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 2a41_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 EAGPSIVHRK CF 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 0.000 176.595 176.600 -0.008 0.000 1.382 4 E CA 0.000 56.394 56.400 -0.011 0.000 0.976 4 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 5 T N 4.649 119.188 114.554 -0.026 0.000 2.754 5 T HA 0.308 4.658 4.350 0.000 0.000 0.282 5 T C -0.006 174.708 174.700 0.023 0.000 0.923 5 T CA 0.600 62.670 62.100 -0.051 0.000 1.164 5 T CB -0.386 68.423 68.868 -0.100 0.000 0.873 5 T HN 0.450 nan 8.240 nan 0.000 0.537 6 T N 1.237 115.870 114.554 0.131 0.000 2.875 6 T HA 0.715 5.066 4.350 0.000 0.000 0.284 6 T C 0.263 175.139 174.700 0.292 0.000 0.995 6 T CA -1.125 61.100 62.100 0.208 0.000 1.060 6 T CB 1.522 70.514 68.868 0.207 0.000 0.967 6 T HN 0.552 nan 8.240 nan 0.000 0.476 7 A N 3.097 126.047 122.820 0.215 0.000 2.302 7 A HA 0.700 5.020 4.320 0.000 0.000 0.285 7 A C 0.048 177.759 177.584 0.211 0.000 1.105 7 A CA -0.915 51.223 52.037 0.168 0.000 0.816 7 A CB 0.178 19.326 19.000 0.246 0.000 1.067 7 A HN 0.903 nan 8.150 nan 0.000 0.489 8 L N 1.323 122.629 121.223 0.139 0.000 2.360 8 L HA 0.580 4.920 4.340 0.000 0.000 0.271 8 L C -0.730 176.186 176.870 0.077 0.000 1.057 8 L CA -0.806 54.071 54.840 0.062 0.000 0.803 8 L CB 1.611 43.680 42.059 0.017 0.000 1.207 8 L HN 0.392 nan 8.230 nan 0.000 0.445 9 V N 1.322 121.258 119.914 0.037 0.000 2.483 9 V HA 0.307 4.427 4.120 0.000 0.000 0.297 9 V C -0.787 175.398 176.094 0.152 0.000 1.027 9 V CA -0.548 61.727 62.300 -0.041 0.000 0.855 9 V CB 1.839 33.345 31.823 -0.528 0.000 0.995 9 V HN 0.880 nan 8.190 nan 0.000 0.424 10 C N 4.343 123.696 119.300 0.089 0.000 2.383 10 C HA 0.646 5.107 4.460 0.000 0.000 0.330 10 C C -0.824 174.261 174.990 0.159 0.000 1.168 10 C CA -0.465 58.636 59.018 0.139 0.000 1.374 10 C CB 0.449 28.212 27.740 0.038 0.000 2.014 10 C HN 0.968 nan 8.230 nan 0.000 0.439 11 D N 4.938 125.459 120.400 0.203 0.000 2.454 11 D HA 0.294 4.934 4.640 0.000 0.000 0.225 11 D C -0.344 176.010 176.300 0.090 0.000 1.081 11 D CA 0.005 54.099 54.000 0.157 0.000 0.864 11 D CB 0.548 41.475 40.800 0.213 0.000 1.040 11 D HN 0.660 nan 8.370 nan 0.000 0.517 12 N N 2.726 121.486 118.700 0.100 0.000 2.444 12 N HA 0.490 5.231 4.740 0.000 0.000 0.271 12 N C 0.184 175.696 175.510 0.004 0.000 1.069 12 N CA -0.395 52.675 53.050 0.032 0.000 0.965 12 N CB 1.896 40.426 38.487 0.072 0.000 1.092 12 N HN 0.429 nan 8.380 nan 0.000 0.476 13 G N -0.044 108.732 108.800 -0.040 0.000 2.630 13 G HA2 0.281 4.242 3.960 0.000 0.000 0.296 13 G HA3 0.281 4.242 3.960 0.000 0.000 0.296 13 G C 0.415 175.297 174.900 -0.031 0.000 1.285 13 G CA -0.490 44.599 45.100 -0.020 0.000 0.958 13 G HN 0.371 nan 8.290 nan 0.000 0.479 14 S N -0.468 115.225 115.700 -0.012 0.000 2.368 14 S HA -0.069 4.401 4.470 0.000 0.000 0.225 14 S C 2.211 176.822 174.600 0.018 0.000 1.030 14 S CA 1.799 59.995 58.200 -0.005 0.000 0.999 14 S CB -0.145 63.046 63.200 -0.014 0.000 0.844 14 S HN 0.840 nan 8.310 nan 0.000 0.459 15 G N -0.177 108.626 108.800 0.005 0.000 2.651 15 G HA2 0.412 4.373 3.960 0.000 0.000 0.207 15 G HA3 0.412 4.373 3.960 0.000 0.000 0.207 15 G C 0.208 175.100 174.900 -0.013 0.000 1.131 15 G CA -0.155 44.958 45.100 0.021 0.000 0.816 15 G HN 0.323 nan 8.290 nan 0.000 0.534 16 L N 1.210 122.400 121.223 -0.054 0.000 2.386 16 L HA 0.532 4.872 4.340 0.000 0.000 0.271 16 L C -0.873 175.862 176.870 -0.224 0.000 0.993 16 L CA -1.022 53.739 54.840 -0.132 0.000 0.819 16 L CB 2.911 44.930 42.059 -0.067 0.000 1.294 16 L HN -0.216 nan 8.230 nan 0.000 0.414 17 V N 2.388 122.012 119.914 -0.483 0.000 2.465 17 V HA 0.342 4.463 4.120 0.000 0.000 0.279 17 V C -0.220 175.532 176.094 -0.569 0.000 1.045 17 V CA -0.596 61.359 62.300 -0.574 0.000 0.938 17 V CB 1.497 32.708 31.823 -1.020 0.000 0.986 17 V HN 0.568 nan 8.190 nan 0.000 0.467 18 K N 3.643 123.866 120.400 -0.296 0.000 2.394 18 K HA 0.805 5.125 4.320 0.000 0.000 0.260 18 K C -0.515 175.972 176.600 -0.188 0.000 0.967 18 K CA 0.042 56.143 56.287 -0.310 0.000 0.855 18 K CB 1.878 34.261 32.500 -0.194 0.000 1.101 18 K HN 0.885 nan 8.250 nan 0.000 0.433 19 A N 1.648 124.289 122.820 -0.298 0.000 2.475 19 A HA 0.946 5.266 4.320 0.000 0.000 0.301 19 A C -0.281 177.161 177.584 -0.237 0.000 1.059 19 A CA -0.114 51.873 52.037 -0.084 0.000 0.710 19 A CB 1.697 20.673 19.000 -0.040 0.000 1.288 19 A HN 0.708 nan 8.150 nan 0.000 0.408 20 G N -0.396 108.429 108.800 0.042 0.000 2.435 20 G HA2 0.515 4.475 3.960 0.000 0.000 0.228 20 G HA3 0.515 4.475 3.960 0.000 0.000 0.228 20 G C -1.698 173.130 174.900 -0.121 0.000 1.198 20 G CA -0.553 44.437 45.100 -0.183 0.000 0.948 20 G HN 0.680 nan 8.290 nan 0.000 0.487 21 F N 1.645 121.846 119.950 0.419 0.000 2.458 21 F HA 0.708 5.235 4.527 0.000 0.000 0.336 21 F C 0.914 176.848 175.800 0.224 0.000 1.114 21 F CA -0.310 57.834 58.000 0.240 0.000 0.987 21 F CB 2.078 41.158 39.000 0.134 0.000 1.130 21 F HN 0.657 nan 8.300 nan 0.000 0.458 22 A N 1.893 124.859 122.820 0.242 0.000 2.561 22 A HA 0.413 4.733 4.320 0.000 0.000 0.234 22 A C 1.307 178.976 177.584 0.143 0.000 1.055 22 A CA 0.867 52.954 52.037 0.084 0.000 0.756 22 A CB -0.657 18.395 19.000 0.087 0.000 0.986 22 A HN 1.645 nan 8.150 nan 0.000 0.505 23 G N 1.470 110.318 108.800 0.080 0.000 2.234 23 G HA2 -0.177 3.783 3.960 0.000 0.000 0.235 23 G HA3 -0.177 3.783 3.960 0.000 0.000 0.235 23 G C -0.056 174.927 174.900 0.138 0.000 0.997 23 G CA 0.350 45.508 45.100 0.095 0.000 0.623 23 G HN 0.829 nan 8.290 nan 0.000 0.514 24 D N 0.915 121.460 120.400 0.242 0.000 2.264 24 D HA 0.445 5.085 4.640 0.000 0.000 0.249 24 D C 1.254 177.754 176.300 0.333 0.000 1.070 24 D CA 0.133 54.309 54.000 0.294 0.000 0.912 24 D CB 1.210 42.252 40.800 0.405 0.000 1.193 24 D HN 0.273 nan 8.370 nan 0.000 0.427 25 D N 0.187 120.723 120.400 0.226 0.000 2.347 25 D HA 0.058 4.698 4.640 0.000 0.000 0.215 25 D C -0.075 176.376 176.300 0.252 0.000 0.976 25 D CA 0.068 54.195 54.000 0.211 0.000 0.884 25 D CB 0.247 41.123 40.800 0.126 0.000 0.915 25 D HN 0.284 nan 8.370 nan 0.000 0.526 26 A N -0.222 122.707 122.820 0.183 0.000 2.612 26 A HA 0.591 4.911 4.320 0.000 0.000 0.293 26 A C -2.928 174.209 177.584 -0.744 0.000 1.075 26 A CA -1.395 50.569 52.037 -0.123 0.000 0.680 26 A CB 1.164 20.119 19.000 -0.077 0.000 1.279 26 A HN -0.047 nan 8.150 nan 0.000 0.411 27 P HA 0.259 nan 4.420 nan 0.000 0.271 27 P C 0.151 177.028 177.300 -0.705 0.000 1.218 27 P CA -0.108 62.041 63.100 -1.586 0.000 0.780 27 P CB 0.952 31.690 31.700 -1.603 0.000 0.901 28 R N 1.940 122.163 120.500 -0.462 0.000 2.193 28 R HA 0.200 4.540 4.340 0.000 0.000 0.213 28 R C 0.324 176.507 176.300 -0.195 0.000 1.055 28 R CA 0.879 56.857 56.100 -0.205 0.000 0.995 28 R CB -0.412 29.857 30.300 -0.051 0.000 0.893 28 R HN 0.645 nan 8.270 nan 0.000 0.459 29 A N -0.635 122.032 122.820 -0.256 0.000 2.427 29 A HA 0.607 4.928 4.320 0.000 0.000 0.298 29 A C -1.573 175.930 177.584 -0.136 0.000 1.036 29 A CA -0.694 51.293 52.037 -0.083 0.000 0.701 29 A CB 1.933 20.980 19.000 0.080 0.000 1.250 29 A HN -0.055 nan 8.150 nan 0.000 0.412 30 V N 3.102 122.979 119.914 -0.061 0.000 2.443 30 V HA 0.745 4.865 4.120 0.000 0.000 0.293 30 V C -0.917 175.219 176.094 0.070 0.000 1.021 30 V CA -0.380 61.833 62.300 -0.145 0.000 0.848 30 V CB 0.443 32.148 31.823 -0.198 0.000 0.998 30 V HN 0.953 nan 8.190 nan 0.000 0.424 31 F N 3.473 123.396 119.950 -0.044 0.000 2.645 31 F HA 0.897 5.424 4.527 0.001 0.000 0.310 31 F C -3.162 172.630 175.800 -0.013 0.000 1.102 31 F CA -3.453 54.539 58.000 -0.014 0.000 0.952 31 F CB 1.222 40.230 39.000 0.014 0.000 1.326 31 F HN 0.193 nan 8.300 nan 0.000 0.456 32 P HA 0.093 nan 4.420 nan 0.000 0.265 32 P C -0.581 176.733 177.300 0.024 0.000 1.193 32 P CA 0.059 63.185 63.100 0.043 0.000 0.765 32 P CB 0.655 32.398 31.700 0.071 0.000 0.823 33 S N 3.591 119.264 115.700 -0.044 0.000 3.919 33 S HA 0.322 4.792 4.470 0.000 0.000 