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 2vvg_1_A DATA FIRST_RESID 4 DATA SEQUENCE DNIKVIVRCR PLNARETREN ALNIIRMDEA SAQVIVDPXX XXXXXXXXXX DATA SEQUENCE XPRTFTFDAV YDQTSCNYGI FQASFKPLID AVLEGFNSTI FAYGQTGAGK DATA SEQUENCE TWTMGGNKEE PGAIPNSFKH LFDAINSSSS NQNFLVIGSY LELYNEEIRD DATA SEQUENCE LIKNNTKLPL KEDKTRGIYV DGLSMHRVTT AAELSALMDK GFANRHXXXX DATA SEQUENCE XXXXXSSRSH SIFMVRIECS EVIXXXEVIR VGKLNLVDLA GSERQXXXXX DATA SEQUENCE XXXXXXXXXK INLSLSALGL VISKLVEGAT HIPYRDSKLT RLLQDSLGGN DATA SEQUENCE SKTLMCANIS PASTNYDETM STLRYADRAK QIKNKPRINE DPKDAQI 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.294 176.300 -0.010 0.000 2.045 4 D CA 0.000 53.990 54.000 -0.016 0.000 0.868 4 D CB 0.000 40.786 40.800 -0.024 0.000 0.688 5 N N -0.625 118.071 118.700 -0.006 0.000 2.416 5 N HA 0.333 5.075 4.740 0.004 0.000 0.246 5 N C -0.102 175.412 175.510 0.008 0.000 1.260 5 N CA -0.089 52.964 53.050 0.005 0.000 0.897 5 N CB 0.224 38.715 38.487 0.006 0.000 1.110 5 N HN 0.331 nan 8.380 nan 0.000 0.439 6 I N 1.395 121.981 120.570 0.027 0.000 2.648 6 I HA -0.027 4.145 4.170 0.004 0.000 0.284 6 I C 0.679 176.811 176.117 0.025 0.000 1.153 6 I CA -0.041 61.283 61.300 0.039 0.000 1.426 6 I CB 0.439 38.488 38.000 0.081 0.000 1.381 6 I HN 0.199 nan 8.210 nan 0.000 0.571 7 K N 5.431 125.835 120.400 0.008 0.000 2.218 7 K HA 0.500 4.823 4.320 0.004 0.000 0.276 7 K C -0.776 175.817 176.600 -0.012 0.000 1.022 7 K CA -0.447 55.840 56.287 -0.000 0.000 0.946 7 K CB 1.685 34.174 32.500 -0.019 0.000 1.000 7 K HN 0.276 nan 8.250 nan 0.000 0.468 8 V N 4.479 124.405 119.914 0.020 0.000 2.623 8 V HA 0.484 4.606 4.120 0.004 0.000 0.304 8 V C -0.066 176.006 176.094 -0.037 0.000 1.054 8 V CA -0.974 61.316 62.300 -0.017 0.000 0.882 8 V CB 1.620 33.496 31.823 0.089 0.000 1.002 8 V HN 0.723 nan 8.190 nan 0.000 0.424 9 I N 2.194 122.681 120.570 -0.138 0.000 2.892 9 I HA 0.934 5.106 4.170 0.004 0.000 0.306 9 I C -1.211 174.755 176.117 -0.253 0.000 1.078 9 I CA -1.082 60.146 61.300 -0.120 0.000 1.032 9 I CB 2.531 40.545 38.000 0.024 0.000 1.229 9 I HN 0.276 nan 8.210 nan 0.000 0.435 10 V N 3.483 123.271 119.914 -0.210 0.000 2.588 10 V HA 0.570 4.693 4.120 0.004 0.000 0.304 10 V C -0.377 175.721 176.094 0.006 0.000 1.042 10 V CA -0.572 61.599 62.300 -0.215 0.000 0.877 10 V CB 1.827 33.446 31.823 -0.339 0.000 0.996 10 V HN 0.801 nan 8.190 nan 0.000 0.425 11 R N 3.121 123.641 120.500 0.033 0.000 2.439 11 R HA 0.618 4.960 4.340 0.004 0.000 0.310 11 R C -1.276 175.066 176.300 0.069 0.000 0.955 11 R CA -0.309 55.857 56.100 0.109 0.000 0.853 11 R CB 1.443 31.809 30.300 0.110 0.000 1.171 11 R HN 0.785 nan 8.270 nan 0.000 0.449 12 C N 6.203 125.550 119.300 0.078 0.000 2.303 12 C HA 0.545 5.008 4.460 0.004 0.000 0.326 12 C C 0.409 175.437 174.990 0.063 0.000 1.285 12 C CA -0.700 58.351 59.018 0.055 0.000 1.675 12 C CB 0.173 27.942 27.740 0.048 0.000 2.289 12 C HN 1.021 nan 8.230 nan 0.000 0.512 13 R N 5.508 126.036 120.500 0.046 0.000 2.541 13 R HA 0.743 5.085 4.340 0.004 0.000 0.263 13 R C -2.780 173.525 176.300 0.008 0.000 1.112 13 R CA -1.142 54.976 56.100 0.029 0.000 1.170 13 R CB -0.298 30.006 30.300 0.006 0.000 1.167 13 R HN 0.384 nan 8.270 nan 0.000 0.582 14 P HA 0.102 nan 4.420 nan 0.000 0.276 14 P C -0.609 176.674 177.300 -0.027 0.000 1.252 14 P CA -0.531 62.557 63.100 -0.019 0.000 0.802 14 P CB 0.475 32.152 31.700 -0.038 0.000 1.035 15 L N 1.990 123.203 121.223 -0.018 0.000 2.485 15 L HA 0.066 4.409 4.340 0.004 0.000 0.275 15 L C 1.300 178.148 176.870 -0.036 0.000 1.207 15 L CA 0.030 54.859 54.840 -0.018 0.000 0.855 15 L CB -0.237 41.817 42.059 -0.009 0.000 1.114 15 L HN 0.534 nan 8.230 nan 0.000 0.485 16 N N 2.277 120.954 118.700 -0.039 0.000 2.495 16 N HA 0.338 5.080 4.740 0.004 0.000 0.294 16 N C 0.623 176.108 175.510 -0.042 0.000 1.276 16 N CA -0.090 52.928 53.050 -0.053 0.000 0.973 16 N CB 0.392 38.844 38.487 -0.058 0.000 1.143 16 N HN 0.518 nan 8.380 nan 0.000 0.589 17 A N -0.368 122.425 122.820 -0.046 0.000 1.877 17 A HA -0.178 4.144 4.320 0.004 0.000 0.216 17 A C 2.209 179.777 177.584 -0.027 0.000 1.186 17 A CA 1.636 53.651 52.037 -0.036 0.000 0.620 17 A CB -0.904 18.073 19.000 -0.040 0.000 0.822 17 A HN 0.734 nan 8.150 nan 0.000 0.443 18 R N -0.029 120.455 120.500 -0.026 0.000 2.080 18 R HA -0.203 4.140 4.340 0.004 0.000 0.236 18 R C 2.067 178.359 176.300 -0.014 0.000 1.137 18 R CA 2.046 58.134 56.100 -0.019 0.000 0.943 18 R CB -0.355 29.934 30.300 -0.019 0.000 0.846 18 R HN 0.712 nan 8.270 nan 0.000 0.431 19 E N -0.794 119.397 120.200 -0.013 0.000 2.077 19 E HA -0.143 4.209 4.350 0.004 0.000 0.193 19 E C 1.944 178.540 176.600 -0.006 0.000 0.989 19 E CA 1.856 58.252 56.400 -0.006 0.000 0.800 19 E CB -0.089 29.608 29.700 -0.005 0.000 0.746 19 E HN 0.395 nan 8.360 nan 0.000 0.452 20 T N 0.969 115.517 114.554 -0.011 0.000 2.737 20 T HA -0.114 4.238 4.350 0.004 0.000 0.265 20 T C 1.791 176.486 174.700 -0.009 0.000 1.038 20 T CA 1.114 63.208 62.100 -0.010 0.000 1.144 20 T CB -0.137 68.722 68.868 -0.015 0.000 0.866 20 T HN 0.115 nan 8.240 nan 0.000 0.434 21 R N 1.083 121.576 120.500 -0.011 0.000 2.148 21 R HA 0.022 4.364 4.340 0.004 0.000 0.227 21 R C 1.918 178.214 176.300 -0.007 0.000 1.103 21 R CA 0.909 57.003 56.100 -0.009 0.000 0.983 21 R CB -0.090 30.203 30.300 -0.012 0.000 0.874 21 R HN 0.516 nan 8.270 nan 0.000 0.451 22 E N 0.458 120.655 120.200 -0.005 0.000 2.437 22 E HA 0.048 4.401 4.350 0.004 0.000 0.189 22 E C -0.506 176.093 176.600 -0.000 0.000 1.054 22 E CA -0.174 56.224 56.400 -0.003 0.000 0.874 22 E CB -0.038 29.662 29.700 -0.001 0.000 1.011 22 E HN 0.342 nan 8.360 nan 0.000 0.474 23 N N 0.421 119.120 118.700 -0.001 0.000 2.735 23 N HA -0.199 4.543 4.740 0.004 0.000 0.248 23 N C -0.435 175.078 175.510 0.004 0.000 1.083 23 N CA -0.020 53.030 53.050 0.001 0.000 0.703 23 N CB -0.714 37.773 38.487 0.000 0.000 1.005 23 N HN 0.206 nan 8.380 nan 0.000 0.550 24 A N 0.306 123.130 122.820 0.006 0.000 2.386 24 A HA 0.561 4.884 4.320 0.004 0.000 0.248 24 A C 0.463 178.056 177.584 0.014 0.000 1.082 24 A CA -0.357 51.687 52.037 0.012 0.000 0.789 24 A CB 0.349 19.358 19.000 0.014 0.000 1.025 24 A HN 0.353 nan 8.150 nan 0.000 0.490 25 L N 0.012 121.247 121.223 0.020 0.000 2.334 25 L HA 0.561 4.903 4.340 0.004 0.000 0.272 25 L C 0.050 176.940 176.870 0.033 0.000 1.020 25 L CA -0.802 54.051 54.840 0.022 0.000 0.812 25 L CB 1.205 43.276 42.059 0.020 0.000 1.264 25 L HN 0.700 nan 8.230 nan 0.000 0.439 26 N N 1.246 119.966 118.700 0.032 0.000 2.411 26 N HA 0.308 5.051 4.740 0.004 0.000 0.259 26 N C 0.549 176.091 175.510 0.054 0.000 1.103 26 N CA -0.417 52.657 53.050 0.040 0.000 0.954 26 N CB 0.548 39.054 38.487 0.032 0.000 1.085 26 N HN 0.879 nan 8.380 nan 0.000 0.485 27 I N 1.404 122.019 120.570 0.075 0.000 3.904 27 I HA 0.354 4.526 4.170 0.004 0.000 0.333 27 I C -0.722 175.459 176.117 0.106 0.000 1.361 27 I CA -0.241 61.119 61.300 0.101 0.000 1.116 27 I CB 0.196 38.289 38.000 0.156 0.000 1.028 27 I HN 0.308 nan 8.210 nan 0.000 0.398 28 I N 2.393 123.012 120.570 0.082 0.000 2.378 28 I HA 0.495 4.667 4.170 0.004 0.000 0.291 28 I C -0.044 176.113 176.117 0.067 0.000 0.992 28 I CA -0.330 61.017 61.300 0.079 0.000 1.154 28 I CB 1.584 39.623 38.000 0.066 0.000 1.315 28 I HN 0.283 nan 8.210 nan 0.000 0.448 29 R N 6.008 126.551 120.500 0.072 0.000 2.670 29 R HA 0.798 5.140 4.340 0.004 0.000 0.289 29 R C -0.874 175.463 176.300 0.061 0.000 0.965 29 R CA -0.692 55.443 56.100 0.058 0.000 0.899 29 R CB 2.898 33.230 30.300 0.054 0.000 1.173 29 R HN 0.516 nan 8.270 nan 0.000 0.456 30 M N 1.028 120.655 119.600 0.046 0.000 2.518 30 M HA 0.265 4.748 4.480 0.004 0.000 0.300 30 M C -1.346 174.966 176.300 0.021 0.000 1.175 30 M CA -0.738 54.585 55.300 0.039 0.000 0.890 30 M CB 2.596 35.214 32.600 0.029 0.000 1.710 30 M HN 0.417 nan 8.290 nan 0.000 0.453 31 D N 2.014 122.422 120.400 0.014 0.000 2.438 31 D HA 0.210 4.852 4.640 0.004 0.000 0.257 31 D C 0.224 176.511 176.300 -0.022 0.000 1.148 31 D CA 0.004 54.003 54.000 -0.001 0.000 0.902 31 D CB 0.888 41.690 40.800 0.002 0.000 1.062 31 D HN 0.658 nan 8.370 nan 0.000 0.518 32 E N 1.533 121.708 120.200 -0.041 0.000 2.204 32 E HA -0.158 4.194 4.350 0.004 0.000 0.195 32 E C 1.802 178.356 176.600 -0.075 0.000 0.990 32 E CA 0.913 57.261 56.400 -0.086 0.000 0.821 32 E CB 0.260 29.899 29.700 -0.102 0.000 0.750 32 E HN 0.539 nan 8.360 nan 0.000 0.477 33 A N 1.258 124.050 122.820 -0.046 0.000 1.972 33 A HA -0.140 4.183 4.320 0.004 0.000 0.219 33 A C 2.180 179.742 177.584 -0.037 0.000 1.169 33 A CA 1.680 53.695 52.037 -0.038 0.000 0.635 33 A CB -0.179 18.807 19.000 -0.024 0.000 0.810 33 A HN 0.284 nan 8.150 nan 0.000 0.446 34 S N -2.401 113.280 115.700 -0.032 0.000 2.554 34 S HA 0.517 4.989 4.470 0.004 0.000 0.226 34 S C 0.812 175.396 174.600 -0.026 0.000 0.980 34 S CA 0.889 59.072 58.200 -0.027 0.000 0.939 34 S CB -0.087 63.101 63.200 -0.021 0.000 0.832 34 S HN 1.934 nan 8.310 nan 0.000 0.486 35 A N 0.445 123.244 122.820 -0.035 0.000 2.745 35 A HA -0.196 4.127 4.320 0.004 0.000 0.296 35 A C 0.105 177.711 177.584 0.037 0.000 1.500 35 A CA 0.992 53.017 52.037 -0.021 0.000 0.766 35 A CB -2.361 16.629 19.000 -0.016 0.000 1.030 35 A HN 0.740 nan 8.150 nan 0.000 0.489 36 Q N -1.143 118.678 119.800 0.035 0.000 2.309 36 Q HA 0.671 5.014 4.340 0.004 0.000 0.264 36 Q C -0.451 175.617 176.000 0.114 0.000 1.008 36 Q CA -0.479 55.368 55.803 0.074 0.000 0.853 36 Q CB 2.739 31.497 28.738 0.034 0.000 1.314 36 Q HN 0.852 nan 8.270 nan 0.000 0.448 37 V N 4.248 124.280 119.914 0.198 0.000 2.540 37 V HA 0.575 4.698 4.120 0.004 0.000 0.302 37 V C -1.268 174.965 176.094 0.230 0.000 1.035 37 V CA -0.551 61.871 62.300 0.203 0.000 0.873 37 V CB 1.230 33.198 31.823 0.241 0.000 0.992 37 V HN 0.667 nan 8.190 nan 0.000 0.428 38 I N 6.863 127.530 120.570 0.163 0.000 2.389 38 I HA 0.461 4.633 4.170 0.004 0.000 0.288 38 I C -0.635 175.576 176.117 0.157 0.000 0.999 38 I CA -0.927 60.463 61.300 0.150 0.000 1.129 38 I CB 2.062 40.117 38.000 0.092 0.000 1.288 38 I HN 0.299 nan 8.210 nan 0.000 0.444 39 V N 5.818 125.846 119.914 0.191 0.000 2.333 39 V HA 0.165 4.288 4.120 0.004 0.000 0.274 39 V C 0.423 176.650 176.094 0.221 0.000 1.028 39 V CA -0.323 62.095 62.300 0.197 0.000 0.851 39 V CB 1.103 33.037 31.823 0.186 0.000 1.000 39 V HN 0.714 nan 8.190 nan 0.000 0.456 40 D N 4.723 125.239 120.400 0.194 0.000 2.149 40 D HA 0.255 4.897 4.640 0.004 0.000 0.206 40 D C -0.774 175.635 176.300 0.182 0.000 0.967 40 D CA 1.876 55.968 54.000 0.153 