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 1j6z_1_A DATA FIRST_RESID 4 DATA SEQUENCE ETTALVCDNG SGLVKAGFAG DDAPRAVFPS IVGRPRHQGV MVGMGQKDSY DATA SEQUENCE VGDEAQSKRG ILTLKYPIEX GIITNWDDME KIWHHTFYNE LRVAPEEHPT DATA SEQUENCE LLTEAPLNPK ANREKMTQIM FETFNVPAMY VAIQAVLSLY ASGRTTGIVL DATA SEQUENCE DSGDGVTHNV PIYEGYALPH AIMRLDLAGR DLTDYLMKIL TERGYSFVTT DATA SEQUENCE AEREIVRDIK EKLCYVALDF ENEMATAASS SSLEKSYELP DGQVITIGNE DATA SEQUENCE RFRCPETLFQ PSFIGMESAG IHETTYNSIM KCDIDIRKDL YANNVMSGGT DATA SEQUENCE TMYPGIADRM QKEITALAPS TMKIKIIAPP ERKYSVWIGG SILASLSTFQ DATA SEQUENCE QMWITKQEYD EAGPSIVHR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.549 176.600 -0.085 0.000 1.382 4 E CA 0.000 56.324 56.400 -0.127 0.000 0.976 4 E CB 0.000 29.628 29.700 -0.121 0.000 0.812 5 T N -0.280 114.223 114.554 -0.084 0.000 3.464 5 T HA 0.309 4.320 4.350 -0.566 0.000 0.222 5 T C 0.644 175.363 174.700 0.032 0.000 0.982 5 T CA 0.915 62.999 62.100 -0.027 0.000 1.132 5 T CB 0.749 69.595 68.868 -0.037 0.000 1.226 5 T HN 0.510 nan 8.240 nan 0.000 0.346 6 T N 2.658 117.269 114.554 0.095 0.000 2.772 6 T HA 0.751 4.761 4.350 -0.566 0.000 0.288 6 T C -0.297 174.591 174.700 0.314 0.000 0.994 6 T CA -0.460 61.775 62.100 0.224 0.000 0.951 6 T CB 1.174 70.210 68.868 0.279 0.000 0.933 6 T HN 0.505 nan 8.240 nan 0.000 0.447 7 A N 4.133 127.081 122.820 0.213 0.000 2.351 7 A HA 0.724 4.705 4.320 -0.566 0.000 0.257 7 A C -0.156 177.520 177.584 0.153 0.000 1.087 7 A CA -0.502 51.626 52.037 0.151 0.000 0.798 7 A CB 0.223 19.370 19.000 0.244 0.000 1.033 7 A HN 0.843 nan 8.150 nan 0.000 0.488 8 L N 1.533 122.780 121.223 0.040 0.000 2.331 8 L HA 0.577 4.577 4.340 -0.566 0.000 0.275 8 L C -0.775 176.097 176.870 0.003 0.000 1.022 8 L CA -0.864 53.927 54.840 -0.083 0.000 0.812 8 L CB 1.763 43.722 42.059 -0.166 0.000 1.257 8 L HN 0.390 nan 8.230 nan 0.000 0.435 9 V N 1.520 121.429 119.914 -0.008 0.000 2.444 9 V HA 0.282 4.062 4.120 -0.566 0.000 0.294 9 V C -0.702 175.456 176.094 0.105 0.000 1.022 9 V CA -0.541 61.727 62.300 -0.053 0.000 0.850 9 V CB 1.845 33.391 31.823 -0.462 0.000 0.992 9 V HN 0.876 nan 8.190 nan 0.000 0.426 10 C N 4.529 123.861 119.300 0.054 0.000 2.321 10 C HA 0.565 4.686 4.460 -0.566 0.000 0.323 10 C C -0.424 174.647 174.990 0.135 0.000 1.191 10 C CA -0.608 58.467 59.018 0.096 0.000 1.455 10 C CB 0.097 27.828 27.740 -0.015 0.000 2.083 10 C HN 0.958 nan 8.230 nan 0.000 0.442 11 D N 4.363 124.883 120.400 0.199 0.000 2.396 11 D HA 0.203 4.504 4.640 -0.566 0.000 0.225 11 D C -0.005 176.349 176.300 0.091 0.000 1.121 11 D CA 0.089 54.183 54.000 0.157 0.000 0.853 11 D CB 0.497 41.444 40.800 0.246 0.000 1.043 11 D HN 0.573 nan 8.370 nan 0.000 0.500 12 N N 3.408 122.163 118.700 0.092 0.000 2.671 12 N HA 0.209 4.610 4.740 -0.566 0.000 0.274 12 N C 0.363 175.866 175.510 -0.012 0.000 1.188 12 N CA -0.088 52.985 53.050 0.039 0.000 1.065 12 N CB 0.935 39.494 38.487 0.120 0.000 1.415 12 N HN 0.439 nan 8.380 nan 0.000 0.511 13 G N -0.098 108.674 108.800 -0.046 0.000 2.507 13 G HA2 0.126 3.746 3.960 -0.566 0.000 0.271 13 G HA3 0.126 3.746 3.960 -0.566 0.000 0.271 13 G C 1.082 175.956 174.900 -0.043 0.000 1.189 13 G CA -0.502 44.578 45.100 -0.033 0.000 0.859 13 G HN 0.374 nan 8.290 nan 0.000 0.542 14 S N 0.399 116.091 115.700 -0.012 0.000 2.419 14 S HA -0.023 4.107 4.470 -0.566 0.000 0.235 14 S C 1.903 176.527 174.600 0.040 0.000 1.019 14 S CA 1.558 59.762 58.200 0.006 0.000 0.982 14 S CB -0.059 63.148 63.200 0.012 0.000 0.789 14 S HN 0.960 nan 8.310 nan 0.000 0.490 15 G N 0.003 108.815 108.800 0.020 0.000 2.692 15 G HA2 0.504 4.124 3.960 -0.566 0.000 0.201 15 G HA3 0.504 4.124 3.960 -0.566 0.000 0.201 15 G C 0.080 174.959 174.900 -0.035 0.000 1.063 15 G CA -0.331 44.799 45.100 0.049 0.000 0.790 15 G HN 0.420 nan 8.290 nan 0.000 0.599 16 L N 1.531 122.708 121.223 -0.077 0.000 2.410 16 L HA 0.528 4.529 4.340 -0.566 0.000 0.270 16 L C -0.770 175.959 176.870 -0.234 0.000 0.983 16 L CA -1.038 53.710 54.840 -0.153 0.000 0.822 16 L CB 2.938 44.948 42.059 -0.081 0.000 1.285 16 L HN -0.245 nan 8.230 nan 0.000 0.409 17 V N 2.764 122.381 119.914 -0.495 0.000 2.461 17 V HA 0.242 4.022 4.120 -0.566 0.000 0.275 17 V C -0.107 175.764 176.094 -0.372 0.000 1.047 17 V CA -0.413 61.573 62.300 -0.525 0.000 0.955 17 V CB 1.294 32.505 31.823 -1.020 0.000 0.988 17 V HN 0.567 nan 8.190 nan 0.000 0.471 18 K N 4.080 124.395 120.400 -0.141 0.000 2.339 18 K HA 0.803 4.784 4.320 -0.566 0.000 0.264 18 K C -0.402 176.180 176.600 -0.030 0.000 0.986 18 K CA 0.065 56.287 56.287 -0.109 0.000 0.866 18 K CB 1.843 34.347 32.500 0.007 0.000 1.103 18 K HN 0.860 nan 8.250 nan 0.000 0.441 19 A N 1.567 124.302 122.820 -0.142 0.000 2.539 19 A HA 0.946 4.927 4.320 -0.566 0.000 0.296 19 A C -0.444 177.094 177.584 -0.077 0.000 1.073 19 A CA -0.189 51.870 52.037 0.036 0.000 0.700 19 A CB 1.795 20.790 19.000 -0.007 0.000 1.296 19 A HN 0.699 nan 8.150 nan 0.000 0.405 20 G N -0.678 108.219 108.800 0.162 0.000 2.364 20 G HA2 0.533 4.153 3.960 -0.566 0.000 0.286 20 G HA3 0.533 4.153 3.960 -0.566 0.000 0.286 20 G C -1.749 173.175 174.900 0.040 0.000 1.241 20 G CA -0.609 44.514 45.100 0.038 0.000 0.887 20 G HN 0.628 nan 8.290 nan 0.000 0.484 21 F N 1.488 121.639 119.950 0.336 0.000 2.443 21 F HA 0.684 4.869 4.527 -0.569 0.000 0.335 21 F C 1.012 176.962 175.800 0.250 0.000 1.104 21 F CA -0.143 57.984 58.000 0.212 0.000 1.013 21 F CB 2.057 41.120 39.000 0.106 0.000 1.136 21 F HN 0.647 nan 8.300 nan 0.000 0.470 22 A N 1.915 124.898 122.820 0.272 0.000 2.540 22 A HA 0.432 4.413 4.320 -0.566 0.000 0.239 22 A C 1.231 178.917 177.584 0.170 0.000 1.061 22 A CA 0.823 52.928 52.037 0.113 0.000 0.758 22 A CB -0.665 18.394 19.000 0.099 0.000 0.991 22 A HN 1.534 nan 8.150 nan 0.000 0.502 23 G N 1.916 110.785 108.800 0.115 0.000 2.308 23 G HA2 -0.199 3.421 3.960 -0.566 0.000 0.221 23 G HA3 -0.199 3.421 3.960 -0.566 0.000 0.221 23 G C 0.064 175.076 174.900 0.186 0.000 1.032 23 G CA 0.304 45.481 45.100 0.130 0.000 0.623 23 G HN 0.825 nan 8.290 nan 0.000 0.506 24 D N 1.472 122.052 120.400 0.299 0.000 2.400 24 D HA 0.339 4.640 4.640 -0.566 0.000 0.238 24 D C 1.096 177.593 176.300 0.329 0.000 1.157 24 D CA -0.051 54.122 54.000 0.288 0.000 0.889 24 D CB 0.522 41.510 40.800 0.313 0.000 1.199 24 D HN 0.295 nan 8.370 nan 0.000 0.436 25 D N -0.247 120.266 120.400 0.189 0.000 2.317 25 D HA 0.123 4.424 4.640 -0.566 0.000 0.211 25 D C 0.346 176.750 176.300 0.173 0.000 0.966 25 D CA 0.577 54.685 54.000 0.180 0.000 0.876 25 D CB 0.510 41.366 40.800 0.093 0.000 0.927 25 D HN 0.327 nan 8.370 nan 0.000 0.519 26 A N 0.976 123.778 122.820 -0.030 0.000 2.612 26 A HA 0.512 4.492 4.320 -0.566 0.000 0.293 26 A C -2.782 174.187 177.584 -1.025 0.000 1.075 26 A CA -1.223 50.559 52.037 -0.425 0.000 0.680 26 A CB 1.583 20.355 19.000 -0.379 0.000 1.279 26 A HN -0.247 nan 8.150 nan 0.000 0.411 27 P HA 0.249 nan 4.420 nan 0.000 0.271 27 P C 0.069 176.923 177.300 -0.743 0.000 1.216 27 P CA -0.023 62.138 63.100 -1.565 0.000 0.771 27 P CB 0.874 31.644 31.700 -1.550 0.000 0.864 28 R N 1.817 122.048 120.500 -0.448 0.000 2.153 28 R HA 0.159 4.159 4.340 -0.566 0.000 0.218 28 R C 0.687 176.889 176.300 -0.163 0.000 1.072 28 R CA 0.691 56.662 56.100 -0.215 0.000 0.990 28 R CB 0.179 30.448 30.300 -0.052 0.000 0.889 28 R HN 0.534 nan 8.270 nan 0.000 0.452 29 A N 0.945 123.661 122.820 -0.173 0.000 2.319 29 A HA 0.530 4.510 4.320 -0.566 0.000 0.310 29 A C -0.914 176.650 177.584 -0.034 0.000 1.152 29 A CA -0.487 51.530 52.037 -0.033 0.000 0.783 29 A CB 1.544 20.575 19.000 0.052 0.000 1.184 29 A HN -0.028 nan 8.150 nan 0.000 0.474 30 V N 4.050 123.986 119.914 0.036 0.000 2.447 30 V HA 0.664 4.445 4.120 -0.566 0.000 0.292 30 V C -0.855 175.309 176.094 0.117 0.000 1.021 30 V CA -0.307 61.989 62.300 -0.006 0.000 0.850 30 V CB 0.300 32.115 31.823 -0.013 0.000 1.005 30 V HN 0.889 nan 8.190 nan 0.000 0.426 31 F N 3.921 123.874 119.950 0.005 0.000 2.662 31 F HA 0.929 5.116 4.527 -0.565 0.000 0.312 31 F C -3.205 172.586 175.800 -0.015 0.000 1.113 31 F CA -3.266 54.740 58.000 0.010 0.000 0.951 31 F CB 1.462 40.490 39.000 0.048 0.000 1.344 31 F HN 0.186 nan 8.300 nan 0.000 0.462 32 P HA 0.184 nan 4.420 nan 0.000 0.271 32 P C -0.661 176.609 177.300 -0.051 0.000 1.216 32 P CA -0.213 62.883 63.100 -0.007 0.000 0.776 32 P CB 1.085 32.788 31.700 0.005 0.000 0.881 33 S N 3.046 118.646 115.700 -0.167 0.000 4.120 33 S HA 0.288 4.418 4.470 -0.566 0.000 0.196 33 S C 0.356 174.798 174.600 -0.263 0.000 1.447 33 S CA -0.099 57.990 58.200 -0.185 0.000 0.939 33 S CB -1.137 61.957 63.200 -0.177 0.000 1.496 33 S HN 0.307 nan 8.310 nan 0.000 0.460 34 I N 1.062 121.479 120.570 -0.253 0.000 2.647 34 I HA 0.481 4.312 4.170 -0.566 0.000 0.295 34 I C -0.743 175.257 176.117 -0.194 0.000 1.078 34 I CA -0.968 60.103 61.300 -0.383 0.000 1.048 34 I CB 2.259 39.977 38.000 -0.471 0.000 1.239 34 I HN 0.001 nan 8.210 nan 0.000 0.421 35 V N 3.680 123.494 119.914 -0.167 0.000 2.588 35 V HA 0.723 4.503 4.120 -0.566 0.000 0.304 35 V C 0.188 176.258 176.094 -0.040 0.000 1.042 35 V CA -0.477 61.775 62.300 -0.079 0.000 0.877 35 V CB 1.852 33.639 31.823 -0.061 0.000 0.996 35 V HN 0.905 nan 8.190 nan 0.000 0.425 36 G N 3.842 112.658 108.800 0.026 0.000 2.461 36 G HA2 0.762 4.382 3.960 -0.566 0.000 0.323 36 G HA3 0.762 4.382 3.960 -0.566 0.000 0.323 36 G C -0.905 174.073 174.900 0.130 0.000 1.229 36 G CA -0.746 44.391 45.100 0.062 0.000 0.941 36 G HN 0.604 nan 8.290 nan 0.000 0.477 37 R N 2.241 122.798 120.500 0.094 0.000 2.621 37 R HA 0.401 4.402 4.340 -0.566 0.000 0.292 37 R C -2.707 173.652 176.300 0.100 0.000 0.969 37 R CA -1.630 54.531 56.100 0.102 0.000 0.887 37 R CB 2.774 33.107 30.300 0.056 0.000 1.180 37 R HN 0.329 nan 8.270 nan 0.000 0.450 38 P HA 0.069 nan 4.420 nan 0.000 0.270 38 P C -0.230 177.121 177.300 0.086 0.000 1.223 38 P CA -0.100 63.064 63.100 0.107 0.000 0.785 38 P CB 0.693 32.470 31.700 0.129 0.000 0.923 39 R N -0.142 120.415 120.500 0.095 0.000 2.397 39 R HA 0.164 4.164 4.340 -0.566 0.000 0.241 39 R C 0.513 176.899 176.300 0.143 0.000 0.914 39 R CA 0.151 56.307 56.100 0.094 0.000 1.071 39 R CB 0.108 30.456 30.300 0.081 0.000 1.116 39 R HN 0.585 nan 8.270 nan 0.000 0.524 40 H N -0.154 118.930 119.070 0.022 0.000 2.954 40 H HA 0.066 4.283 4.556 -0.566 0.000 0.361 40 H C -0.192 175.149 175.328 0.022 0.000 1.122 40 H CA -0.424 55.635 56.048 0.019 0.000 1.217 40 H CB 2.212 31.983 29.762 0.016 0.000 1.776 40 H HN -0.188 nan 8.280 nan 0.000 0.533 41 Q N 3.100 122.808 119.800 -0.153 0.000 2.084 41 Q HA -0.023 3.978 4.340 -0.566 0.000 0.202 41 Q C 1.916 177.958 176.000 0.071 0.000 0.978 41 Q CA 2.300 58.073 55.803 -0.050 0.000 0.844 41 Q CB -0.512 28.161 28.738 -0.109 0.000 0.898 41 Q HN 0.915 nan 8.270 nan 0.000 0.426 42 G N -0.711 108.202 108.800 0.189 0.000 2.422 42 G HA2 -0.195 3.425 3.960 -0.566 0.000 0.218 42 G HA3 -0.195 3.425 3.960 -0.566 0.000 0.218 42 G C 1.411 176.437 174.900 0.209 0.000 1.146 42 G CA 1.023 46.277 45.100 0.256 0.000 0.769 42 G HN 0.312 nan 8.290 nan 0.000 0.547 43 V N 0.918 120.996 119.914 0.274 0.000 2.358 43 V HA -0.185 3.595 4.120 -0.566 0.000 0.246 43 V C 2.651 178.814 176.094 0.116 0.000 1.047 43 V CA 2.103 64.476 62.300 0.120 0.000 1.035 43 V CB -0.409 31.461 31.823 0.078 0.000 0.658 43 V HN 0.504 nan 8.190 nan 0.000 0.452 44 M N -0.042 119.637 119.600 0.131 0.000 2.065 44 M HA -0.178 3.963 4.480 -0.566 0.000 0.259 44 M C 2.077 178.432 176.300 0.091 0.000 1.069 44 M CA 2.167 57.534 55.300 0.112 0.000 1.110 44 M CB -0.201 32.449 32.600 0.083 0.000 1.328 44 M HN 0.178 nan 8.290 nan 0.000 0.405 45 V N 0.336 120.295 119.914 0.074 0.000 2.358 45 V HA -0.161 3.619 4.120 -0.566 0.000 0.246 45 V C 2.596 178.725 176.094 0.059 0.000 1.047 45 V CA 2.010 64.343 62.300 0.056 0.000 1.035 45 V CB -1.718 30.132 31.823 0.044 0.000 0.658 45 V HN 0.754 nan 8.190 nan 0.000 0.452 46 G N -0.826 108.012 108.800 0.064 0.000 2.448 46 G HA2 -0.196 3.424 3.960 -0.566 0.000 0.219 46 G HA3 -0.196 3.424 3.960 -0.566 0.000 0.219 46 G C 1.416 176.347 174.900 0.053 0.000 1.127 46 G CA 0.538 45.668 45.100 0.051 0.000 0.766 46 G HN 0.471 nan 8.290 nan 0.000 0.552 47 M N 0.201 119.845 119.600 0.074 0.000 2.495 47 M HA 0.264 4.404 4.480 -0.566 0.000 0.237 47 M C 1.553 177.929 176.300 0.127 0.000 1.131 47 M CA 0.690 56.046 55.300 0.094 0.000 1.032 47 M CB 0.793 33.457 32.600 0.106 0.000 1.513 47 M HN 0.354 nan 8.290 nan 0.000 0.488 48 G N -0.076 108.780 108.800 0.093 0.000 2.198 48 G HA2 -0.173 3.447 3.960 -0.566 0.000 0.156 48 G HA3 -0.173 3.447 3.960 -0.566 0.000 0.156 48 G C 0.278 175.205 174.900 0.046 0.000 1.012 48 G CA -0.107 45.037 45.100 0.074 0.000 0.692 48 G HN 0.414 nan 8.290 nan 0.000 0.492 49 Q N -1.386 118.441 119.800 0.045 0.000 2.374 49 Q HA -0.181 3.820 4.340 -0.566 0.000 0.218 49 Q C 0.390 176.377 176.000 -0.022 0.000 0.691 49 Q CA 1.711 57.523 55.803 0.016 0.000 1.340 49 Q CB -1.104 27.638 28.738 0.006 0.000 1.498 49 Q HN 0.736 nan 8.270 nan 0.000 0.739 50 K N 1.415 121.783 120.400 -0.054 0.000 2.379 50 K HA 0.034 4.014 4.320 -0.566 0.000 0.284 50 K C 0.919 177.416 176.600 -0.173 0.000 1.044 50 K CA -0.028 56.141 56.287 -0.198 0.000 0.974 50 K CB 0.582 32.800 32.500 -0.470 0.000 0.962 50 K HN 0.077 nan 8.250 nan 0.000 0.474 51 D N 1.548 121.859 120.400 -0.149 0.000 2.178 51 D HA -0.107 4.193 4.640 -0.566 0.000 0.202 51 D C -0.081 176.165 176.300 -0.090 0.000 0.974 51 D CA 0.946 54.894 54.000 -0.087 0.000 0.841 51 D CB 0.495 41.247 40.800 -0.079 0.000 0.953 51 D HN 0.538 nan 8.370 nan 0.000 0.478 52 S N -1.923 113.647 115.700 -0.216 0.000 2.587 52 S HA 0.534 4.664 4.470 -0.566 0.000 0.269 52 S C -1.421 172.928 174.600 -0.418 0.000 1.154 52 S CA -1.005 57.097 58.200 -0.163 0.000 0.824 52 S CB 1.261 64.419 63.200 -0.070 0.000 1.118 52 S HN 0.056 nan 8.310 nan 0.000 0.462 53 Y N -0.539 119.738 120.300 -0.038 0.000 2.512 53 Y HA 0.758 4.968 4.550 -0.566 0.000 0.348 53 Y C -0.382 175.447 175.900 -0.120 0.000 0.990 53 Y CA -0.934 57.128 58.100 -0.064 0.000 1.033 53 Y CB 2.260 40.687 38.460 -0.054 0.000 1.259 53 Y HN 0.691 nan 8.280 nan 0.000 0.461 54 V N 1.649 121.510 119.914 -0.088 0.000 2.823 54 V HA 0.816 4.597 4.120 -0.566 0.000 0.312 54 V C 0.444 176.353 176.094 -0.308 0.000 1.072 54 V CA -0.128 62.022 62.300 -0.250 0.000 0.937 54 V CB 1.273 32.805 31.823 -0.484 0.000 1.013 54 V HN 1.099 nan 8.190 nan 0.000 0.430 55 G N 3.333 112.044 108.800 -0.149 0.000 2.550 55 G HA2 -0.252 3.369 3.960 -0.566 0.000 0.277 55 G HA3 -0.252 3.369 3.960 -0.566 0.000 0.277 55 G C 0.493 175.376 174.900 -0.028 0.000 1.190 55 G CA 0.555 45.638 45.100 -0.027 0.000 0.971 55 G HN 0.658 nan 8.290 nan 0.000 0.559 56 D N 0.881 121.286 120.400 0.009 0.000 2.178 56 D HA -0.035 4.266 4.640 -0.566 0.000 0.201 56 D C 2.252 178.547 176.300 -0.009 0.000 0.980 56 D CA 1.584 55.592 54.000 0.013 0.000 0.842 56 D CB -0.158 40.664 40.800 0.036 0.000 0.948 56 D HN 0.704 nan 8.370 nan 0.000 0.472 57 E N 0.877 121.071 120.200 -0.010 0.000 2.110 57 E HA -0.115 3.895 4.350 -0.566 0.000 0.193 57 E C 2.161 178.731 176.600 -0.050 0.000 0.988 57 E CA 0.972 57.376 56.400 0.006 0.000 0.804 57 E CB -0.006 29.755 29.700 0.101 0.000 0.745 57 E HN 0.196 nan 8.360 nan 0.000 0.458 58 A N 1.077 123.881 122.820 -0.027 0.000 1.873 58 A HA -0.241 3.739 4.320 -0.566 0.000 0.215 58 A C 2.052 179.589 177.584 -0.078 0.000 1.186 58 A CA 1.329 53.338 52.037 -0.047 0.000 0.616 58 A CB -0.418 18.567 19.000 -0.025 0.000 0.823 58 A HN 0.163 nan 8.150 nan 0.000 0.442 59 Q N -0.782 118.984 119.800 -0.057 0.000 2.124 59 Q HA -0.136 3.865 4.340 -0.566 0.000 0.202 59 Q C 2.368 178.343 176.000 -0.041 0.000 0.977 59 Q CA 1.514 57.295 55.803 -0.037 0.000 0.850 59 Q CB -0.237 28.493 28.738 -0.014 0.000 0.901 59 Q HN 0.631 nan 8.270 nan 0.000 0.429 60 S N 0.447 116.114 115.700 -0.055 0.000 2.399 60 S HA -0.084 4.046 4.470 -0.566 0.000 0.231 60 S C 1.254 175.801 174.600 -0.088 0.000 1.022 60 S CA 1.019 59.184 58.200 -0.058 0.000 0.983 60 S CB 0.099 63.265 63.200 -0.057 0.000 0.803 60 S HN 0.206 nan 8.310 nan 0.000 0.480 61 K N 1.359 121.674 120.400 -0.141 0.000 2.520 61 K HA 0.094 4.075 4.320 -0.566 0.000 0.205 61 K C 0.102 176.636 176.600 -0.109 0.000 1.035 61 K CA -0.286 55.900 56.287 -0.170 0.000 1.188 61 K CB 0.244 32.540 32.500 -0.339 0.000 0.894 61 K HN 0.382 nan 8.250 nan 0.000 0.497 62 R N -0.382 120.080 120.500 -0.065 0.000 2.679 62 R HA 0.175 4.176 4.340 -0.566 0.000 0.268 62 R C 0.993 177.277 176.300 -0.027 0.000 1.044 62 R CA 0.922 57.003 56.100 -0.031 0.000 1.105 62 R CB -0.070 30.226 30.300 -0.007 0.000 0.989 62 R HN 0.126 nan 8.270 nan 0.000 0.447 63 G N 1.379 110.170 108.800 -0.014 0.000 2.299 63 G HA2 -0.311 3.309 3.960 -0.566 0.000 0.237 63 G HA3 -0.311 3.309 3.960 -0.566 0.000 0.237 63 G C 0.642 175.531 174.900 -0.019 0.000 1.027 63 G CA 0.341 45.433 45.100 -0.013 0.000 0.619 63 G HN 0.564 nan 8.290 nan 0.000 0.513 64 I N 0.693 121.244 120.570 -0.031 0.000 2.726 64 I HA 0.321 4.152 4.170 -0.566 0.000 0.243 64 I C 1.532 177.640 176.117 -0.016 0.000 1.082 64 I CA 0.082 61.362 61.300 -0.033 0.000 1.447 64 I CB -0.195 37.772 38.000 -0.055 0.000 1.250 64 I HN 0.056 nan 8.210 nan 0.000 0.453 65 L N 0.898 122.103 121.223 -0.030 0.000 2.453 65 L HA 0.166 4.167 4.340 -0.566 0.000 0.261 65 L C 0.026 176.903 176.870 0.012 0.000 1.179 65 L CA -0.056 54.785 54.840 0.001 0.000 0.813 65 L CB 0.335 42.383 42.059 -0.017 0.000 1.110 65 L HN 0.098 nan 8.230 nan 0.000 0.466 66 T N 3.207 117.779 114.554 0.029 0.000 2.749 66 T HA 0.414 4.425 4.350 -0.566 0.000 0.295 66 T C 0.062 174.780 174.700 0.030 0.000 0.936 66 T CA -0.400 61.719 62.100 0.031 0.000 1.060 66 T CB 0.321 69.209 68.868 0.034 0.000 0.904 66 T HN 0.235 nan 8.240 nan 0.000 0.500 67 L N 3.278 124.523 121.223 0.037 0.000 2.334 67 L HA 0.629 4.629 4.340 -0.566 0.000 0.277 67 L C 0.209 177.112 176.870 0.056 0.000 1.075 67 L CA -0.865 53.992 54.840 0.028 0.000 0.804 67 L CB 1.085 43.172 42.059 0.047 0.000 1.174 67 L HN 0.369 nan 8.230 nan 0.000 0.438 68 K N 1.630 122.030 120.400 -0.001 0.000 2.371 68 K HA 0.404 4.385 4.320 -0.566 0.000 0.251 68 K C -1.578 174.999 176.600 -0.037 0.000 0.934 68 K CA -0.499 55.811 56.287 0.038 0.000 0.798 68 K CB 1.155 33.651 32.500 -0.006 0.000 1.204 68 K HN 0.191 nan 8.250 nan 0.000 0.427 69 Y N 4.994 125.260 120.300 -0.056 0.000 2.593 69 Y HA 0.274 4.483 4.550 -0.567 0.000 0.331 69 Y C -1.600 174.238 175.900 -0.102 0.000 0.986 69 Y CA -2.148 55.910 58.100 -0.071 0.000 1.262 69 Y CB 1.444 39.868 38.460 -0.060 0.000 1.098 69 Y HN 0.564 nan 8.280 nan 0.000 0.506 70 P HA 0.051 nan 4.420 nan 0.000 0.245 70 P C 0.342 177.538 177.300 -0.173 0.000 1.212 70 P CA 1.127 64.141 63.100 -0.142 0.000 0.774 70 P CB 0.435 32.006 31.700 -0.215 0.000 0.999 71 I N -1.581 118.928 120.570 -0.102 0.000 3.426 71 I HA 0.241 4.071 4.170 -0.566 0.000 0.329 71 I C 0.847 176.952 176.117 -0.019 0.000 1.553 71 I CA -0.681 60.562 61.300 -0.094 0.000 1.019 71 I CB -0.020 37.914 38.000 -0.109 0.000 1.376 71 I HN -0.102 nan 8.210 nan 0.000 0.525 75 I N 2.473 123.041 120.570 -0.004 0.000 2.359 75 I HA 0.410 4.241 4.170 -0.566 0.000 0.294 75 I C 0.041 176.101 176.117 -0.095 0.000 0.987 75 I CA -0.913 60.377 61.300 -0.018 0.000 1.225 75 I CB 1.982 39.986 38.000 0.007 0.000 1.366 75 I HN -0.048 nan 8.210 nan 0.000 0.466 76 I N 5.364 125.842 120.570 -0.154 0.000 2.533 76 I HA 0.008 3.838 4.170 -0.566 0.000 0.284 76 I C 1.276 177.092 176.117 -0.503 0.000 1.109 76 I CA 0.357 61.419 61.300 -0.397 0.000 1.412 76 I CB 0.795 38.429 38.000 -0.609 0.000 1.396 76 I HN 0.712 nan 8.210 nan 0.000 0.543 77 T N 0.744 115.023 114.554 -0.459 0.000 3.003 77 T HA 0.133 4.144 4.350 -0.566 0.000 0.261 77 T C 0.458 174.906 174.700 -0.420 0.000 1.003 77 T CA -0.275 61.615 62.100 -0.349 0.000 0.917 77 T CB 0.092 68.859 68.868 -0.168 0.000 1.084 77 T HN 0.532 nan 8.240 nan 0.000 0.522 78 N N -0.390 117.975 118.700 -0.559 0.000 2.533 78 N HA 0.211 4.612 4.740 -0.566 0.000 0.289 78 N C -0.792 174.458 175.510 -0.433 0.000 1.103 78 N CA -0.527 52.299 53.050 -0.374 0.000 0.877 78 N CB 1.242 39.622 38.487 -0.177 0.000 1.419 78 N HN 0.267 nan 8.380 nan 0.000 0.517 79 W N 1.711 123.023 121.300 0.019 0.000 2.518 79 W HA 0.065 4.384 4.660 -0.568 0.000 0.273 79 W C 1.467 178.014 176.519 0.047 0.000 1.247 79 W CA -0.004 57.366 57.345 0.041 0.000 1.288 79 W CB 0.422 29.934 29.460 0.086 0.000 1.107 79 W HN 0.475 nan 8.180 nan 0.000 0.586 80 D N 0.313 120.834 120.400 0.200 0.000 2.123 80 D HA -0.153 4.147 4.640 -0.566 0.000 0.200 80 D C 1.488 177.834 176.300 0.076 0.000 0.976 80 D CA 1.394 55.477 54.000 0.139 0.000 0.831 80 D CB -0.500 40.357 40.800 0.095 0.000 0.974 80 D HN 0.104 nan 8.370 nan 0.000 0.469 81 D N 0.182 120.584 120.400 0.004 0.000 2.117 81 D HA -0.124 4.176 4.640 -0.566 0.000 0.198 81 D C 1.985 178.234 176.300 -0.085 0.000 0.982 81 D CA 0.564 54.537 54.000 -0.045 0.000 0.828 81 D CB -0.228 40.518 40.800 -0.090 0.000 0.967 81 D HN 0.105 nan 8.370 nan 0.000 0.464 82 M N 1.005 120.507 119.600 -0.163 0.000 2.159 82 M HA -0.135 4.005 4.480 -0.566 0.000 0.263 82 M C 1.866 178.062 176.300 -0.174 0.000 1.063 82 M CA 1.413 56.492 55.300 -0.370 0.000 1.110 82 M CB -0.186 32.081 32.600 -0.554 0.000 1.374 82 M HN -0.029 nan 8.290 nan 0.000 0.411 83 E N -0.277 120.041 120.200 0.198 0.000 2.085 83 E HA -0.263 3.747 4.350 -0.566 0.000 0.194 83 E C 1.799 178.670 176.600 0.451 0.000 0.994 83 E CA 1.511 58.212 56.400 0.503 0.000 0.801 83 E CB -0.013 29.921 29.700 0.390 0.000 0.743 83 E HN 0.555 nan 8.360 nan 0.000 0.453 84 K N 0.202 120.742 120.400 0.232 0.000 2.057 84 K HA -0.125 3.855 4.320 -0.566 0.000 0.207 84 K C 2.219 178.962 176.600 0.239 0.000 1.049 84 K CA 1.478 57.891 56.287 0.210 0.000 0.931 84 K CB -0.137 32.411 32.500 0.081 0.000 0.714 84 K HN 0.231 nan 8.250 nan 0.000 0.440 85 I N -0.296 120.332 120.570 0.097 0.000 2.226 85 I HA -0.268 3.563 4.170 -0.566 0.000 0.245 85 I C 2.068 178.310 176.117 0.209 0.000 1.100 85 I CA 1.021 62.385 61.300 0.105 0.000 1.374 85 I CB -0.247 37.684 38.000 -0.115 0.000 1.057 85 I HN 0.320 nan 8.210 nan 0.000 0.413 86 W N 0.542 121.917 121.300 0.125 0.000 2.388 86 W HA -0.190 4.130 4.660 -0.566 0.000 0.294 86 W C 2.684 179.110 176.519 -0.156 0.000 1.212 86 W CA 1.535 58.763 57.345 -0.196 0.000 1.271 86 W CB -1.283 28.031 29.460 -0.242 0.000 1.126 86 W HN 0.346 nan 8.180 nan 0.000 0.535 87 H N -1.371 117.991 119.070 0.486 0.000 2.353 87 H HA -0.225 3.991 4.556 -0.566 0.000 0.300 87 H C 2.256 177.833 175.328 0.415 0.000 1.090 87 H CA 2.615 59.038 56.048 0.625 0.000 1.327 87 H CB -0.420 29.705 29.762 0.605 0.000 1.383 87 H HN 0.099 nan 8.280 nan 0.000 0.508 88 H N -0.638 118.581 119.070 0.248 0.000 2.353 88 H HA -0.097 4.119 4.556 -0.566 0.000 0.300 88 H C 2.055 177.311 175.328 -0.121 0.000 1.090 88 H CA 2.292 58.353 56.048 0.021 0.000 1.327 88 H CB -0.315 29.382 29.762 -0.108 0.000 1.383 88 H HN 0.361 nan 8.280 nan 0.000 0.508 89 T N 0.199 114.734 114.554 -0.033 0.000 2.652 89 T HA -0.165 3.846 4.350 -0.566 0.000 0.267 89 T C 1.613 176.155 174.700 -0.263 0.000 1.039 89 T CA 1.733 63.769 62.100 -0.106 0.000 1.153 89 T CB -0.457 68.350 68.868 -0.101 0.000 0.863 89 T HN 0.191 nan 8.240 nan 0.000 0.428 90 F N -0.099 119.689 119.950 -0.271 0.000 2.098 90 F HA 0.114 4.300 4.527 -0.569 0.000 0.294 90 F C 2.106 177.571 175.800 -0.558 0.000 1.107 90 F CA 0.516 58.212 58.000 -0.507 0.000 1.234 90 F CB -0.890 37.648 39.000 -0.770 0.000 1.002 90 F HN 0.180 nan 8.300 nan 0.000 0.472 91 Y N -0.704 119.527 120.300 -0.115 0.000 2.448 91 Y HA 0.043 4.255 4.550 -0.564 0.000 0.289 91 Y C 1.819 177.613 175.900 -0.177 0.000 1.114 91 Y CA 0.892 58.892 58.100 -0.166 0.000 1.235 91 Y CB -0.687 37.579 38.460 -0.323 0.000 1.045 91 Y HN 0.091 nan 8.280 nan 0.000 0.554 92 N N -1.149 117.442 118.700 -0.182 0.000 2.482 92 N HA -0.046 4.355 4.740 -0.566 0.000 0.179 92 N C 1.443 176.755 175.510 -0.331 0.000 1.039 92 N CA 0.374 53.253 53.050 -0.284 0.000 0.884 92 N CB 0.316 38.497 38.487 -0.509 0.000 1.113 92 N HN 0.123 nan 8.380 nan 0.000 0.440 93 E N 1.051 121.002 120.200 -0.415 0.000 2.065 93 E HA 0.094 4.104 4.350 -0.566 0.000 0.191 93 E C 1.923 178.450 176.600 -0.122 0.000 0.960 93 E CA 0.586 56.832 56.400 -0.257 0.000 0.824 93 E CB 0.078 29.634 29.700 -0.240 0.000 0.793 93 E HN 0.275 nan 8.360 nan 0.000 0.459 94 L N 0.099 121.250 121.223 -0.120 0.000 2.270 94 L HA 0.125 4.125 4.340 -0.566 0.000 0.210 94 L C 0.365 177.234 176.870 -0.001 0.000 1.104 94 L CA 0.158 54.961 54.840 -0.062 0.000 0.804 94 L CB -0.110 41.845 42.059 -0.174 0.000 0.937 94 L HN 0.062 nan 8.230 nan 0.000 0.450 95 R N 0.245 120.717 120.500 -0.046 0.000 3.267 95 R HA -0.125 3.875 4.340 -0.566 0.000 0.254 95 R C -0.571 175.742 176.300 0.022 0.000 0.993 95 R CA 0.482 56.581 56.100 -0.003 0.000 0.670 95 R CB -2.219 28.096 30.300 0.024 0.000 1.125 95 R HN 0.338 nan 8.270 nan 0.000 0.434 96 V N -3.384 116.497 119.914 -0.055 0.000 3.019 96 V HA 0.940 4.720 4.120 -0.566 0.000 0.317 96 V C 0.253 176.264 176.094 -0.139 0.000 1.094 96 V CA -0.564 61.723 62.300 -0.021 0.000 1.000 96 V CB 2.283 34.053 31.823 -0.089 0.000 1.060 96 V HN 0.241 nan 8.190 nan 0.000 0.443 97 A N 2.649 125.470 122.820 0.002 0.000 2.280 97 A HA 0.739 4.719 4.320 -0.566 0.000 0.320 97 A C -1.440 176.090 177.584 -0.089 0.000 1.366 97 A CA -1.623 50.392 52.037 -0.038 0.000 0.938 97 A CB 0.525 19.551 19.000 0.043 0.000 1.157 97 A HN 0.782 nan 8.150 nan 0.000 0.536 98 P HA -0.199 nan 4.420 nan 0.000 0.221 98 P C 1.075 178.214 177.300 -0.268 0.000 1.145 98 P CA 1.184 