0.021 0.000 2.003 381 E HA 0.191 4.541 4.350 -0.000 0.000 0.279 381 E C -0.366 176.240 176.600 0.010 0.000 1.132 381 E CA -0.065 56.346 56.400 0.019 0.000 0.888 381 E CB 0.389 30.100 29.700 0.018 0.000 1.056 381 E HN 0.419 nan 8.360 nan 0.000 0.399 382 L N 1.390 122.615 121.223 0.003 0.000 2.360 382 L HA 0.364 4.704 4.340 -0.000 0.000 0.271 382 L C 1.336 178.212 176.870 0.009 0.000 1.057 382 L CA -0.294 54.547 54.840 0.003 0.000 0.803 382 L CB 1.202 43.250 42.059 -0.017 0.000 1.207 382 L HN 0.373 nan 8.230 nan 0.000 0.445 383 T N -1.679 112.884 114.554 0.016 0.000 3.177 383 T HA 0.087 4.437 4.350 -0.000 0.000 0.262 383 T C 0.164 174.875 174.700 0.019 0.000 0.959 383 T CA 0.229 62.338 62.100 0.014 0.000 0.996 383 T CB 0.748 69.624 68.868 0.013 0.000 1.185 383 T HN 0.593 nan 8.240 nan 0.000 0.486 384 T N 3.047 117.617 114.554 0.028 0.000 2.841 384 T HA 0.692 5.042 4.350 -0.000 0.000 0.285 384 T C -0.651 174.078 174.700 0.047 0.000 0.991 384 T CA -0.677 61.443 62.100 0.033 0.000 0.966 384 T CB 1.973 70.862 68.868 0.034 0.000 0.962 384 T HN 0.240 nan 8.240 nan 0.000 0.438 385 V N 1.084 121.028 119.914 0.050 0.000 2.960 385 V HA 0.876 4.996 4.120 -0.000 0.000 0.315 385 V C -0.632 175.476 176.094 0.024 0.000 1.087 385 V CA -1.243 61.097 62.300 0.067 0.000 0.982 385 V CB 2.194 34.095 31.823 0.131 0.000 1.039 385 V HN 0.966 nan 8.190 nan 0.000 0.437 386 M N 2.548 122.130 119.600 -0.031 0.000 2.518 386 M HA 0.740 5.220 4.480 -0.000 0.000 0.300 386 M C -1.132 175.102 176.300 -0.111 0.000 1.175 386 M CA -0.290 54.985 55.300 -0.043 0.000 0.890 386 M CB 2.283 34.884 32.600 0.001 0.000 1.710 386 M HN 0.989 nan 8.290 nan 0.000 0.453 387 S N 2.986 118.630 115.700 -0.095 0.000 2.672 387 S HA 0.575 5.045 4.470 -0.000 0.000 0.291 387 S C -1.511 172.968 174.600 -0.201 0.000 1.145 387 S CA -0.772 57.341 58.200 -0.145 0.000 1.013 387 S CB 0.961 64.094 63.200 -0.112 0.000 1.017 387 S HN 0.824 nan 8.310 nan 0.000 0.487 388 N N 2.317 120.825 118.700 -0.321 0.000 2.456 388 N HA 0.462 5.202 4.740 -0.000 0.000 0.288 388 N C -1.207 173.870 175.510 -0.723 0.000 1.059 388 N CA -0.320 52.354 53.050 -0.628 0.000 0.946 388 N CB 1.762 39.682 38.487 -0.944 0.000 1.150 388 N HN 0.447 nan 8.380 nan 0.000 0.479 389 S N 2.016 117.268 115.700 -0.745 0.000 2.539 389 S HA 0.413 4.883 4.470 -0.000 0.000 0.235 389 S C -1.161 173.237 174.600 -0.336 0.000 1.326 389 S CA -0.560 57.348 58.200 -0.486 0.000 1.183 389 S CB -0.147 62.880 63.200 -0.289 0.000 1.073 389 S HN 0.269 nan 8.310 nan 0.000 0.480 390 F N 2.028 121.896 119.950 -0.136 0.000 2.308 390 F HA 0.591 5.118 4.527 -0.000 0.000 0.370 390 F C 0.968 176.652 175.800 -0.194 0.000 1.100 390 F CA -1.272 56.655 58.000 -0.121 0.000 1.108 390 F CB 0.701 39.643 39.000 -0.097 0.000 1.293 390 F HN 0.514 nan 8.300 nan 0.000 0.478 391 G N 1.719 110.530 108.800 0.019 0.000 2.488 391 G HA2 0.524 4.484 3.960 -0.000 0.000 0.318 391 G HA3 0.524 4.484 3.960 -0.000 0.000 0.318 391 G C -0.684 174.160 174.900 -0.093 0.000 1.188 391 G CA -0.660 44.362 45.100 -0.129 0.000 0.944 391 G HN 0.296 nan 8.290 nan 0.000 0.495 392 F N -0.108 119.940 119.950 0.164 0.000 2.553 392 F HA 0.363 4.890 4.527 -0.000 0.000 0.356 392 F C 1.590 177.466 175.800 0.128 0.000 1.142 392 F CA 1.419 59.511 58.000 0.155 0.000 1.322 392 F CB 0.883 39.997 39.000 0.191 0.000 1.126 392 F HN 0.807 nan 8.300 nan 0.000 0.599 393 G N 0.510 109.481 108.800 0.284 0.000 2.159 393 G HA2 0.057 4.017 3.960 -0.000 0.000 0.227 393 G HA3 0.057 4.017 3.960 -0.000 0.000 0.227 393 G C 0.814 175.791 174.900 0.128 0.000 0.986 393 G CA -0.078 45.130 45.100 0.180 0.000 0.651 393 G HN 1.834 nan 8.290 nan 