0.245 33 S C 0.354 174.899 174.600 -0.091 0.000 1.344 33 S CA -0.100 58.059 58.200 -0.068 0.000 0.896 33 S CB -1.053 62.098 63.200 -0.081 0.000 1.557 33 S HN 0.301 nan 8.310 nan 0.000 0.468 34 I N 1.250 121.753 120.570 -0.111 0.000 2.802 34 I HA 0.461 4.631 4.170 0.000 0.000 0.298 34 I C -0.957 175.045 176.117 -0.192 0.000 1.176 34 I CA -0.982 60.157 61.300 -0.268 0.000 1.025 34 I CB 2.409 40.231 38.000 -0.296 0.000 1.243 34 I HN 0.057 nan 8.210 nan 0.000 0.424 35 V N 3.151 122.930 119.914 -0.226 0.000 2.588 35 V HA 0.774 4.894 4.120 0.000 0.000 0.304 35 V C 0.077 176.100 176.094 -0.119 0.000 1.042 35 V CA -0.481 61.738 62.300 -0.136 0.000 0.877 35 V CB 1.819 33.582 31.823 -0.099 0.000 0.996 35 V HN 0.904 nan 8.190 nan 0.000 0.425 36 G N 3.548 112.319 108.800 -0.048 0.000 2.513 36 G HA2 0.724 4.685 3.960 0.000 0.000 0.317 36 G HA3 0.724 4.685 3.960 0.000 0.000 0.317 36 G C -0.958 173.964 174.900 0.037 0.000 1.277 36 G CA -0.814 44.280 45.100 -0.010 0.000 0.955 36 G HN 0.583 nan 8.290 nan 0.000 0.484 37 R N 2.315 122.824 120.500 0.015 0.000 2.514 37 R HA 0.415 4.756 4.340 0.000 0.000 0.301 37 R C -2.506 173.811 176.300 0.028 0.000 0.962 37 R CA -1.728 54.381 56.100 0.015 0.000 0.882 37 R CB 2.653 32.944 30.300 -0.016 0.000 1.143 37 R HN 0.382 nan 8.270 nan 0.000 0.452 38 P HA 0.036 nan 4.420 nan 0.000 0.268 38 P C -0.300 176.982 177.300 -0.029 0.000 1.204 38 P CA -0.037 63.097 63.100 0.057 0.000 0.768 38 P CB 0.805 32.566 31.700 0.101 0.000 0.842 39 R N 1.476 121.918 120.500 -0.097 0.000 2.276 39 R HA 0.062 4.402 4.340 0.000 0.000 0.203 39 R C 0.651 176.600 176.300 -0.584 0.000 1.017 39 R CA 0.642 56.547 56.100 -0.325 0.000 1.010 39 R CB -0.155 29.907 30.300 -0.397 0.000 0.900 39 R HN 0.667 nan 8.270 nan 0.000 0.469 40 H N -0.550 118.537 119.070 0.027 0.000 2.990 40 H HA 0.254 4.810 4.556 0.000 0.000 0.343 40 H C -0.573 174.772 175.328 0.028 0.000 1.270 40 H CA -0.768 55.294 56.048 0.023 0.000 1.118 40 H CB 1.291 31.065 29.762 0.020 0.000 1.861 40 H HN -0.148 nan 8.280 nan 0.000 0.544 41 Q N 0.876 120.776 119.800 0.167 0.000 2.274 41 Q HA 0.543 4.883 4.340 0.000 0.000 0.256 41 Q C 0.139 176.187 176.000 0.081 0.000 0.927 41 Q CA -0.399 55.461 55.803 0.094 0.000 0.939 41 Q CB 2.069 30.848 28.738 0.067 0.000 1.201 41 Q HN 0.922 nan 8.270 nan 0.000 0.426 42 G N 0.223 109.065 108.800 0.071 0.000 2.322 42 G HA2 0.409 4.369 3.960 0.000 0.000 0.295 42 G HA3 0.409 4.369 3.960 0.000 0.000 0.295 42 G C -1.419 173.521 174.900 0.066 0.000 1.369 42 G CA -0.303 44.833 45.100 0.060 0.000 0.821 42 G HN 0.503 nan 8.290 nan 0.000 0.536 43 V N -2.531 117.419 119.914 0.058 0.000 2.962 43 V HA 0.847 4.967 4.120 0.000 0.000 0.313 43 V C 0.236 176.368 176.094 0.064 0.000 1.099 43 V CA -1.389 60.951 62.300 0.068 0.000 0.971 43 V CB 1.947 33.799 31.823 0.049 0.000 1.028 43 V HN 0.846 nan 8.190 nan 0.000 0.430 44 M N 2.034 121.682 119.600 0.079 0.000 2.243 44 M HA 0.337 4.817 4.480 0.000 0.000 0.341 44 M C 0.112 176.437 176.300 0.042 0.000 1.130 44 M CA -0.147 55.186 55.300 0.055 0.000 1.162 44 M CB 0.914 33.553 32.600 0.065 0.000 1.497 44 M HN 0.616 nan 8.290 nan 0.000 0.456 45 V N 2.747 122.678 119.914 0.028 0.000 2.617 45 V HA 0.220 4.340 4.120 0.000 0.000 0.304 45 V C 1.435 177.544 176.094 0.025 0.000 1.040 45 V CA 1.666 63.980 62.300 0.023 0.000 1.149 45 V CB 0.144 31.976 31.823 0.016 0.000 0.914 45 V HN 1.167 nan 8.190 nan 0.000 0.487 46 G N 4.088 112.902 108.800 0.023 0.000 2.205 46 G HA2 -0.213 3.747 3.960 0.000 0.000 0.261 46 G HA3 -0.213 3.747 3.960 0.000 0.000 0.261 46 G C 0.108 175.024 174.900 0.028 0.000 0.980 46 G CA 0.317 45.430 45.100 0.023 0.000 0.632 46 G HN 0.471 nan 8.290 nan 0.000 0.533 47 M N 0.635 120.257 119.600 0.036 0.000 2.654 47 M HA 0.636 5.117 4.480 0.000 0.000 0.310 47 M C 1.016 177.337 176.300 0.036 0.000 1.211 47 M CA -0.245 55.081 55.300 0.043 0.000 0.947 47 M CB 0.965 33.606 32.600 0.067 0.000 1.647 47 M HN 0.271 nan 8.290 nan 0.000 0.481 48 G N 0.326 109.143 108.800 0.028 0.000 2.522 48 G HA2 0.415 4.375 3.960 0.000 0.000 0.304 48 G HA3 0.415 4.375 3.960 0.000 0.000 0.304 48 G C -0.704 174.206 174.900 0.016 0.000 1.210 48 G CA -0.413 44.698 45.100 0.017 0.000 0.960 48 G HN 0.691 nan 8.290 nan 0.000 0.497 49 Q N -0.391 119.412 119.800 0.005 0.000 2.352 49 Q HA 0.350 4.690 4.340 0.000 0.000 0.260 49 Q C -0.408 175.565 176.000 -0.046 0.000 0.976 49 Q CA 0.178 55.980 55.803 -0.001 0.000 0.881 49 Q CB 0.520 29.259 28.738 0.003 0.000 1.235 49 Q HN 0.340 nan 8.270 nan 0.000 0.419 50 K N 3.627 123.974 120.400 -0.088 0.000 2.324 50 K HA 0.217 4.538 4.320 0.000 0.000 0.253 50 K C -0.663 175.812 176.600 -0.209 0.000 0.932 50 K CA -0.858 55.297 56.287 -0.221 0.000 0.799 50 K CB 1.664 33.869 32.500 -0.491 0.000 1.154 50 K HN 0.620 nan 8.250 nan 0.000 0.425 51 D N 0.741 121.030 120.400 -0.185 0.000 2.224 51 D HA -0.069 4.571 4.640 0.000 0.000 0.205 51 D C 0.422 176.636 176.300 -0.143 0.000 0.965 51 D CA 1.144 55.068 54.000 -0.126 0.000 0.852 51 D CB 0.373 41.113 40.800 -0.100 0.000 0.947 51 D HN 0.605 nan 8.370 nan 0.000 0.494 52 S N -1.476 114.074 115.700 -0.250 0.000 2.565 52 S HA 0.515 4.986 4.470 0.000 0.000 0.274 52 S C -1.413 172.986 174.600 -0.335 0.000 1.144 52 S CA -1.026 57.058 58.200 -0.194 0.000 0.849 52 S CB 1.059 64.197 63.200 -0.104 0.000 1.103 52 S HN -0.017 nan 8.310 nan 0.000 0.455 53 Y N -0.103 120.162 120.300 -0.058 0.000 2.562 53 Y HA 0.808 5.358 4.550 0.000 0.000 0.343 53 Y C -0.157 175.657 175.900 -0.144 0.000 1.025 53 Y CA -0.946 57.104 58.100 -0.083 0.000 1.082 53 Y CB 2.167 40.583 38.460 -0.073 0.000 1.264 53 Y HN 0.700 nan 8.280 nan 0.000 0.478 54 V N 0.846 120.713 119.914 -0.078 0.000 2.876 54 V HA 0.793 4.913 4.120 0.000 0.000 0.312 54 V C 0.391 176.252 176.094 -0.390 0.000 1.085 54 V CA -0.310 61.815 62.300 -0.291 0.000 0.945 54 V CB 1.183 32.683 31.823 -0.539 0.000 1.017 54 V HN 1.099 nan 8.190 nan 0.000 0.428 55 G N 3.311 111.999 108.800 -0.186 0.000 2.531 55 G HA2 -0.370 3.590 3.960 0.000 0.000 0.274 55 G HA3 -0.370 3.590 3.960 0.000 0.000 0.274 55 G C 0.706 175.614 174.900 0.013 0.000 1.159 55 G CA 1.256 46.366 45.100 0.016 0.000 0.969 55 G HN 1.007 nan 8.290 nan 0.000 0.554 56 D N 0.139 120.562 120.400 0.039 0.000 2.149 56 D HA -0.057 4.584 4.640 0.000 0.000 0.198 56 D C 2.181 178.467 176.300 -0.022 0.000 0.990 56 D CA 2.332 56.353 54.000 0.035 0.000 0.839 56 D CB -0.194 40.639 40.800 0.055 0.000 0.948 56 D HN 0.600 nan 8.370 nan 0.000 0.460 57 E N -0.375 119.797 120.200 -0.047 0.000 2.072 57 E HA -0.152 4.198 4.350 0.000 0.000 0.191 57 E C 2.173 178.677 176.600 -0.159 0.000 0.985 57 E CA 0.878 57.223 56.400 -0.092 0.000 0.801 57 E CB -0.201 29.490 29.700 -0.015 0.000 0.750 57 E HN 0.408 nan 8.360 nan 0.000 0.452 58 A N 1.274 124.037 122.820 -0.095 0.000 1.883 58 A HA -0.289 4.031 4.320 0.000 0.000 0.217 58 A C 2.130 179.657 177.584 -0.094 0.000 1.186 58 A CA 1.939 53.920 52.037 -0.094 0.000 0.624 58 A CB -0.587 18.375 19.000 -0.063 0.000 0.822 58 A HN 0.155 nan 8.150 nan 0.000 0.444 59 Q N 1.078 120.841 119.800 -0.061 0.000 2.030 59 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 59 Q C 2.165 178.141 176.000 -0.041 0.000 0.986 59 Q CA 2.996 58.780 55.803 -0.032 0.000 0.843 59 Q CB -0.666 28.073 28.738 0.002 0.000 0.904 59 Q HN 0.706 nan 8.270 nan 0.000 0.420 60 S N -1.194 114.472 115.700 -0.057 0.000 2.555 60 S HA -0.003 4.468 4.470 0.000 0.000 0.230 60 S C 1.023 175.568 174.600 -0.092 0.000 0.978 60 S CA 0.658 58.822 58.200 -0.060 0.000 0.934 60 S CB -0.025 63.143 63.200 -0.054 0.000 0.766 60 S HN 0.417 nan 8.310 nan 0.000 0.533 61 K N 0.705 121.022 120.400 -0.139 0.000 2.478 61 K HA 0.226 4.546 4.320 0.000 0.000 0.205 61 K C 1.559 178.097 176.600 -0.103 0.000 1.033 61 K CA -0.196 55.995 56.287 -0.161 0.000 1.091 61 K CB 0.407 32.712 32.500 -0.325 0.000 0.844 61 K HN 0.477 nan 8.250 nan 0.000 0.507 62 R N 0.435 120.896 120.500 -0.065 0.000 2.139 62 R HA -0.115 4.225 