63.946 63.100 -0.563 0.000 0.795 98 P CB 0.210 31.128 31.700 -1.304 0.000 0.775 99 E N 0.864 120.976 120.200 -0.147 0.000 2.478 99 E HA -0.160 3.851 4.350 -0.566 0.000 0.198 99 E C 0.933 177.455 176.600 -0.131 0.000 1.046 99 E CA 0.905 57.248 56.400 -0.096 0.000 0.870 99 E CB -0.524 29.154 29.700 -0.035 0.000 0.818 99 E HN 0.382 nan 8.360 nan 0.000 0.527 100 E N 0.039 120.120 120.200 -0.198 0.000 2.476 100 E HA 0.086 4.096 4.350 -0.566 0.000 0.199 100 E C -0.159 176.101 176.600 -0.567 0.000 1.021 100 E CA 0.068 56.245 56.400 -0.371 0.000 0.907 100 E CB 0.291 29.709 29.700 -0.470 0.000 0.974 100 E HN 0.321 nan 8.360 nan 0.000 0.489 101 H N 0.620 119.596 119.070 -0.157 0.000 2.744 101 H HA 0.258 4.473 4.556 -0.568 0.000 0.339 101 H C -2.589 172.575 175.328 -0.274 0.000 1.004 101 H CA -2.550 53.394 56.048 -0.173 0.000 1.257 101 H CB 1.432 31.125 29.762 -0.116 0.000 1.552 101 H HN -0.090 nan 8.280 nan 0.000 0.522 102 P HA -0.014 nan 4.420 nan 0.000 0.264 102 P C -0.291 176.754 177.300 -0.424 0.000 1.183 102 P CA 0.433 63.128 63.100 -0.675 0.000 0.763 102 P CB 0.574 31.367 31.700 -1.512 0.000 0.807 103 T N 4.010 118.434 114.554 -0.216 0.000 2.841 103 T HA 0.423 4.433 4.350 -0.566 0.000 0.285 103 T C -0.451 174.394 174.700 0.240 0.000 0.991 103 T CA -0.509 61.602 62.100 0.018 0.000 0.966 103 T CB 0.568 69.416 68.868 -0.033 0.000 0.962 103 T HN 0.239 nan 8.240 nan 0.000 0.438 104 L N 5.245 126.649 121.223 0.302 0.000 2.264 104 L HA 0.628 4.629 4.340 -0.566 0.000 0.289 104 L C -1.175 175.745 176.870 0.085 0.000 1.044 104 L CA -0.632 54.361 54.840 0.255 0.000 0.807 104 L CB 0.302 42.473 42.059 0.186 0.000 1.192 104 L HN 0.551 nan 8.230 nan 0.000 0.425 105 L N 4.009 125.266 121.223 0.056 0.000 2.334 105 L HA 0.589 4.589 4.340 -0.566 0.000 0.273 105 L C 0.285 177.185 176.870 0.050 0.000 1.013 105 L CA -0.707 54.153 54.840 0.034 0.000 0.816 105 L CB 2.065 44.125 42.059 0.002 0.000 1.278 105 L HN 0.602 nan 8.230 nan 0.000 0.431 106 T N -1.132 113.465 114.554 0.071 0.000 2.929 106 T HA 0.631 4.641 4.350 -0.566 0.000 0.284 106 T C -0.575 174.165 174.700 0.066 0.000 1.014 106 T CA -0.724 61.404 62.100 0.048 0.000 1.051 106 T CB 1.875 70.765 68.868 0.038 0.000 1.028 106 T HN 0.755 nan 8.240 nan 0.000 0.485 107 E N 0.862 121.079 120.200 0.028 0.000 2.367 107 E HA 0.659 4.670 4.350 -0.566 0.000 0.273 107 E C -0.661 175.928 176.600 -0.018 0.000 0.903 107 E CA -1.584 54.837 56.400 0.034 0.000 0.764 107 E CB 1.744 31.474 29.700 0.049 0.000 1.252 107 E HN 0.851 nan 8.360 nan 0.000 0.446 108 A N 2.377 125.184 122.820 -0.021 0.000 2.406 108 A HA 0.423 4.403 4.320 -0.566 0.000 0.243 108 A C -2.207 175.281 177.584 -0.161 0.000 1.082 108 A CA -1.111 50.872 52.037 -0.091 0.000 0.786 108 A CB -0.525 18.444 19.000 -0.051 0.000 1.029 108 A HN 0.534 nan 8.150 nan 0.000 0.495 109 P HA 0.268 nan 4.420 nan 0.000 0.268 109 P C 0.013 177.168 177.300 -0.243 0.000 1.205 109 P CA 0.200 63.096 63.100 -0.340 0.000 0.771 109 P CB 0.173 31.520 31.700 -0.587 0.000 0.858 110 L N -1.894 119.242 121.223 -0.146 0.000 4.040 110 L HA -0.268 3.732 4.340 -0.566 0.000 0.410 110 L C 0.374 177.228 176.870 -0.028 0.000 1.187 110 L CA -0.009 54.788 54.840 -0.072 0.000 0.956 110 L CB -2.029 40.001 42.059 -0.049 0.000 2.022 110 L HN 0.487 nan 8.230 nan 0.000 0.897 111 N N 1.611 120.299 118.700 -0.021 0.000 2.475 111 N HA 0.332 4.732 4.740 -0.566 0.000 0.267 111 N C -2.061 173.481 175.510 0.053 0.000 1.169 111 N CA -1.072 51.997 53.050 0.031 0.000 0.947 111 N CB 0.814 39.329 38.487 0.047 0.000 1.061 111 N HN -0.045 nan 8.380 nan 0.000 0.466 112 P HA 0.041 nan 4.420 nan 0.000 0.267 112 P C 0.290 177.645 177.300 0.092 0.000 1.200 112 P CA -0.035 63.106 63.100 0.070 0.000 0.772 112 P CB 0.615 32.367 31.700 0.086 0.000 0.855 113 K N 1.791 122.215 120.400 0.040 0.000 2.103 113 K HA -0.172 3.809 4.320 -0.566 0.000 0.207 113 K C 1.894 178.615 176.600 0.203 0.000 1.048 113 K CA 1.812 58.132 56.287 0.055 0.000 0.930 113 K CB -0.501 31.823 32.500 -0.293 0.000 0.716 113 K HN 0.470 nan 8.250 nan 0.000 0.444 114 A N 1.782 124.680 122.820 0.131 0.000 1.969 114 A HA -0.189 3.791 4.320 -0.566 0.000 0.218 114 A C 1.978 179.648 177.584 0.144 0.000 1.169 114 A CA 1.430 53.545 52.037 0.131 0.000 0.635 114 A CB -0.485 18.575 19.000 0.100 0.000 0.810 114 A HN 0.288 nan 8.150 nan 0.000 0.445 115 N N 0.018 118.840 118.700 0.203 0.000 2.171 115 N HA -0.153 4.247 4.740 -0.566 0.000 0.184 115 N C 1.974 177.638 175.510 0.257 0.000 1.021 115 N CA 1.353 54.594 53.050 0.318 0.000 0.854 115 N CB -0.326 38.370 38.487 0.347 0.000 0.994 115 N HN 0.583 nan 8.380 nan 0.000 0.426 116 R N 0.950 121.580 120.500 0.216 0.000 2.096 116 R HA -0.065 3.935 4.340 -0.566 0.000 0.235 116 R C 1.771 178.123 176.300 0.086 0.000 1.127 116 R CA 1.336 57.535 56.100 0.164 0.000 0.968 116 R CB 0.007 30.411 30.300 0.172 0.000 0.861 116 R HN 0.343 nan 8.270 nan 0.000 0.440 117 E N 0.036 120.298 120.200 0.104 0.000 2.110 117 E HA -0.228 3.782 4.350 -0.566 0.000 0.193 117 E C 1.871 178.458 176.600 -0.021 0.000 0.988 117 E CA 1.218 57.652 56.400 0.056 0.000 0.804 117 E CB 0.039 29.805 29.700 0.110 0.000 0.745 117 E HN 0.082 nan 8.360 nan 0.000 0.458 118 K N 0.916 121.229 120.400 -0.146 0.000 2.103 118 K HA -0.063 3.917 4.320 -0.566 0.000 0.204 118 K C 1.899 178.283 176.600 -0.360 0.000 1.052 118 K CA 1.133 57.158 56.287 -0.436 0.000 0.945 118 K CB -0.040 31.839 32.500 -1.035 0.000 0.722 118 K HN 0.035 nan 8.250 nan 0.000 0.443 119 M N -0.260 119.266 119.600 -0.123 0.000 2.080 119 M HA -0.177 3.963 4.480 -0.566 0.000 0.260 119 M C 1.944 178.217 176.300 -0.046 0.000 1.068 119 M CA 2.169 57.560 55.300 0.152 0.000 1.109 119 M CB -0.606 32.176 32.600 0.303 0.000 1.342 119 M HN 0.096 nan 8.290 nan 0.000 0.405 120 T N -0.186 114.314 114.554 -0.090 0.000 2.708 120 T HA -0.228 3.783 4.350 -0.566 0.000 0.266 120 T C 1.749 176.324 174.700 -0.207 0.000 1.037 120 T CA 1.575 63.558 62.100 -0.194 0.000 1.146 120 T CB -0.322 68.480 68.868 -0.109 0.000 0.865 120 T HN 0.471 nan 8.240 nan 0.000 0.435 121 Q N 0.321 120.083 119.800 -0.063 0.000 2.096 121 Q HA -0.115 3.885 4.340 -0.566 0.000 0.204 121 Q C 2.276 178.292 176.000 0.027 0.000 0.982 121 Q CA 1.510 57.339 55.803 0.044 0.000 0.850 121 Q CB -0.322 28.457 28.738 0.069 0.000 0.901 121 Q HN 0.541 nan 8.270 nan 0.000 0.422 122 I N 0.062 120.644 120.570 0.019 0.000 2.252 122 I HA -0.295 3.536 4.170 -0.566 0.000 0.245 122 I C 2.410 178.589 176.117 0.103 0.000 1.102 122 I CA 0.748 62.115 61.300 0.112 0.000 1.385 122 I CB -0.233 37.962 38.000 0.325 0.000 1.064 122 I HN 0.354 nan 8.210 nan 0.000 0.414 123 M N -0.226 119.338 119.600 -0.060 0.000 2.080 123 M HA -0.203 3.937 4.480 -0.566 0.000 0.260 123 M C 2.391 178.601 176.300 -0.150 0.000 1.068 123 M CA 2.086 57.301 55.300 -0.141 0.000 1.109 123 M CB -1.040 31.272 32.600 -0.481 0.000 1.342 123 M HN 0.143 nan 8.290 nan 0.000 0.405 124 F N 0.560 120.440 119.950 -0.116 0.000 2.187 124 F HA -0.084 4.102 4.527 -0.568 0.000 0.295 124 F C 2.476 178.258 175.800 -0.031 0.000 1.091 124 F CA 1.101 59.034 58.000 -0.111 0.000 1.308 124 F CB -0.658 38.179 39.000 -0.270 0.000 1.030 124 F HN 0.267 nan 8.300 nan 0.000 0.487 125 E N -0.918 119.381 120.200 0.165 0.000 2.086 125 E HA -0.077 3.933 4.350 -0.566 0.000 0.190 125 E C 2.050 178.653 176.600 0.005 0.000 0.975 125 E CA 1.543 58.001 56.400 0.097 0.000 0.813 125 E CB -0.245 29.515 29.700 0.101 0.000 0.768 125 E HN 0.264 nan 8.360 nan 0.000 0.457 126 T N 0.353 114.861 114.554 -0.076 0.000 2.894 126 T HA -0.013 3.998 4.350 -0.566 0.000 0.258 126 T C 1.147 175.586 174.700 -0.435 0.000 1.043 126 T CA 0.842 62.757 62.100 -0.307 0.000 1.141 126 T CB -0.076 68.485 68.868 -0.512 0.000 0.873 126 T HN 0.040 nan 8.240 nan 0.000 0.449 127 F N 0.827 120.824 119.950 0.078 0.000 2.721 127 F HA 0.394 4.582 4.527 -0.565 0.000 0.301 127 F C 1.065 176.829 175.800 -0.060 0.000 1.096 127 F CA -0.722 57.287 58.000 0.016 0.000 1.308 127 F CB -0.444 38.519 39.000 -0.062 0.000 1.086 127 F HN 0.016 nan 8.300 nan 0.000 0.587 128 N N 0.905 119.665 118.700 0.100 0.000 2.735 128 N HA -0.184 4.216 4.740 -0.566 0.000 0.248 128 N C -0.274 175.265 175.510 0.049 0.000 1.083 128 N CA 0.644 53.748 53.050 0.089 0.000 0.703 128 N CB -1.351 37.173 38.487 0.063 0.000 1.005 128 N HN 0.148 nan 8.380 nan 0.000 0.550 129 V N -2.165 117.744 119.914 -0.009 0.000 2.963 129 V HA 0.329 4.110 4.120 -0.566 0.000 0.306 129 V C -0.667 175.455 176.094 0.047 0.000 1.077 129 V CA -0.367 61.874 62.300 -0.098 0.000 1.124 129 V CB 0.839 32.510 31.823 -0.254 0.000 0.987 129 V HN 0.081 nan 8.190 nan 0.000 0.487 130 P HA 0.247 nan 4.420 nan 0.000 0.224 130 P C 0.286 177.672 177.300 0.143 0.000 1.157 130 P CA 1.533 64.658 63.100 0.042 0.000 0.799 130 P CB 0.379 32.035 31.700 -0.073 0.000 0.809 131 A N -0.631 122.213 122.820 0.040 0.000 2.608 131 A HA 0.758 4.739 4.320 -0.566 0.000 0.292 131 A C -0.925 176.640 177.584 -0.031 0.000 1.066 131 A CA -0.643 51.469 52.037 0.124 0.000 0.676 131 A CB 0.983 19.957 19.000 -0.044 0.000 1.277 131 A HN 0.088 nan 8.150 nan 0.000 0.413 132 M N -0.423 119.305 119.600 0.213 0.000 2.813 132 M HA 0.895 5.035 4.480 -0.566 0.000 0.270 132 M C -1.633 174.991 176.300 0.541 0.000 1.267 132 M CA -0.685 54.760 55.300 0.242 0.000 0.822 132 M CB 1.982 34.444 32.600 -0.230 0.000 1.671 132 M HN 1.127 nan 8.290 nan 0.000 0.468 133 Y N -0.087 120.360 120.300 0.245 0.000 2.558 133 Y HA 0.702 4.923 4.550 -0.548 0.000 0.333 133 Y C -2.220 173.686 175.900 0.010 0.000 1.125 133 Y CA -0.757 57.387 58.100 0.073 0.000 1.039 133 Y CB 2.131 40.507 38.460 -0.140 0.000 1.331 133 Y HN 0.659 nan 8.280 nan 0.000 0.456 134 V N 4.563 124.227 119.914 -0.417 0.000 2.487 134 V HA 0.918 4.698 4.120 -0.566 0.000 0.298 134 V C -0.470 175.434 176.094 -0.316 0.000 1.028 134 V CA -0.358 61.803 62.300 -0.232 0.000 0.860 134 V CB 1.160 32.888 31.823 -0.158 0.000 0.991 134 V HN 0.904 nan 8.190 nan 0.000 0.427 135 A N 5.069 127.844 122.820 -0.076 0.000 2.374 135 A HA 0.875 4.856 4.320 -0.566 0.000 0.317 135 A C -0.605 176.950 177.584 -0.049 0.000 1.094 135 A CA -0.748 51.274 52.037 -0.025 0.000 0.765 135 A CB 1.006 20.056 19.000 0.083 0.000 1.268 135 A HN 0.780 nan 8.150 nan 0.000 0.438 136 I N 2.032 122.556 120.570 -0.076 0.000 2.533 136 I HA -0.005 3.826 4.170 -0.566 0.000 0.284 136 I C 1.407 177.456 176.117 -0.114 0.000 1.109 136 I CA 0.067 61.309 61.300 -0.098 0.000 1.412 136 I CB 1.031 38.958 38.000 -0.123 0.000 1.396 136 I HN 0.902 nan 8.210 nan 0.000 0.543 137 Q N 4.606 124.352 119.800 -0.090 0.000 2.077 137 Q HA -0.244 3.756 4.340 -0.566 0.000 0.206 137 Q C 2.257 178.197 176.000 -0.100 0.000 0.989 137 Q CA 2.211 57.970 55.803 -0.074 0.000 0.853 137 Q CB -0.159 28.553 28.738 -0.044 0.000 0.907 137 Q HN 0.911 nan 8.270 nan 0.000 0.418 138 A N 0.074 122.821 122.820 -0.123 0.000 1.969 138 A HA -0.118 3.862 4.320 -0.566 0.000 0.218 138 A C 2.306 179.785 177.584 -0.175 0.000 1.169 138 A CA 1.198 53.161 52.037 -0.123 0.000 0.635 138 A CB -0.535 18.390 19.000 -0.124 0.000 0.810 138 A HN 0.224 nan 8.150 nan 0.000 0.445 139 V N 0.214 119.982 119.914 -0.242 0.000 2.343 139 V HA -0.246 3.534 4.120 -0.566 0.000 0.247 139 V C 2.526 178.261 176.094 -0.598 0.000 1.051 139 V CA 1.840 63.887 62.300 -0.422 0.000 1.036 139 V CB -0.762 30.801 31.823 -0.434 0.000 0.654 139 V HN 0.577 nan 8.190 nan 0.000 0.451 140 L N -0.349 120.648 121.223 -0.377 0.000 2.046 140 L HA -0.156 3.844 4.340 -0.566 0.000 0.208 140 L C 2.622 179.425 176.870 -0.112 0.000 1.077 140 L CA 1.613 56.308 54.840 -0.240 0.000 0.747 140 L CB -0.664 41.326 42.059 -0.114 0.000 0.896 140 L HN 0.290 nan 8.230 nan 0.000 0.432 141 S N -0.010 115.636 115.700 -0.090 0.000 2.383 141 S HA -0.155 3.975 4.470 -0.566 0.000 0.227 141 S C 1.856 176.449 174.600 -0.012 0.000 1.026 141 S CA 1.077 59.262 58.200 -0.024 0.000 0.981 141 S CB -0.239 62.948 63.200 -0.020 0.000 0.818 141 S HN 0.230 nan 8.310 nan 0.000 0.472 142 L N 0.692 121.877 121.223 -0.063 0.000 2.046 142 L HA -0.079 3.921 4.340 -0.566 0.000 0.208 142 L C 1.927 178.863 176.870 0.111 0.000 1.077 142 L CA 1.752 56.588 54.840 -0.006 0.000 0.747 142 L CB -0.681 41.344 42.059 -0.056 0.000 0.896 142 L HN 0.252 nan 8.230 nan 0.000 0.432 143 Y N -0.187 120.093 120.300 -0.034 0.000 2.224 143 Y HA -0.094 4.235 4.550 -0.368 0.000 0.289 143 Y C 2.601 178.480 175.900 -0.034 0.000 1.146 143 Y CA 0.512 58.584 58.100 -0.047 0.000 1.182 143 Y CB -1.574 36.843 38.460 -0.071 0.000 0.983 143 Y HN 0.297 nan 8.280 nan 0.000 0.524 144 A N -0.342 122.563 122.820 0.141 0.000 2.070 144 A HA -0.142 3.838 4.320 -0.566 0.000 0.220 144 A C 2.299 179.926 177.584 0.072 0.000 1.159 144 A CA 1.760 53.850 52.037 0.089 0.000 0.656 144 A CB -0.829 18.220 19.000 0.081 0.000 0.800 144 A HN 0.438 nan 8.150 