0.000 0.848 40 D CB 0.325 41.182 40.800 0.096 0.000 0.998 40 D HN 0.613 nan 8.370 nan 0.000 0.474 56 R N 0.754 121.292 120.500 0.064 0.000 2.298 56 R HA 0.633 4.975 4.340 0.004 0.000 0.310 56 R C -0.633 175.640 176.300 -0.045 0.000 1.068 56 R CA 0.276 56.358 56.100 -0.031 0.000 0.957 56 R CB 0.378 30.695 30.300 0.027 0.000 1.003 56 R HN 0.568 nan 8.270 nan 0.000 0.454 57 T N 4.609 119.040 114.554 -0.205 0.000 2.863 57 T HA 0.596 4.948 4.350 0.004 0.000 0.285 57 T C -0.741 173.757 174.700 -0.336 0.000 1.009 57 T CA -0.307 61.724 62.100 -0.116 0.000 0.989 57 T CB 0.931 69.756 68.868 -0.071 0.000 1.004 57 T HN 0.279 nan 8.240 nan 0.000 0.455 58 F N 0.643 120.568 119.950 -0.042 0.000 2.577 58 F HA 0.612 5.141 4.527 0.003 0.000 0.318 58 F C 0.536 176.176 175.800 -0.268 0.000 1.065 58 F CA -0.840 57.048 58.000 -0.186 0.000 0.929 58 F CB 2.363 41.288 39.000 -0.125 0.000 1.237 58 F HN 0.337 nan 8.300 nan 0.000 0.468 59 T N 2.682 117.051 114.554 -0.307 0.000 2.812 59 T HA 0.665 5.018 4.350 0.004 0.000 0.282 59 T C -1.019 173.356 174.700 -0.542 0.000 0.990 59 T CA -0.359 61.582 62.100 -0.265 0.000 0.960 59 T CB 0.726 69.495 68.868 -0.164 0.000 0.948 59 T HN 0.251 nan 8.240 nan 0.000 0.438 60 F N 0.323 120.285 119.950 0.019 0.000 2.835 60 F HA 0.435 4.964 4.527 0.003 0.000 0.373 60 F C 1.512 177.290 175.800 -0.036 0.000 1.209 60 F CA -1.075 56.921 58.000 -0.007 0.000 1.082 60 F CB 0.763 39.752 39.000 -0.019 0.000 1.472 60 F HN 0.410 nan 8.300 nan 0.000 0.519 61 D N 0.120 120.634 120.400 0.190 0.000 2.234 61 D HA 0.247 4.890 4.640 0.004 0.000 0.205 61 D C 0.029 176.328 176.300 -0.002 0.000 0.962 61 D CA 1.092 55.125 54.000 0.056 0.000 0.855 61 D CB 0.373 41.193 40.800 0.033 0.000 0.951 61 D HN 0.365 nan 8.370 nan 0.000 0.500 62 A N 0.082 122.895 122.820 -0.011 0.000 2.594 62 A HA 0.493 4.816 4.320 0.004 0.000 0.296 62 A C -1.136 176.308 177.584 -0.232 0.000 1.056 62 A CA -0.727 51.204 52.037 -0.177 0.000 0.693 62 A CB 1.450 20.308 19.000 -0.237 0.000 1.278 62 A HN -0.027 nan 8.150 nan 0.000 0.408 63 V N -1.245 118.424 119.914 -0.408 0.000 2.876 63 V HA 0.916 5.039 4.120 0.004 0.000 0.312 63 V C -1.418 174.336 176.094 -0.566 0.000 1.085 63 V CA -0.926 61.195 62.300 -0.299 0.000 0.945 63 V CB 1.438 33.215 31.823 -0.076 0.000 1.017 63 V HN 0.884 nan 8.190 nan 0.000 0.428 64 Y N 2.339 122.624 120.300 -0.025 0.000 2.346 64 Y HA 0.624 5.176 4.550 0.002 0.000 0.332 64 Y C 0.027 175.930 175.900 0.005 0.000 0.985 64 Y CA -0.712 57.378 58.100 -0.016 0.000 1.112 64 Y CB 1.740 40.179 38.460 -0.035 0.000 1.170 64 Y HN 0.999 nan 8.280 nan 0.000 0.447 65 D N -0.134 120.346 120.400 0.134 0.000 2.511 65 D HA 0.061 4.704 4.640 0.004 0.000 0.276 65 D C 0.909 177.270 176.300 0.102 0.000 1.220 65 D CA -0.588 53.468 54.000 0.095 0.000 1.077 65 D CB 0.402 41.239 40.800 0.061 0.000 1.126 65 D HN 0.636 nan 8.370 nan 0.000 0.583 66 Q N -1.470 118.372 119.800 0.071 0.000 2.439 66 Q HA -0.125 4.218 4.340 0.004 0.000 0.211 66 Q C 1.144 177.182 176.000 0.063 0.000 0.978 66 Q CA 1.553 57.391 55.803 0.058 0.000 0.897 66 Q CB -0.812 27.947 28.738 0.034 0.000 0.956 66 Q HN 0.624 nan 8.270 nan 0.000 0.483 67 T N -3.071 111.526 114.554 0.072 0.000 3.107 67 T HA 0.181 4.533 4.350 0.004 0.000 0.249 67 T C 0.553 175.311 174.700 0.097 0.000 1.096 67 T CA -0.322 61.821 62.100 0.072 0.000 1.012 67 T CB 0.316 69.221 68.868 0.060 0.000 0.977 67 T HN 0.057 nan 8.240 nan 0.000 0.527 68 S N 0.967 116.742 115.700 0.125 0.000 2.565 68 S HA 0.514 4.986 4.470 0.004 0.000 0.274 68 S C 0.159 174.831 174.600 0.120 0.000 1.309 68 S CA -0.807 57.478 58.200 0.142 0.000 1.043 68 S CB 0.458 63.782 63.200 0.208 0.000 0.939 68 S HN 0.550 nan 8.310 nan 0.000 0.504 69 C N 2.156 121.520 119.300 0.108 0.000 2.486 69 C HA 0.355 4.817 4.460 0.004 0.000 0.348 69 C C 2.019 177.060 174.990 0.084 0.000 1.203 69 C CA -0.908 58.190 59.018 0.134 0.000 1.911 69 C CB 0.567 28.395 27.740 0.147 0.000 2.340 69 C HN 1.009 nan 8.230 nan 0.000 0.511 70 N N -0.519 118.239 118.700 0.097 0.000 2.094 70 N HA -0.228 4.514 4.740 0.004 0.000 0.191 70 N C 1.450 177.001 175.510 0.069 0.000 1.023 70 N CA 1.598 54.661 53.050 0.022 0.000 0.857 70 N CB -0.194 38.239 38.487 -0.089 0.000 1.013 70 N HN 0.833 nan 8.380 nan 0.000 0.426 71 Y N 1.302 121.599 120.300 -0.004 0.000 2.181 71 Y HA -0.118 4.434 4.550 0.004 0.000 0.288 71 Y C 2.357 178.289 175.900 0.052 0.000 1.146 71 Y CA 1.796 59.914 58.100 0.030 0.000 1.164 71 Y CB -0.687 37.782 38.460 0.014 0.000 0.982 71 Y HN -0.040 nan 8.280 nan 0.000 0.515 72 G N 0.482 109.347 108.800 0.108 0.000 2.418 72 G HA2 -0.235 3.728 3.960 0.004 0.000 0.217 72 G HA3 -0.235 3.728 3.960 0.004 0.000 0.217 72 G C 1.684 176.466 174.900 -0.197 0.000 1.158 72 G CA 1.270 46.365 45.100 -0.008 0.000 0.771 72 G HN 0.512 nan 8.290 nan 0.000 0.545 73 I N -0.453 119.908 120.570 -0.348 0.000 2.315 73 I HA -0.079 4.093 4.170 0.004 0.000 0.248 73 I C 2.391 178.125 176.117 -0.638 0.000 1.117 73 I CA 0.752 61.592 61.300 -0.766 0.000 1.404 73 I CB -0.244 37.194 38.000 -0.936 0.000 1.071 73 I HN 0.173 nan 8.210 nan 0.000 0.419 74 F N 1.920 121.633 119.950 -0.395 0.000 2.075 74 F HA -0.252 4.277 4.527 0.003 0.000 0.297 74 F C 2.707 178.323 175.800 -0.307 0.000 1.113 74 F CA 1.661 59.537 58.000 -0.206 0.000 1.218 74 F CB -0.272 38.651 39.000 -0.129 0.000 0.984 74 F HN 0.010 nan 8.300 nan 0.000 0.472 75 Q N 0.409 120.006 119.800 -0.338 0.000 2.096 75 Q HA -0.162 4.180 4.340 0.004 0.000 0.204 75 Q C 2.425 178.226 176.000 -0.333 0.000 0.982 75 Q CA 1.684 57.269 55.803 -0.365 0.000 0.850 75 Q CB -1.050 27.483 28.738 -0.341 0.000 0.901 75 Q HN 0.567 nan 8.270 nan 0.000 0.422 76 A N -0.439 122.214 122.820 -0.279 0.000 1.935 76 A HA 0.036 4.358 4.320 0.004 0.000 0.214 76 A C 2.195 179.643 177.584 -0.227 0.000 1.178 76 A CA 1.307 53.235 52.037 -0.182 0.000 0.640 76 A CB 0.106 19.087 19.000 -0.032 0.000 0.825 76 A HN 0.264 nan 8.150 nan 0.000 0.447 77 S N -1.589 113.883 115.700 -0.379 0.000 2.641 77 S HA 0.219 4.691 4.470 0.004 0.000 0.239 77 S C 1.360 175.729 174.600 -0.384 0.000 1.081 77 S CA 0.176 58.143 58.200 -0.389 0.000 0.904 77 S CB -0.231 62.692 63.200 -0.462 0.000 0.803 77 S HN 0.427 nan 8.310 nan 0.000 0.510 78 F N 2.445 122.139 119.950 -0.426 0.000 2.270 78 F HA 0.310 4.840 4.527 0.005 0.000 0.295 78 F C 2.158 177.520 175.800 -0.730 0.000 1.087 78 F CA 0.267 57.970 58.000 -0.496 0.000 1.365 78 F CB -0.731 38.026 39.000 -0.405 0.000 1.056 78 F HN 0.065 nan 8.300 nan 0.000 0.506 79 K N 0.726 120.503 120.400 -1.039 0.000 2.059 79 K HA -0.211 4.112 4.320 0.004 0.000 0.212 79 K C -0.773 175.552 176.600 -0.458 0.000 1.050 79 K CA 2.041 57.713 56.287 -1.024 0.000 0.927 79 K CB -1.240 30.688 32.500 -0.953 0.000 0.714 79 K HN 0.106 nan 8.250 nan 0.000 0.447 80 P HA -0.178 nan 4.420 nan 0.000 0.218 80 P C 1.001 178.240 177.300 -0.101 0.000 1.148 80 P CA 0.972 63.977 63.100 -0.158 0.000 0.822 80 P CB 0.077 31.694 31.700 -0.139 0.000 0.784 81 L N -1.450 119.712 121.223 -0.102 0.000 2.156 81 L HA -0.080 4.262 4.340 0.004 0.000 0.208 81 L C 2.088 178.960 176.870 0.004 0.000 1.095 81 L CA 1.522 56.338 54.840 -0.040 0.000 0.770 81 L CB -1.264 40.787 42.059 -0.013 0.000 0.914 81 L HN 0.034 nan 8.230 nan 0.000 0.439 82 I N -0.180 120.382 120.570 -0.014 0.000 2.406 82 I HA -0.171 4.001 4.170 0.004 0.000 0.249 82 I C 2.135 178.329 176.117 0.128 0.000 1.122 82 I CA 0.906 62.254 61.300 0.081 0.000 1.431 82 I CB -1.087 37.001 38.000 0.146 0.000 1.087 82 I HN 0.183 nan 8.210 nan 0.000 0.424 83 D N 1.349 121.811 120.400 0.103 0.000 2.178 83 D HA -0.089 4.553 4.640 0.004 0.000 0.201 83 D C 2.281 178.671 176.300 0.149 0.000 0.980 83 D CA 1.401 55.491 54.000 0.150 0.000 0.842 83 D CB 0.090 40.958 40.800 0.112 0.000 0.948 83 D HN 0.283 nan 8.370 nan 0.000 0.472 84 A N 0.473 123.370 122.820 0.129 0.000 1.902 84 A HA -0.136 4.186 4.320 0.004 0.000 0.217 84 A C 2.493 180.257 177.584 0.300 0.000 1.181 84 A CA 1.212 53.387 52.037 0.230 0.000 0.623 84 A CB -0.625 18.411 19.000 0.061 0.000 0.818 84 A HN 0.159 nan 8.150 nan 0.000 0.443 85 V N 0.006 120.035 119.914 0.192 0.000 2.427 85 V HA -0.219 3.903 4.120 0.004 0.000 0.248 85 V C 2.450 178.631 176.094 0.146 0.000 1.051 85 V CA 1.724 64.124 62.300 0.167 0.000 1.048 85 V CB -0.829 31.067 31.823 0.122 0.000 0.666 85 V HN 0.550 nan 8.190 nan 0.000 0.456 86 L N -0.242 121.063 121.223 0.137 0.000 2.265 86 L HA -0.157 4.185 4.340 0.004 0.000 0.215 86 L C 2.354 179.324 176.870 0.168 0.000 1.117 86 L CA 1.414 56.337 54.840 0.139 0.000 0.782 86 L CB -0.444 41.664 42.059 0.083 0.000 0.914 86 L HN 0.405 nan 8.230 nan 0.000 0.441 87 E N -0.753 119.537 120.200 0.151 0.000 2.442 87 E HA 0.058 4.410 4.350 0.004 0.000 0.195 87 E C 1.356 177.934 176.600 -0.037 0.000 1.030 87 E CA 0.511 56.966 56.400 0.091 0.000 0.869 87 E CB 0.400 30.196 29.700 0.161 0.000 0.857 87 E HN 0.501 nan 8.360 nan 0.000 0.505 88 G N 0.581 109.378 108.800 -0.005 0.000 2.175 88 G HA2 -0.203 3.760 3.960 0.004 0.000 0.182 88 G HA3 -0.203 3.760 3.960 0.004 0.000 0.182 88 G C -0.132 174.694 174.900 -0.124 0.000 1.003 88 G CA -0.598 44.446 45.100 -0.094 0.000 0.666 88 G HN 0.088 nan 8.290 nan 0.000 0.506 89 F N 1.271 121.241 119.950 0.035 0.000 2.378 89 F HA 0.527 5.057 4.527 0.004 0.000 0.325 89 F C 0.967 176.787 175.800 0.034 0.000 1.097 89 F CA -0.647 57.371 58.000 0.030 0.000 1.079 89 F CB 0.819 39.837 39.000 0.030 0.000 1.240 89 F HN 0.017 nan 8.300 nan 0.000 0.519 90 N N 0.091 118.955 118.700 0.274 0.000 2.498 90 N HA 0.506 5.248 4.740 0.004 0.000 0.287 90 N C -1.321 174.274 175.510 0.140 0.000 1.097 90 N CA -0.318 52.827 53.050 0.159 0.000 0.973 90 N CB 1.043 39.599 38.487 0.115 0.000 1.153 90 N HN 0.382 nan 8.380 nan 0.000 0.472 91 S N 0.329 116.094 115.700 0.109 0.000 2.541 91 S HA 0.534 5.006 4.470 0.004 0.000 0.280 91 S C -1.002 173.649 174.600 0.086 0.000 1.112 91 S CA -0.631 57.618 58.200 0.081 0.000 0.925 91 S CB 2.045 65.287 63.200 0.070 0.000 1.067 91 S HN 0.399 nan 8.310 nan 0.000 0.479 92 T N 2.507 117.117 114.554 0.093 0.000 2.921 92 T HA 0.592 4.944 4.350 0.004 0.000 0.297 92 T C -0.983 173.803 174.700 0.142 0.000 1.013 92 T CA -0.351 61.826 62.100 0.128 0.000 0.990 92 T CB 0.740 69.705 68.868 0.162 0.000 1.023 92 T HN 0.454 nan 8.240 nan 0.000 0.447 93 I N 4.435 125.075 120.570 0.118 0.000 2.447 93 I HA 0.556 4.729 4.170 0.004 0.000 0.287 93 I C -1.033 175.171 176.117 0.146 0.000 1.023 93 I CA -1.032 60.297 61.300 0.048 0.000 1.083 93 I CB 1.229 39.149 38.000 -0.132 0.000 1.245 93 