4.340 0.000 0.000 0.243 62 R C 1.940 178.234 176.300 -0.011 0.000 1.145 62 R CA 1.845 57.924 56.100 -0.034 0.000 0.976 62 R CB -0.998 29.297 30.300 -0.009 0.000 0.866 62 R HN 0.126 nan 8.270 nan 0.000 0.449 63 G N 2.219 111.016 108.800 -0.005 0.000 2.470 63 G HA2 -0.169 3.792 3.960 0.000 0.000 0.220 63 G HA3 -0.169 3.792 3.960 0.000 0.000 0.220 63 G C 1.393 176.312 174.900 0.032 0.000 1.121 63 G CA 0.906 46.015 45.100 0.015 0.000 0.766 63 G HN 0.605 nan 8.290 nan 0.000 0.553 64 I N -2.391 118.194 120.570 0.024 0.000 3.877 64 I HA 0.535 4.705 4.170 0.000 0.000 0.332 64 I C -0.157 175.986 176.117 0.044 0.000 1.525 64 I CA -0.416 60.923 61.300 0.065 0.000 1.146 64 I CB 0.153 38.197 38.000 0.073 0.000 1.137 64 I HN -0.143 nan 8.210 nan 0.000 0.424 65 L N -0.268 120.964 121.223 0.016 0.000 2.257 65 L HA 0.645 4.985 4.340 0.000 0.000 0.257 65 L C -0.373 176.492 176.870 -0.008 0.000 1.033 65 L CA -0.780 54.065 54.840 0.008 0.000 0.835 65 L CB 2.314 44.377 42.059 0.007 0.000 1.398 65 L HN -0.098 nan 8.230 nan 0.000 0.429 66 T N 2.310 116.856 114.554 -0.014 0.000 2.791 66 T HA 0.542 4.893 4.350 0.000 0.000 0.288 66 T C -0.333 174.348 174.700 -0.031 0.000 0.999 66 T CA -0.382 61.708 62.100 -0.017 0.000 0.952 66 T CB 0.702 69.556 68.868 -0.022 0.000 0.938 66 T HN 0.201 nan 8.240 nan 0.000 0.444 67 L N 3.488 124.690 121.223 -0.035 0.000 2.360 67 L HA 0.652 4.993 4.340 0.000 0.000 0.271 67 L C 0.279 177.073 176.870 -0.127 0.000 1.057 67 L CA -0.901 53.864 54.840 -0.125 0.000 0.803 67 L CB 1.092 43.054 42.059 -0.162 0.000 1.207 67 L HN 0.400 nan 8.230 nan 0.000 0.445 68 K N 2.187 122.426 120.400 -0.270 0.000 2.501 68 K HA 0.410 4.731 4.320 0.000 0.000 0.252 68 K C -1.829 174.557 176.600 -0.358 0.000 0.934 68 K CA -0.764 55.426 56.287 -0.163 0.000 0.797 68 K CB 2.420 34.872 32.500 -0.079 0.000 1.270 68 K HN 0.269 nan 8.250 nan 0.000 0.431 69 Y N 1.459 121.723 120.300 -0.060 0.000 2.491 69 Y HA 0.240 4.791 4.550 0.000 0.000 0.334 69 Y C -1.777 174.058 175.900 -0.109 0.000 0.969 69 Y CA -2.434 55.620 58.100 -0.077 0.000 1.241 69 Y CB 0.911 39.333 38.460 -0.064 0.000 1.105 69 Y HN 0.449 nan 8.280 nan 0.000 0.503 70 P HA 0.012 nan 4.420 nan 0.000 0.237 70 P C -0.241 176.953 177.300 -0.177 0.000 1.178 70 P CA 1.172 64.180 63.100 -0.153 0.000 0.766 70 P CB 0.514 32.074 31.700 -0.233 0.000 0.876 71 I N 0.069 120.582 120.570 -0.095 0.000 2.411 71 I HA 0.242 4.413 4.170 0.000 0.000 0.284 71 I C 0.366 176.456 176.117 -0.044 0.000 1.012 71 I CA -0.568 60.672 61.300 -0.099 0.000 1.119 71 I CB 1.871 39.812 38.000 -0.099 0.000 1.261 71 I HN -0.136 nan 8.210 nan 0.000 0.448 75 I N 2.254 122.827 120.570 0.006 0.000 2.428 75 I HA 0.466 4.636 4.170 0.000 0.000 0.296 75 I C 0.275 176.337 176.117 -0.091 0.000 0.985 75 I CA -1.537 59.757 61.300 -0.009 0.000 1.260 75 I CB 1.360 39.367 38.000 0.011 0.000 1.389 75 I HN -0.049 nan 8.210 nan 0.000 0.484 76 I N 5.048 125.522 120.570 -0.160 0.000 2.396 76 I HA 0.080 4.250 4.170 0.000 0.000 0.289 76 I C 1.249 177.074 176.117 -0.486 0.000 1.056 76 I CA 0.167 61.219 61.300 -0.413 0.000 1.365 76 I CB 0.955 38.526 38.000 -0.716 0.000 1.407 76 I HN 0.737 nan 8.210 nan 0.000 0.509 77 T N 0.567 114.868 114.554 -0.422 0.000 2.959 77 T HA 0.143 4.494 4.350 0.000 0.000 0.254 77 T C 0.506 174.994 174.700 -0.353 0.000 1.003 77 T CA -0.202 61.717 62.100 -0.301 0.000 0.950 77 T CB 0.048 68.835 68.868 -0.134 0.000 1.090 77 T HN 0.412 nan 8.240 nan 0.000 0.503 78 N N -0.091 118.338 118.700 -0.451 0.000 2.531 78 N HA 0.324 5.064 4.740 0.000 0.000 0.268 78 N C -0.565 174.755 175.510 -0.318 0.000 1.023 78 N CA -0.960 51.916 53.050 -0.289 0.000 0.896 78 N CB 0.867 39.264 38.487 -0.149 0.000 1.233 78 N HN 0.286 nan 8.380 nan 0.000 0.512 79 W N 1.656 122.970 121.300 0.023 0.000 2.443 79 W HA 0.047 4.707 4.660 0.000 0.000 0.296 79 W C 1.406 177.955 176.519 0.050 0.000 1.202 79 W CA 0.114 57.486 57.345 0.047 0.000 1.312 79 W CB 0.261 29.775 29.460 0.090 0.000 1.120 79 W HN 0.449 nan 8.180 nan 0.000 0.536 80 D N 0.369 120.915 120.400 0.244 0.000 2.133 80 D HA -0.189 4.451 4.640 0.000 0.000 0.195 80 D C 1.397 177.754 176.300 0.095 0.000 0.997 80 D CA 1.690 55.782 54.000 0.153 0.000 0.840 80 D CB -0.520 40.340 40.800 0.100 0.000 0.947 80 D HN 0.114 nan 8.370 nan 0.000 0.452 81 D N -0.747 119.671 120.400 0.029 0.000 2.194 81 D HA -0.040 4.600 4.640 0.000 0.000 0.204 81 D C 1.877 178.130 176.300 -0.077 0.000 0.964 81 D CA 0.256 54.239 54.000 -0.028 0.000 0.846 81 D CB -0.164 40.596 40.800 -0.068 0.000 0.962 81 D HN 0.088 nan 8.370 nan 0.000 0.490 82 M N 0.872 120.385 119.600 -0.145 0.000 2.117 82 M HA -0.104 4.376 4.480 0.000 0.000 0.262 82 M C 1.815 177.982 176.300 -0.222 0.000 1.065 82 M CA 1.478 56.553 55.300 -0.374 0.000 1.114 82 M CB -0.171 32.089 32.600 -0.567 0.000 1.361 82 M HN -0.093 nan 8.290 nan 0.000 0.408 83 E N -0.339 119.957 120.200 0.159 0.000 2.085 83 E HA -0.245 4.106 4.350 0.000 0.000 0.194 83 E C 1.842 178.716 176.600 0.456 0.000 0.994 83 E CA 1.523 58.220 56.400 0.495 0.000 0.801 83 E CB -0.002 29.935 29.700 0.394 0.000 0.743 83 E HN 0.516 nan 8.360 nan 0.000 0.453 84 K N -0.032 120.504 120.400 0.228 0.000 2.147 84 K HA -0.136 4.184 4.320 0.000 0.000 0.205 84 K C 2.130 178.884 176.600 0.257 0.000 1.049 84 K CA 1.051 57.457 56.287 0.199 0.000 0.936 84 K CB -0.061 32.479 32.500 0.067 0.000 0.722 84 K HN 0.241 nan 8.250 nan 0.000 0.446 85 I N -0.401 120.250 120.570 0.135 0.000 2.233 85 I HA -0.224 3.946 4.170 0.000 0.000 0.243 85 I C 1.995 178.239 176.117 0.212 0.000 1.093 85 I CA 0.779 62.150 61.300 0.118 0.000 1.380 85 I CB -0.128 37.829 38.000 -0.073 0.000 1.067 85 I HN 0.285 nan 8.210 nan 0.000 0.413 86 W N 0.580 121.964 121.300 0.140 0.000 2.374 86 W HA -0.220 4.440 4.660 0.000 0.000 0.288 86 W C 2.641 179.057 176.519 -0.173 0.000 1.218 86 W CA 1.701 58.954 57.345 -0.154 0.000 1.245 86 W CB -1.185 28.160 29.460 -0.191 0.000 1.126 86 W HN 0.394 nan 8.180 nan 0.000 0.545 87 H N -1.425 117.912 119.070 0.445 0.000 2.307 87 H HA -0.206 4.350 4.556 0.000 0.000 0.303 87 H C 2.323 177.918 175.328 0.445 0.000 1.073 87 H CA 2.573 59.003 56.048 0.636 0.000 1.338 87 H CB -0.670 29.515 29.762 0.706 0.000 1.389 87 H HN 0.065 nan 8.280 nan 0.000 0.503 88 H N -0.311 119.001 119.070 0.404 0.000 2.390 88 H HA -0.141 4.416 4.556 0.000 0.000 0.298 88 H C 1.948 177.253 175.328 -0.038 0.000 1.106 88 H CA 2.418 58.565 56.048 0.164 0.000 1.297 88 H CB -0.413 29.394 29.762 0.075 0.000 1.375 88 H HN 0.401 nan 8.280 nan 0.000 0.509 89 T N 0.236 114.750 114.554 -0.065 0.000 2.614 89 T HA -0.141 4.209 4.350 0.000 0.000 0.263 89 T C 1.589 176.074 174.700 -0.358 0.000 1.055 89 T CA 1.652 63.624 62.100 -0.214 0.000 1.162 89 T CB -0.543 68.238 68.868 -0.145 0.000 0.863 89 T HN 0.194 nan 8.240 nan 0.000 0.414 90 F N 0.620 120.406 119.950 -0.273 0.000 2.011 90 F HA -0.089 4.438 4.527 0.000 0.000 0.296 90 F C 2.318 177.857 175.800 -0.435 0.000 1.144 90 F CA 1.223 58.946 58.000 -0.461 0.000 1.185 90 F CB -1.319 37.221 39.000 -0.767 0.000 0.961 90 F HN 0.207 nan 8.300 nan 0.000 0.485 91 Y N -0.480 119.787 120.300 -0.055 0.000 2.263 91 Y HA -0.082 4.468 4.550 0.000 0.000 0.292 91 Y C 2.083 177.890 175.900 -0.155 0.000 1.130 91 Y CA 1.509 59.533 58.100 -0.127 0.000 1.179 91 Y CB -1.024 37.286 38.460 -0.251 0.000 0.998 91 Y HN 0.139 nan 8.280 nan 0.000 0.532 92 N N -1.039 117.579 118.700 -0.137 0.000 2.428 92 N HA -0.071 4.669 4.740 0.000 0.000 0.181 92 N C 1.591 176.917 175.510 -0.307 0.000 1.028 92 N CA 0.559 53.463 53.050 -0.244 0.000 0.877 92 N CB 0.152 38.379 38.487 -0.433 0.000 1.064 92 N HN 0.110 nan 8.380 nan 0.000 0.434 93 E N 1.135 121.058 120.200 -0.460 0.000 2.021 93 E HA 0.041 4.391 4.350 0.000 0.000 0.189 93 E C 1.868 178.360 176.600 -0.181 0.000 0.980 93 E CA 0.747 56.938 56.400 -0.349 0.000 0.803 93 E CB -0.048 29.396 29.700 -0.426 0.000 0.766 93 E HN 0.322 nan 8.360 nan 0.000 0.449 94 L N -0.141 120.975 121.223 -0.178 0.000 2.509 94 