nan 0.000 0.453 145 S N -1.924 113.818 115.700 0.070 0.000 2.575 145 S HA 0.390 4.520 4.470 -0.566 0.000 0.215 145 S C 1.220 175.849 174.600 0.047 0.000 0.966 145 S CA 0.943 59.176 58.200 0.054 0.000 0.911 145 S CB -0.346 62.883 63.200 0.048 0.000 0.780 145 S HN 1.920 nan 8.310 nan 0.000 0.514 146 G N 2.243 111.073 108.800 0.051 0.000 2.182 146 G HA2 -0.218 3.403 3.960 -0.566 0.000 0.248 146 G HA3 -0.218 3.403 3.960 -0.566 0.000 0.248 146 G C -0.108 174.805 174.900 0.023 0.000 1.042 146 G CA 0.096 45.210 45.100 0.023 0.000 0.775 146 G HN 0.922 nan 8.290 nan 0.000 0.501 147 R N -2.022 118.511 120.500 0.056 0.000 2.799 147 R HA 0.788 4.788 4.340 -0.566 0.000 0.270 147 R C 0.487 176.850 176.300 0.105 0.000 1.010 147 R CA -0.124 56.004 56.100 0.047 0.000 0.916 147 R CB 0.725 31.047 30.300 0.036 0.000 1.228 147 R HN 0.531 nan 8.270 nan 0.000 0.469 148 T N -3.408 111.182 114.554 0.060 0.000 3.040 148 T HA 0.212 4.222 4.350 -0.566 0.000 0.266 148 T C -0.098 174.617 174.700 0.024 0.000 1.005 148 T CA -0.007 62.155 62.100 0.105 0.000 0.906 148 T CB 0.295 69.195 68.868 0.053 0.000 1.082 148 T HN 0.514 nan 8.240 nan 0.000 0.531 149 T N 1.126 115.675 114.554 -0.008 0.000 2.848 149 T HA 0.740 4.751 4.350 -0.566 0.000 0.285 149 T C -0.210 174.508 174.700 0.030 0.000 0.995 149 T CA -0.206 61.885 62.100 -0.015 0.000 0.970 149 T CB 1.571 70.384 68.868 -0.091 0.000 0.976 149 T HN 0.736 nan 8.240 nan 0.000 0.441 150 G N 1.540 110.365 108.800 0.043 0.000 2.321 150 G HA2 0.411 4.032 3.960 -0.566 0.000 0.298 150 G HA3 0.411 4.032 3.960 -0.566 0.000 0.298 150 G C -2.084 172.820 174.900 0.006 0.000 1.385 150 G CA -0.888 44.231 45.100 0.032 0.000 0.856 150 G HN 0.853 nan 8.290 nan 0.000 0.584 151 I N 0.892 121.459 120.570 -0.006 0.000 2.362 151 I HA 0.653 4.483 4.170 -0.566 0.000 0.289 151 I C -0.447 175.658 176.117 -0.020 0.000 0.994 151 I CA -1.027 60.254 61.300 -0.032 0.000 1.158 151 I CB 1.417 39.380 38.000 -0.062 0.000 1.315 151 I HN 0.330 nan 8.210 nan 0.000 0.451 152 V N 7.955 127.850 119.914 -0.032 0.000 2.509 152 V HA 0.263 4.043 4.120 -0.566 0.000 0.284 152 V C -0.175 175.911 176.094 -0.013 0.000 1.047 152 V CA -0.614 61.674 62.300 -0.020 0.000 0.952 152 V CB 1.548 33.348 31.823 -0.037 0.000 0.988 152 V HN 0.556 nan 8.190 nan 0.000 0.469 153 L N 4.857 126.081 121.223 0.000 0.000 2.262 153 L HA 0.576 4.577 4.340 -0.566 0.000 0.288 153 L C -0.498 176.374 176.870 0.003 0.000 1.035 153 L CA 0.261 55.102 54.840 0.000 0.000 0.820 153 L CB 1.115 43.175 42.059 0.003 0.000 1.204 153 L HN 0.654 nan 8.230 nan 0.000 0.424 154 D N 3.279 123.686 120.400 0.011 0.000 2.453 154 D HA 0.288 4.588 4.640 -0.566 0.000 0.238 154 D C -1.350 174.957 176.300 0.011 0.000 1.088 154 D CA 0.022 54.031 54.000 0.016 0.000 0.854 154 D CB 1.542 42.360 40.800 0.031 0.000 1.076 154 D HN 0.438 nan 8.370 nan 0.000 0.533 155 S N 2.444 118.140 115.700 -0.006 0.000 2.530 155 S HA 0.728 4.859 4.470 -0.566 0.000 0.322 155 S C 0.279 174.870 174.600 -0.015 0.000 1.085 155 S CA -0.424 57.764 58.200 -0.019 0.000 1.096 155 S CB 0.945 64.130 63.200 -0.025 0.000 0.988 155 S HN 0.548 nan 8.310 nan 0.000 0.466 156 G N 3.067 111.858 108.800 -0.015 0.000 3.434 156 G HA2 0.236 3.856 3.960 -0.566 0.000 0.197 156 G HA3 0.236 3.856 3.960 -0.566 0.000 0.197 156 G C 0.212 175.102 174.900 -0.017 0.000 1.559 156 G CA 0.072 45.163 45.100 -0.016 0.000 0.852 156 G HN 0.614 nan 8.290 nan 0.000 0.682 157 D N -1.570 118.823 120.400 -0.012 0.000 2.490 157 D HA 0.159 4.459 4.640 -0.566 0.000 0.244 157 D C 2.151 178.439 176.300 -0.021 0.000 0.979 157 D CA 1.181 55.177 54.000 -0.007 0.000 0.924 157 D CB 0.152 40.958 40.800 0.010 0.000 1.075 157 D HN 0.376 nan 8.370 nan 0.000 0.488 158 G N -0.335 108.449 108.800 -0.026 0.000 3.062 158 G HA2 0.370 3.991 3.960 -0.566 0.000 0.228 158 G HA3 0.370 3.991 3.960 -0.566 0.000 0.228 158 G C -0.266 174.592 174.900 -0.071 0.000 1.094 158 G CA 0.096 45.164 45.100 -0.054 0.000 0.782 158 G HN 0.211 nan 8.290 nan 0.000 0.541 159 V N -0.325 119.549 119.914 -0.066 0.000 3.120 159 V HA 0.730 4.510 4.120 -0.566 0.000 0.303 159 V C -1.519 174.500 176.094 -0.125 0.000 1.238 159 V CA -0.406 61.821 62.300 -0.122 0.000 1.008 159 V CB 2.423 34.182 31.823 -0.107 0.000 1.064 159 V HN 0.010 nan 8.190 nan 0.000 0.434 160 T N 3.637 118.056 114.554 -0.224 0.000 2.881 160 T HA 0.715 4.725 4.350 -0.566 0.000 0.290 160 T C -1.413 173.098 174.700 -0.316 0.000 1.000 160 T CA -0.263 61.729 62.100 -0.180 0.000 0.978 160 T CB 1.129 69.906 68.868 -0.152 0.000 0.997 160 T HN 0.816 nan 8.240 nan 0.000 0.443 161 H N 1.241 120.271 119.070 -0.067 0.000 2.747 161 H HA 0.540 4.758 4.556 -0.564 0.000 0.371 161 H C -0.631 174.653 175.328 -0.074 0.000 1.161 161 H CA -0.840 55.166 56.048 -0.071 0.000 1.167 161 H CB 1.319 31.039 29.762 -0.069 0.000 1.732 161 H HN 0.479 nan 8.280 nan 0.000 0.544 162 N N 0.817 119.554 118.700 0.061 0.000 2.446 162 N HA 0.451 4.851 4.740 -0.566 0.000 0.265 162 N C -1.521 173.975 175.510 -0.024 0.000 0.975 162 N CA -0.561 52.487 53.050 -0.003 0.000 0.928 162 N CB 2.117 40.582 38.487 -0.037 0.000 1.160 162 N HN 0.133 nan 8.380 nan 0.000 0.495 163 V N 3.262 123.145 119.914 -0.051 0.000 2.380 163 V HA 0.463 4.243 4.120 -0.566 0.000 0.286 163 V C -2.259 173.772 176.094 -0.105 0.000 1.015 163 V CA -1.644 60.596 62.300 -0.099 0.000 0.834 163 V CB 1.410 33.161 31.823 -0.120 0.000 1.009 163 V HN 0.594 nan 8.190 nan 0.000 0.428 164 P HA 0.541 nan 4.420 nan 0.000 0.285 164 P C -0.835 176.408 177.300 -0.095 0.000 1.259 164 P CA -0.216 62.823 63.100 -0.103 0.000 0.794 164 P CB 1.592 33.216 31.700 -0.127 0.000 0.940 165 I N 3.375 123.929 120.570 -0.028 0.000 2.534 165 I HA 0.312 4.142 4.170 -0.566 0.000 0.288 165 I C -0.985 175.211 176.117 0.131 0.000 1.077 165 I CA -0.867 60.435 61.300 0.003 0.000 1.051 165 I CB 2.115 40.091 38.000 -0.041 0.000 1.234 165 I HN 0.267 nan 8.210 nan 0.000 0.425 166 Y N 5.304 125.635 120.300 0.052 0.000 2.326 166 Y HA 0.320 4.538 4.550 -0.553 0.000 0.331 166 Y C 0.238 176.212 175.900 0.123 0.000 0.962 166 Y CA -0.768 57.384 58.100 0.087 0.000 1.167 166 Y CB 1.015 39.537 38.460 0.103 0.000 1.148 166 Y HN 0.675 nan 8.280 nan 0.000 0.463 167 E N 4.130 124.148 120.200 -0.303 0.000 2.269 167 E HA -0.285 3.726 4.350 -0.566 0.000 0.223 167 E C 1.097 177.719 176.600 0.038 0.000 1.244 167 E CA 0.927 57.220 56.400 -0.177 0.000 0.713 167 E CB -1.304 28.244 29.700 -0.253 0.000 1.178 167 E HN 1.207 nan 8.360 nan 0.000 0.370 168 G N -0.466 108.395 108.800 0.102 0.000 2.225 168 G HA2 -0.399 3.222 3.960 -0.566 0.000 0.254 168 G HA3 -0.399 3.222 3.960 -0.566 0.000 0.254 168 G C -0.194 174.804 174.900 0.162 0.000 0.988 168 G CA 0.395 45.595 45.100 0.168 0.000 0.625 168 G HN 0.475 nan 8.290 nan 0.000 0.527 169 Y N 2.198 122.526 120.300 0.047 0.000 2.341 169 Y HA 0.670 4.877 4.550 -0.573 0.000 0.340 169 Y C 0.420 176.338 175.900 0.030 0.000 0.997 169 Y CA -0.854 57.275 58.100 0.047 0.000 1.149 169 Y CB 0.872 39.382 38.460 0.082 0.000 1.171 169 Y HN 0.610 nan 8.280 nan 0.000 0.494 170 A N 7.125 129.677 122.820 -0.446 0.000 2.401 170 A HA 0.433 4.413 4.320 -0.566 0.000 0.259 170 A C -0.838 176.274 177.584 -0.787 0.000 1.103 170 A CA -0.565 51.202 52.037 -0.450 0.000 0.789 170 A CB -0.090 18.713 19.000 -0.328 0.000 1.035 170 A HN 0.869 nan 8.150 nan 0.000 0.491 171 L N 4.819 125.744 121.223 -0.497 0.000 2.282 171 L HA 0.249 4.249 4.340 -0.566 0.000 0.287 171 L C -1.553 175.050 176.870 -0.445 0.000 1.075 171 L CA -1.607 52.964 54.840 -0.449 0.000 0.839 171 L CB 1.394 43.271 42.059 -0.304 0.000 1.219 171 L HN 0.554 nan 8.230 nan 0.000 0.434 172 P HA -0.183 nan 4.420 nan 0.000 0.217 172 P C 1.315 178.528 177.300 -0.146 0.000 1.150 172 P CA 1.253 64.249 63.100 -0.174 0.000 0.832 172 P CB -0.089 31.575 31.700 -0.060 0.000 0.787 173 H N -0.937 118.103 119.070 -0.050 0.000 2.545 173 H HA 0.218 4.435 4.556 -0.566 0.000 0.282 173 H C 1.095 176.395 175.328 -0.047 0.000 1.020 173 H CA 1.258 57.285 56.048 -0.036 0.000 1.243 173 H CB -0.519 29.231 29.762 -0.020 0.000 1.377 173 H HN 0.063 nan 8.280 nan 0.000 0.581 174 A N 1.183 123.652 122.820 -0.586 0.000 2.430 174 A HA 0.307 4.287 4.320 -0.566 0.000 0.243 174 A C 0.881 178.335 177.584 -0.217 0.000 1.254 174 A CA -0.527 51.300 52.037 -0.351 0.000 0.914 174 A CB -0.016 18.733 19.000 -0.418 0.000 0.998 174 A HN 0.208 nan 8.150 nan 0.000 0.515 175 I N 1.790 122.246 120.570 -0.190 0.000 2.588 175 I HA 0.141 3.971 4.170 -0.566 0.000 0.283 175 I C -0.150 175.942 176.117 -0.042 0.000 1.119 175 I CA 0.303 61.538 61.300 -0.108 0.000 1.419 175 I CB 0.896 38.829 38.000 -0.112 0.000 1.394 175 I HN 0.206 nan 8.210 nan 0.000 0.562 176 M N 6.860 126.455 119.600 -0.008 0.000 2.383 176 M HA 0.444 4.584 4.480 -0.566 0.000 0.325 176 M C -0.501 175.807 176.300 0.014 0.000 1.092 176 M CA -0.483 54.810 55.300 -0.013 0.000 0.961 176 M CB 1.781 34.351 32.600 -0.050 0.000 1.672 176 M HN 0.518 nan 8.290 nan 0.000 0.438 177 R N 2.798 123.264 120.500 -0.056 0.000 2.480 177 R HA 0.694 4.695 4.340 -0.566 0.000 0.306 177 R C -1.929 174.223 176.300 -0.247 0.000 0.958 177 R CA -0.698 55.240 56.100 -0.269 0.000 0.861 177 R CB 1.478 31.670 30.300 -0.181 0.000 1.171 177 R HN 0.628 nan 8.270 nan 0.000 0.445 178 L N 4.186 125.229 121.223 -0.300 0.000 2.343 178 L HA 0.407 4.407 4.340 -0.566 0.000 0.278 178 L C -1.119 175.625 176.870 -0.209 0.000 0.996 178 L CA -0.223 54.493 54.840 -0.207 0.000 0.831 178 L CB 1.753 43.702 42.059 -0.182 0.000 1.232 178 L HN 0.606 nan 8.230 nan 0.000 0.413 179 D N 6.011 126.313 120.400 -0.164 0.000 2.801 179 D HA 0.271 4.571 4.640 -0.566 0.000 0.232 179 D C -0.790 175.434 176.300 -0.126 0.000 1.128 179 D CA 0.694 54.608 54.000 -0.143 0.000 1.003 179 D CB -0.117 40.614 40.800 -0.115 0.000 1.110 179 D HN 0.464 nan 8.370 nan 0.000 0.477 180 L N 0.238 121.381 121.223 -0.134 0.000 2.505 180 L HA 0.700 4.700 4.340 -0.566 0.000 0.266 180 L C -1.109 175.695 176.870 -0.109 0.000 0.954 180 L CA -0.297 54.471 54.840 -0.120 0.000 0.852 180 L CB 1.451 43.428 42.059 -0.137 0.000 1.282 180 L HN 0.183 nan 8.230 nan 0.000 0.403 181 A N 2.830 125.602 122.820 -0.080 0.000 4.812 181 A HA 0.598 4.578 4.320 -0.566 0.000 0.246 181 A C 0.789 178.364 177.584 -0.015 0.000 0.986 181 A CA 0.201 52.208 52.037 -0.051 0.000 0.616 181 A CB -0.255 18.715 19.000 -0.051 0.000 1.826 181 A HN 0.768 nan 8.150 nan 0.000 0.887 182 G N 0.110 108.914 108.800 0.007 0.000 2.450 182 G HA2 -0.187 3.433 3.960 -0.566 0.000 0.220 182 G HA3 -0.187 3.433 3.960 -0.566 0.000 0.220 182 G C 1.415 176.329 174.900 0.023 0.000 1.130 182 G CA 1.490 46.611 45.100 0.035 0.000 0.760 182 G HN 0.957 nan 8.290 nan 0.000 0.557 183 R N 0.392 120.892 120.500 -0.000 0.000 2.092 183 R HA -0.002 3.999 4.340 -0.566 0.000 0.231 183 R C 1.649 177.945 176.300 -0.007 0.000 1.119 183 R CA 1.674 57.770 56.100 -0.006 0.000 0.970 183 R CB -0.594 29.686 30.300 -0.033 0.000 0.864 183 R HN 0.213 nan 8.270 nan 0.000 0.440 184 D N 1.438 121.827 120.400 -0.018 0.000 2.117 184 D HA -0.090 4.210 4.640 -0.566 0.000 0.198 184 D C 2.181 178.503 176.300 0.037 0.000 0.982 184 D CA 1.147 55.139 54.000 -0.013 0.000 0.828 184 D CB -0.029 40.740 40.800 -0.052 0.000 0.967 184 D HN 0.273 nan 8.370 nan 0.000 0.464 185 L N 0.893 122.144 121.223 0.046 0.000 2.083 185 L HA -0.133 3.867 4.340 -0.566 0.000 0.209 185 L C 2.625 179.558 176.870 0.105 0.000 1.083 185 L CA 1.045 55.947 54.840 0.102 0.000 0.752 185 L CB -0.731 41.392 42.059 0.106 0.000 0.899 185 L HN 0.015 nan 8.230 nan 0.000 0.433 186 T N -0.837 113.754 114.554 0.062 0.000 2.746 186 T HA -0.162 3.848 4.350 -0.566 0.000 0.267 186 T C 1.448 176.162 174.700 0.024 0.000 1.039 186 T CA 1.419 63.535 62.100 0.026 0.000 1.142 186 T CB -0.200 68.677 68.868 0.015 0.000 0.866 186 T HN 0.306 nan 8.240 nan 0.000 0.444 187 D N 0.079 120.506 120.400 0.045 0.000 2.144 187 D HA -0.084 4.216 4.640 -0.566 0.000 0.199 187 D C 1.685 178.043 176.300 0.097 0.000 0.984 187 D CA 0.939 54.971 54.000 0.053 0.000 0.834 187 D CB -0.359 40.468 40.800 0.046 0.000 0.955 187 D HN 0.395 nan 8.370 nan 0.000 0.465 188 Y N 1.076 121.362 120.300 -0.022 0.000 2.200 188 Y HA -0.104 4.106 4.550 -0.566 0.000 0.290 188 Y C 2.086 177.968 175.900 -0.030 0.000 1.137 188 Y CA 0.686 58.775 58.100 -0.019 0.000 1.163 188 Y CB -0.484 37.971 38.460 -0.009 0.000 0.988 188 Y HN -0.090 nan 8.280 nan 0.000 0.518 189 L N 0.040 121.211 121.223 -0.087 0.000 2.083 189 L HA -0.224 3.776 4.340 -0.566 0.000 0.209 189 L C 2.179 178.931 176.870 -0.196 0.000 1.083 189 L CA 1.826 56.541 54.840 -0.208 0.000 0.752 189 L CB -0.669 41.300 42.059 -0.149 0.000 0.899 189 L HN 0.297 nan 8.230 nan 0.000 0.433 190 M N -0.919 118.609 119.600 -0.119 0.000 2.080 190 M HA -0.233 3.907 4.480 -0.566 0.000 0.260 190 M C 2.255 178.553 