I HN 0.632 nan 8.210 nan 0.000 0.434 94 F N 4.942 124.916 119.950 0.040 0.000 2.540 94 F HA 0.919 5.449 4.527 0.005 0.000 0.317 94 F C -0.511 175.349 175.800 0.101 0.000 1.104 94 F CA -1.003 57.038 58.000 0.070 0.000 0.913 94 F CB 1.285 40.347 39.000 0.103 0.000 1.170 94 F HN 0.363 nan 8.300 nan 0.000 0.450 95 A N 3.558 126.525 122.820 0.245 0.000 2.290 95 A HA 0.643 4.965 4.320 0.004 0.000 0.310 95 A C -1.984 175.784 177.584 0.306 0.000 1.202 95 A CA -0.571 51.569 52.037 0.171 0.000 0.837 95 A CB 0.387 19.454 19.000 0.111 0.000 1.139 95 A HN 0.925 nan 8.150 nan 0.000 0.509 96 Y N 1.372 121.743 120.300 0.119 0.000 2.477 96 Y HA 0.641 5.193 4.550 0.003 0.000 0.347 96 Y C 0.166 176.076 175.900 0.016 0.000 0.981 96 Y CA 0.286 58.456 58.100 0.117 0.000 1.033 96 Y CB 2.062 40.641 38.460 0.198 0.000 1.245 96 Y HN 1.397 nan 8.280 nan 0.000 0.455 97 G N 4.087 112.583 108.800 -0.507 0.000 2.350 97 G HA2 0.215 4.178 3.960 0.004 0.000 0.304 97 G HA3 0.215 4.178 3.960 0.004 0.000 0.304 97 G C -1.903 172.821 174.900 -0.294 0.000 1.421 97 G CA -0.794 44.138 45.100 -0.280 0.000 0.934 97 G HN 0.905 nan 8.290 nan 0.000 0.632 98 Q N -0.319 119.374 119.800 -0.177 0.000 2.454 98 Q HA 0.499 4.841 4.340 0.004 0.000 0.247 98 Q C 0.079 176.023 176.000 -0.093 0.000 1.028 98 Q CA 0.211 55.933 55.803 -0.135 0.000 0.910 98 Q CB 0.307 28.998 28.738 -0.079 0.000 1.276 98 Q HN 0.397 nan 8.270 nan 0.000 0.489 99 T N 1.493 116.000 114.554 -0.080 0.000 2.908 99 T HA 0.286 4.639 4.350 0.004 0.000 0.301 99 T C 1.118 175.797 174.700 -0.035 0.000 1.019 99 T CA 0.982 63.050 62.100 -0.054 0.000 1.152 99 T CB 0.112 68.951 68.868 -0.048 0.000 0.966 99 T HN 0.980 nan 8.240 nan 0.000 0.540 100 G N 1.999 110.786 108.800 -0.022 0.000 2.199 100 G HA2 -0.257 3.705 3.960 0.004 0.000 0.254 100 G HA3 -0.257 3.705 3.960 0.004 0.000 0.254 100 G C 1.142 176.038 174.900 -0.007 0.000 0.982 100 G CA 0.300 45.391 45.100 -0.015 0.000 0.632 100 G HN 1.030 nan 8.290 nan 0.000 0.529 101 A N -0.249 122.568 122.820 -0.005 0.000 1.969 101 A HA 0.496 4.818 4.320 0.004 0.000 0.218 101 A C 2.508 180.115 177.584 0.038 0.000 1.169 101 A CA 2.534 54.574 52.037 0.006 0.000 0.635 101 A CB -0.334 18.661 19.000 -0.008 0.000 0.810 101 A HN 2.467 nan 8.150 nan 0.000 0.445 102 G N -1.558 107.281 108.800 0.065 0.000 2.240 102 G HA2 -0.109 3.854 3.960 0.004 0.000 0.181 102 G HA3 -0.109 3.854 3.960 0.004 0.000 0.181 102 G C 0.682 175.681 174.900 0.165 0.000 1.028 102 G CA 0.398 45.584 45.100 0.142 0.000 0.760 102 G HN 0.377 nan 8.290 nan 0.000 0.508 103 K N -0.087 120.378 120.400 0.109 0.000 2.002 103 K HA -0.041 4.282 4.320 0.004 0.000 0.209 103 K C 2.468 179.136 176.600 0.115 0.000 1.048 103 K CA 1.872 58.219 56.287 0.100 0.000 0.930 103 K CB -0.244 32.300 32.500 0.073 0.000 0.714 103 K HN 0.242 nan 8.250 nan 0.000 0.438 104 T N 0.630 115.266 114.554 0.137 0.000 2.821 104 T HA -0.158 4.194 4.350 0.004 0.000 0.267 104 T C 1.199 175.998 174.700 0.165 0.000 1.046 104 T CA 0.794 62.989 62.100 0.159 0.000 1.139 104 T CB -0.195 68.763 68.868 0.151 0.000 0.871 104 T HN 0.444 nan 8.240 nan 0.000 0.454 105 W N 1.818 123.142 121.300 0.039 0.000 2.363 105 W HA -0.173 4.490 4.660 0.004 0.000 0.296 105 W C 1.667 178.207 176.519 0.034 0.000 1.212 105 W CA 1.229 58.593 57.345 0.031 0.000 1.260 105 W CB -0.395 29.075 29.460 0.017 0.000 1.131 105 W HN 0.214 nan 8.180 nan 0.000 0.530 106 T N 1.323 115.875 114.554 -0.003 0.000 2.812 106 T HA -0.162 4.190 4.350 0.004 0.000 0.264 106 T C 1.872 176.479 174.700 -0.155 0.000 1.042 106 T CA 1.571 63.629 62.100 -0.071 0.000 1.140 106 T CB -0.262 68.658 68.868 0.087 0.000 0.870 106 T HN -0.030 nan 8.240 nan 0.000 0.445 107 M N 0.604 120.135 119.600 -0.115 0.000 2.236 107 M HA 0.203 4.686 4.480 0.004 0.000 0.266 107 M C 2.520 178.684 176.300 -0.226 0.000 1.070 107 M CA 1.127 56.319 55.300 -0.180 0.000 1.137 107 M CB -1.262 31.289 32.600 -0.080 0.000 1.378 107 M HN 0.391 nan 8.290 nan 0.000 0.426 108 G N -1.367 107.346 108.800 -0.144 0.000 2.798 108 G HA2 0.418 4.380 3.960 0.004 0.000 0.200 108 G HA3 0.418 4.380 3.960 0.004 0.000 0.200 108 G C 0.907 175.653 174.900 -0.256 0.000 1.092 108 G CA 0.587 45.614 45.100 -0.122 0.000 0.800 108 G HN 0.622 nan 8.290 nan 0.000 0.566 109 G N 0.833 109.357 108.800 -0.460 0.000 2.564 109 G HA2 -0.038 3.924 3.960 0.004 0.000 0.273 109 G HA3 -0.038 3.924 3.960 0.004 0.000 0.273 109 G C -0.085 174.570 174.900 -0.408 0.000 1.242 109 G CA 0.670 45.173 45.100 -0.994 0.000 0.951 109 G HN 1.504 nan 8.290 nan 0.000 0.564 110 N N -1.735 116.780 118.700 -0.308 0.000 2.902 110 N HA 0.541 5.283 4.740 0.004 0.000 0.268 110 N C 0.656 176.154 175.510 -0.021 0.000 1.450 110 N CA -0.162 52.888 53.050 0.001 0.000 0.819 110 N CB 0.715 39.327 38.487 0.208 0.000 1.540 110 N HN 0.626 nan 8.380 nan 0.000 0.545 111 K N -0.550 119.864 120.400 0.025 0.000 2.103 111 K HA -0.140 4.182 4.320 0.004 0.000 0.207 111 K C 0.802 177.406 176.600 0.006 0.000 1.048 111 K CA 1.674 57.966 56.287 0.008 0.000 0.930 111 K CB -0.113 32.401 32.500 0.023 0.000 0.716 111 K HN 0.496 nan 8.250 nan 0.000 0.444 112 E N 0.613 120.837 120.200 0.040 0.000 2.107 112 E HA -0.061 4.291 4.350 0.004 0.000 0.191 112 E C 0.136 176.760 176.600 0.040 0.000 0.982 112 E CA 0.894 57.322 56.400 0.046 0.000 0.809 112 E CB 0.302 30.049 29.700 0.078 0.000 0.756 112 E HN 0.174 nan 8.360 nan 0.000 0.459 113 E N 0.100 120.324 120.200 0.041 0.000 2.873 113 E HA 0.208 4.560 4.350 0.004 0.000 0.232 113 E C -2.638 173.845 176.600 -0.195 0.000 1.123 113 E CA -2.431 53.965 56.400 -0.007 0.000 0.809 113 E CB 0.931 30.721 29.700 0.150 0.000 1.366 113 E HN -0.067 nan 8.360 nan 0.000 0.400 114 P HA -0.021 nan 4.420 nan 0.000 0.265 114 P C 0.109 177.212 177.300 -0.328 0.000 1.187 114 P CA 0.290 63.242 63.100 -0.247 0.000 0.766 114 P CB 0.882 32.463 31.700 -0.197 0.000 0.820 115 G N 1.219 109.784 108.800 -0.392 0.000 2.531 115 G HA2 0.388 4.350 3.960 0.004 0.000 0.281 115 G HA3 0.388 4.350 3.960 0.004 0.000 0.281 115 G C 1.097 175.797 174.900 -0.333 0.000 1.382 115 G CA 0.021 44.890 45.100 -0.384 0.000 1.045 115 G HN 0.444 nan 8.290 nan 0.000 0.533 116 A N -0.849 121.789 122.820 -0.303 0.000 1.908 116 A HA -0.064 4.259 4.320 0.004 0.000 0.218 116 A C 2.371 179.679 177.584 -0.460 0.000 1.181 116 A CA 1.621 53.448 52.037 -0.349 0.000 0.627 116 A CB -0.551 17.979 19.000 -0.785 0.000 0.818 116 A HN 0.522 nan 8.150 nan 0.000 0.445 117 I N 0.319 120.546 120.570 -0.570 0.000 2.113 117 I HA -0.160 4.013 4.170 0.004 0.000 0.238 117 I C -0.312 175.030 176.117 -1.293 0.000 1.070 117 I CA 1.668 62.443 61.300 -0.876 0.000 1.332 117 I CB -1.154 36.330 38.000 -0.859 0.000 1.044 117 I HN 0.260 nan 8.210 nan 0.000 0.402 118 P HA -0.135 nan 4.420 nan 0.000 0.218 118 P C 0.887 177.860 177.300 -0.545 0.000 1.149 118 P CA 1.717 64.349 63.100 -0.781 0.000 0.817 118 P CB -0.341 31.104 31.700 -0.425 0.000 0.785 119 N N -0.431 117.918 118.700 -0.586 0.000 2.188 119 N HA -0.079 4.664 4.740 0.004 0.000 0.184 119 N C 1.884 176.931 175.510 -0.772 0.000 1.018 119 N CA 0.944 53.535 53.050 -0.765 0.000 0.858 119 N CB -0.171 37.653 38.487 -1.105 0.000 0.989 119 N HN 0.071 nan 8.380 nan 0.000 0.426 120 S N 0.244 115.649 115.700 -0.491 0.000 2.383 120 S HA -0.027 4.446 4.470 0.004 0.000 0.227 120 S C 1.573 176.224 174.600 0.085 0.000 1.026 120 S CA 0.775 58.938 58.200 -0.062 0.000 0.981 120 S CB -0.310 62.867 63.200 -0.039 0.000 0.818 120 S HN 0.314 nan 8.310 nan 0.000 0.472 121 F N 1.802 121.668 119.950 -0.140 0.000 2.102 121 F HA -0.158 4.372 4.527 0.005 0.000 0.298 121 F C 2.485 178.306 175.800 0.035 0.000 1.105 121 F CA 0.762 58.727 58.000 -0.059 0.000 1.239 121 F CB -0.256 38.678 39.000 -0.110 0.000 0.991 121 F HN 0.152 nan 8.300 nan 0.000 0.474 122 K N -0.559 119.937 120.400 0.160 0.000 2.057 122 K HA -0.229 4.093 4.320 0.004 0.000 0.207 122 K C 2.017 178.676 176.600 0.099 0.000 1.049 122 K CA 1.377 57.723 56.287 0.099 0.000 0.931 122 K CB -0.554 31.941 32.500 -0.008 0.000 0.714 122 K HN 0.354 nan 8.250 nan 0.000 0.440 123 H N 1.317 120.382 119.070 -0.007 0.000 2.353 123 H HA -0.055 4.503 4.556 0.004 0.000 0.300 123 H C 2.072 177.418 175.328 0.030 0.000 1.090 123 H CA 1.340 57.423 56.048 0.059 0.000 1.327 123 H CB 0.034 29.922 29.762 0.210 0.000 1.383 123 H HN 0.092 nan 8.280 nan 0.000 0.508 124 L N -0.347 120.880 121.223 0.006 0.000 2.012 124 L HA -0.219 4.123 4.340 0.004 0.000 0.210 124 L C 2.532 179.169 176.870 -0.389 0.000 1.073 124 L CA 1.373 56.086 54.840 -0.212 0.000 0.748 124 L CB -0.548 41.351 42.059 -0.266 0.000 0.891 124 L HN 0.174 nan 8.230 nan 0.000 0.431 125 F N -0.169 119.705 119.950 -0.126 0.000 2.367 125 F HA -0.125 4.404 4.527 0.004 0.000 0.298 125 F C 2.205 177.910 175.800 -0.159 0.000 1.094 125 F CA 0.808 58.717 58.000 -0.150 0.000 1.409 125 F CB -0.394 38.547 39.000 -0.100 0.000 1.064 125 F HN 0.080 nan 8.300 nan 0.000 0.528 126 D N 0.036 120.433 120.400 -0.006 0.000 2.144 126 D HA -0.117 4.525 4.640 0.004 0.000 0.200 126 D C 2.361 178.581 176.300 -0.134 0.000 0.978 126 D CA 1.335 55.302 54.000 -0.054 0.000 0.833 126 D CB -0.446 40.317 40.800 -0.062 0.000 0.961 126 D HN 0.206 nan 8.370 nan 0.000 0.470 127 A N 0.557 123.219 122.820 -0.264 0.000 1.873 127 A HA -0.102 4.221 4.320 0.004 0.000 0.215 127 A C 2.359 179.788 177.584 -0.258 0.000 1.186 127 A CA 0.793 52.666 52.037 -0.273 0.000 0.616 127 A CB -0.675 18.109 19.000 -0.360 0.000 0.823 127 A HN 0.181 nan 8.150 nan 0.000 0.442 128 I N 0.071 120.412 120.570 -0.383 0.000 2.226 128 I HA -0.288 3.884 4.170 0.004 0.000 0.245 128 I C 2.095 178.124 176.117 -0.147 0.000 1.100 128 I CA 1.552 62.550 61.300 -0.503 0.000 1.374 128 I CB -0.527 37.090 38.000 -0.639 0.000 1.057 128 I HN 0.442 nan 8.210 nan 0.000 0.413 129 N N 0.148 118.816 118.700 -0.055 0.000 2.381 129 N HA -0.144 4.598 4.740 0.004 0.000 0.182 129 N C 1.687 177.200 175.510 0.004 0.000 1.025 129 N CA 1.254 54.308 53.050 0.007 0.000 0.888 129 N CB 0.001 38.500 38.487 0.019 0.000 0.965 129 N HN 0.352 nan 8.380 nan 0.000 0.438 130 S N 0.068 115.757 115.700 -0.019 0.000 2.593 130 S HA 0.031 4.503 4.470 0.004 0.000 0.217 130 S C 0.835 175.451 174.600 0.027 0.000 0.966 130 S CA -0.577 57.623 58.200 0.001 0.000 0.914 130 S CB -0.104 63.087 63.200 -0.014 0.000 0.776 130 S HN 0.192 nan 8.310 nan 0.000 0.523 131 S N 1.287 117.016 115.700 0.049 0.000 2.593 131 S HA 0.485 4.957 4.470 0.004 0.000 0.269 131 S C 0.193 174.854 174.600 0.101 0.000 1.334 131 S CA -0.446 57.825 58.200 0.118 0.000 1.015 