L HA 0.183 4.523 4.340 0.000 0.000 0.222 94 L C 0.512 177.382 176.870 -0.000 0.000 1.123 94 L CA -0.004 54.765 54.840 -0.119 0.000 0.856 94 L CB 0.022 41.922 42.059 -0.265 0.000 0.985 94 L HN 0.094 nan 8.230 nan 0.000 0.456 95 R N 0.531 121.010 120.500 -0.034 0.000 3.422 95 R HA -0.146 4.194 4.340 0.000 0.000 0.267 95 R C -0.684 175.641 176.300 0.041 0.000 1.074 95 R CA 0.588 56.698 56.100 0.017 0.000 0.718 95 R CB -1.586 28.736 30.300 0.036 0.000 1.157 95 R HN 0.332 nan 8.270 nan 0.000 0.440 96 V N -4.183 115.726 119.914 -0.008 0.000 3.126 96 V HA 0.931 5.051 4.120 0.000 0.000 0.314 96 V C -0.076 175.961 176.094 -0.095 0.000 1.138 96 V CA -0.590 61.708 62.300 -0.003 0.000 1.034 96 V CB 2.273 34.050 31.823 -0.076 0.000 1.075 96 V HN 0.161 nan 8.190 nan 0.000 0.442 97 A N 2.602 125.424 122.820 0.004 0.000 2.279 97 A HA 0.722 5.042 4.320 0.000 0.000 0.306 97 A C -1.174 176.334 177.584 -0.128 0.000 1.300 97 A CA -1.541 50.458 52.037 -0.063 0.000 0.925 97 A CB 0.401 19.429 19.000 0.048 0.000 1.152 97 A HN 0.803 nan 8.150 nan 0.000 0.544 98 P HA -0.236 nan 4.420 nan 0.000 0.218 98 P C 0.990 178.110 177.300 -0.301 0.000 1.148 98 P CA 1.412 64.098 63.100 -0.691 0.000 0.822 98 P CB 0.147 31.137 31.700 -1.183 0.000 0.784 99 E N 1.268 121.365 120.200 -0.171 0.000 2.515 99 E HA -0.175 4.175 4.350 0.000 0.000 0.201 99 E C 0.872 177.399 176.600 -0.123 0.000 1.071 99 E CA 0.860 57.198 56.400 -0.105 0.000 0.880 99 E CB -0.589 29.086 29.700 -0.041 0.000 0.828 99 E HN 0.545 nan 8.360 nan 0.000 0.540 100 E N 0.152 120.253 120.200 -0.164 0.000 2.876 100 E HA 0.144 4.494 4.350 0.000 0.000 0.208 100 E C -0.493 175.755 176.600 -0.588 0.000 0.981 100 E CA -0.495 55.721 56.400 -0.307 0.000 1.174 100 E CB 0.045 29.560 29.700 -0.309 0.000 1.047 100 E HN 0.174 nan 8.360 nan 0.000 0.477 101 H N 1.198 120.171 119.070 -0.161 0.000 2.782 101 H HA 0.342 4.898 4.556 0.000 0.000 0.347 101 H C -2.736 172.443 175.328 -0.249 0.000 1.038 101 H CA -1.927 54.026 56.048 -0.158 0.000 1.255 101 H CB 2.138 31.854 29.762 -0.077 0.000 1.623 101 H HN 0.033 nan 8.280 nan 0.000 0.525 102 P HA 0.048 nan 4.420 nan 0.000 0.269 102 P C -0.402 176.706 177.300 -0.320 0.000 1.209 102 P CA 0.148 62.893 63.100 -0.593 0.000 0.776 102 P CB 0.688 31.542 31.700 -1.410 0.000 0.876 103 T N 2.651 117.119 114.554 -0.143 0.000 2.879 103 T HA 0.417 4.767 4.350 0.000 0.000 0.290 103 T C -0.732 174.195 174.700 0.380 0.000 0.993 103 T CA -0.436 61.729 62.100 0.108 0.000 0.975 103 T CB 0.689 69.573 68.868 0.026 0.000 0.981 103 T HN 0.144 nan 8.240 nan 0.000 0.439 104 L N 4.752 126.215 121.223 0.401 0.000 2.289 104 L HA 0.659 5.000 4.340 0.000 0.000 0.285 104 L C -1.199 175.763 176.870 0.154 0.000 1.049 104 L CA -0.326 54.715 54.840 0.335 0.000 0.804 104 L CB 0.302 42.466 42.059 0.176 0.000 1.195 104 L HN 0.596 nan 8.230 nan 0.000 0.428 105 L N 3.724 125.039 121.223 0.152 0.000 2.333 105 L HA 0.674 5.014 4.340 0.000 0.000 0.269 105 L C 0.097 177.044 176.870 0.128 0.000 1.010 105 L CA -0.772 54.134 54.840 0.111 0.000 0.818 105 L CB 2.239 44.340 42.059 0.071 0.000 1.306 105 L HN 0.715 nan 8.230 nan 0.000 0.430 106 T N -1.564 113.068 114.554 0.130 0.000 2.940 106 T HA 0.667 5.018 4.350 0.000 0.000 0.288 106 T C -0.644 174.129 174.700 0.122 0.000 1.033 106 T CA -0.769 61.395 62.100 0.105 0.000 1.033 106 T CB 2.116 71.029 68.868 0.075 0.000 1.079 106 T HN 0.726 nan 8.240 nan 0.000 0.496 107 E N 0.587 120.842 120.200 0.090 0.000 2.369 107 E HA 0.679 5.029 4.350 0.000 0.000 0.270 107 E C -0.632 175.989 176.600 0.036 0.000 0.909 107 E CA -1.642 54.810 56.400 0.088 0.000 0.775 107 E CB 1.718 31.481 29.700 0.105 0.000 1.270 107 E HN 0.850 nan 8.360 nan 0.000 0.445 108 A N 1.993 124.829 122.820 0.026 0.000 2.406 108 A HA 0.399 4.719 4.320 0.000 0.000 0.243 108 A C -2.029 175.489 177.584 -0.110 0.000 1.082 108 A CA -1.086 50.930 52.037 -0.035 0.000 0.786 108 A CB -0.526 18.482 19.000 0.013 0.000 1.029 108 A HN 0.577 nan 8.150 nan 0.000 0.495 109 P HA 0.138 nan 4.420 nan 0.000 0.269 109 P C 0.284 177.470 177.300 -0.191 0.000 1.217 109 P CA 0.188 63.114 63.100 -0.289 0.000 0.783 109 P CB 0.262 31.650 31.700 -0.520 0.000 0.898 110 L N -3.159 118.008 121.223 -0.093 0.000 4.179 110 L HA -0.278 4.062 4.340 0.000 0.000 0.418 110 L C 0.617 177.492 176.870 0.010 0.000 1.168 110 L CA 0.160 54.984 54.840 -0.027 0.000 0.972 110 L CB -2.187 39.865 42.059 -0.012 0.000 2.005 110 L HN 0.508 nan 8.230 nan 0.000 0.935 111 N N 1.593 120.304 118.700 0.018 0.000 2.411 111 N HA 0.189 4.929 4.740 0.000 0.000 0.261 111 N C -2.017 173.542 175.510 0.081 0.000 1.248 111 N CA -0.757 52.331 53.050 0.063 0.000 0.885 111 N CB 0.658 39.196 38.487 0.085 0.000 1.062 111 N HN -0.009 nan 8.380 nan 0.000 0.471 112 P HA 0.032 nan 4.420 nan 0.000 0.269 112 P C 0.455 177.831 177.300 0.127 0.000 1.209 112 P CA -0.125 63.032 63.100 0.094 0.000 0.776 112 P CB 0.649 32.413 31.700 0.106 0.000 0.876 113 K N 1.874 122.333 120.400 0.099 0.000 2.032 113 K HA -0.181 4.139 4.320 0.000 0.000 0.209 113 K C 1.919 178.653 176.600 0.223 0.000 1.048 113 K CA 1.935 58.322 56.287 0.165 0.000 0.927 113 K CB -0.733 31.753 32.500 -0.022 0.000 0.712 113 K HN 0.495 nan 8.250 nan 0.000 0.441 114 A N 2.063 124.977 122.820 0.157 0.000 1.986 114 A HA -0.238 4.082 4.320 0.000 0.000 0.220 114 A C 1.960 179.641 177.584 0.161 0.000 1.171 114 A CA 1.648 53.770 52.037 0.140 0.000 0.640 114 A CB -0.585 18.483 19.000 0.113 0.000 0.811 114 A HN 0.343 nan 8.150 nan 0.000 0.451 115 N N -0.673 118.167 118.700 0.233 0.000 2.106 115 N HA -0.153 4.587 4.740 0.000 0.000 0.188 115 N C 2.054 177.751 175.510 0.312 0.000 1.029 115 N CA 1.341 54.608 53.050 0.363 0.000 0.848 115 N CB -0.220 38.473 38.487 0.343 0.000 1.007 115 N HN 0.591 nan 8.380 nan 0.000 0.423 116 R N 1.242 121.887 120.500 0.242 0.000 2.127 116 R HA -0.098 4.242 4.340 0.000 0.000 0.238 116 R C 1.730 178.097 176.300 0.112 0.000 1.134 116 R CA 1.381 57.594 56.100 0.189 0.000 0.975 116 R CB 0.063 30.475 30.300 0.186 0.000 0.865 116 R HN 0.330 nan 8.270 nan 0.000 0.447 117 E N -0.152 120.103 120.200 0.093 0.000 2.072 117 E HA -0.198 4.153 4.350 0.000 0.000 0.190 117 E C 1.866 178.467 176.600 0.003 0.000 0.982 117 E CA 1.086 57.508 56.400 0.038 0.000 0.803 117 E CB 0.064 29.795 29.700 0.052 0.000 0.755 117 E HN 0.058 nan 8.360 nan 0.000 0.453 118 K N 1.053 121.392 120.400 -0.102 0.000 2.097 118 K HA -0.115 4.205 4.320 0.000 0.000 0.206 118 K C 1.974 178.408 176.600 -0.276 0.000 1.049 118 K CA 1.138 57.205 56.287 -0.367 0.000 0.933 118 K CB -0.156 31.793 32.500 -0.918 0.000 0.717 118 K HN 0.051 nan 8.250 nan 0.000 0.442 119 M N -0.080 119.504 119.600 -0.028 0.000 2.080 119 M HA -0.217 4.263 4.480 0.000 0.000 0.260 119 M C 1.508 177.830 176.300 0.037 0.000 1.068 119 M CA 2.220 57.649 55.300 0.215 0.000 1.109 119 M CB -0.283 32.516 32.600 0.331 0.000 1.342 119 M HN 0.208 nan 8.290 nan 0.000 0.405 120 T N -0.277 114.297 114.554 0.033 0.000 2.746 120 T HA -0.240 4.110 4.350 0.000 0.000 0.267 120 T C 1.626 176.337 174.700 0.019 0.000 1.039 120 T CA 1.693 63.805 62.100 0.021 0.000 1.142 120 T CB -0.394 68.572 68.868 0.163 0.000 0.866 120 T HN 0.556 nan 8.240 nan 0.000 0.444 121 Q N 0.417 120.274 119.800 0.095 0.000 2.124 121 Q HA -0.069 4.271 4.340 0.000 0.000 0.202 121 Q C 2.262 178.270 176.000 0.014 0.000 0.977 121 Q CA 1.237 57.113 55.803 0.122 0.000 0.850 121 Q CB -0.286 28.523 28.738 0.119 0.000 0.901 121 Q HN 0.537 nan 8.270 nan 0.000 0.429 122 I N 0.187 120.765 120.570 0.014 0.000 2.286 122 I HA -0.268 3.902 4.170 0.000 0.000 0.245 122 I C 2.380 178.537 176.117 0.066 0.000 1.104 122 I CA 0.639 61.985 61.300 0.076 0.000 1.397 122 I CB -0.174 37.986 38.000 0.266 0.000 1.072 122 I HN 0.312 nan 8.210 nan 0.000 0.417 123 M N -0.273 119.292 119.600 -0.058 0.000 2.108 123 M HA -0.208 4.272 4.480 0.000 0.000 0.261 123 M C 2.349 178.488 176.300 -0.269 0.000 1.066 123 M CA 2.099 57.290 55.300 -0.182 0.000 1.107 123 M CB -1.014 