176.300 -0.003 0.000 1.068 190 M CA 1.952 57.218 55.300 -0.057 0.000 1.109 190 M CB -0.413 32.200 32.600 0.021 0.000 1.342 190 M HN 0.093 nan 8.290 nan 0.000 0.405 191 K N 1.595 121.973 120.400 -0.037 0.000 2.057 191 K HA -0.120 3.861 4.320 -0.566 0.000 0.207 191 K C 1.594 178.135 176.600 -0.097 0.000 1.049 191 K CA 1.529 57.795 56.287 -0.034 0.000 0.931 191 K CB -0.709 31.790 32.500 -0.001 0.000 0.714 191 K HN 0.582 nan 8.250 nan 0.000 0.440 192 I N -2.170 118.253 120.570 -0.246 0.000 2.546 192 I HA -0.101 3.729 4.170 -0.566 0.000 0.255 192 I C 1.737 177.784 176.117 -0.117 0.000 1.163 192 I CA 1.066 62.209 61.300 -0.261 0.000 1.457 192 I CB -0.262 37.451 38.000 -0.479 0.000 1.092 192 I HN -0.012 nan 8.210 nan 0.000 0.434 193 L N 1.072 122.267 121.223 -0.046 0.000 2.156 193 L HA -0.083 3.917 4.340 -0.566 0.000 0.208 193 L C 2.525 179.543 176.870 0.246 0.000 1.095 193 L CA 1.350 56.273 54.840 0.138 0.000 0.770 193 L CB -0.676 41.464 42.059 0.135 0.000 0.914 193 L HN 0.276 nan 8.230 nan 0.000 0.439 194 T N -0.944 113.714 114.554 0.173 0.000 2.995 194 T HA -0.132 3.879 4.350 -0.566 0.000 0.269 194 T C 1.604 176.320 174.700 0.027 0.000 1.091 194 T CA 0.831 63.010 62.100 0.131 0.000 1.128 194 T CB -0.094 68.841 68.868 0.113 0.000 0.891 194 T HN 0.395 nan 8.240 nan 0.000 0.492 195 E N 1.037 121.228 120.200 -0.015 0.000 2.153 195 E HA -0.068 3.942 4.350 -0.566 0.000 0.194 195 E C 2.266 178.811 176.600 -0.090 0.000 0.988 195 E CA 0.695 57.062 56.400 -0.055 0.000 0.811 195 E CB -0.051 29.605 29.700 -0.074 0.000 0.746 195 E HN 0.330 nan 8.360 nan 0.000 0.466 196 R N -0.672 119.750 120.500 -0.131 0.000 2.323 196 R HA 0.001 4.001 4.340 -0.566 0.000 0.198 196 R C 1.048 177.134 176.300 -0.356 0.000 0.988 196 R CA 0.658 56.605 56.100 -0.254 0.000 1.041 196 R CB 0.475 30.551 30.300 -0.374 0.000 0.926 196 R HN 0.322 nan 8.270 nan 0.000 0.476 197 G N -0.529 108.127 108.800 -0.241 0.000 2.184 197 G HA2 -0.247 3.374 3.960 -0.566 0.000 0.206 197 G HA3 -0.247 3.374 3.960 -0.566 0.000 0.206 197 G C -0.137 174.680 174.900 -0.138 0.000 0.995 197 G CA -0.432 44.552 45.100 -0.193 0.000 0.651 197 G HN 0.157 nan 8.290 nan 0.000 0.511 198 Y N 0.854 121.154 120.300 -0.001 0.000 2.260 198 Y HA 0.680 4.890 4.550 -0.566 0.000 0.339 198 Y C 1.037 176.875 175.900 -0.104 0.000 1.317 198 Y CA -0.634 57.436 58.100 -0.050 0.000 1.514 198 Y CB 1.189 39.706 38.460 0.094 0.000 1.382 198 Y HN 0.139 nan 8.280 nan 0.000 0.581 199 S N 1.181 116.807 115.700 -0.124 0.000 2.746 199 S HA 0.550 4.680 4.470 -0.566 0.000 0.273 199 S C -1.750 172.625 174.600 -0.374 0.000 1.172 199 S CA -0.513 57.597 58.200 -0.149 0.000 1.116 199 S CB -0.706 62.427 63.200 -0.112 0.000 1.057 199 S HN 0.410 nan 8.310 nan 0.000 0.483 200 F N 4.386 124.354 119.950 0.031 0.000 2.366 200 F HA 0.391 4.579 4.527 -0.566 0.000 0.366 200 F C 0.952 176.754 175.800 0.004 0.000 1.096 200 F CA -0.552 57.452 58.000 0.007 0.000 1.060 200 F CB 1.748 40.741 39.000 -0.011 0.000 1.282 200 F HN 0.442 nan 8.300 nan 0.000 0.450 201 V N -1.659 118.326 119.914 0.118 0.000 3.245 201 V HA 0.149 3.929 4.120 -0.566 0.000 0.246 201 V C 0.827 176.958 176.094 0.061 0.000 1.487 201 V CA 0.544 62.889 62.300 0.076 0.000 1.154 201 V CB 0.171 32.017 31.823 0.038 0.000 0.971 201 V HN 0.517 nan 8.190 nan 0.000 0.443 202 T N -1.266 113.319 114.554 0.052 0.000 2.698 202 T HA 0.204 4.214 4.350 -0.566 0.000 0.295 202 T C 1.199 175.930 174.700 0.052 0.000 1.007 202 T CA 0.966 63.090 62.100 0.041 0.000 0.980 202 T CB 0.699 69.583 68.868 0.027 0.000 1.036 202 T HN 0.286 nan 8.240 nan 0.000 0.526 203 T N 0.978 115.555 114.554 0.039 0.000 2.708 203 T HA -0.022 3.988 4.350 -0.566 0.000 0.266 203 T C 2.399 177.128 174.700 0.049 0.000 1.037 203 T CA 1.436 63.561 62.100 0.040 0.000 1.146 203 T CB -0.954 67.930 68.868 0.028 0.000 0.865 203 T HN 0.774 nan 8.240 nan 0.000 0.435 204 A N 1.472 124.321 122.820 0.047 0.000 1.933 204 A HA -0.151 3.829 4.320 -0.566 0.000 0.218 204 A C 2.157 179.794 177.584 0.089 0.000 1.175 204 A CA 1.749 53.820 52.037 0.057 0.000 0.628 204 A CB -0.543 18.485 19.000 0.046 0.000 0.814 204 A HN 0.580 nan 8.150 nan 0.000 0.444 205 E N -0.960 119.307 120.200 0.113 0.000 2.150 205 E HA -0.167 3.843 4.350 -0.566 0.000 0.193 205 E C 2.231 178.933 176.600 0.170 0.000 0.985 205 E CA 1.033 57.562 56.400 0.215 0.000 0.814 205 E CB -0.129 29.718 29.700 0.244 0.000 0.752 205 E HN 0.640 nan 8.360 nan 0.000 0.466 206 R N 1.014 121.574 120.500 0.100 0.000 2.092 206 R HA -0.154 3.846 4.340 -0.566 0.000 0.231 206 R C 1.854 178.170 176.300 0.027 0.000 1.119 206 R CA 1.211 57.342 56.100 0.052 0.000 0.970 206 R CB 0.135 30.464 30.300 0.049 0.000 0.864 206 R HN 0.016 nan 8.270 nan 0.000 0.440 207 E N 0.728 120.955 120.200 0.044 0.000 2.077 207 E HA -0.186 3.824 4.350 -0.566 0.000 0.193 207 E C 2.033 178.652 176.600 0.031 0.000 0.989 207 E CA 1.232 57.655 56.400 0.037 0.000 0.800 207 E CB -0.204 29.525 29.700 0.048 0.000 0.746 207 E HN 0.468 nan 8.360 nan 0.000 0.452 208 I N 0.463 121.064 120.570 0.052 0.000 2.179 208 I HA -0.254 3.576 4.170 -0.566 0.000 0.242 208 I C 2.409 178.448 176.117 -0.130 0.000 1.088 208 I CA 0.843 62.171 61.300 0.047 0.000 1.357 208 I CB -0.311 37.780 38.000 0.151 0.000 1.051 208 I HN -0.068 nan 8.210 nan 0.000 0.409 209 V N 0.693 120.488 119.914 -0.198 0.000 2.407 209 V HA -0.281 3.500 4.120 -0.566 0.000 0.248 209 V C 2.603 178.576 176.094 -0.202 0.000 1.055 209 V CA 1.889 63.986 62.300 -0.338 0.000 1.049 209 V CB -0.824 30.783 31.823 -0.361 0.000 0.662 209 V HN 0.409 nan 8.190 nan 0.000 0.455 210 R N 0.182 120.623 120.500 -0.099 0.000 2.105 210 R HA -0.246 3.754 4.340 -0.566 0.000 0.239 210 R C 2.084 178.353 176.300 -0.052 0.000 1.135 210 R CA 2.281 58.350 56.100 -0.051 0.000 0.967 210 R CB -0.381 29.911 30.300 -0.013 0.000 0.861 210 R HN 0.598 nan 8.270 nan 0.000 0.442 211 D N -0.105 120.267 120.400 -0.047 0.000 2.117 211 D HA -0.112 4.188 4.640 -0.566 0.000 0.198 211 D C 1.847 178.103 176.300 -0.072 0.000 0.982 211 D CA 1.269 55.268 54.000 -0.002 0.000 0.828 211 D CB 0.032 40.894 40.800 0.103 0.000 0.967 211 D HN 0.289 nan 8.370 nan 0.000 0.464 212 I N 0.302 120.689 120.570 -0.304 0.000 2.179 212 I HA -0.246 3.585 4.170 -0.566 0.000 0.242 212 I C 2.497 178.515 176.117 -0.165 0.000 1.088 212 I CA 1.037 62.073 61.300 -0.441 0.000 1.357 212 I CB -0.303 37.276 38.000 -0.701 0.000 1.051 212 I HN 0.047 nan 8.210 nan 0.000 0.409 213 K N 1.280 121.611 120.400 -0.115 0.000 2.009 213 K HA -0.241 3.739 4.320 -0.566 0.000 0.210 213 K C 1.906 178.543 176.600 0.062 0.000 1.049 213 K CA 1.927 58.222 56.287 0.014 0.000 0.929 213 K CB -0.083 32.438 32.500 0.035 0.000 0.714 213 K HN 0.370 nan 8.250 nan 0.000 0.440 214 E N -0.109 120.090 120.200 -0.001 0.000 2.208 214 E HA -0.132 3.878 4.350 -0.566 0.000 0.193 214 E C 1.837 178.438 176.600 0.002 0.000 0.988 214 E CA 0.924 57.302 56.400 -0.037 0.000 0.828 214 E CB 0.197 29.870 29.700 -0.046 0.000 0.763 214 E HN 0.304 nan 8.360 nan 0.000 0.478 215 K N -0.147 120.278 120.400 0.041 0.000 2.276 215 K HA 0.136 4.117 4.320 -0.566 0.000 0.198 215 K C 1.637 178.299 176.600 0.104 0.000 1.052 215 K CA 0.419 56.752 56.287 0.077 0.000 0.984 215 K CB 0.536 33.113 32.500 0.129 0.000 0.836 215 K HN 0.043 nan 8.250 nan 0.000 0.490 216 L N -0.177 121.113 121.223 0.111 0.000 2.878 216 L HA 0.207 4.208 4.340 -0.566 0.000 0.253 216 L C 0.396 177.405 176.870 0.232 0.000 1.135 216 L CA -0.426 54.505 54.840 0.153 0.000 0.943 216 L CB 0.860 42.988 42.059 0.115 0.000 1.307 216 L HN 0.043 nan 8.230 nan 0.000 0.545 217 C N 0.657 120.102 119.300 0.242 0.000 2.595 217 C HA 0.403 4.523 4.460 -0.566 0.000 0.384 217 C C 0.009 175.287 174.990 0.480 0.000 1.289 217 C CA -0.326 58.869 59.018 0.296 0.000 2.372 217 C CB -0.135 27.778 27.740 0.288 0.000 2.593 217 C HN 0.407 nan 8.230 nan 0.000 0.639 218 Y N -1.742 118.707 120.300 0.249 0.000 2.656 218 Y HA 0.678 4.888 4.550 -0.567 0.000 0.334 218 Y C -1.226 174.769 175.900 0.158 0.000 1.179 218 Y CA -1.326 56.918 58.100 0.240 0.000 1.050 218 Y CB 0.425 38.991 38.460 0.177 0.000 1.308 218 Y HN 0.269 nan 8.280 nan 0.000 0.456 219 V N 2.855 122.921 119.914 0.253 0.000 2.383 219 V HA 0.714 4.494 4.120 -0.566 0.000 0.275 219 V C 0.476 176.654 176.094 0.140 0.000 1.036 219 V CA -0.265 62.094 62.300 0.099 0.000 0.889 219 V CB 0.645 32.550 31.823 0.136 0.000 0.985 219 V HN 1.022 nan 8.190 nan 0.000 0.459 220 A N 4.115 126.930 122.820 -0.008 0.000 2.351 220 A HA 0.455 4.435 4.320 -0.566 0.000 0.257 220 A C 0.895 178.417 177.584 -0.102 0.000 1.087 220 A CA -0.302 51.702 52.037 -0.056 0.000 0.798 220 A CB 0.363 19.187 19.000 -0.293 0.000 1.033 220 A HN 0.849 nan 8.150 nan 0.000 0.488 221 L N 0.415 121.581 121.223 -0.095 0.000 2.217 221 L HA 0.082 4.082 4.340 -0.566 0.000 0.211 221 L C 0.396 177.174 176.870 -0.153 0.000 1.107 221 L CA 1.867 56.633 54.840 -0.124 0.000 0.783 221 L CB -0.066 41.942 42.059 -0.085 0.000 0.919 221 L HN 0.784 nan 8.230 nan 0.000 0.442 222 D N -2.190 118.130 120.400 -0.133 0.000 2.763 222 D HA -0.014 4.286 4.640 -0.566 0.000 0.235 222 D C 0.357 176.627 176.300 -0.050 0.000 1.334 222 D CA -0.451 53.493 54.000 -0.093 0.000 0.950 222 D CB 1.008 41.759 40.800 -0.082 0.000 1.433 222 D HN -0.010 nan 8.370 nan 0.000 0.580 223 F N 3.843 123.738 119.950 -0.092 0.000 2.126 223 F HA -0.166 4.022 4.527 -0.566 0.000 0.299 223 F C 1.685 177.522 175.800 0.061 0.000 1.096 223 F CA 1.789 59.803 58.000 0.024 0.000 1.255 223 F CB 0.424 39.505 39.000 0.136 0.000 0.997 223 F HN 0.391 nan 8.300 nan 0.000 0.479 224 E N 0.062 120.300 120.200 0.064 0.000 2.112 224 E HA -0.118 3.892 4.350 -0.566 0.000 0.190 224 E C 1.798 178.336 176.600 -0.103 0.000 0.979 224 E CA 1.164 57.549 56.400 -0.026 0.000 0.814 224 E CB -0.452 29.298 29.700 0.083 0.000 0.762 224 E HN 0.353 nan 8.360 nan 0.000 0.460 225 N N 0.363 119.006 118.700 -0.095 0.000 2.270 225 N HA -0.122 4.279 4.740 -0.566 0.000 0.181 225 N C 1.538 176.946 175.510 -0.170 0.000 1.016 225 N CA 0.875 53.860 53.050 -0.108 0.000 0.870 225 N CB -0.055 38.381 38.487 -0.086 0.000 0.979 225 N HN 0.090 nan 8.380 nan 0.000 0.431 226 E N 0.136 120.162 120.200 -0.290 0.000 2.072 226 E HA -0.035 3.975 4.350 -0.566 0.000 0.191 226 E C 1.650 178.066 176.600 -0.307 0.000 0.985 226 E CA 0.970 57.091 56.400 -0.465 0.000 0.801 226 E CB -0.012 29.058 29.700 -1.050 0.000 0.750 226 E HN 0.171 nan 8.360 nan 0.000 0.452 227 M N -0.126 119.333 119.600 -0.234 0.000 2.159 227 M HA -0.085 4.055 4.480 -0.566 0.000 0.263 227 M C 2.295 178.568 176.300 -0.046 0.000 1.063 227 M CA 1.580 56.843 55.300 -0.061 0.000 1.110 227 M CB -1.124 31.344 32.600 -0.220 0.000 1.374 227 M HN 0.237 nan 8.290 nan 0.000 0.411 228 A N -0.342 122.432 122.820 -0.076 0.000 1.969 228 A HA -0.083 3.897 4.320 -0.566 0.000 0.218 228 A C 2.256 179.819 177.584 -0.035 0.000 1.169 228 A CA 1.847 53.856 52.037 -0.046 0.000 0.635 228 A CB -0.886 18.086 19.000 -0.046 0.000 0.810 228 A HN 0.484 nan 8.150 nan 0.000 0.445 229 T N -0.060 114.465 114.554 -0.049 0.000 3.023 229 T HA 0.185 4.195 4.350 -0.566 0.000 0.266 229 T C 2.140 176.839 174.700 -0.001 0.000 1.093 229 T CA 0.841 62.920 62.100 -0.034 0.000 1.129 229 T CB -0.217 68.615 68.868 -0.059 0.000 0.899 229 T HN 0.560 nan 8.240 nan 0.000 0.491 230 A N 1.888 124.724 122.820 0.027 0.000 1.917 230 A HA -0.025 3.955 4.320 -0.566 0.000 0.219 230 A C 2.646 180.257 177.584 0.045 0.000 1.182 230 A CA 1.984 54.066 52.037 0.074 0.000 0.633 230 A CB -1.168 17.909 19.000 0.127 0.000 0.819 230 A HN 0.517 nan 8.150 nan 0.000 0.448 231 A N -0.046 122.788 122.820 0.024 0.000 1.908 231 A HA -0.098 3.882 4.320 -0.566 0.000 0.218 231 A C 2.323 179.916 177.584 0.015 0.000 1.181 231 A CA 2.419 54.466 52.037 0.016 0.000 0.627 231 A CB -0.779 18.225 19.000 0.006 0.000 0.818 231 A HN 1.063 nan 8.150 nan 0.000 0.445 232 S N -1.158 114.549 115.700 0.011 0.000 2.556 232 S HA 0.244 4.374 4.470 -0.566 0.000 0.216 232 S C 0.769 175.376 174.600 0.011 0.000 0.970 232 S CA 0.377 58.582 58.200 0.008 0.000 0.912 232 S CB -0.367 62.834 63.200 0.001 0.000 0.790 232 S HN 0.414 nan 8.310 nan 0.000 0.504 233 S N 2.187 117.898 115.700 0.018 0.000 2.537 233 S HA 0.187 4.318 4.470 -0.566 0.000 0.286 233 S C 1.067 175.681 174.600 0.023 0.000 1.299 233 S CA -0.187 58.025 58.200 0.020 0.000 1.067 233 S CB 0.374 63.596 63.200 0.037 0.000 0.864 233 S HN 0.504 nan 8.310 nan 0.000 0.494 234 S N 2.871 118.579 115.700 0.014 0.000 2.575 234 S HA 0.056 4.186 4.470 -0.566 0.000 0.215 234 S C 1.274 175.886 174.600 0.020 0.000 0.966 234 S CA 0.193 58.403 58.200 0.016 0.000 0.911 234 S CB 0.153 63.359 63.200 0.009 0.000 0.780 234 S HN 0.817 nan 8.310 nan 0.000 0.514 235 S N 0.343 116.054 115.700 0.020 0.000 2.578 235 S HA 0.273 4.403 4.470 -0.566 0.000 0.228 235 S C 