131 S CB 1.092 64.461 63.200 0.282 0.000 0.912 131 S HN 0.331 nan 8.310 nan 0.000 0.541 132 S N 0.238 115.993 115.700 0.092 0.000 2.681 132 S HA 0.311 4.783 4.470 0.004 0.000 0.270 132 S C 1.516 176.152 174.600 0.059 0.000 1.209 132 S CA -0.141 58.096 58.200 0.061 0.000 0.988 132 S CB 0.520 63.745 63.200 0.043 0.000 1.006 132 S HN 1.129 nan 8.310 nan 0.000 0.558 133 S N 1.297 117.020 115.700 0.038 0.000 2.537 133 S HA -0.148 4.325 4.470 0.004 0.000 0.240 133 S C 1.155 175.762 174.600 0.012 0.000 0.981 133 S CA 1.293 59.510 58.200 0.028 0.000 0.948 133 S CB -1.141 62.070 63.200 0.019 0.000 0.759 133 S HN 0.855 nan 8.310 nan 0.000 0.531 134 N N 0.258 118.962 118.700 0.008 0.000 2.463 134 N HA -0.018 4.725 4.740 0.004 0.000 0.181 134 N C 0.341 175.823 175.510 -0.047 0.000 1.078 134 N CA -0.058 52.983 53.050 -0.015 0.000 0.902 134 N CB -0.060 38.420 38.487 -0.011 0.000 0.970 134 N HN 0.462 nan 8.380 nan 0.000 0.451 135 Q N 0.595 120.372 119.800 -0.038 0.000 2.337 135 Q HA 0.307 4.649 4.340 0.004 0.000 0.266 135 Q C -1.550 174.368 176.000 -0.137 0.000 1.023 135 Q CA -0.601 55.113 55.803 -0.147 0.000 0.829 135 Q CB 2.156 30.828 28.738 -0.110 0.000 1.306 135 Q HN 0.214 nan 8.270 nan 0.000 0.449 136 N N 2.316 120.842 118.700 -0.290 0.000 2.346 136 N HA 0.474 5.217 4.740 0.004 0.000 0.289 136 N C -1.614 173.722 175.510 -0.291 0.000 1.027 136 N CA -0.253 52.714 53.050 -0.138 0.000 0.864 136 N CB 1.000 39.441 38.487 -0.076 0.000 1.370 136 N HN 0.272 nan 8.380 nan 0.000 0.481 137 F N 2.069 122.025 119.950 0.010 0.000 2.507 137 F HA 0.549 5.078 4.527 0.005 0.000 0.327 137 F C -0.188 175.623 175.800 0.019 0.000 1.068 137 F CA -0.882 57.120 58.000 0.003 0.000 0.965 137 F CB 1.454 40.447 39.000 -0.011 0.000 1.192 137 F HN 0.248 nan 8.300 nan 0.000 0.476 138 L N 3.054 124.400 121.223 0.205 0.000 2.404 138 L HA 0.714 5.056 4.340 0.004 0.000 0.272 138 L C -1.524 175.420 176.870 0.124 0.000 0.980 138 L CA -0.585 54.333 54.840 0.130 0.000 0.836 138 L CB 1.482 43.579 42.059 0.064 0.000 1.238 138 L HN 0.348 nan 8.230 nan 0.000 0.408 139 V N 6.625 126.615 119.914 0.126 0.000 2.417 139 V HA 0.564 4.686 4.120 0.004 0.000 0.291 139 V C -0.049 176.105 176.094 0.101 0.000 1.024 139 V CA -0.371 61.981 62.300 0.087 0.000 0.861 139 V CB 1.629 33.486 31.823 0.057 0.000 0.985 139 V HN 0.621 nan 8.190 nan 0.000 0.436 140 I N 3.671 124.287 120.570 0.075 0.000 2.466 140 I HA 0.682 4.854 4.170 0.004 0.000 0.289 140 I C 0.524 176.691 176.117 0.084 0.000 1.026 140 I CA -0.388 60.957 61.300 0.075 0.000 1.078 140 I CB 2.170 40.196 38.000 0.043 0.000 1.249 140 I HN 0.715 nan 8.210 nan 0.000 0.429 141 G N 3.243 112.107 108.800 0.106 0.000 2.420 141 G HA2 0.746 4.708 3.960 0.004 0.000 0.331 141 G HA3 0.746 4.708 3.960 0.004 0.000 0.331 141 G C -1.051 173.846 174.900 -0.005 0.000 1.168 141 G CA -0.329 44.819 45.100 0.080 0.000 0.936 141 G HN 0.516 nan 8.290 nan 0.000 0.479 142 S N -0.607 114.942 115.700 -0.252 0.000 2.579 142 S HA 0.666 5.139 4.470 0.004 0.000 0.272 142 S C -2.050 172.231 174.600 -0.532 0.000 1.141 142 S CA -0.480 57.593 58.200 -0.212 0.000 0.843 142 S CB 1.944 65.107 63.200 -0.062 0.000 1.122 142 S HN 0.591 nan 8.310 nan 0.000 0.468 143 Y N 2.555 122.584 120.300 -0.452 0.000 2.358 143 Y HA 0.619 5.171 4.550 0.004 0.000 0.324 143 Y C -1.880 173.930 175.900 -0.149 0.000 1.123 143 Y CA -1.674 56.164 58.100 -0.436 0.000 1.067 143 Y CB 0.702 38.877 38.460 -0.476 0.000 1.230 143 Y HN 0.700 nan 8.280 nan 0.000 0.429 144 L N 2.460 123.690 121.223 0.012 0.000 2.327 144 L HA 0.863 5.205 4.340 0.004 0.000 0.258 144 L C -1.169 175.645 176.870 -0.092 0.000 1.024 144 L CA -1.113 53.687 54.840 -0.066 0.000 0.825 144 L CB 2.357 44.421 42.059 0.008 0.000 1.386 144 L HN 0.582 nan 8.230 nan 0.000 0.417 145 E N 1.195 121.356 120.200 -0.064 0.000 2.234 145 E HA 0.602 4.954 4.350 0.004 0.000 0.266 145 E C -1.937 174.704 176.600 0.068 0.000 0.877 145 E CA -0.880 55.514 56.400 -0.009 0.000 0.758 145 E CB 2.216 31.886 29.700 -0.051 0.000 1.170 145 E HN 0.765 nan 8.360 nan 0.000 0.415 146 L N 5.856 127.163 121.223 0.141 0.000 2.319 146 L HA 0.498 4.840 4.340 0.004 0.000 0.281 146 L C -2.029 174.996 176.870 0.258 0.000 1.005 146 L CA -0.597 54.350 54.840 0.179 0.000 0.828 146 L CB 0.993 43.165 42.059 0.188 0.000 1.227 146 L HN 0.592 nan 8.230 nan 0.000 0.415 147 Y N 5.182 125.516 120.300 0.057 0.000 2.433 147 Y HA 0.329 4.881 4.550 0.004 0.000 0.337 147 Y C 0.521 176.437 175.900 0.027 0.000 1.026 147 Y CA -0.942 57.175 58.100 0.027 0.000 1.037 147 Y CB 1.210 39.667 38.460 -0.006 0.000 1.245 147 Y HN 0.792 nan 8.280 nan 0.000 0.443 148 N N 3.678 121.995 118.700 -0.638 0.000 2.721 148 N HA -0.213 4.530 4.740 0.004 0.000 0.249 148 N C -0.354 175.045 175.510 -0.186 0.000 1.072 148 N CA 1.628 54.381 53.050 -0.494 0.000 0.710 148 N CB -0.646 37.460 38.487 -0.635 0.000 0.993 148 N HN 0.785 nan 8.380 nan 0.000 0.547 149 E N -2.182 117.965 120.200 -0.089 0.000 2.971 149 E HA -0.253 4.100 4.350 0.004 0.000 0.278 149 E C -0.835 175.756 176.600 -0.015 0.000 1.009 149 E CA 1.431 57.812 56.400 -0.030 0.000 0.862 149 E CB -1.538 28.140 29.700 -0.036 0.000 1.436 149 E HN 0.823 nan 8.360 nan 0.000 0.434 150 E N -0.187 120.013 120.200 0.001 0.000 2.187 150 E HA 0.549 4.901 4.350 0.004 0.000 0.268 150 E C 0.226 176.856 176.600 0.049 0.000 0.896 150 E CA -0.657 55.757 56.400 0.023 0.000 0.766 150 E CB 1.578 31.298 29.700 0.034 0.000 1.142 150 E HN 0.038 nan 8.360 nan 0.000 0.408 151 I N 2.769 123.358 120.570 0.032 0.000 2.331 151 I HA 0.319 4.491 4.170 0.004 0.000 0.292 151 I C 0.182 176.315 176.117 0.026 0.000 0.998 151 I CA -0.487 60.832 61.300 0.032 0.000 1.267 151 I CB 0.928 38.937 38.000 0.015 0.000 1.386 151 I HN 0.235 nan 8.210 nan 0.000 0.476 152 R N 4.600 125.113 120.500 0.022 0.000 2.494 152 R HA 0.219 4.561 4.340 0.004 0.000 0.305 152 R C -1.036 175.254 176.300 -0.017 0.000 0.959 152 R CA -0.713 55.391 56.100 0.006 0.000 0.864 152 R CB 1.592 31.894 30.300 0.004 0.000 1.159 152 R HN 0.543 nan 8.270 nan 0.000 0.446 153 D N 5.005 125.400 120.400 -0.007 0.000 2.336 153 D HA 0.036 4.679 4.640 0.004 0.000 0.249 153 D C 1.089 177.370 176.300 -0.031 0.000 1.213 153 D CA -0.038 53.958 54.000 -0.006 0.000 0.870 153 D CB 0.942 41.758 40.800 0.026 0.000 1.076 153 D HN 0.560 nan 8.370 nan 0.000 0.483 154 L N 3.950 125.115 121.223 -0.097 0.000 2.376 154 L HA -0.043 4.300 4.340 0.004 0.000 0.219 154 L C 2.027 178.877 176.870 -0.032 0.000 1.133 154 L CA 0.425 55.181 54.840 -0.139 0.000 0.816 154 L CB -0.019 41.776 42.059 -0.441 0.000 0.933 154 L HN 0.531 nan 8.230 nan 0.000 0.449 155 I N -0.783 119.795 120.570 0.013 0.000 2.494 155 I HA -0.157 4.016 4.170 0.004 0.000 0.250 155 I C 2.126 178.270 176.117 0.045 0.000 1.112 155 I CA 1.032 62.348 61.300 0.026 0.000 1.438 155 I CB 0.001 37.975 38.000 -0.044 0.000 1.111 155 I HN 0.101 nan 8.210 nan 0.000 0.431 156 K N 0.287 120.725 120.400 0.062 0.000 2.361 156 K HA 0.063 4.385 4.320 0.004 0.000 0.194 156 K C 0.224 176.845 176.600 0.034 0.000 1.032 156 K CA 0.088 56.411 56.287 0.059 0.000 1.048 156 K CB 0.205 32.748 32.500 0.071 0.000 0.842 156 K HN 0.094 nan 8.250 nan 0.000 0.526 157 N N 1.920 120.633 118.700 0.021 0.000 2.758 157 N HA -0.149 4.594 4.740 0.004 0.000 0.248 157 N C -1.537 173.980 175.510 0.012 0.000 1.076 157 N CA 0.316 53.372 53.050 0.009 0.000 0.696 157 N CB -1.348 37.146 38.487 0.010 0.000 0.979 157 N HN 0.159 nan 8.380 nan 0.000 0.550 158 N N 0.084 118.794 118.700 0.016 0.000 2.456 158 N HA 0.363 5.106 4.740 0.004 0.000 0.288 158 N C 0.169 175.687 175.510 0.014 0.000 1.059 158 N CA 0.190 53.250 53.050 0.017 0.000 0.946 158 N CB 1.297 39.797 38.487 0.021 0.000 1.150 158 N HN 0.452 nan 8.380 nan 0.000 0.479 159 T N -1.970 112.593 114.554 0.016 0.000 2.948 159 T HA 0.400 4.753 4.350 0.004 0.000 0.285 159 T C 0.083 174.793 174.700 0.018 0.000 1.019 159 T CA -0.780 61.331 62.100 0.019 0.000 1.013 159 T CB 1.218 70.100 68.868 0.024 0.000 1.117 159 T HN 0.512 nan 8.240 nan 0.000 0.533 160 K N 0.565 120.977 120.400 0.020 0.000 3.148 160 K HA -0.137 4.186 4.320 0.004 0.000 0.267 160 K C -0.405 176.199 176.600 0.005 0.000 0.996 160 K CA 0.090 56.385 56.287 0.013 0.000 0.737 160 K CB -1.852 30.655 32.500 0.011 0.000 1.308 160 K HN 0.542 nan 8.250 nan 0.000 0.470 161 L N 1.846 123.072 121.223 0.005 0.000 2.367 161 L HA 0.238 4.580 4.340 0.004 0.000 0.275 161 L C -1.138 175.721 176.870 -0.018 0.000 1.129 161 L CA -1.704 53.135 54.840 -0.002 0.000 0.839 161 L CB 0.056 42.118 42.059 0.005 0.000 1.133 161 L HN 0.023 nan 8.230 nan 0.000 0.453 162 P HA 0.272 nan 4.420 nan 0.000 0.279 162 P C -0.935 176.304 177.300 -0.103 0.000 1.252 162 P CA -0.574 62.493 63.100 -0.056 0.000 0.811 162 P CB 1.425 33.093 31.700 -0.053 0.000 1.035 163 L N 1.766 122.918 121.223 -0.119 0.000 2.334 163 L HA 0.449 4.792 4.340 0.004 0.000 0.277 163 L C 0.916 177.626 176.870 -0.267 0.000 1.075 163 L CA -0.411 54.318 54.840 -0.185 0.000 0.804 163 L CB 0.753 42.739 42.059 -0.123 0.000 1.174 163 L HN 0.306 nan 8.230 nan 0.000 0.438 164 K N 2.478 122.580 120.400 -0.497 0.000 2.480 164 K HA 0.584 4.907 4.320 0.004 0.000 0.258 164 K C -1.377 174.925 176.600 -0.496 0.000 0.990 164 K CA -0.774 55.190 56.287 -0.538 0.000 0.857 164 K CB 3.079 35.113 32.500 -0.777 0.000 1.384 164 K HN 0.521 nan 8.250 nan 0.000 0.446 165 E N 1.548 121.647 120.200 -0.169 0.000 2.354 165 E HA 0.225 4.577 4.350 0.004 0.000 0.283 165 E C -2.010 174.653 176.600 0.104 0.000 0.938 165 E CA -0.413 55.998 56.400 0.020 0.000 0.777 165 E CB 1.625 31.316 29.700 -0.014 0.000 1.222 165 E HN 0.685 nan 8.360 nan 0.000 0.423 166 D N 2.151 122.648 120.400 0.161 0.000 2.626 166 D HA 0.290 4.932 4.640 0.004 0.000 0.278 166 D C 0.266 176.607 176.300 0.068 0.000 1.211 166 D CA -0.668 53.396 54.000 0.105 0.000 0.903 166 D CB 0.781 41.654 40.800 0.122 0.000 1.408 166 D HN 0.149 nan 8.370 nan 0.000 0.454 167 K N -0.581 119.844 120.400 0.041 0.000 2.148 167 K HA 0.013 4.335 4.320 0.004 0.000 0.204 167 K C 1.144 177.751 176.600 0.012 0.000 1.050 167 K CA 1.537 57.838 56.287 0.023 0.000 0.942 167 K CB -0.695 31.814 32.500 0.016 0.000 0.724 167 K HN 0.730 nan 8.250 nan 0.000 0.446 168 T N -1.517 113.041 114.554 0.006 0.000 3.240 168 T HA 0.431 4.784 4.350 0.004 0.000 0.248 168 T C 0.740 175.416 174.700 -0.040 0.000 0.929 168 T CA -0.515 61.575 62.100 -0.017 0.000 0.939 168 T CB 0.071 68.925 68.868 -0.024 0.000 1.114 168 T HN 0.256 nan 8.240 nan 0.000 0.558 169 R N -0.843 119.644 120.500 -0.021 