31.298 32.600 -0.481 0.000 1.356 123 M HN 0.150 nan 8.290 nan 0.000 0.406 124 F N 0.352 120.152 119.950 -0.250 0.000 2.149 124 F HA -0.066 4.461 4.527 0.000 0.000 0.294 124 F C 2.403 178.059 175.800 -0.240 0.000 1.095 124 F CA 1.122 58.894 58.000 -0.380 0.000 1.276 124 F CB -0.575 37.846 39.000 -0.965 0.000 1.023 124 F HN 0.241 nan 8.300 nan 0.000 0.480 125 E N -1.297 118.894 120.200 -0.015 0.000 2.276 125 E HA -0.030 4.321 4.350 0.000 0.000 0.193 125 E C 1.851 178.428 176.600 -0.039 0.000 0.983 125 E CA 1.088 57.492 56.400 0.007 0.000 0.861 125 E CB 0.040 29.768 29.700 0.047 0.000 0.817 125 E HN 0.245 nan 8.360 nan 0.000 0.485 126 T N -0.033 114.463 114.554 -0.097 0.000 2.904 126 T HA 0.030 4.380 4.350 0.000 0.000 0.243 126 T C 1.112 175.627 174.700 -0.308 0.000 1.024 126 T CA 0.625 62.568 62.100 -0.263 0.000 1.158 126 T CB -0.069 68.532 68.868 -0.445 0.000 0.867 126 T HN 0.034 nan 8.240 nan 0.000 0.429 127 F N 1.256 121.209 119.950 0.005 0.000 2.698 127 F HA 0.395 4.923 4.527 0.000 0.000 0.295 127 F C 1.392 177.112 175.800 -0.132 0.000 1.124 127 F CA -0.284 57.678 58.000 -0.064 0.000 1.426 127 F CB -0.352 38.556 39.000 -0.153 0.000 1.120 127 F HN 0.164 nan 8.300 nan 0.000 0.583 128 N N 0.983 119.710 118.700 0.045 0.000 2.776 128 N HA -0.163 4.577 4.740 0.000 0.000 0.249 128 N C -0.161 175.346 175.510 -0.005 0.000 1.111 128 N CA 0.288 53.356 53.050 0.029 0.000 0.711 128 N CB -0.999 37.502 38.487 0.024 0.000 1.065 128 N HN 0.127 nan 8.380 nan 0.000 0.556 129 V N -1.346 118.517 119.914 -0.084 0.000 3.032 129 V HA 0.146 4.266 4.120 0.000 0.000 0.307 129 V C -0.690 175.397 176.094 -0.012 0.000 1.097 129 V CA -0.483 61.727 62.300 -0.150 0.000 1.191 129 V CB 0.642 32.286 31.823 -0.299 0.000 0.964 129 V HN 0.009 nan 8.190 nan 0.000 0.494 130 P HA 0.167 nan 4.420 nan 0.000 0.219 130 P C 0.323 177.684 177.300 0.102 0.000 1.150 130 P CA 1.809 64.910 63.100 0.003 0.000 0.814 130 P CB 0.263 31.902 31.700 -0.102 0.000 0.787 131 A N -0.873 121.949 122.820 0.005 0.000 2.594 131 A HA 0.713 5.033 4.320 0.000 0.000 0.296 131 A C -0.951 176.633 177.584 0.001 0.000 1.061 131 A CA -0.572 51.534 52.037 0.114 0.000 0.689 131 A CB 1.000 19.994 19.000 -0.011 0.000 1.280 131 A HN 0.080 nan 8.150 nan 0.000 0.406 132 M N 0.373 120.103 119.600 0.217 0.000 2.664 132 M HA 0.922 5.402 4.480 0.000 0.000 0.279 132 M C -1.157 175.475 176.300 0.553 0.000 1.275 132 M CA -0.665 54.791 55.300 0.261 0.000 0.829 132 M CB 1.457 33.931 32.600 -0.210 0.000 1.727 132 M HN 1.004 nan 8.290 nan 0.000 0.459 133 Y N -0.255 120.260 120.300 0.358 0.000 2.609 133 Y HA 0.822 5.372 4.550 0.000 0.000 0.336 133 Y C -2.064 173.926 175.900 0.149 0.000 1.129 133 Y CA -0.895 57.341 58.100 0.227 0.000 1.040 133 Y CB 2.123 40.672 38.460 0.147 0.000 1.310 133 Y HN 0.762 nan 8.280 nan 0.000 0.460 134 V N 3.548 123.390 119.914 -0.120 0.000 2.531 134 V HA 0.927 5.048 4.120 0.000 0.000 0.301 134 V C -0.638 175.483 176.094 0.043 0.000 1.034 134 V CA -0.412 61.897 62.300 0.015 0.000 0.865 134 V CB 1.080 32.888 31.823 -0.024 0.000 0.995 134 V HN 0.907 nan 8.190 nan 0.000 0.424 135 A N 4.526 127.465 122.820 0.197 0.000 2.423 135 A HA 0.942 5.262 4.320 0.000 0.000 0.304 135 A C -0.827 176.809 177.584 0.088 0.000 1.104 135 A CA -0.767 51.395 52.037 0.207 0.000 0.757 135 A CB 1.221 20.367 19.000 0.245 0.000 1.313 135 A HN 0.760 nan 8.150 nan 0.000 0.423 136 I N 1.274 121.870 120.570 0.044 0.000 2.474 136 I HA 0.098 4.268 4.170 0.000 0.000 0.287 136 I C 1.375 177.460 176.117 -0.054 0.000 1.048 136 I CA 0.026 61.321 61.300 -0.008 0.000 1.383 136 I CB 1.271 39.257 38.000 -0.025 0.000 1.412 136 I HN 0.890 nan 8.210 nan 0.000 0.531 137 Q N 4.320 124.096 119.800 -0.040 0.000 2.050 137 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 137 Q C 2.258 178.213 176.000 -0.074 0.000 0.980 137 Q CA 2.020 57.800 55.803 -0.039 0.000 0.840 137 Q CB -0.196 28.542 28.738 -0.001 0.000 0.898 137 Q HN 0.904 nan 8.270 nan 0.000 0.424 138 A N 0.258 123.029 122.820 -0.082 0.000 1.940 138 A HA -0.169 4.151 4.320 0.000 0.000 0.219 138 A C 2.340 179.835 177.584 -0.149 0.000 1.176 138 A CA 1.512 53.498 52.037 -0.084 0.000 0.631 138 A CB -0.797 18.158 19.000 -0.074 0.000 0.814 138 A HN 0.233 nan 8.150 nan 0.000 0.446 139 V N 0.136 119.919 119.914 -0.218 0.000 2.343 139 V HA -0.257 3.863 4.120 0.000 0.000 0.247 139 V C 2.525 178.229 176.094 -0.650 0.000 1.051 139 V CA 1.927 63.973 62.300 -0.425 0.000 1.036 139 V CB -0.746 30.823 31.823 -0.423 0.000 0.654 139 V HN 0.584 nan 8.190 nan 0.000 0.451 140 L N 0.772 121.746 121.223 -0.415 0.000 2.131 140 L HA -0.138 4.202 4.340 0.000 0.000 0.210 140 L C 2.550 179.338 176.870 -0.138 0.000 1.092 140 L CA 1.805 56.473 54.840 -0.286 0.000 0.759 140 L CB -0.625 41.350 42.059 -0.141 0.000 0.903 140 L HN 0.564 nan 8.230 nan 0.000 0.435 141 S N -0.686 114.949 115.700 -0.108 0.000 2.478 141 S HA -0.076 4.394 4.470 0.000 0.000 0.222 141 S C 1.827 176.415 174.600 -0.021 0.000 1.008 141 S CA 0.090 58.273 58.200 -0.028 0.000 0.928 141 S CB -0.325 62.873 63.200 -0.003 0.000 0.781 141 S HN 0.241 nan 8.310 nan 0.000 0.518 142 L N 1.331 122.511 121.223 -0.073 0.000 1.989 142 L HA -0.041 4.299 4.340 0.000 0.000 0.211 142 L C 2.319 179.235 176.870 0.077 0.000 1.071 142 L CA 1.826 56.650 54.840 -0.027 0.000 0.749 142 L CB -0.919 41.092 42.059 -0.081 0.000 0.890 142 L HN 0.377 nan 8.230 nan 0.000 0.431 143 Y N -0.712 119.550 120.300 -0.063 0.000 2.114 143 Y HA -0.352 4.198 4.550 0.000 0.000 0.282 143 Y C 2.526 178.385 175.900 -0.067 0.000 1.165 143 Y CA 0.444 58.494 58.100 -0.084 0.000 1.148 143 Y CB -0.516 37.872 38.460 -0.120 0.000 0.972 143 Y HN 0.414 nan 8.280 nan 0.000 0.504 144 A N -0.038 122.854 122.820 0.119 0.000 2.024 144 A HA -0.224 4.096 4.320 0.000 0.000 0.220 144 A C 2.107 179.721 177.584 0.050 0.000 1.164 144 A CA 1.894 53.969 52.037 0.062 0.000 0.643 144 A CB -0.811 18.223 19.000 0.058 0.000 0.806 144 A HN 0.462 nan 8.150 nan 0.000 0.451 145 S N -1.649 114.083 115.700 0.053 0.000 2.660 145 S HA 0.401 4.871 4.470 0.000 0.000 0.227 145 S C 1.229 175.847 174.600 0.031 0.000 0.948 145 S CA 0.909 59.132 58.200 0.039 0.000 0.948 145 S CB -0.601 62.621 63.200 0.037 0.000 0.779 145 S HN 1.922 nan 8.310 nan 0.000 0.487 146 G N 1.909 110.726 108.800 0.027 0.000 2.153 146 G HA2 -0.294 3.666 3.960 0.000 0.000 0.252 146 G HA3 -0.294 3.666 3.960 0.000 0.000 0.252 146 G C -0.008 174.891 174.900 -0.002 0.000 0.994 146 G CA 0.371 45.471 45.100 0.001 0.000 0.698 146 G HN 0.959 nan 8.290 nan 0.000 0.521 147 R N -1.999 118.519 120.500 0.029 0.000 2.867 147 R HA 0.810 5.150 4.340 0.000 0.000 0.268 147 R C 0.640 176.980 176.300 0.067 0.000 1.014 147 R CA -0.121 55.993 56.100 0.023 0.000 0.946 147 R CB 1.023 31.336 30.300 0.022 0.000 1.208 147 R HN 0.339 nan 8.270 nan 0.000 0.477 148 T N -3.201 111.365 114.554 0.020 0.000 2.986 148 T HA 0.167 4.518 4.350 0.000 0.000 0.264 148 T C 0.160 174.846 174.700 -0.022 0.000 0.964 148 T CA -0.036 62.082 62.100 0.030 0.000 0.895 148 T CB 0.465 69.282 68.868 -0.085 0.000 1.163 148 T HN 0.530 nan 8.240 nan 0.000 0.517 149 T N 1.375 115.913 114.554 -0.026 0.000 2.856 149 T HA 0.752 5.102 4.350 0.000 0.000 0.283 149 T C 0.083 174.804 174.700 0.036 0.000 1.008 149 T CA -0.044 62.055 62.100 -0.001 0.000 0.997 149 T CB 1.643 70.512 68.868 0.002 0.000 0.992 149 T HN 0.719 nan 8.240 nan 0.000 0.454 150 G N 1.163 109.992 108.800 0.049 0.000 2.356 150 G HA2 0.366 4.327 3.960 0.000 0.000 0.288 150 G HA3 0.366 4.327 3.960 0.000 0.000 0.288 150 G C -2.115 172.792 174.900 0.011 0.000 1.302 150 G CA -0.871 44.250 45.100 0.035 0.000 0.887 150 G HN 0.859 nan 8.290 nan 0.000 0.521 151 I N 0.495 121.065 120.570 -0.001 0.000 2.418 151 I HA 0.663 4.833 4.170 0.000 0.000 0.287 151 I C -0.503 175.608 176.117 -0.010 0.000 1.008 151 I CA -1.013 60.275 61.300 -0.020 0.000 1.104 151 I CB 1.662 39.633 38.000 -0.048 0.000 1.264 151 I HN 0.405 nan 8.210 nan 0.000 0.438 152 V N 7.813 