1.283 175.910 174.600 0.045 0.000 1.022 235 S CA -0.319 57.892 58.200 0.019 0.000 0.967 235 S CB -0.265 62.930 63.200 -0.009 0.000 0.914 235 S HN 0.260 nan 8.310 nan 0.000 0.515 236 L N 2.579 123.847 121.223 0.075 0.000 1.976 236 L HA 0.178 4.179 4.340 -0.566 0.000 0.209 236 L C 0.613 177.567 176.870 0.141 0.000 1.071 236 L CA 1.694 56.621 54.840 0.145 0.000 0.746 236 L CB -0.831 41.341 42.059 0.188 0.000 0.890 236 L HN 0.278 nan 8.230 nan 0.000 0.432 237 E N 2.024 122.286 120.200 0.105 0.000 2.417 237 E HA 0.054 4.065 4.350 -0.566 0.000 0.261 237 E C -0.494 176.161 176.600 0.092 0.000 1.000 237 E CA 0.249 56.707 56.400 0.096 0.000 0.919 237 E CB 0.361 30.107 29.700 0.076 0.000 0.955 237 E HN 0.199 nan 8.360 nan 0.000 0.455 238 K N 1.653 122.115 120.400 0.102 0.000 2.375 238 K HA 0.397 4.377 4.320 -0.566 0.000 0.249 238 K C -0.539 176.127 176.600 0.109 0.000 0.942 238 K CA -0.753 55.595 56.287 0.101 0.000 0.806 238 K CB 2.261 34.831 32.500 0.117 0.000 1.227 238 K HN 0.263 nan 8.250 nan 0.000 0.430 239 S N 1.092 116.853 115.700 0.102 0.000 2.578 239 S HA 0.467 4.597 4.470 -0.566 0.000 0.283 239 S C -1.176 173.516 174.600 0.154 0.000 1.195 239 S CA -0.534 57.731 58.200 0.108 0.000 1.050 239 S CB 0.518 63.759 63.200 0.068 0.000 1.012 239 S HN 0.518 nan 8.310 nan 0.000 0.511 240 Y N 1.455 121.759 120.300 0.007 0.000 2.361 240 Y HA 0.331 4.541 4.550 -0.566 0.000 0.328 240 Y C -0.556 175.340 175.900 -0.008 0.000 1.044 240 Y CA -0.557 57.541 58.100 -0.004 0.000 1.085 240 Y CB 1.039 39.487 38.460 -0.019 0.000 1.194 240 Y HN 0.677 nan 8.280 nan 0.000 0.438 241 E N 6.738 126.720 120.200 -0.363 0.000 2.229 241 E HA 0.338 4.348 4.350 -0.566 0.000 0.283 241 E C -0.941 175.526 176.600 -0.222 0.000 1.030 241 E CA -0.363 55.907 56.400 -0.218 0.000 0.836 241 E CB 0.702 30.283 29.700 -0.197 0.000 1.068 241 E HN 0.739 nan 8.360 nan 0.000 0.401 242 L N 5.379 126.613 121.223 0.018 0.000 2.468 242 L HA 0.213 4.213 4.340 -0.566 0.000 0.254 242 L C -1.499 175.391 176.870 0.033 0.000 1.171 242 L CA -1.827 53.078 54.840 0.107 0.000 0.809 242 L CB 0.157 42.291 42.059 0.126 0.000 1.155 242 L HN 0.535 nan 8.230 nan 0.000 0.473 243 P HA -0.140 nan 4.420 nan 0.000 0.222 243 P C 0.401 177.710 177.300 0.013 0.000 1.147 243 P CA 0.935 64.052 63.100 0.029 0.000 0.790 243 P CB -0.006 31.721 31.700 0.046 0.000 0.780 244 D N -2.153 118.255 120.400 0.014 0.000 2.340 244 D HA 0.112 4.412 4.640 -0.566 0.000 0.220 244 D C 1.439 177.738 176.300 -0.002 0.000 1.039 244 D CA 0.501 54.502 54.000 0.002 0.000 0.866 244 D CB -0.862 39.936 40.800 -0.003 0.000 0.913 244 D HN 0.200 nan 8.370 nan 0.000 0.523 245 G N -0.321 108.476 108.800 -0.005 0.000 2.195 245 G HA2 -0.308 3.312 3.960 -0.566 0.000 0.246 245 G HA3 -0.308 3.312 3.960 -0.566 0.000 0.246 245 G C 0.192 175.089 174.900 -0.005 0.000 0.984 245 G CA 0.084 45.178 45.100 -0.010 0.000 0.633 245 G HN 0.470 nan 8.290 nan 0.000 0.525 246 Q N -0.329 119.473 119.800 0.002 0.000 2.417 246 Q HA 0.543 4.543 4.340 -0.566 0.000 0.241 246 Q C -0.196 175.813 176.000 0.015 0.000 1.008 246 Q CA -0.019 55.791 55.803 0.010 0.000 0.901 246 Q CB 1.937 30.680 28.738 0.007 0.000 1.259 246 Q HN 0.215 nan 8.270 nan 0.000 0.489 247 V N 3.293 123.223 119.914 0.027 0.000 2.444 247 V HA 0.402 4.182 4.120 -0.566 0.000 0.294 247 V C -0.089 176.038 176.094 0.054 0.000 1.022 247 V CA -0.615 61.708 62.300 0.037 0.000 0.850 247 V CB 1.209 33.050 31.823 0.031 0.000 0.992 247 V HN 0.601 nan 8.190 nan 0.000 0.426 248 I N 1.513 122.110 120.570 0.044 0.000 2.793 248 I HA 0.757 4.588 4.170 -0.566 0.000 0.313 248 I C -0.013 176.173 176.117 0.115 0.000 0.998 248 I CA -0.230 61.067 61.300 -0.005 0.000 1.140 248 I CB 2.024 39.798 38.000 -0.376 0.000 1.327 248 I HN 0.413 nan 8.210 nan 0.000 0.491 249 T N 4.850 119.532 114.554 0.212 0.000 2.797 249 T HA 0.552 4.562 4.350 -0.566 0.000 0.279 249 T C -0.597 174.209 174.700 0.177 0.000 0.991 249 T CA -0.318 61.885 62.100 0.172 0.000 0.979 249 T CB 1.239 70.198 68.868 0.152 0.000 0.943 249 T HN 0.538 nan 8.240 nan 0.000 0.444 250 I N 2.668 123.308 120.570 0.116 0.000 2.406 250 I HA 0.685 4.516 4.170 -0.566 0.000 0.290 250 I C 0.468 176.630 176.117 0.075 0.000 0.999 250 I CA -0.113 61.234 61.300 0.078 0.000 1.124 250 I CB 1.133 39.148 38.000 0.026 0.000 1.289 250 I HN 0.768 nan 8.210 nan 0.000 0.441 251 G N 4.374 113.200 108.800 0.043 0.000 2.667 251 G HA2 -0.004 3.617 3.960 -0.566 0.000 0.209 251 G HA3 -0.004 3.617 3.960 -0.566 0.000 0.209 251 G C 0.605 175.499 174.900 -0.010 0.000 1.963 251 G CA 0.380 45.513 45.100 0.056 0.000 0.728 251 G HN 0.649 nan 8.290 nan 0.000 0.807 252 N N 1.147 119.774 118.700 -0.122 0.000 2.453 252 N HA -0.007 4.393 4.740 -0.566 0.000 0.183 252 N C 1.405 176.504 175.510 -0.684 0.000 1.041 252 N CA 1.620 54.359 53.050 -0.518 0.000 0.900 252 N CB -0.186 38.042 38.487 -0.431 0.000 0.961 252 N HN 0.427 nan 8.380 nan 0.000 0.443 253 E N 0.467 120.469 120.200 -0.332 0.000 2.265 253 E HA -0.055 3.955 4.350 -0.566 0.000 0.196 253 E C 1.765 178.212 176.600 -0.254 0.000 0.996 253 E CA 0.678 56.911 56.400 -0.279 0.000 0.832 253 E CB -0.105 29.488 29.700 -0.177 0.000 0.756 253 E HN 0.441 nan 8.360 nan 0.000 0.491 254 R N -0.235 120.149 120.500 -0.193 0.000 2.091 254 R HA -0.146 3.854 4.340 -0.566 0.000 0.238 254 R C 1.866 178.036 176.300 -0.216 0.000 1.136 254 R CA 1.816 57.874 56.100 -0.070 0.000 0.959 254 R CB -0.323 30.083 30.300 0.178 0.000 0.856 254 R HN 0.411 nan 8.270 nan 0.000 0.437 255 F N -1.569 118.170 119.950 -0.351 0.000 2.717 255 F HA 0.338 4.525 4.527 -0.567 0.000 0.297 255 F C 2.000 177.791 175.800 -0.015 0.000 1.113 255 F CA -0.545 57.208 58.000 -0.411 0.000 1.319 255 F CB -0.238 38.347 39.000 -0.691 0.000 1.097 255 F HN -0.303 nan 8.300 nan 0.000 0.595 256 R N 0.594 120.935 120.500 -0.266 0.000 2.096 256 R HA -0.160 3.840 4.340 -0.566 0.000 0.235 256 R C 2.364 178.813 176.300 0.248 0.000 1.127 256 R CA 1.763 57.968 56.100 0.174 0.000 0.968 256 R CB -0.943 29.361 30.300 0.006 0.000 0.861 256 R HN 0.578 nan 8.270 nan 0.000 0.440 257 C N 1.105 120.441 119.300 0.060 0.000 2.413 257 C HA 0.023 4.143 4.460 -0.566 0.000 0.278 257 C C -0.577 174.455 174.990 0.070 0.000 1.224 257 C CA 0.858 59.967 59.018 0.153 0.000 1.732 257 C CB -1.020 26.723 27.740 0.005 0.000 2.050 257 C HN 0.422 nan 8.230 nan 0.000 0.463 258 P HA -0.014 nan 4.420 nan 0.000 0.236 258 P C 1.084 178.309 177.300 -0.126 0.000 1.177 258 P CA 1.335 64.231 63.100 -0.341 0.000 0.773 258 P CB -0.304 30.843 31.700 -0.921 0.000 0.878 259 E N 0.585 120.768 120.200 -0.029 0.000 2.209 259 E HA -0.138 3.872 4.350 -0.566 0.000 0.196 259 E C 1.580 177.962 176.600 -0.364 0.000 0.993 259 E CA 1.561 57.900 56.400 -0.102 0.000 0.819 259 E CB -1.230 28.391 29.700 -0.132 0.000 0.745 259 E HN 0.104 nan 8.360 nan 0.000 0.477 260 T N 0.774 115.123 114.554 -0.342 0.000 2.778 260 T HA -0.170 3.841 4.350 -0.566 0.000 0.269 260 T C 1.711 176.217 174.700 -0.323 0.000 1.050 260 T CA 1.378 63.230 62.100 -0.413 0.000 1.137 260 T CB -0.252 68.439 68.868 -0.295 0.000 0.860 260 T HN 0.188 nan 8.240 nan 0.000 0.468 261 L N -0.491 120.570 121.223 -0.270 0.000 2.083 261 L HA -0.045 3.955 4.340 -0.566 0.000 0.209 261 L C 2.099 178.687 176.870 -0.470 0.000 1.083 261 L CA 1.399 56.015 54.840 -0.374 0.000 0.752 261 L CB -0.565 41.211 42.059 -0.472 0.000 0.899 261 L HN 0.259 nan 8.230 nan 0.000 0.433 262 F N -0.984 118.852 119.950 -0.191 0.000 2.473 262 F HA 0.042 4.229 4.527 -0.566 0.000 0.294 262 F C 1.169 176.873 175.800 -0.159 0.000 1.103 262 F CA 0.350 58.279 58.000 -0.118 0.000 1.442 262 F CB 0.135 38.983 39.000 -0.253 0.000 1.097 262 F HN 0.017 nan 8.300 nan 0.000 0.547 263 Q N 0.418 120.061 119.800 -0.261 0.000 3.064 263 Q HA 0.195 4.196 4.340 -0.566 0.000 0.258 263 Q C -2.158 173.599 176.000 -0.406 0.000 0.972 263 Q CA -1.533 54.032 55.803 -0.397 0.000 0.761 263 Q CB 1.241 29.487 28.738 -0.819 0.000 1.281 263 Q HN 0.039 nan 8.270 nan 0.000 0.455 264 P HA -0.092 nan 4.420 nan 0.000 0.228 264 P C 1.011 178.236 177.300 -0.126 0.000 1.151 264 P CA 1.050 64.035 63.100 -0.191 0.000 0.770 264 P CB 0.397 32.008 31.700 -0.148 0.000 0.786 265 S N -1.471 114.187 115.700 -0.070 0.000 2.474 265 S HA -0.080 4.050 4.470 -0.566 0.000 0.235 265 S C 1.263 175.926 174.600 0.106 0.000 0.997 265 S CA 0.678 58.888 58.200 0.015 0.000 0.949 265 S CB -0.910 62.322 63.200 0.054 0.000 0.766 265 S HN 0.081 nan 8.310 nan 0.000 0.517 266 F N 1.688 121.503 119.950 -0.225 0.000 2.269 266 F HA 0.043 4.230 4.527 -0.565 0.000 0.301 266 F C 1.695 177.253 175.800 -0.404 0.000 1.082 266 F CA 0.101 57.921 58.000 -0.301 0.000 1.360 266 F CB -0.571 38.172 39.000 -0.427 0.000 1.041 266 F HN 0.304 nan 8.300 nan 0.000 0.512 267 I N -3.513 116.935 120.570 -0.204 0.000 3.927 267 I HA 0.532 4.363 4.170 -0.566 0.000 0.332 267 I C 1.166 177.224 176.117 -0.097 0.000 1.485 267 I CA 0.380 61.551 61.300 -0.215 0.000 1.131 267 I CB -0.180 37.657 38.000 -0.272 0.000 1.092 267 I HN 0.106 nan 8.210 nan 0.000 0.410 268 G N 2.024 110.787 108.800 -0.062 0.000 2.182 268 G HA2 -0.243 3.377 3.960 -0.566 0.000 0.248 268 G HA3 -0.243 3.377 3.960 -0.566 0.000 0.248 268 G C -0.137 174.733 174.900 -0.049 0.000 1.042 268 G CA 0.164 45.240 45.100 -0.040 0.000 0.775 268 G HN 0.467 nan 8.290 nan 0.000 0.501 269 M N -0.847 118.715 119.600 -0.063 0.000 2.404 269 M HA 0.475 4.615 4.480 -0.566 0.000 0.338 269 M C 0.856 177.121 176.300 -0.057 0.000 1.150 269 M CA -0.685 54.575 55.300 -0.066 0.000 1.016 269 M CB 1.543 34.090 32.600 -0.089 0.000 1.672 269 M HN 0.027 nan 8.290 nan 0.000 0.448 270 E N 0.442 120.612 120.200 -0.050 0.000 2.489 270 E HA 0.086 4.096 4.350 -0.566 0.000 0.193 270 E C -0.169 176.401 176.600 -0.050 0.000 1.057 270 E CA 0.112 56.487 56.400 -0.042 0.000 0.866 270 E CB 0.242 29.922 29.700 -0.033 0.000 0.916 270 E HN 0.502 nan 8.360 nan 0.000 0.500 271 S N 0.992 116.654 115.700 -0.065 0.000 2.576 271 S HA 0.348 4.479 4.470 -0.566 0.000 0.272 271 S C 0.434 174.986 174.600 -0.080 0.000 1.352 271 S CA -0.307 57.848 58.200 -0.075 0.000 1.021 271 S CB 0.859 64.003 63.200 -0.092 0.000 0.887 271 S HN 0.342 nan 8.310 nan 0.000 0.542 272 A N 1.602 124.371 122.820 -0.085 0.000 2.445 272 A HA 0.552 4.532 4.320 -0.566 0.000 0.242 272 A C 0.911 178.420 177.584 -0.125 0.000 1.075 272 A CA -0.050 51.925 52.037 -0.103 0.000 0.777 272 A CB -0.378 18.558 19.000 -0.107 0.000 1.013 272 A HN 0.911 nan 8.150 nan 0.000 0.493 273 G N -0.229 108.495 108.800 -0.127 0.000 2.599 273 G HA2 0.399 4.019 3.960 -0.566 0.000 0.264 273 G HA3 0.399 4.019 3.960 -0.566 0.000 0.264 273 G C 1.009 175.825 174.900 -0.139 0.000 1.200 273 G CA -0.049 45.001 45.100 -0.084 0.000 0.896 273 G HN 1.188 nan 8.290 nan 0.000 0.536 274 I N -1.451 119.019 120.570 -0.166 0.000 2.454 274 I HA -0.168 3.663 4.170 -0.566 0.000 0.254 274 I C 2.160 178.266 176.117 -0.020 0.000 1.156 274 I CA 1.601 62.796 61.300 -0.174 0.000 1.433 274 I CB -0.505 37.302 38.000 -0.321 0.000 1.082 274 I HN 0.623 nan 8.210 nan 0.000 0.432 275 H N 1.162 120.223 119.070 -0.016 0.000 2.403 275 H HA 0.052 4.268 4.556 -0.567 0.000 0.298 275 H C 1.542 176.935 175.328 0.108 0.000 1.059 275 H CA 1.241 57.363 56.048 0.123 0.000 1.363 275 H CB -0.788 29.124 29.762 0.250 0.000 1.410 275 H HN 0.517 nan 8.280 nan 0.000 0.528 276 E N 0.721 120.550 120.200 -0.619 0.000 2.107 276 E HA -0.101 3.910 4.350 -0.566 0.000 0.191 276 E C 2.288 178.840 176.600 -0.081 0.000 0.982 276 E CA 1.809 58.015 56.400 -0.323 0.000 0.809 276 E CB 0.068 29.522 29.700 -0.410 0.000 0.756 276 E HN 0.727 nan 8.360 nan 0.000 0.459 277 T N -1.298 113.194 114.554 -0.105 0.000 2.867 277 T HA -0.092 3.918 4.350 -0.566 0.000 0.268 277 T C 2.056 176.733 174.700 -0.038 0.000 1.057 277 T CA 1.464 63.524 62.100 -0.067 0.000 1.136 277 T CB -0.449 68.365 68.868 -0.089 0.000 0.874 277 T HN -0.061 nan 8.240 nan 0.000 0.466 278 T N 0.914 115.466 114.554 -0.004 0.000 2.674 278 T HA -0.074 3.936 4.350 -0.566 0.000 0.265 278 T C 1.465 176.173 174.700 0.013 0.000 1.039 278 T CA 1.574 63.681 62.100 0.012 0.000 1.150 278 T CB -0.676 68.233 68.868 0.068 0.000 0.864 278 T HN 0.539 nan 8.240 nan 0.000 0.427 279 Y N 2.805 123.087 120.300 -0.029 0.000 2.145 279 Y HA -0.187 4.023 4.550 -0.566 0.000 0.286 279 Y C 2.223 178.098 175.900 -0.041 0.000 1.145 279 Y CA 1.364 59.459 58.100 -0.010 0.000 1.148 279 Y CB -0.541 37.945 38.460 0.044 0.000 0.981 279 Y HN 0.109 nan 8.280 nan 0.000 0.507 280 N N -0.423 118.229 118.700 -0.081 0.000 2.166 280 N HA -0.192 4.209 4.740 -0.566 0.000 0.186 280 N C 2.152 177.550 175.510 -0.186 0.000 1.019 280 N CA 1.406 54.361 53.050 -0.158 0.000 0.856 280 N CB -0.698 37.760 38.487 -0.049 0.000 0.993 280 N HN 0.398 nan 8.380 nan 0.000 0.426 281 S N 0.595 116.202 115.700 -0.154 0.000 2.355 281 S HA 