0.000 1.964 169 R HA 0.278 4.620 4.340 0.004 0.000 0.068 169 R C 1.019 177.340 176.300 0.034 0.000 0.690 169 R CA 0.709 56.779 56.100 -0.050 0.000 2.117 169 R CB -0.548 29.635 30.300 -0.195 0.000 1.033 169 R HN 0.662 nan 8.270 nan 0.000 0.513 170 G N 1.567 110.409 108.800 0.069 0.000 2.569 170 G HA2 -0.320 3.643 3.960 0.004 0.000 0.259 170 G HA3 -0.320 3.643 3.960 0.004 0.000 0.259 170 G C -0.445 174.553 174.900 0.162 0.000 1.263 170 G CA 0.020 45.167 45.100 0.079 0.000 0.928 170 G HN 0.272 nan 8.290 nan 0.000 0.572 171 I N 1.704 122.332 120.570 0.097 0.000 2.529 171 I HA 0.650 4.823 4.170 0.004 0.000 0.284 171 I C 0.262 176.486 176.117 0.178 0.000 1.082 171 I CA -0.391 60.956 61.300 0.077 0.000 1.406 171 I CB 0.101 38.097 38.000 -0.006 0.000 1.405 171 I HN 1.043 nan 8.210 nan 0.000 0.548 172 Y N 4.671 124.963 120.300 -0.014 0.000 2.656 172 Y HA 0.684 5.236 4.550 0.004 0.000 0.334 172 Y C -1.622 174.274 175.900 -0.007 0.000 1.179 172 Y CA -1.592 56.502 58.100 -0.010 0.000 1.050 172 Y CB 0.547 39.002 38.460 -0.009 0.000 1.308 172 Y HN 0.163 nan 8.280 nan 0.000 0.456 173 V N 2.441 122.406 119.914 0.085 0.000 2.348 173 V HA 0.179 4.301 4.120 0.004 0.000 0.270 173 V C -0.505 175.636 176.094 0.078 0.000 1.037 173 V CA -0.323 61.975 62.300 -0.003 0.000 0.872 173 V CB 0.705 32.547 31.823 0.032 0.000 1.002 173 V HN 0.781 nan 8.190 nan 0.000 0.464 174 D N 4.225 124.596 120.400 -0.048 0.000 2.358 174 D HA 0.444 5.086 4.640 0.004 0.000 0.258 174 D C 1.110 177.449 176.300 0.065 0.000 1.223 174 D CA 1.624 55.666 54.000 0.069 0.000 0.886 174 D CB 0.644 41.430 40.800 -0.023 0.000 1.120 174 D HN 0.872 nan 8.370 nan 0.000 0.482 175 G N 3.054 111.909 108.800 0.091 0.000 2.194 175 G HA2 -0.251 3.711 3.960 0.004 0.000 0.236 175 G HA3 -0.251 3.711 3.960 0.004 0.000 0.236 175 G C 0.199 175.125 174.900 0.042 0.000 0.987 175 G CA 0.006 45.136 45.100 0.050 0.000 0.635 175 G HN 0.610 nan 8.290 nan 0.000 0.520 176 L N 3.213 124.469 121.223 0.056 0.000 2.462 176 L HA 0.600 4.942 4.340 0.004 0.000 0.272 176 L C 1.150 178.038 176.870 0.030 0.000 1.166 176 L CA 0.228 55.096 54.840 0.047 0.000 0.880 176 L CB 0.684 42.778 42.059 0.057 0.000 1.142 176 L HN 0.690 nan 8.230 nan 0.000 0.473 177 S N 6.298 122.019 115.700 0.035 0.000 2.549 177 S HA 0.447 4.920 4.470 0.004 0.000 0.279 177 S C -0.055 174.500 174.600 -0.076 0.000 1.321 177 S CA -0.777 57.402 58.200 -0.035 0.000 1.054 177 S CB 0.590 63.817 63.200 0.044 0.000 0.899 177 S HN 0.587 nan 8.310 nan 0.000 0.497 178 M N 3.077 122.528 119.600 -0.250 0.000 2.294 178 M HA 0.364 4.847 4.480 0.004 0.000 0.335 178 M C -1.219 174.843 176.300 -0.396 0.000 1.079 178 M CA -0.331 54.868 55.300 -0.167 0.000 0.982 178 M CB 1.279 33.822 32.600 -0.094 0.000 1.651 178 M HN 0.819 nan 8.290 nan 0.000 0.437 179 H N 0.822 119.886 119.070 -0.009 0.000 2.589 179 H HA 0.437 4.996 4.556 0.004 0.000 0.335 179 H C -0.392 174.943 175.328 0.013 0.000 1.019 179 H CA -0.606 55.443 56.048 0.001 0.000 1.213 179 H CB 1.466 31.229 29.762 0.002 0.000 1.472 179 H HN 0.480 nan 8.280 nan 0.000 0.508 180 R N 3.176 123.729 120.500 0.087 0.000 2.347 180 R HA 0.405 4.747 4.340 0.004 0.000 0.304 180 R C -0.772 175.581 176.300 0.088 0.000 1.072 180 R CA -0.491 55.655 56.100 0.078 0.000 0.980 180 R CB 0.253 30.581 30.300 0.046 0.000 0.986 180 R HN 0.506 nan 8.270 nan 0.000 0.448 181 V N 1.176 121.156 119.914 0.111 0.000 2.914 181 V HA 0.524 4.646 4.120 0.004 0.000 0.314 181 V C 0.334 176.496 176.094 0.113 0.000 1.084 181 V CA -0.297 62.048 62.300 0.075 0.000 0.963 181 V CB 1.861 33.724 31.823 0.067 0.000 1.025 181 V HN 0.921 nan 8.190 nan 0.000 0.432 182 T N -1.653 112.836 114.554 -0.108 0.000 3.043 182 T HA 0.372 4.724 4.350 0.004 0.000 0.272 182 T C 0.533 174.744 174.700 -0.816 0.000 0.990 182 T CA 0.587 62.576 62.100 -0.185 0.000 0.897 182 T CB -0.179 68.641 68.868 -0.079 0.000 1.111 182 T HN 1.466 nan 8.240 nan 0.000 0.529 183 T N -2.238 111.625 114.554 -1.152 0.000 2.883 183 T HA 0.773 5.125 4.350 0.004 0.000 0.301 183 T C 1.248 175.275 174.700 -1.121 0.000 1.158 183 T CA -0.216 61.136 62.100 -1.247 0.000 1.007 183 T CB 1.420 69.978 68.868 -0.517 0.000 1.186 183 T HN 0.026 nan 8.240 nan 0.000 0.499 184 A N 0.859 123.310 122.820 -0.616 0.000 1.969 184 A HA 0.343 4.666 4.320 0.004 0.000 0.218 184 A C 2.494 180.003 177.584 -0.124 0.000 1.169 184 A CA 1.748 53.728 52.037 -0.094 0.000 0.635 184 A CB -1.375 17.686 19.000 0.101 0.000 0.810 184 A HN 1.375 nan 8.150 nan 0.000 0.445 185 A N -0.073 122.647 122.820 -0.166 0.000 1.933 185 A HA -0.170 4.152 4.320 0.004 0.000 0.218 185 A C 1.914 179.422 177.584 -0.126 0.000 1.175 185 A CA 1.621 53.591 52.037 -0.111 0.000 0.628 185 A CB -0.450 18.487 19.000 -0.105 0.000 0.814 185 A HN 0.633 nan 8.150 nan 0.000 0.444 186 E N -0.381 119.707 120.200 -0.187 0.000 2.106 186 E HA -0.094 4.258 4.350 0.004 0.000 0.192 186 E C 1.954 178.455 176.600 -0.165 0.000 0.984 186 E CA 0.838 57.146 56.400 -0.154 0.000 0.806 186 E CB -0.211 29.390 29.700 -0.165 0.000 0.750 186 E HN 0.602 nan 8.360 nan 0.000 0.458 187 L N 0.599 121.662 121.223 -0.266 0.000 2.056 187 L HA -0.162 4.180 4.340 0.004 0.000 0.207 187 L C 2.463 179.070 176.870 -0.438 0.000 1.078 187 L CA 0.865 55.393 54.840 -0.520 0.000 0.749 187 L CB -0.158 41.243 42.059 -1.096 0.000 0.901 187 L HN 0.078 nan 8.230 nan 0.000 0.433 188 S N -0.250 115.356 115.700 -0.157 0.000 2.399 188 S HA -0.148 4.324 4.470 0.004 0.000 0.231 188 S C 2.077 176.684 174.600 0.013 0.000 1.022 188 S CA 1.088 59.329 58.200 0.068 0.000 0.983 188 S CB -0.186 63.065 63.200 0.085 0.000 0.803 188 S HN 0.515 nan 8.310 nan 0.000 0.480 189 A N 1.246 124.051 122.820 -0.024 0.000 1.969 189 A HA 0.050 4.373 4.320 0.004 0.000 0.218 189 A C 2.051 179.644 177.584 0.015 0.000 1.169 189 A CA 0.937 52.972 52.037 -0.004 0.000 0.635 189 A CB -0.552 18.433 19.000 -0.024 0.000 0.810 189 A HN 0.456 nan 8.150 nan 0.000 0.445 190 L N -1.293 119.931 121.223 0.002 0.000 2.056 190 L HA -0.154 4.189 4.340 0.004 0.000 0.207 190 L C 2.802 179.782 176.870 0.183 0.000 1.078 190 L CA 1.652 56.516 54.840 0.040 0.000 0.749 190 L CB -0.425 41.652 42.059 0.031 0.000 0.901 190 L HN 0.572 nan 8.230 nan 0.000 0.433 191 M N -0.043 119.658 119.600 0.169 0.000 2.117 191 M HA -0.234 4.248 4.480 0.004 0.000 0.262 191 M C 1.691 178.051 176.300 0.101 0.000 1.065 191 M CA 1.918 57.252 55.300 0.056 0.000 1.114 191 M CB -0.160 32.311 32.600 -0.214 0.000 1.361 191 M HN 0.163 nan 8.290 nan 0.000 0.408 192 D N 0.566 121.029 120.400 0.105 0.000 2.123 192 D HA -0.200 4.442 4.640 0.004 0.000 0.196 192 D C 1.873 178.296 176.300 0.205 0.000 0.992 192 D CA 1.441 55.544 54.000 0.172 0.000 0.833 192 D CB -0.319 40.548 40.800 0.113 0.000 0.954 192 D HN 0.433 nan 8.370 nan 0.000 0.455 193 K N 0.154 120.646 120.400 0.154 0.000 2.097 193 K HA -0.059 4.263 4.320 0.004 0.000 0.205 193 K C 2.056 178.762 176.600 0.176 0.000 1.050 193 K CA 1.305 57.671 56.287 0.132 0.000 0.938 193 K CB -0.203 32.341 32.500 0.073 0.000 0.718 193 K HN 0.125 nan 8.250 nan 0.000 0.442 194 G N 0.122 109.087 108.800 0.275 0.000 2.402 194 G HA2 -0.206 3.756 3.960 0.004 0.000 0.216 194 G HA3 -0.206 3.756 3.960 0.004 0.000 0.216 194 G C 1.380 176.449 174.900 0.282 0.000 1.162 194 G CA 0.335 45.596 45.100 0.267 0.000 0.777 194 G HN 0.298 nan 8.290 nan 0.000 0.539 195 F N 1.534 121.637 119.950 0.256 0.000 2.161 195 F HA -0.129 4.400 4.527 0.004 0.000 0.300 195 F C 3.102 178.943 175.800 0.068 0.000 1.089 195 F CA 0.441 58.535 58.000 0.157 0.000 1.282 195 F CB 0.166 39.263 39.000 0.162 0.000 1.010 195 F HN 0.284 nan 8.300 nan 0.000 0.485 196 A N -0.057 122.918 122.820 0.258 0.000 2.024 196 A HA -0.207 4.115 4.320 0.004 0.000 0.220 196 A C 1.678 179.306 177.584 0.073 0.000 1.164 196 A CA 1.747 53.858 52.037 0.123 0.000 0.643 196 A CB -0.532 18.530 19.000 0.103 0.000 0.806 196 A HN 0.388 nan 8.150 nan 0.000 0.451 197 N N -1.456 117.291 118.700 0.078 0.000 2.356 197 N HA 0.017 4.760 4.740 0.004 0.000 0.178 197 N C 1.709 177.221 175.510 0.004 0.000 1.075 197 N CA 0.436 53.502 53.050 0.027 0.000 0.889 197 N CB -0.024 38.470 38.487 0.013 0.000 0.999 197 N HN 0.593 nan 8.380 nan 0.000 0.464 198 R N 0.113 120.636 120.500 0.038 0.000 2.051 198 R HA 0.008 4.351 4.340 0.004 0.000 0.225 198 R C 0.815 177.097 176.300 -0.029 0.000 1.155 198 R CA 1.675 57.782 56.100 0.012 0.000 0.945 198 R CB 0.083 30.453 30.300 0.116 0.000 0.840 198 R HN 0.390 nan 8.270 nan 0.000 0.432 210 S N 1.871 117.530 115.700 -0.069 0.000 2.423 210 S HA 0.037 4.509 4.470 0.004 0.000 0.231 210 S C 1.558 176.119 174.600 -0.065 0.000 1.014 210 S CA 0.632 58.797 58.200 -0.058 0.000 0.965 210 S CB -0.184 62.988 63.200 -0.046 0.000 0.785 210 S HN 0.236 nan 8.310 nan 0.000 0.495 211 R N 1.683 122.165 120.500 -0.029 0.000 2.362 211 R HA 0.311 4.653 4.340 0.004 0.000 0.227 211 R C 0.590 176.881 176.300 -0.016 0.000 0.905 211 R CA 0.421 56.528 56.100 0.011 0.000 1.067 211 R CB 0.034 30.439 30.300 0.176 0.000 1.078 211 R HN 0.672 nan 8.270 nan 0.000 0.516 212 S N 0.145 115.816 115.700 -0.047 0.000 2.638 212 S HA 0.467 4.939 4.470 0.004 0.000 0.298 212 S C -0.249 174.216 174.600 -0.227 0.000 1.111 212 S CA -0.733 57.437 58.200 -0.051 0.000 1.027 212 S CB 1.829 65.049 63.200 0.034 0.000 1.064 212 S HN 0.149 nan 8.310 nan 0.000 0.525 213 H N 0.857 119.987 119.070 0.101 0.000 2.492 213 H HA 0.654 5.212 4.556 0.004 0.000 0.345 213 H C -0.310 175.069 175.328 0.086 0.000 1.136 213 H CA -0.579 55.520 56.048 0.085 0.000 1.202 213 H CB 1.827 31.631 29.762 0.071 0.000 1.524 213 H HN 0.847 nan 8.280 nan 0.000 0.506 214 S N 2.554 118.392 115.700 0.229 0.000 2.526 214 S HA 0.699 5.171 4.470 0.004 0.000 0.293 214 S C -0.518 174.233 174.600 0.252 0.000 1.092 214 S CA -0.864 57.455 58.200 0.199 0.000 0.980 214 S CB 1.353 64.679 63.200 0.211 0.000 1.048 214 S HN 0.511 nan 8.310 nan 0.000 0.483 215 I N 2.615 123.344 120.570 0.266 0.000 2.500 215 I HA 0.380 4.552 4.170 0.004 0.000 0.286 215 I C -1.409 174.920 176.117 0.354 0.000 1.063 215 I CA -0.500 60.959 61.300 0.264 0.000 1.062 215 I CB 1.684 39.778 38.000 0.158 0.000 1.223 215 I HN 0.721 nan 8.210 nan 0.000 0.435 216 F N 7.224 127.290 119.950 0.192 0.000 2.410 216 F HA 0.611 5.141 4.527 0.005 0.000 0.349 216 F C -0.306 175.537 175.800 0.072 0.000 1.117 216 F CA -0.414 57.619 58.000 0.055 0.000 1.104 216 F CB 1.026 39.858 39.000 -0.279 0.000 1.122 216 F HN 0.318 nan 8.300 nan 0.000 0.483 217 M N 6.447 126.064 119.600 0.029 0.000 2.294 217 M HA 0.533 5.015 4.480 