127.717 119.914 -0.016 0.000 2.481 152 V HA 0.332 4.452 4.120 0.000 0.000 0.286 152 V C -0.290 175.804 176.094 0.000 0.000 1.042 152 V CA -0.627 61.667 62.300 -0.009 0.000 0.928 152 V CB 1.553 33.362 31.823 -0.023 0.000 0.986 152 V HN 0.565 nan 8.190 nan 0.000 0.462 153 L N 4.699 125.927 121.223 0.009 0.000 2.294 153 L HA 0.574 4.914 4.340 0.000 0.000 0.283 153 L C -0.537 176.340 176.870 0.013 0.000 1.015 153 L CA 0.241 55.086 54.840 0.008 0.000 0.831 153 L CB 1.155 43.217 42.059 0.004 0.000 1.217 153 L HN 0.673 nan 8.230 nan 0.000 0.420 154 D N 3.159 123.574 120.400 0.025 0.000 2.381 154 D HA 0.339 4.980 4.640 0.000 0.000 0.235 154 D C -1.420 174.893 176.300 0.022 0.000 1.068 154 D CA 0.033 54.052 54.000 0.032 0.000 0.832 154 D CB 1.754 42.586 40.800 0.054 0.000 1.101 154 D HN 0.442 nan 8.370 nan 0.000 0.515 155 S N 2.519 118.222 115.700 0.005 0.000 2.756 155 S HA 0.689 5.160 4.470 0.000 0.000 0.303 155 S C 0.096 174.693 174.600 -0.006 0.000 1.135 155 S CA -0.460 57.732 58.200 -0.013 0.000 1.066 155 S CB 0.898 64.085 63.200 -0.022 0.000 1.008 155 S HN 0.557 nan 8.310 nan 0.000 0.482 156 G N 2.750 111.545 108.800 -0.008 0.000 3.410 156 G HA2 0.258 4.218 3.960 0.000 0.000 0.189 156 G HA3 0.258 4.218 3.960 0.000 0.000 0.189 156 G C 0.173 175.066 174.900 -0.013 0.000 1.404 156 G CA 0.031 45.129 45.100 -0.004 0.000 0.898 156 G HN 0.609 nan 8.290 nan 0.000 0.650 157 D N -1.652 118.740 120.400 -0.014 0.000 2.324 157 D HA 0.163 4.804 4.640 0.000 0.000 0.212 157 D C 2.097 178.375 176.300 -0.037 0.000 0.984 157 D CA 1.246 55.234 54.000 -0.021 0.000 0.885 157 D CB 0.202 40.993 40.800 -0.016 0.000 0.996 157 D HN 0.371 nan 8.370 nan 0.000 0.505 158 G N -0.515 108.261 108.800 -0.041 0.000 2.833 158 G HA2 0.344 4.304 3.960 0.000 0.000 0.214 158 G HA3 0.344 4.304 3.960 0.000 0.000 0.214 158 G C -0.234 174.621 174.900 -0.073 0.000 1.075 158 G CA 0.124 45.189 45.100 -0.058 0.000 0.799 158 G HN 0.189 nan 8.290 nan 0.000 0.541 159 V N 0.084 119.952 119.914 -0.077 0.000 3.048 159 V HA 0.699 4.819 4.120 0.000 0.000 0.303 159 V C -1.578 174.417 176.094 -0.165 0.000 1.214 159 V CA -0.395 61.820 62.300 -0.141 0.000 0.984 159 V CB 2.425 34.169 31.823 -0.132 0.000 1.054 159 V HN 0.020 nan 8.190 nan 0.000 0.430 160 T N 4.328 118.718 114.554 -0.274 0.000 2.841 160 T HA 0.661 5.012 4.350 0.000 0.000 0.285 160 T C -1.257 173.232 174.700 -0.351 0.000 0.991 160 T CA -0.248 61.720 62.100 -0.219 0.000 0.966 160 T CB 0.955 69.726 68.868 -0.162 0.000 0.962 160 T HN 0.802 nan 8.240 nan 0.000 0.438 161 H N 1.460 120.503 119.070 -0.046 0.000 2.622 161 H HA 0.492 5.048 4.556 0.000 0.000 0.363 161 H C -0.294 175.002 175.328 -0.053 0.000 1.151 161 H CA -0.692 55.327 56.048 -0.048 0.000 1.184 161 H CB 1.329 31.067 29.762 -0.040 0.000 1.643 161 H HN 0.470 nan 8.280 nan 0.000 0.531 162 N N 0.964 119.710 118.700 0.076 0.000 2.424 162 N HA 0.401 5.142 4.740 0.000 0.000 0.271 162 N C -1.519 173.993 175.510 0.003 0.000 0.985 162 N CA -0.417 52.642 53.050 0.016 0.000 0.921 162 N CB 1.523 39.995 38.487 -0.025 0.000 1.149 162 N HN 0.134 nan 8.380 nan 0.000 0.492 163 V N 4.321 124.224 119.914 -0.018 0.000 2.357 163 V HA 0.376 4.496 4.120 0.000 0.000 0.281 163 V C -2.331 173.731 176.094 -0.054 0.000 1.015 163 V CA -1.757 60.514 62.300 -0.048 0.000 0.827 163 V CB 1.282 33.071 31.823 -0.057 0.000 1.018 163 V HN 0.574 nan 8.190 nan 0.000 0.432 164 P HA 0.404 nan 4.420 nan 0.000 0.276 164 P C -0.668 176.625 177.300 -0.012 0.000 1.235 164 P CA 0.140 63.206 63.100 -0.057 0.000 0.772 164 P CB 0.704 32.342 31.700 -0.104 0.000 0.871 165 I N 3.741 124.326 120.570 0.025 0.000 2.509 165 I HA 0.414 4.585 4.170 0.000 0.000 0.293 165 I C -0.824 175.382 176.117 0.148 0.000 1.020 165 I CA -0.875 60.461 61.300 0.059 0.000 1.088 165 I CB 1.744 39.740 38.000 -0.006 0.000 1.267 165 I HN 0.271 nan 8.210 nan 0.000 0.430 166 Y N 4.504 124.826 120.300 0.037 0.000 2.373 166 Y HA 0.317 4.868 4.550 0.001 0.000 0.336 166 Y C 0.297 176.222 175.900 0.041 0.000 0.979 166 Y CA -1.072 57.054 58.100 0.044 0.000 1.080 166 Y CB 1.328 39.827 38.460 0.065 0.000 1.190 166 Y HN 0.713 nan 8.280 nan 0.000 0.446 167 E N 4.320 124.139 120.200 -0.635 0.000 2.238 167 E HA -0.279 4.071 4.350 0.000 0.000 0.219 167 E C 1.086 177.458 176.600 -0.380 0.000 1.275 167 E CA 1.348 57.438 56.400 -0.517 0.000 0.714 167 E CB -1.158 28.169 29.700 -0.623 0.000 1.154 167 E HN 1.212 nan 8.360 nan 0.000 0.363 168 G N -1.460 107.197 108.800 -0.237 0.000 2.217 168 G HA2 -0.351 3.609 3.960 0.000 0.000 0.246 168 G HA3 -0.351 3.609 3.960 0.000 0.000 0.246 168 G C -0.130 174.605 174.900 -0.275 0.000 0.990 168 G CA 0.265 45.237 45.100 -0.214 0.000 0.627 168 G HN 0.391 nan 8.290 nan 0.000 0.522 169 Y N 1.516 121.807 120.300 -0.015 0.000 2.331 169 Y HA 0.630 5.181 4.550 0.000 0.000 0.338 169 Y C 0.921 176.832 175.900 0.019 0.000 0.992 169 Y CA -0.582 57.520 58.100 0.003 0.000 1.121 169 Y CB 1.652 40.132 38.460 0.032 0.000 1.184 169 Y HN 0.426 nan 8.280 nan 0.000 0.469 170 A N 4.210 127.127 122.820 0.160 0.000 2.483 170 A HA 0.314 4.635 4.320 0.000 0.000 0.238 170 A C -0.427 177.207 177.584 0.084 0.000 1.070 170 A CA -0.215 51.864 52.037 0.071 0.000 0.770 170 A CB 0.068 19.080 19.000 0.019 0.000 1.008 170 A HN 0.857 nan 8.150 nan 0.000 0.497 171 L N 3.689 124.927 121.223 0.025 0.000 2.360 171 L HA 0.229 4.570 4.340 0.000 0.000 0.265 171 L C -1.691 175.130 176.870 -0.082 0.000 1.066 171 L CA -1.621 53.224 54.840 0.009 0.000 0.929 171 L CB 1.083 43.126 42.059 -0.026 0.000 1.306 171 L HN 0.532 nan 8.230 nan 0.000 0.434 172 P HA -0.273 nan 4.420 nan 0.000 0.217 172 P C 1.581 178.857 177.300 -0.040 0.000 1.158 172 P CA 1.650 64.742 63.100 -0.014 0.000 0.887 172 P CB -0.140 31.577 31.700 0.027 0.000 0.792 173 H N -0.834 118.225 119.070 -0.019 0.000 2.457 173 H HA 0.018 4.574 4.556 0.001 0.000 0.297 173 H C 1.206 176.518 175.328 -0.028 0.000 1.092 173 H CA 1.710 57.744 56.048 -0.024 0.000 1.309 173 H CB -0.615 29.130 29.762 -0.029 0.000 1.382 173 H HN 0.112 nan 8.280 nan 0.000 0.535 174 A N 1.237 123.636 122.820 -0.703 0.000 2.390 174 A HA 0.306 4.626 4.320 0.000 0.000 0.232 174 A C 1.029 178.470 177.584 -0.237 0.000 1.233 174 A CA -0.541 51.203 52.037 -0.489 0.000 0.907 174 A CB 0.030 18.645 19.000 -0.641 0.000 0.967 174 A HN 0.240 nan 8.150 nan 0.000 0.512 175 I N 2.238 122.705 120.570 -0.171 0.000 2.618 175 I HA 0.060 4.230 4.170 0.000 0.000 0.284 175 I C 0.022 176.120 176.117 -0.030 0.000 1.146 175 I CA 0.573 61.824 61.300 -0.081 0.000 1.425 175 I CB 0.671 38.635 38.000 -0.060 0.000 1.383 175 I HN 0.278 nan 8.210 nan 0.000 0.562 176 M N 7.192 126.789 119.600 -0.005 0.000 2.436 176 M HA 0.483 4.964 4.480 0.000 0.000 0.331 176 M C -0.386 175.941 176.300 0.044 0.000 1.135 176 M CA -0.544 54.757 55.300 0.001 0.000 0.987 176 M CB 2.021 34.597 32.600 -0.040 0.000 1.687 176 M HN 0.527 nan 8.290 nan 0.000 0.445 177 R N 2.575 123.073 120.500 -0.003 0.000 2.480 177 R HA 0.648 4.988 4.340 0.000 0.000 0.306 177 R C -2.042 174.166 176.300 -0.154 0.000 0.958 177 R CA -0.758 55.266 56.100 -0.126 0.000 0.861 177 R CB 1.842 32.101 30.300 -0.068 0.000 1.171 177 R HN 0.657 nan 8.270 nan 0.000 0.445 178 L N 3.973 125.066 121.223 -0.216 0.000 2.333 178 L HA 0.381 4.721 4.340 0.000 0.000 0.280 178 L C -0.554 176.206 176.870 -0.182 0.000 1.004 178 L CA -0.062 54.677 54.840 -0.168 0.000 0.820 178 L CB 1.813 43.778 42.059 -0.157 0.000 1.247 178 L HN 0.576 nan 8.230 nan 0.000 0.416 179 D N 6.449 126.766 120.400 -0.137 0.000 3.085 179 D HA 0.205 4.846 4.640 0.000 0.000 0.243 179 D C -0.712 175.522 176.300 -0.109 0.000 1.232 179 D CA 0.460 54.387 54.000 -0.121 0.000 0.913 179 D CB 0.215 40.961 40.800 -0.090 0.000 1.108 179 D HN 0.429 nan 8.370 nan 0.000 0.468 180 L N -0.212 120.939 121.223 -0.120 0.000 2.493 180 L HA 0.667 5.008 4.340 0.000 0.000 0.265 180 L C -1.595 175.214 176.870 -0.101 0.000 0.954 180 L CA -0.283 54.493 54.840 -0.106 0.000 0.844 180 L CB 