0.000 0.523 394 G N -1.207 107.665 108.800 0.121 0.000 2.176 394 G HA2 0.075 4.035 3.960 -0.000 0.000 0.252 394 G HA3 0.075 4.035 3.960 -0.000 0.000 0.252 394 G C 0.383 175.332 174.900 0.081 0.000 1.024 394 G CA 1.455 46.601 45.100 0.077 0.000 0.755 394 G HN 1.988 nan 8.290 nan 0.000 0.507 395 T N 0.422 115.049 114.554 0.121 0.000 2.771 395 T HA 0.593 4.943 4.350 -0.000 0.000 0.281 395 T C -0.162 174.666 174.700 0.212 0.000 0.982 395 T CA -0.605 61.597 62.100 0.171 0.000 0.978 395 T CB 0.456 69.451 68.868 0.213 0.000 0.930 395 T HN 0.284 nan 8.240 nan 0.000 0.447 396 N N 2.781 121.621 118.700 0.232 0.000 2.269 396 N HA 0.729 5.469 4.740 -0.000 0.000 0.304 396 N C -1.286 174.346 175.510 0.204 0.000 1.072 396 N CA -0.626 52.589 53.050 0.274 0.000 0.802 396 N CB 2.142 40.760 38.487 0.219 0.000 1.348 396 N HN 0.760 nan 8.380 nan 0.000 0.484 397 A N 0.686 123.547 122.820 0.069 0.000 2.455 397 A HA 0.759 5.079 4.320 -0.000 0.000 0.300 397 A C -0.877 176.696 177.584 -0.019 0.000 1.040 397 A CA -0.484 51.511 52.037 -0.070 0.000 0.697 397 A CB 1.439 20.148 19.000 -0.485 0.000 1.265 397 A HN 0.446 nan 8.150 nan 0.000 0.407 398 T N 2.149 116.738 114.554 0.059 0.000 2.916 398 T HA 0.609 4.959 4.350 -0.000 0.000 0.298 398 T C -0.984 173.777 174.700 0.102 0.000 1.031 398 T CA -0.243 61.880 62.100 0.037 0.000 0.993 398 T CB 0.927 69.846 68.868 0.085 0.000 1.045 398 T HN 0.509 nan 8.240 nan 0.000 0.454 399 L N 2.709 123.957 121.223 0.041 0.000 2.365 399 L HA 0.777 5.117 4.340 -0.000 0.000 0.273 399 L C -0.847 176.040 176.870 0.028 0.000 1.000 399 L CA -1.131 53.742 54.840 0.055 0.000 0.819 399 L CB 2.102 44.156 42.059 -0.007 0.000 1.284 399 L HN 0.334 nan 8.230 nan 0.000 0.418 400 V N 3.892 123.834 119.914 0.046 0.000 2.409 400 V HA 0.512 4.632 4.120 -0.000 0.000 0.291 400 V C -0.148 175.960 176.094 0.023 0.000 1.020 400 V CA -0.343 61.978 62.300 0.036 0.000 0.848 400 V CB 1.738 33.592 31.823 0.052 0.000 0.990 400 V HN 0.712 nan 8.190 nan 0.000 0.430 401 M N 5.204 124.813 119.600 0.014 0.000 2.383 401 M HA 0.664 5.144 4.480 -0.000 0.000 0.325 401 M C -0.504 175.804 176.300 0.013 0.000 1.092 401 M CA -0.369 54.934 55.300 0.005 0.000 0.961 401 M CB 2.466 35.061 32.600 -0.008 0.000 1.672 401 M HN 0.580 nan 8.290 nan 0.000 0.438 402 R N 1.684 122.189 120.500 0.008 0.000 2.673 402 R HA 0.470 4.810 4.340 -0.000 0.000 0.281 402 R C -1.113 175.188 176.300 0.001 0.000 0.991 402 R CA -0.797 55.308 56.100 0.008 0.000 0.896 402 R CB 2.003 32.309 30.300 0.010 0.000 1.201 402 R HN 0.660 nan 8.270 nan 0.000 0.457 403 K N 2.001 122.402 120.400 0.001 0.000 2.440 403 K HA -0.007 4.313 4.320 -0.000 0.000 0.270 403 K C -0.289 176.303 176.600 -0.013 0.000 0.980 403 K CA -0.088 56.194 56.287 -0.008 0.000 0.953 403 K CB 0.352 32.849 32.500 -0.005 0.000 0.925 403 K HN 0.250 nan 8.250 nan 0.000 0.497 404 L N 3.315 124.524 121.223 -0.023 0.000 2.305 404 L HA 0.127 4.467 4.340 -0.000 0.000 0.281 404 L C -0.378 176.482 176.870 -0.018 0.000 1.085 404 L CA -0.141 54.685 54.840 -0.023 0.000 0.813 404 L CB 0.666 42.705 42.059 -0.034 0.000 1.157 404 L HN 0.461 nan 8.230 nan 0.000 0.436 405 K N 2.923 123.315 120.400 -0.013 0.000 2.233 405 K HA 0.830 5.150 4.320 -0.000 0.000 0.239 405 K C -0.049 176.544 176.600 -0.012 0.000 1.064 405 K CA 0.213 56.494 56.287 -0.010 0.000 0.884 405 K CB -0.250 32.245 32.500 -0.008 0.000 1.166 405 K HN 0.687 nan 8.250 nan 0.000 0.512 406 D N 0.000 120.394 120.400 -0.010 0.000 6.856 406 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 406 D CA 0.000 nan 54.000 nan 0.000 0.868 406 D CB 0.000 nan 40.800 nan 0.000 0.688 406 D HN 0.000 nan 8.370 nan 0.000 0.683