0.004 0.000 0.335 217 M C -1.336 175.072 176.300 0.181 0.000 1.079 217 M CA -0.887 54.488 55.300 0.125 0.000 0.982 217 M CB 2.013 34.638 32.600 0.041 0.000 1.651 217 M HN 0.216 nan 8.290 nan 0.000 0.437 218 V N 2.829 122.873 119.914 0.217 0.000 2.483 218 V HA 0.498 4.620 4.120 0.004 0.000 0.297 218 V C -0.458 175.700 176.094 0.107 0.000 1.027 218 V CA -0.744 61.666 62.300 0.184 0.000 0.855 218 V CB 1.764 33.711 31.823 0.206 0.000 0.995 218 V HN 0.817 nan 8.190 nan 0.000 0.424 219 R N 5.179 125.725 120.500 0.076 0.000 2.255 219 R HA 0.668 5.010 4.340 0.004 0.000 0.326 219 R C -1.257 175.074 176.300 0.052 0.000 0.986 219 R CA -0.483 55.652 56.100 0.057 0.000 0.847 219 R CB 0.882 31.207 30.300 0.040 0.000 1.111 219 R HN 0.726 nan 8.270 nan 0.000 0.452 220 I N 4.402 125.007 120.570 0.058 0.000 2.382 220 I HA 0.255 4.427 4.170 0.004 0.000 0.285 220 I C -0.299 175.875 176.117 0.095 0.000 1.007 220 I CA -0.505 60.842 61.300 0.079 0.000 1.142 220 I CB 1.810 39.856 38.000 0.076 0.000 1.289 220 I HN 0.509 nan 8.210 nan 0.000 0.453 221 E N 4.980 125.235 120.200 0.092 0.000 2.179 221 E HA 0.463 4.815 4.350 0.004 0.000 0.275 221 E C -1.357 175.234 176.600 -0.016 0.000 0.945 221 E CA -0.628 55.790 56.400 0.030 0.000 0.792 221 E CB 2.878 32.580 29.700 0.003 0.000 1.125 221 E HN 0.521 nan 8.360 nan 0.000 0.397 222 C N 2.412 121.626 119.300 -0.144 0.000 2.431 222 C HA 0.458 4.920 4.460 0.004 0.000 0.321 222 C C -0.282 174.518 174.990 -0.317 0.000 1.202 222 C CA -0.422 58.334 59.018 -0.438 0.000 1.398 222 C CB 0.773 28.147 27.740 -0.611 0.000 2.047 222 C HN 0.683 nan 8.230 nan 0.000 0.465 223 S N 4.355 119.860 115.700 -0.325 0.000 2.420 223 S HA 0.475 4.948 4.470 0.004 0.000 0.313 223 S C -0.664 173.803 174.600 -0.221 0.000 1.079 223 S CA -0.159 57.919 58.200 -0.204 0.000 1.104 223 S CB 0.360 63.474 63.200 -0.142 0.000 0.969 223 S HN 0.882 nan 8.310 nan 0.000 0.471 224 E N 4.365 124.462 120.200 -0.172 0.000 2.210 224 E HA 0.611 4.964 4.350 0.004 0.000 0.266 224 E C -1.109 175.438 176.600 -0.087 0.000 0.883 224 E CA -0.806 55.511 56.400 -0.139 0.000 0.761 224 E CB 1.525 31.144 29.700 -0.135 0.000 1.156 224 E HN 0.478 nan 8.360 nan 0.000 0.412 225 V N 2.984 122.858 119.914 -0.067 0.000 3.093 225 V HA 0.929 5.051 4.120 0.004 0.000 0.320 225 V C 0.700 176.773 176.094 -0.034 0.000 1.093 225 V CA 0.086 62.358 62.300 -0.046 0.000 1.016 225 V CB 1.280 33.080 31.823 -0.039 0.000 1.096 225 V HN 0.842 nan 8.190 nan 0.000 0.452 231 V N 2.923 122.800 119.914 -0.062 0.000 2.482 231 V HA 0.495 4.617 4.120 0.004 0.000 0.295 231 V C -0.365 175.679 176.094 -0.083 0.000 1.026 231 V CA -0.549 61.712 62.300 -0.065 0.000 0.856 231 V CB 1.570 33.355 31.823 -0.063 0.000 1.001 231 V HN 0.165 nan 8.190 nan 0.000 0.424 232 I N 5.290 125.815 120.570 -0.076 0.000 2.377 232 I HA 0.583 4.755 4.170 0.004 0.000 0.293 232 I C 0.134 176.202 176.117 -0.081 0.000 0.987 232 I CA -0.498 60.751 61.300 -0.085 0.000 1.185 232 I CB 1.429 39.387 38.000 -0.070 0.000 1.341 232 I HN 0.483 nan 8.210 nan 0.000 0.455 233 R N 4.974 125.420 120.500 -0.091 0.000 2.740 233 R HA 0.803 5.145 4.340 0.004 0.000 0.282 233 R C -1.488 174.780 176.300 -0.053 0.000 0.969 233 R CA -0.935 55.118 56.100 -0.079 0.000 0.918 233 R CB 2.855 33.100 30.300 -0.092 0.000 1.175 233 R HN 0.297 nan 8.270 nan 0.000 0.464 234 V N 0.892 120.784 119.914 -0.038 0.000 2.577 234 V HA 0.622 4.744 4.120 0.004 0.000 0.303 234 V C -0.082 176.019 176.094 0.011 0.000 1.042 234 V CA -0.825 61.470 62.300 -0.008 0.000 0.872 234 V CB 2.101 33.917 31.823 -0.011 0.000 0.998 234 V HN 0.973 nan 8.190 nan 0.000 0.423 235 G N 3.045 111.870 108.800 0.042 0.000 2.566 235 G HA2 0.677 4.639 3.960 0.004 0.000 0.311 235 G HA3 0.677 4.639 3.960 0.004 0.000 0.311 235 G C -1.084 173.860 174.900 0.073 0.000 1.322 235 G CA -0.731 44.411 45.100 0.070 0.000 0.969 235 G HN 0.594 nan 8.290 nan 0.000 0.490 236 K N 1.373 121.820 120.400 0.078 0.000 2.265 236 K HA 0.398 4.720 4.320 0.004 0.000 0.267 236 K C -1.090 175.565 176.600 0.092 0.000 0.994 236 K CA -0.748 55.585 56.287 0.076 0.000 0.860 236 K CB 2.399 34.937 32.500 0.063 0.000 1.099 236 K HN 0.315 nan 8.250 nan 0.000 0.448 237 L N 3.311 124.595 121.223 0.102 0.000 2.282 237 L HA 0.335 4.678 4.340 0.004 0.000 0.288 237 L C -1.145 175.801 176.870 0.126 0.000 1.033 237 L CA -0.020 54.887 54.840 0.112 0.000 0.807 237 L CB 0.901 43.032 42.059 0.119 0.000 1.209 237 L HN 0.530 nan 8.230 nan 0.000 0.423 238 N N 5.400 124.168 118.700 0.114 0.000 2.446 238 N HA 0.525 5.267 4.740 0.004 0.000 0.265 238 N C -1.400 174.183 175.510 0.121 0.000 0.975 238 N CA -0.503 52.621 53.050 0.123 0.000 0.928 238 N CB 1.334 39.883 38.487 0.104 0.000 1.160 238 N HN 0.517 nan 8.380 nan 0.000 0.495 239 L N 3.201 124.507 121.223 0.137 0.000 2.301 239 L HA 0.468 4.810 4.340 0.004 0.000 0.278 239 L C -0.741 176.207 176.870 0.130 0.000 1.022 239 L CA -0.831 54.056 54.840 0.079 0.000 0.854 239 L CB 1.102 43.167 42.059 0.011 0.000 1.226 239 L HN 0.202 nan 8.230 nan 0.000 0.429 240 V N 1.402 121.404 119.914 0.147 0.000 2.427 240 V HA 0.352 4.474 4.120 0.004 0.000 0.286 240 V C -0.438 175.777 176.094 0.201 0.000 1.034 240 V CA -0.480 61.936 62.300 0.194 0.000 0.893 240 V CB 1.950 33.905 31.823 0.220 0.000 0.982 240 V HN 0.561 nan 8.190 nan 0.000 0.452 241 D N 4.521 125.045 120.400 0.207 0.000 2.446 241 D HA 0.401 5.044 4.640 0.004 0.000 0.251 241 D C -0.288 176.140 176.300 0.212 0.000 1.137 241 D CA -0.289 53.825 54.000 0.190 0.000 0.890 241 D CB 0.892 41.803 40.800 0.185 0.000 1.071 241 D HN 0.375 nan 8.370 nan 0.000 0.528 242 L N 1.482 122.847 121.223 0.236 0.000 2.472 242 L HA 0.477 4.819 4.340 0.004 0.000 0.260 242 L C 1.271 178.197 176.870 0.092 0.000 1.209 242 L CA -0.837 54.180 54.840 0.295 0.000 0.817 242 L CB 0.536 42.778 42.059 0.305 0.000 1.106 242 L HN 0.354 nan 8.230 nan 0.000 0.479 243 A N 0.738 123.521 122.820 -0.061 0.000 2.406 243 A HA 0.439 4.762 4.320 0.004 0.000 0.243 243 A C 0.574 178.064 177.584 -0.158 0.000 1.082 243 A CA 0.108 51.988 52.037 -0.262 0.000 0.786 243 A CB -0.030 18.638 19.000 -0.553 0.000 1.029 243 A HN 0.803 nan 8.150 nan 0.000 0.495 244 G N -0.148 108.563 108.800 -0.148 0.000 2.414 244 G HA2 0.336 4.299 3.960 0.004 0.000 0.236 244 G HA3 0.336 4.299 3.960 0.004 0.000 0.236 244 G C 0.980 175.751 174.900 -0.215 0.000 1.293 244 G CA 0.383 45.382 45.100 -0.168 0.000 0.869 244 G HN 1.428 nan 8.290 nan 0.000 0.556 245 S N 0.537 116.038 115.700 -0.332 0.000 2.548 245 S HA 0.030 4.502 4.470 0.004 0.000 0.215 245 S C 0.980 175.481 174.600 -0.166 0.000 0.976 245 S CA 0.236 58.224 58.200 -0.353 0.000 0.908 245 S CB -0.130 62.623 63.200 -0.745 0.000 0.781 245 S HN 0.816 nan 8.310 nan 0.000 0.519 246 E N 2.215 122.341 120.200 -0.123 0.000 2.459 246 E HA 0.001 4.354 4.350 0.004 0.000 0.264 246 E C 0.494 177.077 176.600 -0.029 0.000 1.055 246 E CA 0.211 56.575 56.400 -0.060 0.000 0.957 246 E CB 0.265 29.937 29.700 -0.047 0.000 0.952 246 E HN 0.442 nan 8.360 nan 0.000 0.448 247 R N 0.034 120.530 120.500 -0.006 0.000 1.252 247 R HA -0.352 3.990 4.340 0.004 0.000 0.031 247 R C 1.082 177.393 176.300 0.019 0.000 0.958 247 R CA 3.092 59.198 56.100 0.009 0.000 1.965 247 R CB -2.068 28.235 30.300 0.005 0.000 0.201 247 R HN 0.997 nan 8.270 nan 0.000 0.724 264 I N 0.892 121.394 120.570 -0.114 0.000 2.226 264 I HA -0.161 4.011 4.170 0.004 0.000 0.245 264 I C 0.759 176.840 176.117 -0.062 0.000 1.100 264 I CA 1.345 62.550 61.300 -0.158 0.000 1.374 264 I CB -1.142 36.782 38.000 -0.126 0.000 1.057 264 I HN 0.550 nan 8.210 nan 0.000 0.413 265 N N 0.326 119.016 118.700 -0.016 0.000 2.214 265 N HA 0.103 4.846 4.740 0.004 0.000 0.214 265 N C 1.812 177.351 175.510 0.048 0.000 1.132 265 N CA -0.030 53.038 53.050 0.030 0.000 0.856 265 N CB 0.772 39.274 38.487 0.024 0.000 1.020 265 N HN 0.311 nan 8.380 nan 0.000 0.509 266 L N 0.413 121.652 121.223 0.027 0.000 2.013 266 L HA -0.192 4.151 4.340 0.004 0.000 0.212 266 L C 1.912 178.805 176.870 0.038 0.000 1.073 266 L CA 1.250 56.105 54.840 0.025 0.000 0.753 266 L CB -0.120 41.942 42.059 0.005 0.000 0.890 266 L HN 0.069 nan 8.230 nan 0.000 0.432 267 S N -0.367 115.365 115.700 0.052 0.000 2.382 267 S HA -0.171 4.301 4.470 0.004 0.000 0.228 267 S C 1.686 176.302 174.600 0.026 0.000 1.027 267 S CA 1.183 59.389 58.200 0.010 0.000 0.991 267 S CB -0.212 62.955 63.200 -0.055 0.000 0.823 267 S HN 0.294 nan 8.310 nan 0.000 0.469 268 L N 1.239 122.539 121.223 0.128 0.000 2.056 268 L HA 0.023 4.365 4.340 0.004 0.000 0.207 268 L C 2.477 179.423 176.870 0.127 0.000 1.078 268 L CA 1.666 56.599 54.840 0.155 0.000 0.749 268 L CB -1.016 41.148 42.059 0.174 0.000 0.901 268 L HN 0.265 nan 8.230 nan 0.000 0.433 269 S N -1.016 114.742 115.700 0.096 0.000 2.368 269 S HA -0.159 4.313 4.470 0.004 0.000 0.225 269 S C 2.145 176.789 174.600 0.074 0.000 1.030 269 S CA 1.181 59.434 58.200 0.087 0.000 0.999 269 S CB -0.348 62.888 63.200 0.060 0.000 0.844 269 S HN 0.572 nan 8.310 nan 0.000 0.459 270 A N 1.229 124.077 122.820 0.048 0.000 1.933 270 A HA 0.026 4.348 4.320 0.004 0.000 0.218 270 A C 2.122 179.719 177.584 0.022 0.000 1.175 270 A CA 1.548 53.599 52.037 0.024 0.000 0.628 270 A CB -0.815 18.191 19.000 0.010 0.000 0.814 270 A HN 0.573 nan 8.150 nan 0.000 0.444 271 L N 0.169 121.418 121.223 0.044 0.000 2.046 271 L HA -0.038 4.304 4.340 0.004 0.000 0.208 271 L C 2.351 179.279 176.870 0.097 0.000 1.077 271 L CA 2.388 57.258 54.840 0.051 0.000 0.747 271 L CB -1.042 41.060 42.059 0.072 0.000 0.896 271 L HN 0.282 nan 8.230 nan 0.000 0.432 272 G N -0.607 108.303 108.800 0.184 0.000 2.422 272 G HA2 -0.265 3.698 3.960 0.004 0.000 0.218 272 G HA3 -0.265 3.698 3.960 0.004 0.000 0.218 272 G C 1.568 176.484 174.900 0.028 0.000 1.146 272 G CA 0.896 46.106 45.100 0.183 0.000 0.769 272 G HN 0.409 nan 8.290 nan 0.000 0.547 273 L N 0.769 122.005 121.223 0.022 0.000 2.056 273 L HA 0.035 4.377 4.340 0.004 0.000 0.207 273 L C 2.908 179.732 176.870 -0.077 0.000 1.078 273 L CA 1.324 56.151 54.840 -0.022 0.000 0.749 273 L CB -0.497 41.554 42.059 -0.014 0.000 0.901 273 L HN 0.072 nan 8.230 nan 0.000 0.433 274 V N -0.146 119.711 119.914 -0.094 0.000 2.343 274 V HA -0.320 3.803 4.120 0.004 0.000 0.247 274 V C 2.500 178.508 176.094 -0.143 0.000 1.051 274 V CA 2.222 64.419 62.300 -0.170 0.000 1.036 274 V CB -0.458 31.274 31.823 -0.151 0.000 0.654 274 V HN 0.424 nan 8.190 nan 0.000 0.451 275 I N -0.269 120.236 120.570 -0.109 0.000 2.226 275 I HA -0.213 3.959 4.170 0.004 0.000 0.245 275 I C 2.559 