0.063 4.193 4.470 -0.566 0.000 0.222 281 S C 1.967 176.446 174.600 -0.202 0.000 1.031 281 S CA 0.480 58.585 58.200 -0.157 0.000 0.993 281 S CB -0.180 62.944 63.200 -0.126 0.000 0.859 281 S HN 0.215 nan 8.310 nan 0.000 0.453 282 I N 1.492 121.905 120.570 -0.262 0.000 2.361 282 I HA -0.147 3.683 4.170 -0.566 0.000 0.251 282 I C 1.994 177.938 176.117 -0.289 0.000 1.133 282 I CA 0.953 62.061 61.300 -0.320 0.000 1.413 282 I CB -0.233 37.460 38.000 -0.511 0.000 1.073 282 I HN 0.356 nan 8.210 nan 0.000 0.424 283 M N -0.021 119.369 119.600 -0.350 0.000 2.619 283 M HA -0.058 4.082 4.480 -0.566 0.000 0.251 283 M C 1.559 177.770 176.300 -0.149 0.000 1.106 283 M CA 1.239 56.371 55.300 -0.280 0.000 1.086 283 M CB -0.780 31.567 32.600 -0.421 0.000 1.465 283 M HN 0.162 nan 8.290 nan 0.000 0.506 284 K N -0.774 119.554 120.400 -0.120 0.000 2.374 284 K HA 0.140 4.120 4.320 -0.566 0.000 0.196 284 K C 0.233 176.858 176.600 0.042 0.000 1.023 284 K CA -0.130 56.142 56.287 -0.024 0.000 1.103 284 K CB 0.463 32.955 32.500 -0.013 0.000 0.848 284 K HN 0.248 nan 8.250 nan 0.000 0.528 285 C N 1.044 120.328 119.300 -0.027 0.000 2.349 285 C HA 0.224 4.344 4.460 -0.566 0.000 0.361 285 C C 0.432 175.414 174.990 -0.013 0.000 1.189 285 C CA -1.383 57.641 59.018 0.010 0.000 2.155 285 C CB 1.020 28.722 27.740 -0.063 0.000 2.336 285 C HN 0.395 nan 8.230 nan 0.000 0.540 286 D N 0.789 121.178 120.400 -0.019 0.000 2.493 286 D HA -0.044 4.256 4.640 -0.566 0.000 0.240 286 D C 1.025 177.295 176.300 -0.050 0.000 1.142 286 D CA 0.332 54.304 54.000 -0.048 0.000 0.872 286 D CB 0.467 41.215 40.800 -0.087 0.000 1.173 286 D HN 0.603 nan 8.370 nan 0.000 0.467 287 I N 3.274 123.827 120.570 -0.029 0.000 2.248 287 I HA -0.303 3.527 4.170 -0.566 0.000 0.248 287 I C 1.146 177.260 176.117 -0.004 0.000 1.107 287 I CA 1.369 62.664 61.300 -0.008 0.000 1.373 287 I CB 0.198 38.200 38.000 0.004 0.000 1.055 287 I HN 0.371 nan 8.210 nan 0.000 0.418 288 D N 0.623 121.007 120.400 -0.025 0.000 2.348 288 D HA -0.072 4.229 4.640 -0.566 0.000 0.216 288 D C 1.775 178.055 176.300 -0.033 0.000 0.970 288 D CA 1.352 55.339 54.000 -0.021 0.000 0.889 288 D CB 0.024 40.805 40.800 -0.032 0.000 0.912 288 D HN 0.660 nan 8.370 nan 0.000 0.524 289 I N -2.941 117.583 120.570 -0.077 0.000 4.018 289 I HA 0.215 4.046 4.170 -0.566 0.000 0.337 289 I C 1.724 177.848 176.117 0.011 0.000 1.327 289 I CA -0.337 60.925 61.300 -0.063 0.000 1.100 289 I CB 0.314 38.156 38.000 -0.263 0.000 1.025 289 I HN -0.310 nan 8.210 nan 0.000 0.396 290 R N 1.995 122.503 120.500 0.014 0.000 2.096 290 R HA -0.116 3.884 4.340 -0.566 0.000 0.235 290 R C 2.199 178.592 176.300 0.155 0.000 1.127 290 R CA 1.545 57.659 56.100 0.023 0.000 0.968 290 R CB -0.360 29.976 30.300 0.059 0.000 0.861 290 R HN 0.414 nan 8.270 nan 0.000 0.440 291 K N 1.042 121.559 120.400 0.195 0.000 2.103 291 K HA -0.190 3.790 4.320 -0.566 0.000 0.207 291 K C 1.072 177.783 176.600 0.185 0.000 1.048 291 K CA 1.897 58.316 56.287 0.221 0.000 0.930 291 K CB 0.028 32.612 32.500 0.140 0.000 0.716 291 K HN 0.083 nan 8.250 nan 0.000 0.444 292 D N 0.894 121.382 120.400 0.147 0.000 2.144 292 D HA -0.127 4.174 4.640 -0.566 0.000 0.200 292 D C 2.047 178.416 176.300 0.115 0.000 0.978 292 D CA 0.923 55.006 54.000 0.139 0.000 0.833 292 D CB -0.070 40.839 40.800 0.182 0.000 0.961 292 D HN 0.274 nan 8.370 nan 0.000 0.470 293 L N -0.341 120.926 121.223 0.074 0.000 2.027 293 L HA -0.172 3.829 4.340 -0.566 0.000 0.206 293 L C 2.430 179.312 176.870 0.021 0.000 1.074 293 L CA 0.923 55.762 54.840 -0.001 0.000 0.745 293 L CB -0.602 41.386 42.059 -0.119 0.000 0.898 293 L HN 0.003 nan 8.230 nan 0.000 0.433 294 Y N 0.305 120.640 120.300 0.058 0.000 2.256 294 Y HA -0.184 4.027 4.550 -0.566 0.000 0.288 294 Y C 2.471 178.406 175.900 0.057 0.000 1.155 294 Y CA 1.064 59.201 58.100 0.062 0.000 1.203 294 Y CB -0.481 38.018 38.460 0.065 0.000 0.980 294 Y HN 0.134 nan 8.280 nan 0.000 0.530 295 A N -1.006 121.940 122.820 0.211 0.000 2.275 295 A HA 0.110 4.090 4.320 -0.566 0.000 0.212 295 A C 0.667 178.311 177.584 0.101 0.000 1.201 295 A CA 0.192 52.311 52.037 0.137 0.000 0.843 295 A CB -0.163 18.903 19.000 0.111 0.000 0.873 295 A HN 0.309 nan 8.150 nan 0.000 0.492 296 N N 1.367 120.123 118.700 0.094 0.000 2.672 296 N HA 0.086 4.486 4.740 -0.566 0.000 0.295 296 N C -1.446 174.097 175.510 0.056 0.000 1.924 296 N CA -0.178 52.912 53.050 0.067 0.000 0.851 296 N CB 0.436 38.957 38.487 0.057 0.000 1.281 296 N HN 0.280 nan 8.380 nan 0.000 0.494 297 N N 1.102 119.843 118.700 0.068 0.000 2.415 297 N HA 0.170 4.570 4.740 -0.566 0.000 0.246 297 N C -0.418 175.123 175.510 0.052 0.000 1.078 297 N CA 0.063 53.147 53.050 0.057 0.000 0.942 297 N CB 2.089 40.626 38.487 0.083 0.000 1.140 297 N HN -0.036 nan 8.380 nan 0.000 0.501 298 V N 4.299 124.235 119.914 0.036 0.000 2.398 298 V HA 0.353 4.133 4.120 -0.566 0.000 0.286 298 V C 0.565 176.676 176.094 0.029 0.000 1.026 298 V CA -0.601 61.719 62.300 0.034 0.000 0.868 298 V CB 1.504 33.342 31.823 0.025 0.000 0.982 298 V HN 0.510 nan 8.190 nan 0.000 0.443 299 M N 4.637 124.258 119.600 0.036 0.000 2.233 299 M HA 0.565 4.705 4.480 -0.566 0.000 0.355 299 M C 0.015 176.327 176.300 0.020 0.000 1.191 299 M CA 0.047 55.367 55.300 0.032 0.000 1.101 299 M CB 1.543 34.171 32.600 0.047 0.000 1.592 299 M HN 0.764 nan 8.290 nan 0.000 0.461 300 S N 1.193 116.899 115.700 0.011 0.000 2.564 300 S HA 0.973 5.104 4.470 -0.566 0.000 0.274 300 S C -0.385 174.209 174.600 -0.010 0.000 1.124 300 S CA -0.191 58.010 58.200 0.002 0.000 0.869 300 S CB 2.197 65.399 63.200 0.004 0.000 1.105 300 S HN 1.349 nan 8.310 nan 0.000 0.472 301 G N 0.083 108.865 108.800 -0.030 0.000 2.629 301 G HA2 0.355 3.975 3.960 -0.566 0.000 0.686 301 G HA3 0.355 3.975 3.960 -0.566 0.000 0.686 301 G C 0.618 175.466 174.900 -0.088 0.000 1.232 301 G CA -0.106 44.965 45.100 -0.047 0.000 0.803 301 G HN 1.708 nan 8.290 nan 0.000 0.638 302 G N -0.914 107.817 108.800 -0.114 0.000 2.422 302 G HA2 0.058 3.678 3.960 -0.566 0.000 0.218 302 G HA3 0.058 3.678 3.960 -0.566 0.000 0.218 302 G C 1.656 176.464 174.900 -0.153 0.000 1.146 302 G CA 2.241 47.245 45.100 -0.159 0.000 0.769 302 G HN 1.327 nan 8.290 nan 0.000 0.547 303 T N 0.694 115.205 114.554 -0.072 0.000 3.160 303 T HA 0.020 4.030 4.350 -0.566 0.000 0.257 303 T C 2.284 177.026 174.700 0.071 0.000 1.147 303 T CA 1.404 63.510 62.100 0.010 0.000 1.064 303 T CB -0.145 68.766 68.868 0.071 0.000 0.949 303 T HN 0.526 nan 8.240 nan 0.000 0.526 304 T N -0.985 113.570 114.554 0.002 0.000 3.163 304 T HA 0.235 4.245 4.350 -0.566 0.000 0.252 304 T C 1.616 176.321 174.700 0.008 0.000 1.056 304 T CA -0.233 61.900 62.100 0.055 0.000 0.947 304 T CB -0.236 68.654 68.868 0.037 0.000 1.016 304 T HN 0.069 nan 8.240 nan 0.000 0.554 305 M N 0.648 120.161 119.600 -0.145 0.000 2.562 305 M HA 0.228 4.368 4.480 -0.566 0.000 0.257 305 M C -0.283 175.921 176.300 -0.159 0.000 1.099 305 M CA 0.038 55.231 55.300 -0.178 0.000 1.099 305 M CB -0.892 31.558 32.600 -0.250 0.000 1.427 305 M HN 0.355 nan 8.290 nan 0.000 0.489 306 Y N 1.738 122.075 120.300 0.062 0.000 2.717 306 Y HA 0.036 4.247 4.550 -0.566 0.000 0.330 306 Y C -1.688 174.280 175.900 0.114 0.000 1.217 306 Y CA -1.813 56.347 58.100 0.101 0.000 1.506 306 Y CB -0.749 37.788 38.460 0.128 0.000 1.268 306 Y HN 0.106 nan 8.280 nan 0.000 0.561 307 P HA 0.034 nan 4.420 nan 0.000 0.264 307 P C 0.838 178.282 177.300 0.241 0.000 1.183 307 P CA 1.495 64.710 63.100 0.191 0.000 0.763 307 P CB 0.615 32.403 31.700 0.147 0.000 0.807 308 G N 2.626 111.524 108.800 0.162 0.000 2.241 308 G HA2 -0.337 3.283 3.960 -0.566 0.000 0.244 308 G HA3 -0.337 3.283 3.960 -0.566 0.000 0.244 308 G C 0.963 175.946 174.900 0.138 0.000 0.998 308 G CA 0.210 45.396 45.100 0.144 0.000 0.621 308 G HN 0.549 nan 8.290 nan 0.000 0.519 309 I N 1.223 121.909 120.570 0.192 0.000 2.226 309 I HA 0.032 3.862 4.170 -0.566 0.000 0.245 309 I C 2.975 179.197 176.117 0.175 0.000 1.100 309 I CA 2.236 63.672 61.300 0.227 0.000 1.374 309 I CB -0.212 37.960 38.000 0.286 0.000 1.057 309 I HN 0.383 nan 8.210 nan 0.000 0.413 310 A N 0.042 122.940 122.820 0.129 0.000 1.902 310 A HA -0.240 3.740 4.320 -0.566 0.000 0.217 310 A C 1.914 179.544 177.584 0.078 0.000 1.181 310 A CA 2.047 54.145 52.037 0.103 0.000 0.623 310 A CB -0.637 18.410 19.000 0.080 0.000 0.818 310 A HN 0.424 nan 8.150 nan 0.000 0.443 311 D N -0.857 119.576 120.400 0.055 0.000 2.144 311 D HA -0.116 4.184 4.640 -0.566 0.000 0.200 311 D C 2.114 178.411 176.300 -0.005 0.000 0.978 311 D CA 1.331 55.345 54.000 0.023 0.000 0.833 311 D CB -0.217 40.589 40.800 0.011 0.000 0.961 311 D HN 0.376 nan 8.370 nan 0.000 0.470 312 R N 0.261 120.746 120.500 -0.026 0.000 2.075 312 R HA -0.023 3.978 4.340 -0.566 0.000 0.232 312 R C 2.012 178.268 176.300 -0.073 0.000 1.126 312 R CA 1.048 57.061 56.100 -0.145 0.000 0.963 312 R CB -0.460 29.650 30.300 -0.318 0.000 0.858 312 R HN 0.022 nan 8.270 nan 0.000 0.435 313 M N 0.412 120.068 119.600 0.092 0.000 2.117 313 M HA -0.139 4.002 4.480 -0.566 0.000 0.262 313 M C 2.144 178.515 176.300 0.118 0.000 1.065 313 M CA 1.749 57.161 55.300 0.186 0.000 1.114 313 M CB -0.944 31.788 32.600 0.219 0.000 1.361 313 M HN 0.251 nan 8.290 nan 0.000 0.408 314 Q N 0.781 120.629 119.800 0.079 0.000 2.096 314 Q HA -0.197 3.803 4.340 -0.566 0.000 0.204 314 Q C 1.999 178.021 176.000 0.036 0.000 0.982 314 Q CA 2.182 58.023 55.803 0.062 0.000 0.850 314 Q CB -0.263 28.502 28.738 0.045 0.000 0.901 314 Q HN 0.488 nan 8.270 nan 0.000 0.422 315 K N -0.491 119.909 120.400 0.001 0.000 2.026 315 K HA -0.185 3.795 4.320 -0.566 0.000 0.208 315 K C 1.749 178.339 176.600 -0.018 0.000 1.048 315 K CA 1.524 57.795 56.287 -0.026 0.000 0.929 315 K CB -0.058 32.403 32.500 -0.067 0.000 0.713 315 K HN 0.177 nan 8.250 nan 0.000 0.439 316 E N 0.881 121.073 120.200 -0.014 0.000 2.072 316 E HA -0.141 3.870 4.350 -0.566 0.000 0.191 316 E C 2.118 178.783 176.600 0.109 0.000 0.985 316 E CA 0.764 57.182 56.400 0.030 0.000 0.801 316 E CB -0.091 29.621 29.700 0.021 0.000 0.750 316 E HN 0.369 nan 8.360 nan 0.000 0.452 317 I N 1.259 121.913 120.570 0.141 0.000 2.315 317 I HA -0.168 3.662 4.170 -0.566 0.000 0.248 317 I C 2.211 178.382 176.117 0.089 0.000 1.117 317 I CA 1.133 62.538 61.300 0.175 0.000 1.404 317 I CB -1.589 36.557 38.000 0.243 0.000 1.071 317 I HN 0.043 nan 8.210 nan 0.000 0.419 318 T N 1.495 116.075 114.554 0.043 0.000 2.720 318 T HA -0.135 3.876 4.350 -0.566 0.000 0.268 318 T C 2.018 176.699 174.700 -0.031 0.000 1.037 318 T CA 1.612 63.704 62.100 -0.012 0.000 1.144 318 T CB -0.248 68.613 68.868 -0.012 0.000 0.864 318 T HN 0.462 nan 8.240 nan 0.000 0.444 319 A N 0.651 123.458 122.820 -0.022 0.000 2.015 319 A HA 0.086 4.066 4.320 -0.566 0.000 0.219 319 A C 2.182 179.718 177.584 -0.081 0.000 1.163 319 A CA 1.071 53.084 52.037 -0.040 0.000 0.646 319 A CB -0.556 18.428 19.000 -0.027 0.000 0.806 319 A HN 0.497 nan 8.150 nan 0.000 0.448 320 L N -1.249 119.905 121.223 -0.116 0.000 2.307 320 L HA 0.201 4.201 4.340 -0.566 0.000 0.211 320 L C 1.542 178.267 176.870 -0.241 0.000 1.099 320 L CA 0.220 54.871 54.840 -0.315 0.000 0.816 320 L CB -0.292 41.424 42.059 -0.572 0.000 0.952 320 L HN 0.363 nan 8.230 nan 0.000 0.455 321 A N 0.091 122.869 122.820 -0.069 0.000 2.287 321 A HA 0.492 4.472 4.320 -0.566 0.000 0.273 321 A C -2.180 175.355 177.584 -0.083 0.000 1.091 321 A CA -1.188 50.822 52.037 -0.045 0.000 0.817 321 A CB -0.432 18.359 19.000 -0.349 0.000 1.069 321 A HN -0.059 nan 8.150 nan 0.000 0.492 322 P HA 0.008 nan 4.420 nan 0.000 0.266 322 P C 1.035 178.285 177.300 -0.083 0.000 1.193 322 P CA 0.690 63.759 63.100 -0.051 0.000 0.770 322 P CB 0.596 32.277 31.700 -0.032 0.000 0.836 323 S N 0.600 116.269 115.700 -0.051 0.000 2.400 323 S HA -0.183 3.948 4.470 -0.566 0.000 0.232 323 S C 1.660 176.231 174.600 -0.050 0.000 1.025 323 S CA 1.868 60.039 58.200 -0.048 0.000 0.993 323 S CB -1.156 62.027 63.200 -0.029 0.000 0.808 323 S HN 0.559 nan 8.310 nan 0.000 0.478 324 T N 0.232 114.758 114.554 -0.047 0.000 3.144 324 T HA 0.365 4.375 4.350 -0.566 0.000 0.249 324 T C 0.263 174.930 174.700 -0.054 0.000 1.089 324 T CA -0.437 61.640 62.100 -0.038 0.000 0.989 324 T CB -0.616 68.240 68.868 -0.020 0.000 0.992 324 T HN 0.390 nan 8.240 nan 0.000 0.540 325 M N 2.946 122.483 119.600 -0.105 0.000 2.188 325 M HA 0.306 4.446 4.480 -0.566 0.000 0.354 325 M C -0.000 176.233 176.300 -0.111 0.000 1.342 325 M CA -0.333 54.875 55.300 -0.153 0.000 1.117 325 M CB 0.514 32.883 32.600 -0.384 0.000 1.670 325 M HN -0.034 nan 8.290 nan 0.000 0.466 326 K N 5.594 125.966 120.400 -0.046 0.000 2.349 326 K HA 0.303 4.283 4.320 -0.566 0.000 0.288 326 K C -1.358 175.255 176.600 0.023 0.000 1.058 326 K CA -0.271 56.013 56.287 -0.004 0.000 0.953 326 K CB 0.322 32.837 32.500 0.025 0.000 