1.768 43.754 42.059 -0.121 0.000 1.302 180 L HN 0.066 nan 8.230 nan 0.000 0.405 181 A N 2.878 125.655 122.820 -0.073 0.000 3.251 181 A HA 0.624 4.944 4.320 0.000 0.000 0.303 181 A C 0.792 178.367 177.584 -0.014 0.000 1.144 181 A CA 0.080 52.088 52.037 -0.049 0.000 0.606 181 A CB -0.158 18.810 19.000 -0.053 0.000 1.494 181 A HN 0.926 nan 8.150 nan 0.000 0.653 182 G N -0.217 108.586 108.800 0.004 0.000 2.505 182 G HA2 -0.263 3.697 3.960 0.000 0.000 0.220 182 G HA3 -0.263 3.697 3.960 0.000 0.000 0.220 182 G C 1.492 176.400 174.900 0.014 0.000 1.145 182 G CA 1.612 46.728 45.100 0.027 0.000 0.761 182 G HN 0.708 nan 8.290 nan 0.000 0.571 183 R N 0.415 120.907 120.500 -0.013 0.000 2.070 183 R HA -0.080 4.260 4.340 0.000 0.000 0.233 183 R C 2.306 178.600 176.300 -0.010 0.000 1.137 183 R CA 1.703 57.790 56.100 -0.022 0.000 0.945 183 R CB -0.476 29.794 30.300 -0.050 0.000 0.845 183 R HN 0.371 nan 8.270 nan 0.000 0.430 184 D N 0.757 121.148 120.400 -0.015 0.000 2.158 184 D HA -0.216 4.424 4.640 0.000 0.000 0.197 184 D C 2.022 178.348 176.300 0.043 0.000 0.995 184 D CA 1.158 55.157 54.000 -0.001 0.000 0.846 184 D CB -0.084 40.696 40.800 -0.033 0.000 0.941 184 D HN 0.305 nan 8.370 nan 0.000 0.456 185 L N 0.899 122.147 121.223 0.042 0.000 2.005 185 L HA -0.146 4.194 4.340 0.000 0.000 0.207 185 L C 2.713 179.636 176.870 0.088 0.000 1.072 185 L CA 1.264 56.155 54.840 0.086 0.000 0.744 185 L CB -1.031 41.081 42.059 0.089 0.000 0.895 185 L HN 0.043 nan 8.230 nan 0.000 0.433 186 T N -0.581 114.000 114.554 0.045 0.000 2.653 186 T HA -0.231 4.120 4.350 0.000 0.000 0.268 186 T C 1.443 176.140 174.700 -0.006 0.000 1.035 186 T CA 1.799 63.900 62.100 0.001 0.000 1.154 186 T CB -0.332 68.524 68.868 -0.021 0.000 0.862 186 T HN 0.326 nan 8.240 nan 0.000 0.441 187 D N -0.242 120.172 120.400 0.024 0.000 2.144 187 D HA -0.064 4.576 4.640 0.000 0.000 0.199 187 D C 1.718 178.059 176.300 0.068 0.000 0.984 187 D CA 0.879 54.898 54.000 0.032 0.000 0.834 187 D CB -0.341 40.482 40.800 0.039 0.000 0.955 187 D HN 0.449 nan 8.370 nan 0.000 0.465 188 Y N 1.060 121.345 120.300 -0.026 0.000 2.263 188 Y HA -0.074 4.477 4.550 0.001 0.000 0.292 188 Y C 2.027 177.912 175.900 -0.025 0.000 1.130 188 Y CA 0.551 58.641 58.100 -0.016 0.000 1.179 188 Y CB -0.327 38.133 38.460 -0.001 0.000 0.998 188 Y HN -0.120 nan 8.280 nan 0.000 0.532 189 L N 0.249 121.395 121.223 -0.129 0.000 2.017 189 L HA -0.221 4.119 4.340 0.000 0.000 0.208 189 L C 2.461 179.207 176.870 -0.207 0.000 1.073 189 L CA 2.048 56.760 54.840 -0.213 0.000 0.745 189 L CB -0.936 41.041 42.059 -0.138 0.000 0.894 189 L HN 0.392 nan 8.230 nan 0.000 0.432 190 M N -1.007 118.501 119.600 -0.154 0.000 2.080 190 M HA -0.271 4.209 4.480 0.000 0.000 0.260 190 M C 2.361 178.641 176.300 -0.035 0.000 1.068 190 M CA 1.832 57.069 55.300 -0.104 0.000 1.109 190 M CB -0.239 32.322 32.600 -0.066 0.000 1.342 190 M HN 0.249 nan 8.290 nan 0.000 0.405 191 K N 0.760 121.115 120.400 -0.074 0.000 2.032 191 K HA -0.207 4.113 4.320 0.000 0.000 0.209 191 K C 1.754 178.272 176.600 -0.137 0.000 1.048 191 K CA 2.112 58.353 56.287 -0.076 0.000 0.927 191 K CB -0.483 31.984 32.500 -0.055 0.000 0.712 191 K HN 0.655 nan 8.250 nan 0.000 0.441 192 I N -1.786 118.610 120.570 -0.289 0.000 2.876 192 I HA -0.124 4.047 4.170 0.000 0.000 0.264 192 I C 1.576 177.627 176.117 -0.110 0.000 1.204 192 I CA 0.428 61.567 61.300 -0.269 0.000 1.485 192 I CB -0.088 37.639 38.000 -0.455 0.000 1.103 192 I HN -0.048 nan 8.210 nan 0.000 0.446 193 L N 1.589 122.797 121.223 -0.026 0.000 2.056 193 L HA -0.083 4.257 4.340 0.000 0.000 0.207 193 L C 2.651 179.650 176.870 0.216 0.000 1.078 193 L CA 1.969 56.920 54.840 0.185 0.000 0.749 193 L CB -1.471 40.764 42.059 0.293 0.000 0.901 193 L HN 0.280 nan 8.230 nan 0.000 0.433 194 T N -1.087 113.560 114.554 0.154 0.000 2.746 194 T HA -0.189 4.161 4.350 0.000 0.000 0.267 194 T C 1.712 176.410 174.700 -0.002 0.000 1.039 194 T CA 1.215 63.372 62.100 0.094 0.000 1.142 194 T CB -0.144 68.772 68.868 0.081 0.000 0.866 194 T HN 0.351 nan 8.240 nan 0.000 0.444 195 E N 0.676 120.857 120.200 -0.031 0.000 2.331 195 E HA -0.143 4.207 4.350 0.000 0.000 0.199 195 E C 2.123 178.670 176.600 -0.088 0.000 1.008 195 E CA 0.628 56.991 56.400 -0.061 0.000 0.843 195 E CB -0.013 29.641 29.700 -0.077 0.000 0.761 195 E HN 0.434 nan 8.360 nan 0.000 0.507 196 R N -0.951 119.481 120.500 -0.113 0.000 2.468 196 R HA 0.125 4.465 4.340 0.000 0.000 0.280 196 R C 0.820 176.937 176.300 -0.305 0.000 0.963 196 R CA 0.824 56.812 56.100 -0.187 0.000 1.083 196 R CB 0.678 30.864 30.300 -0.188 0.000 1.200 196 R HN 0.134 nan 8.270 nan 0.000 0.541 197 G N 0.418 109.081 108.800 -0.228 0.000 2.201 197 G HA2 -0.244 3.716 3.960 0.000 0.000 0.212 197 G HA3 -0.244 3.716 3.960 0.000 0.000 0.212 197 G C -0.433 174.345 174.900 -0.204 0.000 0.994 197 G CA -0.207 44.757 45.100 -0.226 0.000 0.644 197 G HN 0.240 nan 8.290 nan 0.000 0.508 198 Y N 1.193 121.457 120.300 -0.061 0.000 2.299 198 Y HA 0.677 5.227 4.550 0.000 0.000 0.335 198 Y C 0.925 176.667 175.900 -0.264 0.000 1.287 198 Y CA -0.384 57.615 58.100 -0.168 0.000 1.424 198 Y CB 1.420 39.831 38.460 -0.083 0.000 1.326 198 Y HN 0.140 nan 8.280 nan 0.000 0.567 199 S N 1.394 116.880 115.700 -0.357 0.000 2.532 199 S HA 0.720 5.190 4.470 0.000 0.000 0.299 199 S C -1.741 172.441 174.600 -0.697 0.000 1.105 199 S CA -0.520 57.474 58.200 -0.344 0.000 1.018 199 S CB -0.039 63.053 63.200 -0.180 0.000 1.021 199 S HN 0.380 nan 8.310 nan 0.000 0.483 200 F N 4.181 124.147 119.950 0.027 0.000 2.949 200 F HA 0.335 4.862 4.527 0.000 0.000 0.376 200 F C 0.666 176.470 175.800 0.007 0.000 1.205 200 F CA -0.697 57.309 58.000 0.009 0.000 1.155 200 F CB 1.628 40.625 39.000 -0.005 0.000 1.495 200 F HN 0.436 nan 8.300 nan 0.000 0.551 201 V N -1.457 118.533 119.914 0.126 0.000 3.431 201 V HA 0.175 4.295 4.120 0.000 0.000 0.255 201 V C 0.925 177.060 176.094 0.069 0.000 1.403 201 V CA 0.743 63.093 62.300 0.083 0.000 1.101 201 V CB 0.261 32.110 31.823 0.043 0.000 0.891 201 V HN 0.524 nan 8.190 nan 0.000 0.446 202 T N -1.031 113.563 114.554 0.067 0.000 2.734 202 T HA 0.123 4.474 4.350 0.000 0.000 0.314 202 T C 1.167 175.905 174.700 0.063 0.000 1.057 202 T CA 1.054 63.188 62.100 0.056 0.000 1.047 202 T CB 0.661 69.558 68.868 0.048 0.000 0.991 202 T HN 0.358 nan 8.240 nan 0.000 0.540 203 T N 1.333 115.916 114.554 0.048 0.000 2.777 203 T HA 0.003 4.353 4.350 0.000 0.000 0.266 203 T C 2.418 177.147 174.700 0.048 0.000 1.040 203 T CA 1.337 63.463 62.100 0.043 0.000 1.141 203 T CB -0.895 67.993 68.868 0.033 0.000 0.868 203 T HN 0.797 nan 8.240 nan 0.000 0.444 204 A N 1.492 124.342 122.820 0.050 0.000 1.902 204 A HA -0.150 4.170 4.320 0.000 0.000 0.217 204 A C 2.181 179.815 177.584 0.083 0.000 1.181 204 A CA 1.682 53.753 52.037 0.056 0.000 0.623 204 A CB -0.538 18.494 19.000 0.053 0.000 0.818 204 A HN 0.559 nan 8.150 nan 0.000 0.443 205 E N -0.663 119.608 120.200 0.119 0.000 2.106 205 E HA -0.164 4.186 4.350 0.000 0.000 0.192 205 E C 2.325 179.029 176.600 0.173 0.000 0.984 205 E CA 0.964 57.502 56.400 0.229 0.000 0.806 205 E CB -0.114 29.744 29.700 0.262 0.000 0.750 205 E HN 0.562 nan 8.360 nan 0.000 0.458 206 R N 0.516 121.070 120.500 0.091 0.000 2.092 206 R HA -0.129 4.211 4.340 0.000 0.000 0.231 206 R C 2.200 178.475 176.300 -0.041 0.000 1.119 206 R CA 1.033 57.137 56.100 0.007 0.000 0.970 206 R CB -0.096 30.218 30.300 0.023 0.000 0.864 206 R HN 0.005 nan 8.270 nan 0.000 0.440 207 E N 1.129 121.326 120.200 -0.004 0.000 2.077 207 E HA -0.116 4.234 4.350 0.000 0.000 0.193 207 E C 1.739 178.320 176.600 -0.032 0.000 0.989 207 E CA 1.074 57.469 56.400 -0.008 0.000 0.800 207 E CB -0.121 29.590 29.700 0.019 0.000 0.746 207 E HN 0.253 nan 8.360 nan 0.000 0.452 208 I N -0.522 120.033 120.570 -0.024 0.000 2.208 208 I HA -0.293 3.878 4.170 0.000 0.000 0.245 208 I C 2.101 178.063 176.117 -0.259 0.000 1.097 208 I CA 0.732 62.000 61.300 -0.054 0.000 1.363 208 I CB -0.218 