178.601 176.117 -0.126 0.000 1.100 275 I CA 1.574 62.799 61.300 -0.124 0.000 1.374 275 I CB -0.370 37.506 38.000 -0.205 0.000 1.057 275 I HN 0.268 nan 8.210 nan 0.000 0.413 276 S N 0.684 116.312 115.700 -0.120 0.000 2.356 276 S HA -0.232 4.240 4.470 0.004 0.000 0.223 276 S C 2.480 177.032 174.600 -0.080 0.000 1.032 276 S CA 1.922 60.066 58.200 -0.092 0.000 1.005 276 S CB -0.529 62.632 63.200 -0.065 0.000 0.867 276 S HN 0.537 nan 8.310 nan 0.000 0.449 277 K N 1.403 121.746 120.400 -0.096 0.000 2.057 277 K HA 0.075 4.398 4.320 0.004 0.000 0.207 277 K C 2.009 178.550 176.600 -0.098 0.000 1.049 277 K CA 1.453 57.679 56.287 -0.101 0.000 0.931 277 K CB -1.323 31.087 32.500 -0.149 0.000 0.714 277 K HN 0.405 nan 8.250 nan 0.000 0.440 278 L N 0.295 121.453 121.223 -0.109 0.000 2.017 278 L HA -0.150 4.192 4.340 0.004 0.000 0.208 278 L C 2.612 179.452 176.870 -0.049 0.000 1.073 278 L CA 1.027 55.821 54.840 -0.077 0.000 0.745 278 L CB -0.378 41.645 42.059 -0.061 0.000 0.894 278 L HN 0.212 nan 8.230 nan 0.000 0.432 279 V N -0.417 119.466 119.914 -0.053 0.000 2.515 279 V HA -0.244 3.878 4.120 0.004 0.000 0.250 279 V C 2.039 178.113 176.094 -0.034 0.000 1.058 279 V CA 1.608 63.883 62.300 -0.041 0.000 1.064 279 V CB -0.475 31.318 31.823 -0.050 0.000 0.675 279 V HN 0.445 nan 8.190 nan 0.000 0.461 280 E N -0.118 120.058 120.200 -0.039 0.000 2.481 280 E HA 0.193 4.545 4.350 0.004 0.000 0.195 280 E C 1.539 178.124 176.600 -0.024 0.000 1.047 280 E CA 0.473 56.856 56.400 -0.029 0.000 0.867 280 E CB 0.078 29.761 29.700 -0.030 0.000 0.858 280 E HN 0.631 nan 8.360 nan 0.000 0.513 281 G N 1.370 110.154 108.800 -0.028 0.000 2.221 281 G HA2 -0.320 3.642 3.960 0.004 0.000 0.265 281 G HA3 -0.320 3.642 3.960 0.004 0.000 0.265 281 G C 0.287 175.176 174.900 -0.019 0.000 1.041 281 G CA 0.068 45.156 45.100 -0.020 0.000 0.807 281 G HN 0.446 nan 8.290 nan 0.000 0.502 282 A N -0.333 122.469 122.820 -0.031 0.000 2.483 282 A HA 0.643 4.965 4.320 0.004 0.000 0.238 282 A C 1.884 179.462 177.584 -0.010 0.000 1.070 282 A CA 1.348 53.372 52.037 -0.022 0.000 0.770 282 A CB 0.195 19.173 19.000 -0.037 0.000 1.008 282 A HN 1.714 nan 8.150 nan 0.000 0.497 283 T N -0.580 113.985 114.554 0.018 0.000 2.821 283 T HA -0.129 4.223 4.350 0.004 0.000 0.267 283 T C 0.749 175.494 174.700 0.075 0.000 1.046 283 T CA 1.781 63.905 62.100 0.040 0.000 1.139 283 T CB -0.363 68.533 68.868 0.046 0.000 0.871 283 T HN 0.753 nan 8.240 nan 0.000 0.454 284 H N 0.526 119.575 119.070 -0.036 0.000 2.505 284 H HA 0.439 4.998 4.556 0.004 0.000 0.338 284 H C -1.156 174.111 175.328 -0.101 0.000 1.057 284 H CA -1.148 54.872 56.048 -0.047 0.000 1.202 284 H CB 0.918 30.660 29.762 -0.033 0.000 1.466 284 H HN 0.098 nan 8.280 nan 0.000 0.499 285 I N 8.189 128.359 120.570 -0.666 0.000 2.304 285 I HA 0.143 4.315 4.170 0.004 0.000 0.291 285 I C -1.895 173.610 176.117 -1.019 0.000 1.018 285 I CA -2.874 57.970 61.300 -0.760 0.000 1.260 285 I CB 1.167 38.664 38.000 -0.838 0.000 1.390 285 I HN 0.521 nan 8.210 nan 0.000 0.475 286 P HA -0.015 nan 4.420 nan 0.000 0.262 286 P C 0.528 177.705 177.300 -0.205 0.000 1.647 286 P CA 0.074 62.963 63.100 -0.351 0.000 0.865 286 P CB -0.258 31.370 31.700 -0.120 0.000 1.834 287 Y N 1.701 121.924 120.300 -0.129 0.000 2.207 287 Y HA -0.215 4.337 4.550 0.004 0.000 0.287 287 Y C 2.657 178.535 175.900 -0.036 0.000 1.156 287 Y CA 1.586 59.643 58.100 -0.072 0.000 1.182 287 Y CB -1.021 37.400 38.460 -0.066 0.000 0.979 287 Y HN 0.218 nan 8.280 nan 0.000 0.521 288 R N 0.038 120.628 120.500 0.150 0.000 2.293 288 R HA -0.125 4.217 4.340 0.004 0.000 0.219 288 R C 0.757 177.095 176.300 0.064 0.000 1.091 288 R CA 1.537 57.698 56.100 0.101 0.000 1.004 288 R CB -0.562 29.806 30.300 0.113 0.000 0.865 288 R HN 0.192 nan 8.270 nan 0.000 0.469 289 D N 1.214 121.646 120.400 0.053 0.000 2.263 289 D HA -0.067 4.575 4.640 0.004 0.000 0.208 289 D C 0.524 176.837 176.300 0.021 0.000 0.971 289 D CA 1.416 55.436 54.000 0.033 0.000 0.867 289 D CB 0.204 41.017 40.800 0.022 0.000 0.929 289 D HN 0.463 nan 8.370 nan 0.000 0.492 290 S N -2.115 113.597 115.700 0.020 0.000 2.596 290 S HA 0.364 4.836 4.470 0.004 0.000 0.270 290 S C 0.393 174.991 174.600 -0.004 0.000 1.155 290 S CA -0.950 57.252 58.200 0.004 0.000 0.827 290 S CB 2.063 65.260 63.200 -0.006 0.000 1.130 290 S HN -0.201 nan 8.310 nan 0.000 0.467 291 K N -0.276 120.114 120.400 -0.016 0.000 2.148 291 K HA 0.016 4.339 4.320 0.004 0.000 0.204 291 K C 1.780 178.356 176.600 -0.040 0.000 1.050 291 K CA 1.151 57.424 56.287 -0.023 0.000 0.942 291 K CB -0.445 32.044 32.500 -0.018 0.000 0.724 291 K HN 0.485 nan 8.250 nan 0.000 0.446 292 L N 1.404 122.583 121.223 -0.073 0.000 2.017 292 L HA -0.167 4.176 4.340 0.004 0.000 0.208 292 L C 2.285 179.106 176.870 -0.082 0.000 1.073 292 L CA 2.128 56.891 54.840 -0.128 0.000 0.745 292 L CB -0.894 40.999 42.059 -0.277 0.000 0.894 292 L HN 0.254 nan 8.230 nan 0.000 0.432 293 T N -3.539 110.993 114.554 -0.037 0.000 2.995 293 T HA -0.109 4.244 4.350 0.004 0.000 0.269 293 T C 1.996 176.734 174.700 0.063 0.000 1.091 293 T CA 0.897 63.019 62.100 0.037 0.000 1.128 293 T CB -0.392 68.525 68.868 0.081 0.000 0.891 293 T HN 0.360 nan 8.240 nan 0.000 0.492 294 R N 0.437 120.948 120.500 0.018 0.000 2.062 294 R HA 0.271 4.613 4.340 0.004 0.000 0.226 294 R C 2.511 178.776 176.300 -0.059 0.000 1.125 294 R CA 0.834 56.924 56.100 -0.017 0.000 0.966 294 R CB -0.531 29.762 30.300 -0.011 0.000 0.861 294 R HN 0.340 nan 8.270 nan 0.000 0.433 295 L N 0.724 121.921 121.223 -0.043 0.000 2.079 295 L HA -0.157 4.185 4.340 0.004 0.000 0.210 295 L C 1.674 178.517 176.870 -0.045 0.000 1.081 295 L CA 1.198 56.017 54.840 -0.036 0.000 0.752 295 L CB -0.111 41.933 42.059 -0.024 0.000 0.896 295 L HN 0.197 nan 8.230 nan 0.000 0.433 296 L N -0.244 120.944 121.223 -0.058 0.000 2.791 296 L HA 0.054 4.396 4.340 0.004 0.000 0.239 296 L C 2.094 178.911 176.870 -0.090 0.000 1.203 296 L CA -0.185 54.619 54.840 -0.061 0.000 1.002 296 L CB -0.151 41.860 42.059 -0.080 0.000 1.295 296 L HN 0.354 nan 8.230 nan 0.000 0.504 297 Q N -0.629 119.055 119.800 -0.193 0.000 2.135 297 Q HA -0.255 4.087 4.340 0.004 0.000 0.204 297 Q C 0.944 176.707 176.000 -0.395 0.000 0.981 297 Q CA 1.852 57.337 55.803 -0.529 0.000 0.856 297 Q CB -0.165 28.044 28.738 -0.882 0.000 0.902 297 Q HN 0.321 nan 8.270 nan 0.000 0.425 298 D N 1.057 121.331 120.400 -0.209 0.000 2.183 298 D HA -0.087 4.556 4.640 0.004 0.000 0.203 298 D C 2.132 178.418 176.300 -0.024 0.000 0.969 298 D CA 1.526 55.464 54.000 -0.103 0.000 0.842 298 D CB -0.005 40.765 40.800 -0.051 0.000 0.957 298 D HN 0.471 nan 8.370 nan 0.000 0.484 299 S N -0.565 115.132 115.700 -0.005 0.000 2.481 299 S HA -0.024 4.448 4.470 0.004 0.000 0.231 299 S C 1.065 175.709 174.600 0.073 0.000 0.996 299 S CA 0.130 58.359 58.200 0.049 0.000 0.942 299 S CB -0.182 63.056 63.200 0.064 0.000 0.768 299 S HN 0.143 nan 8.310 nan 0.000 0.520 300 L N 2.023 123.289 121.223 0.073 0.000 2.417 300 L HA 0.590 4.932 4.340 0.004 0.000 0.258 300 L C 1.195 178.171 176.870 0.176 0.000 1.088 300 L CA -0.090 54.828 54.840 0.131 0.000 0.975 300 L CB 0.388 42.552 42.059 0.175 0.000 1.341 300 L HN 0.417 nan 8.230 nan 0.000 0.431 301 G N 1.257 110.126 108.800 0.114 0.000 2.159 301 G HA2 -0.212 3.751 3.960 0.004 0.000 0.256 301 G HA3 -0.212 3.751 3.960 0.004 0.000 0.256 301 G C 0.382 175.338 174.900 0.094 0.000 0.977 301 G CA -0.019 45.145 45.100 0.106 0.000 0.652 301 G HN 0.777 nan 8.290 nan 0.000 0.531 302 G N -0.865 107.974 108.800 0.065 0.000 3.008 302 G HA2 0.500 4.462 3.960 0.004 0.000 0.181 302 G HA3 0.500 4.462 3.960 0.004 0.000 0.181 302 G C 0.076 174.998 174.900 0.036 0.000 1.309 302 G CA 0.004 45.122 45.100 0.031 0.000 1.009 302 G HN 0.511 nan 8.290 nan 0.000 0.584 303 N N 0.321 119.040 118.700 0.030 0.000 2.819 303 N HA 0.276 5.019 4.740 0.004 0.000 0.284 303 N C -0.542 175.014 175.510 0.078 0.000 1.196 303 N CA 0.112 53.199 53.050 0.060 0.000 1.114 303 N CB -0.084 38.434 38.487 0.051 0.000 1.437 303 N HN 0.337 nan 8.380 nan 0.000 0.518 304 S N 1.536 117.281 115.700 0.074 0.000 2.586 304 S HA 0.219 4.692 4.470 0.004 0.000 0.277 304 S C -1.704 172.909 174.600 0.023 0.000 1.131 304 S CA -0.875 57.367 58.200 0.071 0.000 0.848 304 S CB 1.048 64.286 63.200 0.063 0.000 1.091 304 S HN 0.324 nan 8.310 nan 0.000 0.453 305 K N 2.048 122.441 120.400 -0.012 0.000 2.183 305 K HA 0.625 4.947 4.320 0.004 0.000 0.274 305 K C -0.909 175.695 176.600 0.006 0.000 1.009 305 K CA -0.499 55.748 56.287 -0.068 0.000 0.888 305 K CB 1.711 34.102 32.500 -0.181 0.000 1.078 305 K HN 0.588 nan 8.250 nan 0.000 0.459 306 T N 2.700 117.270 114.554 0.027 0.000 2.893 306 T HA 0.476 4.829 4.350 0.004 0.000 0.293 306 T C -1.237 173.495 174.700 0.053 0.000 1.027 306 T CA -0.726 61.425 62.100 0.086 0.000 0.988 306 T CB 1.309 70.274 68.868 0.162 0.000 1.043 306 T HN 0.427 nan 8.240 nan 0.000 0.461 307 L N 3.233 124.477 121.223 0.035 0.000 2.410 307 L HA 0.752 5.094 4.340 0.004 0.000 0.270 307 L C -1.068 175.643 176.870 -0.265 0.000 0.983 307 L CA -0.863 53.947 54.840 -0.049 0.000 0.822 307 L CB 1.860 43.928 42.059 0.015 0.000 1.285 307 L HN 0.735 nan 8.230 nan 0.000 0.409 308 M N 5.993 125.332 119.600 -0.435 0.000 2.268 308 M HA 0.404 4.887 4.480 0.004 0.000 0.344 308 M C -1.525 174.523 176.300 -0.421 0.000 1.106 308 M CA -0.407 54.336 55.300 -0.928 0.000 1.010 308 M CB 1.378 33.443 32.600 -0.891 0.000 1.649 308 M HN 0.807 nan 8.290 nan 0.000 0.443 309 C N 5.470 124.582 119.300 -0.314 0.000 2.251 309 C HA 0.818 5.280 4.460 0.004 0.000 0.323 309 C C 0.259 175.213 174.990 -0.060 0.000 1.241 309 C CA -0.408 58.559 59.018 -0.086 0.000 1.601 309 C CB -0.388 27.410 27.740 0.096 0.000 2.251 309 C HN 0.900 nan 8.230 nan 0.000 0.488 310 A N 6.997 129.755 122.820 -0.104 0.000 2.316 310 A HA 0.449 4.772 4.320 0.004 0.000 0.311 310 A C 0.042 177.613 177.584 -0.022 0.000 1.339 310 A CA -0.168 51.847 52.037 -0.036 0.000 0.960 310 A CB 0.064 18.962 19.000 -0.170 0.000 1.152 310 A HN 0.942 nan 8.150 nan 0.000 0.547 311 N N 2.336 121.059 118.700 0.039 0.000 2.472 311 N HA 0.523 5.266 4.740 0.004 0.000 0.277 311 N C -0.378 175.138 175.510 0.012 0.000 1.081 311 N CA 0.101 53.171 53.050 0.033 0.000 0.973 311 N CB 1.593 40.112 38.487 0.055 0.000 1.105 311 N HN 0.769 nan 8.380 nan 0.000 0.470 312 I N -2.188 118.385 120.570 0.006 0.000 2.934 312 I HA 0.517 4.690 4.170 0.004 0.000 0.306 312 I C -0.116 176.006 176.117 0.007 0.000 1.110 312 I CA -0.941 60.356 61.300 -0.005 0.000 1.019 312 I CB 