0.997 326 K HN 0.617 nan 8.250 nan 0.000 0.477 327 I N 4.429 125.015 120.570 0.026 0.000 2.433 327 I HA 0.363 4.193 4.170 -0.566 0.000 0.292 327 I C -0.408 175.758 176.117 0.081 0.000 1.001 327 I CA -0.552 60.796 61.300 0.080 0.000 1.119 327 I CB 1.417 39.453 38.000 0.060 0.000 1.289 327 I HN 0.685 nan 8.210 nan 0.000 0.438 328 K N 6.321 126.783 120.400 0.103 0.000 2.513 328 K HA 0.571 4.552 4.320 -0.566 0.000 0.251 328 K C -1.719 174.934 176.600 0.088 0.000 0.939 328 K CA -0.574 55.761 56.287 0.080 0.000 0.793 328 K CB 2.115 34.656 32.500 0.068 0.000 1.241 328 K HN 0.338 nan 8.250 nan 0.000 0.431 329 I N 5.334 125.951 120.570 0.077 0.000 2.354 329 I HA 0.352 4.183 4.170 -0.566 0.000 0.292 329 I C -0.250 175.905 176.117 0.064 0.000 0.989 329 I CA -0.945 60.402 61.300 0.078 0.000 1.188 329 I CB 1.137 39.188 38.000 0.085 0.000 1.342 329 I HN 0.542 nan 8.210 nan 0.000 0.457 330 I N 5.415 126.020 120.570 0.059 0.000 2.339 330 I HA 0.532 4.362 4.170 -0.566 0.000 0.290 330 I C 0.307 176.453 176.117 0.049 0.000 0.994 330 I CA -0.080 61.250 61.300 0.050 0.000 1.191 330 I CB 1.737 39.765 38.000 0.046 0.000 1.343 330 I HN 0.677 nan 8.210 nan 0.000 0.458 331 A N 7.749 130.597 122.820 0.047 0.000 2.763 331 A HA 0.738 4.718 4.320 -0.566 0.000 0.325 331 A C -2.585 175.022 177.584 0.038 0.000 1.209 331 A CA -1.360 50.703 52.037 0.044 0.000 0.764 331 A CB -0.221 18.810 19.000 0.053 0.000 1.120 331 A HN 0.398 nan 8.150 nan 0.000 0.463 332 P HA 0.203 nan 4.420 nan 0.000 0.269 332 P C -1.940 175.379 177.300 0.031 0.000 1.209 332 P CA -0.975 62.148 63.100 0.037 0.000 0.776 332 P CB 0.561 32.287 31.700 0.043 0.000 0.876 333 P HA -0.133 nan 4.420 nan 0.000 0.218 333 P C 0.486 177.803 177.300 0.029 0.000 1.148 333 P CA 1.440 64.557 63.100 0.029 0.000 0.822 333 P CB 0.062 31.783 31.700 0.034 0.000 0.784 334 E N -0.839 119.391 120.200 0.050 0.000 2.403 334 E HA 0.018 4.028 4.350 -0.566 0.000 0.188 334 E C 1.678 178.311 176.600 0.054 0.000 1.056 334 E CA -0.214 56.234 56.400 0.079 0.000 0.892 334 E CB -0.286 29.490 29.700 0.126 0.000 1.049 334 E HN 0.324 nan 8.360 nan 0.000 0.465 335 R N 0.965 121.471 120.500 0.009 0.000 2.241 335 R HA -0.115 3.886 4.340 -0.566 0.000 0.224 335 R C 1.814 178.067 176.300 -0.079 0.000 1.101 335 R CA 1.109 57.204 56.100 -0.009 0.000 0.995 335 R CB -0.202 30.095 30.300 -0.005 0.000 0.870 335 R HN -0.020 nan 8.270 nan 0.000 0.463 336 K N 0.349 120.628 120.400 -0.202 0.000 2.209 336 K HA -0.153 3.828 4.320 -0.566 0.000 0.204 336 K C 0.121 176.422 176.600 -0.499 0.000 1.048 336 K CA 1.201 57.233 56.287 -0.424 0.000 0.940 336 K CB 0.105 32.208 32.500 -0.660 0.000 0.729 336 K HN 0.336 nan 8.250 nan 0.000 0.451 337 Y N -0.343 119.983 120.300 0.044 0.000 2.706 337 Y HA 0.159 4.368 4.550 -0.569 0.000 0.255 337 Y C 1.606 177.597 175.900 0.152 0.000 1.163 337 Y CA -0.277 57.879 58.100 0.094 0.000 1.174 337 Y CB 0.413 38.916 38.460 0.072 0.000 1.200 337 Y HN 0.104 nan 8.280 nan 0.000 0.544 338 S N -1.833 113.975 115.700 0.179 0.000 2.423 338 S HA -0.122 4.008 4.470 -0.566 0.000 0.231 338 S C 1.842 176.525 174.600 0.138 0.000 1.014 338 S CA 1.156 59.447 58.200 0.152 0.000 0.965 338 S CB -0.823 62.428 63.200 0.084 0.000 0.785 338 S HN 0.185 nan 8.310 nan 0.000 0.495 339 V N 0.464 120.458 119.914 0.132 0.000 2.295 339 V HA -0.153 3.627 4.120 -0.566 0.000 0.246 339 V C 2.163 178.329 176.094 0.121 0.000 1.049 339 V CA 2.022 64.378 62.300 0.093 0.000 1.024 339 V CB -1.055 30.817 31.823 0.081 0.000 0.648 339 V HN 0.754 nan 8.190 nan 0.000 0.447 340 W N 0.455 121.796 121.300 0.067 0.000 2.358 340 W HA -0.173 4.159 4.660 -0.548 0.000 0.303 340 W C 2.233 178.784 176.519 0.052 0.000 1.208 340 W CA 1.789 59.166 57.345 0.054 0.000 1.274 340 W CB -0.167 29.329 29.460 0.059 0.000 1.138 340 W HN 0.177 nan 8.180 nan 0.000 0.515 341 I N 0.519 121.278 120.570 0.316 0.000 2.226 341 I HA -0.240 3.590 4.170 -0.566 0.000 0.245 341 I C 2.660 178.752 176.117 -0.042 0.000 1.100 341 I CA 1.596 62.993 61.300 0.160 0.000 1.374 341 I CB -1.290 36.864 38.000 0.256 0.000 1.057 341 I HN 0.184 nan 8.210 nan 0.000 0.413 342 G N 0.479 109.277 108.800 -0.004 0.000 2.440 342 G HA2 -0.200 3.420 3.960 -0.566 0.000 0.218 342 G HA3 -0.200 3.420 3.960 -0.566 0.000 0.218 342 G C 1.715 176.562 174.900 -0.088 0.000 1.154 342 G CA 0.860 45.957 45.100 -0.005 0.000 0.767 342 G HN 0.503 nan 8.290 nan 0.000 0.552 343 G N 0.357 109.038 108.800 -0.199 0.000 2.421 343 G HA2 -0.213 3.408 3.960 -0.566 0.000 0.216 343 G HA3 -0.213 3.408 3.960 -0.566 0.000 0.216 343 G C 2.086 176.765 174.900 -0.368 0.000 1.171 343 G CA 1.586 46.522 45.100 -0.274 0.000 0.775 343 G HN 0.496 nan 8.290 nan 0.000 0.543 344 S N 0.210 115.551 115.700 -0.598 0.000 2.370 344 S HA -0.100 4.030 4.470 -0.566 0.000 0.226 344 S C 2.424 176.895 174.600 -0.215 0.000 1.033 344 S CA 1.299 59.191 58.200 -0.512 0.000 1.011 344 S CB -0.287 62.480 63.200 -0.722 0.000 0.852 344 S HN 0.364 nan 8.310 nan 0.000 0.457 345 I N 0.625 121.100 120.570 -0.158 0.000 2.226 345 I HA -0.137 3.693 4.170 -0.566 0.000 0.245 345 I C 2.286 178.325 176.117 -0.131 0.000 1.100 345 I CA 0.788 62.028 61.300 -0.100 0.000 1.374 345 I CB -0.305 37.654 38.000 -0.068 0.000 1.057 345 I HN 0.297 nan 8.210 nan 0.000 0.413 346 L N 0.842 121.972 121.223 -0.156 0.000 2.027 346 L HA -0.111 3.889 4.340 -0.566 0.000 0.206 346 L C 2.500 179.215 176.870 -0.258 0.000 1.074 346 L CA 2.130 56.834 54.840 -0.226 0.000 0.745 346 L CB -0.766 41.184 42.059 -0.182 0.000 0.898 346 L HN 0.203 nan 8.230 nan 0.000 0.433 347 A N -2.103 120.601 122.820 -0.193 0.000 2.121 347 A HA -0.081 3.900 4.320 -0.566 0.000 0.218 347 A C 2.138 179.783 177.584 0.102 0.000 1.154 347 A CA 1.480 53.486 52.037 -0.052 0.000 0.679 347 A CB -0.515 18.541 19.000 0.093 0.000 0.795 347 A HN 0.483 nan 8.150 nan 0.000 0.458 348 S N -0.371 115.343 115.700 0.024 0.000 2.575 348 S HA 0.250 4.380 4.470 -0.566 0.000 0.215 348 S C 0.408 175.040 174.600 0.053 0.000 0.966 348 S CA -0.181 58.058 58.200 0.065 0.000 0.911 348 S CB -0.136 63.085 63.200 0.036 0.000 0.780 348 S HN 0.461 nan 8.310 nan 0.000 0.514 349 L N 3.200 124.430 121.223 0.012 0.000 2.387 349 L HA 0.190 4.191 4.340 -0.566 0.000 0.267 349 L C 1.452 178.401 176.870 0.131 0.000 1.197 349 L CA -0.448 54.416 54.840 0.040 0.000 1.070 349 L CB -0.012 42.008 42.059 -0.066 0.000 1.349 349 L HN 0.282 nan 8.230 nan 0.000 0.422 350 S N -1.536 114.248 115.700 0.140 0.000 2.474 350 S HA -0.169 3.962 4.470 -0.566 0.000 0.235 350 S C 1.936 176.612 174.600 0.126 0.000 0.997 350 S CA 1.114 59.409 58.200 0.158 0.000 0.949 350 S CB -0.509 62.765 63.200 0.124 0.000 0.766 350 S HN 0.727 nan 8.310 nan 0.000 0.517 351 T N -1.149 113.477 114.554 0.121 0.000 2.881 351 T HA 0.003 4.013 4.350 -0.566 0.000 0.270 351 T C 0.833 175.481 174.700 -0.086 0.000 1.068 351 T CA 0.721 62.842 62.100 0.035 0.000 1.131 351 T CB -0.753 68.156 68.868 0.069 0.000 0.871 351 T HN 0.426 nan 8.240 nan 0.000 0.479 352 F N 2.592 122.516 119.950 -0.042 0.000 2.713 352 F HA 0.302 4.673 4.527 -0.261 0.000 0.294 352 F C 2.181 177.939 175.800 -0.070 0.000 1.152 352 F CA -1.210 56.741 58.000 -0.082 0.000 1.385 352 F CB -0.212 38.691 39.000 -0.161 0.000 0.981 352 F HN 0.286 nan 8.300 nan 0.000 0.514 353 Q N 0.305 120.191 119.800 0.144 0.000 2.291 353 Q HA -0.280 3.721 4.340 -0.566 0.000 0.206 353 Q C 1.612 177.775 176.000 0.272 0.000 0.976 353 Q CA 1.732 57.713 55.803 0.297 0.000 0.875 353 Q CB -0.568 28.334 28.738 0.274 0.000 0.927 353 Q HN 0.589 nan 8.270 nan 0.000 0.450 354 Q N 0.078 119.950 119.800 0.120 0.000 2.364 354 Q HA -0.056 3.945 4.340 -0.566 0.000 0.207 354 Q C 1.720 177.790 176.000 0.116 0.000 0.970 354 Q CA 1.228 57.096 55.803 0.108 0.000 0.888 354 Q CB -0.186 28.575 28.738 0.038 0.000 0.951 354 Q HN 0.268 nan 8.270 nan 0.000 0.469 355 M N -0.661 118.970 119.600 0.052 0.000 2.476 355 M HA 0.035 4.176 4.480 -0.566 0.000 0.262 355 M C -0.255 176.074 176.300 0.048 0.000 1.079 355 M CA 0.258 55.562 55.300 0.006 0.000 1.104 355 M CB -0.756 31.742 32.600 -0.169 0.000 1.409 355 M HN 0.265 nan 8.290 nan 0.000 0.467 356 W N 1.054 122.404 121.300 0.083 0.000 2.148 356 W HA 0.116 4.456 4.660 -0.534 0.000 0.347 356 W C 0.205 176.842 176.519 0.197 0.000 1.288 356 W CA -0.412 57.022 57.345 0.147 0.000 1.252 356 W CB 0.123 29.642 29.460 0.098 0.000 1.156 356 W HN -0.033 nan 8.180 nan 0.000 0.580 357 I N 3.321 124.205 120.570 0.524 0.000 2.312 357 I HA 0.107 3.938 4.170 -0.566 0.000 0.291 357 I C 0.841 177.222 176.117 0.439 0.000 1.031 357 I CA -0.429 61.111 61.300 0.401 0.000 1.293 357 I CB 0.216 38.446 38.000 0.383 0.000 1.403 357 I HN 0.346 nan 8.210 nan 0.000 0.484 358 T N 1.695 116.417 114.554 0.280 0.000 2.847 358 T HA 0.210 4.220 4.350 -0.566 0.000 0.279 358 T C 1.008 175.715 174.700 0.012 0.000 0.984 358 T CA -0.757 61.465 62.100 0.204 0.000 0.988 358 T CB 1.629 70.559 68.868 0.105 0.000 1.040 358 T HN 0.517 nan 8.240 nan 0.000 0.528 359 K N 0.259 120.626 120.400 -0.056 0.000 2.097 359 K HA -0.159 3.821 4.320 -0.566 0.000 0.206 359 K C 2.353 178.803 176.600 -0.251 0.000 1.049 359 K CA 1.787 57.816 56.287 -0.429 0.000 0.933 359 K CB -0.550 31.880 32.500 -0.117 0.000 0.717 359 K HN 0.786 nan 8.250 nan 0.000 0.442 360 Q N 0.221 119.960 119.800 -0.101 0.000 2.119 360 Q HA -0.154 3.846 4.340 -0.566 0.000 0.201 360 Q C 1.644 177.606 176.000 -0.064 0.000 0.972 360 Q CA 1.732 57.493 55.803 -0.069 0.000 0.847 360 Q CB 0.012 28.732 28.738 -0.031 0.000 0.903 360 Q HN 0.490 nan 8.270 nan 0.000 0.433 361 E N -0.638 119.542 120.200 -0.032 0.000 2.110 361 E HA -0.218 3.792 4.350 -0.566 0.000 0.193 361 E C 1.668 178.257 176.600 -0.017 0.000 0.988 361 E CA 1.134 57.533 56.400 -0.001 0.000 0.804 361 E CB -0.187 29.549 29.700 0.061 0.000 0.745 361 E HN 0.412 nan 8.360 nan 0.000 0.458 362 Y N 2.123 122.284 120.300 -0.232 0.000 2.181 362 Y HA -0.215 3.995 4.550 -0.566 0.000 0.288 362 Y C 1.680 177.456 175.900 -0.207 0.000 1.146 362 Y CA 1.592 59.532 58.100 -0.266 0.000 1.164 362 Y CB -0.018 38.050 38.460 -0.653 0.000 0.982 362 Y HN -0.047 nan 8.280 nan 0.000 0.515 363 D N 0.001 120.263 120.400 -0.231 0.000 2.144 363 D HA -0.148 4.152 4.640 -0.566 0.000 0.200 363 D C 1.876 178.059 176.300 -0.196 0.000 0.978 363 D CA 1.595 55.455 54.000 -0.233 0.000 0.833 363 D CB -0.089 40.633 40.800 -0.130 0.000 0.961 363 D HN 0.589 nan 8.370 nan 0.000 0.470 364 E N -0.161 119.955 120.200 -0.140 0.000 2.170 364 E HA 0.082 4.092 4.350 -0.566 0.000 0.191 364 E C 1.666 178.205 176.600 -0.101 0.000 0.981 364 E CA 0.548 56.888 56.400 -0.099 0.000 0.830 364 E CB 0.281 29.945 29.700 -0.060 0.000 0.775 364 E HN 0.140 nan 8.360 nan 0.000 0.470 365 A N 0.751 123.501 122.820 -0.116 0.000 2.197 365 A HA 0.439 4.419 4.320 -0.566 0.000 0.210 365 A C 1.075 178.583 177.584 -0.126 0.000 1.180 365 A CA 0.789 52.774 52.037 -0.086 0.000 0.846 365 A CB 0.340 19.320 19.000 -0.033 0.000 0.884 365 A HN 0.272 nan 8.150 nan 0.000 0.487 366 G N -0.441 108.205 108.800 -0.256 0.000 2.627 366 G HA2 -0.125 3.495 3.960 -0.566 0.000 0.214 366 G HA3 -0.125 3.495 3.960 -0.566 0.000 0.214 366 G C -1.736 173.015 174.900 -0.248 0.000 1.331 366 G CA -0.119 44.802 45.100 -0.297 0.000 0.891 366 G HN 0.129 nan 8.290 nan 0.000 0.539 367 P HA -0.002 nan 4.420 nan 0.000 0.225 367 P C 1.958 179.286 177.300 0.047 0.000 1.156 367 P CA 2.184 65.326 63.100 0.072 0.000 0.787 367 P CB -0.169 31.581 31.700 0.084 0.000 0.802 368 S N -0.330 115.404 115.700 0.057 0.000 2.469 368 S HA -0.108 4.022 4.470 -0.566 0.000 0.238 368 S C 1.982 176.612 174.600 0.050 0.000 0.998 368 S CA 0.282 58.561 58.200 0.131 0.000 0.957 368 S CB -1.534 61.742 63.200 0.127 0.000 0.764 368 S HN 0.080 nan 8.310 nan 0.000 0.514 369 I N 0.881 121.461 120.570 0.017 0.000 2.756 369 I HA -0.031 3.799 4.170 -0.566 0.000 0.262 369 I C 2.075 178.183 176.117 -0.014 0.000 1.225 369 I CA 0.761 62.082 61.300 0.034 0.000 1.472 369 I CB -0.042 38.008 38.000 0.083 0.000 1.094 369 I HN 0.333 nan 8.210 nan 0.000 0.454 370 V N 1.197 121.011 119.914 -0.167 0.000 3.461 370 V HA -0.045 3.736 4.120 -0.566 0.000 0.267 370 V C 0.807 176.745 176.094 -0.259 0.000 1.186 370 V CA 0.400 62.574 62.300 -0.209 0.000 1.154 370 V CB -0.703 30.991 31.823 -0.216 0.000 0.802 370 V HN 0.303 nan 8.190 nan 0.000 0.474 371 H N 0.410 119.499 119.070 0.032 0.000 2.482 371 H HA 0.603 4.819 4.556 -0.567 0.000 0.344 371 H C 0.816 176.161 175.328 0.029 0.000 1.151 371 H CA -0.628 55.432 56.048 0.020 0.000 1.300 371 H CB 0.674 30.457 29.762 0.035 0.000 1.494 371 H HN 0.152 nan 8.280 nan 0.000 0.542 372 R N 0.000 120.601 120.500 0.168 0.000 2.786 372 R HA 0.000 4.000 4.340 -0.566 0.000 0.208 372 R CA 0.000 56.174 56.100 0.123 0.000 0.921 372 R CB 0.000 30.371 30.300 0.119 0.000 0.687 372 R HN 0.000 nan 8.270 nan 0.000 0.535