2.161 40.147 38.000 -0.022 0.000 1.227 312 I HN 0.211 nan 8.210 nan 0.000 0.434 313 S N 2.953 118.655 115.700 0.004 0.000 2.578 313 S HA 0.589 5.061 4.470 0.004 0.000 0.283 313 S C -1.784 172.828 174.600 0.020 0.000 1.195 313 S CA -1.561 56.644 58.200 0.009 0.000 1.050 313 S CB 1.270 64.474 63.200 0.006 0.000 1.012 313 S HN 0.696 nan 8.310 nan 0.000 0.511 314 P HA 0.214 nan 4.420 nan 0.000 0.251 314 P C 0.109 177.437 177.300 0.047 0.000 1.223 314 P CA 0.039 63.161 63.100 0.037 0.000 0.796 314 P CB -0.131 31.589 31.700 0.032 0.000 1.068 315 A N 1.205 124.049 122.820 0.040 0.000 2.511 315 A HA 0.218 4.541 4.320 0.004 0.000 0.242 315 A C 1.754 179.382 177.584 0.074 0.000 1.069 315 A CA 0.382 52.447 52.037 0.045 0.000 0.763 315 A CB 0.014 19.032 19.000 0.030 0.000 1.001 315 A HN 0.258 nan 8.150 nan 0.000 0.498 316 S N 1.871 117.615 115.700 0.073 0.000 2.400 316 S HA -0.217 4.255 4.470 0.004 0.000 0.232 316 S C 1.677 176.338 174.600 0.101 0.000 1.025 316 S CA 1.862 60.118 58.200 0.094 0.000 0.993 316 S CB -1.237 61.993 63.200 0.051 0.000 0.808 316 S HN 1.222 nan 8.310 nan 0.000 0.478 317 T N 0.049 114.644 114.554 0.069 0.000 2.929 317 T HA 0.013 4.366 4.350 0.004 0.000 0.271 317 T C 1.195 175.943 174.700 0.080 0.000 1.085 317 T CA 1.098 63.234 62.100 0.061 0.000 1.125 317 T CB -0.494 68.396 68.868 0.036 0.000 0.874 317 T HN 0.389 nan 8.240 nan 0.000 0.494 318 N N 0.063 118.816 118.700 0.088 0.000 2.251 318 N HA 0.169 4.911 4.740 0.004 0.000 0.217 318 N C 0.661 176.233 175.510 0.104 0.000 1.124 318 N CA -0.238 52.858 53.050 0.076 0.000 0.843 318 N CB -0.108 38.403 38.487 0.039 0.000 1.024 318 N HN 0.450 nan 8.380 nan 0.000 0.501 319 Y N 2.353 122.672 120.300 0.032 0.000 2.030 319 Y HA -0.329 4.222 4.550 0.003 0.000 0.272 319 Y C 1.600 177.531 175.900 0.053 0.000 1.185 319 Y CA 2.039 60.166 58.100 0.045 0.000 1.120 319 Y CB -0.009 38.478 38.460 0.044 0.000 0.955 319 Y HN 0.023 nan 8.280 nan 0.000 0.495 320 D N -0.177 120.326 120.400 0.172 0.000 2.104 320 D HA -0.168 4.474 4.640 0.004 0.000 0.194 320 D C 2.084 178.385 176.300 0.001 0.000 0.994 320 D CA 1.627 55.678 54.000 0.085 0.000 0.830 320 D CB -0.252 40.630 40.800 0.136 0.000 0.959 320 D HN 0.458 nan 8.370 nan 0.000 0.452 321 E N 0.043 120.248 120.200 0.009 0.000 2.107 321 E HA -0.062 4.290 4.350 0.004 0.000 0.191 321 E C 2.168 178.749 176.600 -0.031 0.000 0.982 321 E CA 0.678 57.075 56.400 -0.005 0.000 0.809 321 E CB -0.454 29.242 29.700 -0.006 0.000 0.756 321 E HN 0.245 nan 8.360 nan 0.000 0.459 322 T N 1.464 115.981 114.554 -0.062 0.000 2.746 322 T HA -0.119 4.234 4.350 0.004 0.000 0.267 322 T C 1.805 176.427 174.700 -0.129 0.000 1.039 322 T CA 0.962 63.009 62.100 -0.087 0.000 1.142 322 T CB -0.060 68.754 68.868 -0.091 0.000 0.866 322 T HN 0.040 nan 8.240 nan 0.000 0.444 323 M N 1.157 120.639 119.600 -0.196 0.000 2.117 323 M HA -0.044 4.438 4.480 0.004 0.000 0.262 323 M C 2.655 178.940 176.300 -0.025 0.000 1.065 323 M CA 1.180 56.392 55.300 -0.146 0.000 1.114 323 M CB -1.257 31.206 32.600 -0.228 0.000 1.361 323 M HN 0.244 nan 8.290 nan 0.000 0.408 324 S N -0.509 115.193 115.700 0.003 0.000 2.356 324 S HA -0.135 4.338 4.470 0.004 0.000 0.223 324 S C 1.869 176.537 174.600 0.113 0.000 1.032 324 S CA 2.074 60.321 58.200 0.077 0.000 1.005 324 S CB -0.187 63.058 63.200 0.075 0.000 0.867 324 S HN 0.521 nan 8.310 nan 0.000 0.449 325 T N 2.827 117.428 114.554 0.079 0.000 2.720 325 T HA -0.006 4.346 4.350 0.004 0.000 0.268 325 T C 1.732 176.448 174.700 0.027 0.000 1.037 325 T CA 1.550 63.735 62.100 0.141 0.000 1.144 325 T CB -0.400 68.525 68.868 0.095 0.000 0.864 325 T HN 0.324 nan 8.240 nan 0.000 0.444 326 L N 0.192 121.326 121.223 -0.148 0.000 2.056 326 L HA -0.033 4.310 4.340 0.004 0.000 0.207 326 L C 2.871 179.574 176.870 -0.279 0.000 1.078 326 L CA 1.303 55.896 54.840 -0.412 0.000 0.749 326 L CB -0.460 41.028 42.059 -0.952 0.000 0.901 326 L HN 0.144 nan 8.230 nan 0.000 0.433 327 R N -1.180 119.287 120.500 -0.055 0.000 2.092 327 R HA -0.192 4.150 4.340 0.004 0.000 0.231 327 R C 2.264 178.660 176.300 0.161 0.000 1.119 327 R CA 1.449 57.662 56.100 0.189 0.000 0.970 327 R CB -0.429 30.006 30.300 0.225 0.000 0.864 327 R HN 0.274 nan 8.270 nan 0.000 0.440 328 Y N 1.109 121.409 120.300 0.002 0.000 2.145 328 Y HA -0.219 4.333 4.550 0.004 0.000 0.286 328 Y C 2.355 178.206 175.900 -0.082 0.000 1.145 328 Y CA 1.575 59.639 58.100 -0.060 0.000 1.148 328 Y CB -0.196 38.178 38.460 -0.142 0.000 0.981 328 Y HN 0.050 nan 8.280 nan 0.000 0.507 329 A N -0.430 122.463 122.820 0.121 0.000 1.933 329 A HA -0.209 4.114 4.320 0.004 0.000 0.218 329 A C 1.898 179.651 177.584 0.283 0.000 1.175 329 A CA 1.922 54.009 52.037 0.082 0.000 0.628 329 A CB -0.920 17.992 19.000 -0.147 0.000 0.814 329 A HN 0.558 nan 8.150 nan 0.000 0.444 330 D N -0.635 119.975 120.400 0.350 0.000 2.144 330 D HA -0.170 4.473 4.640 0.004 0.000 0.199 330 D C 2.094 178.463 176.300 0.116 0.000 0.984 330 D CA 1.346 55.514 54.000 0.280 0.000 0.834 330 D CB -0.149 40.830 40.800 0.299 0.000 0.955 330 D HN 0.501 nan 8.370 nan 0.000 0.465 331 R N -0.229 120.296 120.500 0.042 0.000 2.075 331 R HA 0.033 4.375 4.340 0.004 0.000 0.226 331 R C 2.122 178.388 176.300 -0.057 0.000 1.114 331 R CA 1.164 57.241 56.100 -0.039 0.000 0.972 331 R CB -0.247 29.982 30.300 -0.119 0.000 0.869 331 R HN 0.116 nan 8.270 nan 0.000 0.437 332 A N 2.403 125.174 122.820 -0.081 0.000 1.978 332 A HA -0.211 4.111 4.320 0.004 0.000 0.220 332 A C 1.930 179.532 177.584 0.031 0.000 1.170 332 A CA 1.809 53.822 52.037 -0.039 0.000 0.636 332 A CB -0.477 18.518 19.000 -0.008 0.000 0.810 332 A HN 0.588 nan 8.150 nan 0.000 0.448 333 K N -0.914 119.526 120.400 0.066 0.000 2.442 333 K HA -0.091 4.231 4.320 0.004 0.000 0.198 333 K C 1.184 177.805 176.600 0.034 0.000 1.042 333 K CA 1.151 57.481 56.287 0.072 0.000 0.958 333 K CB -0.058 32.514 32.500 0.120 0.000 0.766 333 K HN 0.346 nan 8.250 nan 0.000 0.474 334 Q N 0.848 120.657 119.800 0.015 0.000 2.451 334 Q HA 0.160 4.502 4.340 0.004 0.000 0.206 334 Q C 0.566 176.567 176.000 0.002 0.000 0.947 334 Q CA 0.352 56.156 55.803 0.001 0.000 0.937 334 Q CB 0.007 28.738 28.738 -0.010 0.000 1.025 334 Q HN 0.438 nan 8.270 nan 0.000 0.511 335 I N 1.795 122.371 120.570 0.010 0.000 2.556 335 I HA -0.013 4.159 4.170 0.004 0.000 0.284 335 I C 0.522 176.652 176.117 0.022 0.000 1.114 335 I CA 0.177 61.486 61.300 0.015 0.000 1.418 335 I CB 0.404 38.422 38.000 0.030 0.000 1.394 335 I HN -0.217 nan 8.210 nan 0.000 0.552 336 K N 6.447 126.858 120.400 0.020 0.000 2.274 336 K HA 0.393 4.715 4.320 0.004 0.000 0.262 336 K C -0.677 175.940 176.600 0.029 0.000 0.961 336 K CA -0.513 55.786 56.287 0.019 0.000 0.833 336 K CB 0.996 33.504 32.500 0.013 0.000 1.102 336 K HN 0.589 nan 8.250 nan 0.000 0.436 337 N N 2.383 121.099 118.700 0.026 0.000 2.502 337 N HA 0.293 5.036 4.740 0.004 0.000 0.280 337 N C -0.952 174.576 175.510 0.030 0.000 1.223 337 N CA -0.758 52.312 53.050 0.033 0.000 0.966 337 N CB 1.106 39.611 38.487 0.030 0.000 1.203 337 N HN 0.315 nan 8.380 nan 0.000 0.565 338 K N 1.525 121.949 120.400 0.041 0.000 2.954 338 K HA 0.277 4.600 4.320 0.004 0.000 0.171 338 K C -2.599 174.045 176.600 0.075 0.000 1.079 338 K CA -1.236 55.081 56.287 0.050 0.000 0.908 338 K CB 1.380 33.909 32.500 0.048 0.000 1.142 338 K HN 0.386 nan 8.250 nan 0.000 0.613 339 P HA 0.138 nan 4.420 nan 0.000 0.276 339 P C -0.596 176.897 177.300 0.322 0.000 1.230 339 P CA -0.253 62.947 63.100 0.167 0.000 0.776 339 P CB 0.984 32.689 31.700 0.009 0.000 0.888 340 R N 2.303 123.010 120.500 0.345 0.000 2.771 340 R HA 0.507 4.850 4.340 0.004 0.000 0.274 340 R C -0.037 176.247 176.300 -0.027 0.000 0.987 340 R CA -1.266 54.956 56.100 0.203 0.000 0.908 340 R CB 1.291 31.642 30.300 0.084 0.000 1.213 340 R HN 0.423 nan 8.270 nan 0.000 0.468 341 I N 2.339 122.724 120.570 -0.308 0.000 2.556 341 I HA 0.049 4.222 4.170 0.004 0.000 0.284 341 I C 0.089 176.082 176.117 -0.207 0.000 1.114 341 I CA -0.174 60.832 61.300 -0.490 0.000 1.418 341 I CB -0.043 37.681 38.000 -0.460 0.000 1.394 341 I HN 0.409 nan 8.210 nan 0.000 0.552 342 N N 6.196 124.799 118.700 -0.161 0.000 2.645 342 N HA 0.221 4.963 4.740 0.004 0.000 0.233 342 N C -0.521 174.940 175.510 -0.081 0.000 1.058 342 N CA -0.316 52.685 53.050 -0.081 0.000 0.942 342 N CB 0.667 39.130 38.487 -0.040 0.000 1.210 342 N HN 0.483 nan 8.380 nan 0.000 0.512 343 E N 0.805 120.959 120.200 -0.076 0.000 2.214 343 E HA 0.135 4.488 4.350 0.004 0.000 0.274 343 E C -0.646 175.923 176.600 -0.052 0.000 0.977 343 E CA -0.816 55.542 56.400 -0.069 0.000 0.827 343 E CB 0.900 30.557 29.700 -0.071 0.000 1.130 343 E HN 0.367 nan 8.360 nan 0.000 0.394 344 D N 2.162 122.531 120.400 -0.052 0.000 2.740 344 D HA -0.127 4.515 4.640 0.004 0.000 0.231 344 D C -2.228 174.050 176.300 -0.037 0.000 1.194 344 D CA 0.464 54.438 54.000 -0.043 0.000 0.673 344 D CB -1.052 39.725 40.800 -0.039 0.000 0.995 344 D HN 0.278 nan 8.370 nan 0.000 0.411 345 P HA 0.056 nan 4.420 nan 0.000 0.280 345 P C 0.841 178.122 177.300 -0.033 0.000 1.244 345 P CA -0.498 62.583 63.100 -0.032 0.000 0.784 345 P CB 0.944 32.625 31.700 -0.031 0.000 0.913 346 K N 1.229 121.611 120.400 -0.030 0.000 2.616 346 K HA -0.099 4.223 4.320 0.004 0.000 0.192 346 K C 0.398 176.975 176.600 -0.038 0.000 1.031 346 K CA 0.786 57.055 56.287 -0.031 0.000 1.004 346 K CB -0.532 31.953 32.500 -0.025 0.000 0.810 346 K HN 0.371 nan 8.250 nan 0.000 0.497 347 D N 0.544 120.918 120.400 -0.043 0.000 2.441 347 D HA 0.125 4.768 4.640 0.004 0.000 0.210 347 D C -0.220 176.049 176.300 -0.051 0.000 1.102 347 D CA -0.227 53.740 54.000 -0.056 0.000 0.840 347 D CB 0.408 41.169 40.800 -0.064 0.000 0.990 347 D HN 0.209 nan 8.370 nan 0.000 0.505 348 A N 0.897 123.692 122.820 -0.042 0.000 2.573 348 A HA -0.018 4.304 4.320 0.004 0.000 0.250 348 A C 1.064 178.626 177.584 -0.038 0.000 1.049 348 A CA 0.419 52.433 52.037 -0.038 0.000 0.767 348 A CB 0.138 19.115 19.000 -0.039 0.000 0.965 348 A HN 0.382 nan 8.150 nan 0.000 0.514 349 Q N 2.060 121.840 119.800 -0.034 0.000 2.424 349 Q HA 0.153 4.496 4.340 0.004 0.000 0.204 349 Q C 0.888 176.874 176.000 -0.024 0.000 0.933 349 Q CA 0.015 55.799 55.803 -0.031 0.000 0.929 349 Q CB 0.153 28.873 28.738 -0.030 0.000 1.037 349 Q HN 0.893 nan 8.270 nan 0.000 0.511 350 I N 0.000 120.556 120.570 -0.023 0.000 2.984 350 I HA 0.000 4.172 4.170 0.004 0.000 0.288 350 I CA 0.000 61.287 61.300 -0.022 0.000 1.566 350 I CB 0.000 37.981 38.000 -0.031 0.000 1.214 350 I HN 0.000 nan 8.210 nan 0.000 0.494