37.815 38.000 0.054 0.000 1.051 208 I HN 0.036 nan 8.210 nan 0.000 0.413 209 V N 0.746 120.427 119.914 -0.388 0.000 2.287 209 V HA -0.327 3.793 4.120 0.000 0.000 0.248 209 V C 2.627 178.555 176.094 -0.277 0.000 1.053 209 V CA 2.199 64.206 62.300 -0.488 0.000 1.027 209 V CB -0.785 30.740 31.823 -0.496 0.000 0.646 209 V HN 0.431 nan 8.190 nan 0.000 0.447 210 R N 0.243 120.642 120.500 -0.169 0.000 2.096 210 R HA -0.267 4.074 4.340 0.000 0.000 0.240 210 R C 2.119 178.367 176.300 -0.087 0.000 1.139 210 R CA 2.454 58.497 56.100 -0.096 0.000 0.952 210 R CB -0.567 29.700 30.300 -0.054 0.000 0.854 210 R HN 0.621 nan 8.270 nan 0.000 0.436 211 D N -0.173 120.176 120.400 -0.084 0.000 2.123 211 D HA -0.169 4.471 4.640 0.000 0.000 0.196 211 D C 1.819 178.067 176.300 -0.086 0.000 0.992 211 D CA 1.661 55.640 54.000 -0.035 0.000 0.833 211 D CB -0.021 40.810 40.800 0.052 0.000 0.954 211 D HN 0.365 nan 8.370 nan 0.000 0.455 212 I N 0.011 120.414 120.570 -0.277 0.000 2.252 212 I HA -0.210 3.960 4.170 0.000 0.000 0.245 212 I C 2.490 178.522 176.117 -0.141 0.000 1.102 212 I CA 0.880 61.961 61.300 -0.367 0.000 1.385 212 I CB -0.259 37.392 38.000 -0.583 0.000 1.064 212 I HN 0.036 nan 8.210 nan 0.000 0.414 213 K N 1.227 121.563 120.400 -0.107 0.000 2.020 213 K HA -0.249 4.071 4.320 0.000 0.000 0.212 213 K C 1.892 178.522 176.600 0.049 0.000 1.050 213 K CA 1.969 58.263 56.287 0.012 0.000 0.929 213 K CB -0.075 32.437 32.500 0.020 0.000 0.714 213 K HN 0.354 nan 8.250 nan 0.000 0.443 214 E N -0.395 119.798 120.200 -0.012 0.000 2.347 214 E HA -0.139 4.211 4.350 0.000 0.000 0.196 214 E C 1.622 178.217 176.600 -0.008 0.000 1.008 214 E CA 0.904 57.277 56.400 -0.045 0.000 0.852 214 E CB 0.232 29.900 29.700 -0.054 0.000 0.783 214 E HN 0.224 nan 8.360 nan 0.000 0.505 215 K N -0.509 119.912 120.400 0.035 0.000 2.399 215 K HA 0.214 4.535 4.320 0.000 0.000 0.196 215 K C 1.411 178.076 176.600 0.107 0.000 1.117 215 K CA 0.107 56.437 56.287 0.071 0.000 0.965 215 K CB 0.789 33.354 32.500 0.108 0.000 0.983 215 K HN -0.030 nan 8.250 nan 0.000 0.531 216 L N -0.199 121.093 121.223 0.115 0.000 2.878 216 L HA 0.256 4.597 4.340 0.000 0.000 0.253 216 L C 0.046 177.058 176.870 0.237 0.000 1.135 216 L CA -0.365 54.571 54.840 0.160 0.000 0.943 216 L CB 0.965 43.098 42.059 0.123 0.000 1.307 216 L HN 0.050 nan 8.230 nan 0.000 0.545 217 C N 0.665 120.108 119.300 0.238 0.000 2.520 217 C HA 0.462 4.923 4.460 0.000 0.000 0.376 217 C C -0.015 175.246 174.990 0.453 0.000 1.268 217 C CA -0.344 58.844 59.018 0.283 0.000 2.414 217 C CB 0.005 27.928 27.740 0.304 0.000 2.521 217 C HN 0.404 nan 8.230 nan 0.000 0.618 218 Y N -1.264 119.198 120.300 0.269 0.000 2.689 218 Y HA 0.688 5.239 4.550 0.000 0.000 0.333 218 Y C -1.335 174.678 175.900 0.187 0.000 1.208 218 Y CA -1.328 56.924 58.100 0.253 0.000 1.055 218 Y CB 0.359 38.930 38.460 0.186 0.000 1.304 218 Y HN 0.278 nan 8.280 nan 0.000 0.455 219 V N 2.460 122.561 119.914 0.312 0.000 2.394 219 V HA 0.747 4.868 4.120 0.000 0.000 0.282 219 V C 0.388 176.625 176.094 0.240 0.000 1.031 219 V CA -0.386 62.010 62.300 0.161 0.000 0.881 219 V CB 0.854 32.773 31.823 0.160 0.000 0.982 219 V HN 1.038 nan 8.190 nan 0.000 0.451 220 A N 4.010 126.891 122.820 0.103 0.000 2.440 220 A HA 0.394 4.715 4.320 0.000 0.000 0.251 220 A C 0.936 178.506 177.584 -0.022 0.000 1.089 220 A CA -0.262 51.803 52.037 0.048 0.000 0.779 220 A CB 0.266 19.177 19.000 -0.147 0.000 1.022 220 A HN 0.881 nan 8.150 nan 0.000 0.492 221 L N 1.172 122.378 121.223 -0.029 0.000 2.131 221 L HA 0.018 4.358 4.340 0.000 0.000 0.210 221 L C 0.503 177.313 176.870 -0.099 0.000 1.092 221 L CA 2.048 56.844 54.840 -0.073 0.000 0.759 221 L CB -0.170 41.858 42.059 -0.053 0.000 0.903 221 L HN 0.776 nan 8.230 nan 0.000 0.435 222 D N -1.697 118.653 120.400 -0.082 0.000 2.479 222 D HA -0.015 4.626 4.640 0.000 0.000 0.246 222 D C 0.528 176.809 176.300 -0.032 0.000 1.336 222 D CA -0.420 53.544 54.000 -0.060 0.000 0.967 222 D CB 0.801 41.564 40.800 -0.061 0.000 1.275 222 D HN 0.042 nan 8.370 nan 0.000 0.577 223 F N 3.965 123.852 119.950 -0.106 0.000 2.126 223 F HA -0.124 4.403 4.527 0.000 0.000 0.299 223 F C 1.786 177.607 175.800 0.036 0.000 1.096 223 F CA 1.715 59.705 58.000 -0.018 0.000 1.255 223 F CB 0.293 39.319 39.000 0.043 0.000 0.997 223 F HN 0.443 nan 8.300 nan 0.000 0.479 224 E N -0.354 119.809 120.200 -0.061 0.000 2.152 224 E HA -0.167 4.184 4.350 0.000 0.000 0.192 224 E C 1.823 178.332 176.600 -0.153 0.000 0.983 224 E CA 0.872 57.187 56.400 -0.141 0.000 0.818 224 E CB -0.173 29.530 29.700 0.006 0.000 0.758 224 E HN 0.413 nan 8.360 nan 0.000 0.467 225 N N 0.901 119.526 118.700 -0.125 0.000 2.244 225 N HA -0.154 4.586 4.740 0.000 0.000 0.183 225 N C 1.670 177.079 175.510 -0.168 0.000 1.016 225 N CA 0.874 53.852 53.050 -0.119 0.000 0.866 225 N CB -0.076 38.354 38.487 -0.096 0.000 0.980 225 N HN 0.114 nan 8.380 nan 0.000 0.430 226 E N 0.559 120.589 120.200 -0.283 0.000 2.028 226 E HA -0.010 4.340 4.350 0.000 0.000 0.191 226 E C 1.893 178.372 176.600 -0.200 0.000 0.988 226 E CA 0.807 56.937 56.400 -0.451 0.000 0.799 226 E CB -0.104 28.934 29.700 -1.103 0.000 0.755 226 E HN 0.079 nan 8.360 nan 0.000 0.447 227 M N 0.183 119.691 119.600 -0.153 0.000 2.089 227 M HA -0.233 4.247 4.480 0.000 0.000 0.257 227 M C 2.292 178.573 176.300 -0.031 0.000 1.071 227 M CA 1.958 57.231 55.300 -0.045 0.000 1.096 227 M CB -1.433 31.011 32.600 -0.260 0.000 1.330 227 M HN 0.249 nan 8.290 nan 0.000 0.403 228 A N -0.409 122.369 122.820 -0.070 0.000 1.877 228 A HA -0.162 4.158 4.320 0.000 0.000 0.216 228 A C 2.299 179.871 177.584 -0.020 0.000 1.186 228 A CA 2.457 54.470 52.037 -0.041 0.000 0.620 228 A CB -1.218 17.754 19.000 -0.047 0.000 0.822 228 A HN 0.520 nan 8.150 nan 0.000 0.443 229 T N 0.503 115.040 114.554 -0.028 0.000 2.665 229 T HA -0.119 4.232 4.350 0.000 0.000 0.268 229 T C 2.172 176.890 174.700 0.031 0.000 1.035 229 T CA 1.918 64.013 62.100 -0.008 0.000 1.151 229 T CB -0.535 68.317 68.868 -0.027 0.000 0.862 229 T HN 0.626 nan 8.240 nan 0.000 0.438 230 A N 1.163 124.028 122.820 0.075 0.000 2.015 230 A HA 0.251 4.571 4.320 0.000 0.000 0.219 230 A C 2.521 180.142 177.584 0.061 0.000 1.163 230 A CA 1.574 53.678 52.037 0.112 0.000 0.646 230 A CB -0.828 18.300 19.000 0.214 0.000 0.806 230 A HN 0.517 nan 8.150 nan 0.000 0.448 231 A N -0.160 122.682 122.820 0.037 0.000 2.119 231 A HA 0.124 4.444 4.320 0.000 0.000 0.217 231 A C 1.830 179.421 177.584 0.011 0.000 1.153 231 A CA 1.635 53.681 52.037 0.015 0.000 0.692 231 A CB -0.393 18.608 19.000 0.002 0.000 0.799 231 A HN 1.039 nan 8.150 nan 0.000 0.458 232 S N -1.172 114.536 115.700 0.013 0.000 2.855 232 S HA 0.465 4.935 4.470 0.000 0.000 0.249 232 S C -0.042 174.565 174.600 0.012 0.000 1.033 232 S CA 0.431 58.636 58.200 0.009 0.000 1.038 232 S CB -0.644 62.557 63.200 0.001 0.000 0.960 232 S HN 1.226 nan 8.310 nan 0.000 0.548 233 S N 0.165 115.878 115.700 0.021 0.000 2.614 233 S HA 0.403 4.873 4.470 0.000 0.000 0.280 233 S C 0.223 174.845 174.600 0.036 0.000 1.111 233 S CA -0.046 58.168 58.200 0.023 0.000 0.847 233 S CB 0.650 63.861 63.200 0.018 0.000 1.079 233 S HN 0.657 nan 8.310 nan 0.000 0.452 234 S N 0.761 116.482 115.700 0.035 0.000 2.603 234 S HA -0.003 4.467 4.470 0.000 0.000 0.220 234 S C 1.909 176.541 174.600 0.053 0.000 0.967 234 S CA 0.879 59.106 58.200 0.045 0.000 0.920 234 S CB -0.760 62.464 63.200 0.039 0.000 0.773 234 S HN 1.741 nan 8.310 nan 0.000 0.529 235 S N 1.908 117.634 115.700 0.044 0.000 2.441 235 S HA -0.073 4.397 4.470 0.000 0.000 0.242 235 S C 1.453 176.088 174.600 0.059 0.000 1.018 235 S CA 1.292 59.515 58.200 0.040 0.000 0.988 235 S CB -0.765 62.449 63.200 0.023 0.000 0.778 235 S HN 0.669 nan 8.310 nan 0.000 0.498 236 L N 0.397 121.677 121.223 0.094 0.000 2.664 236 L HA 0.307 4.647 4.340 0.000 0.000 0.233 236 L C 0.427 177.395 176.870 0.164 0.000 1.113 236 L CA -0.280 54.650 54.840 0.150 0.000 0.896 236 L CB -0.160 42.036 42.059 0.228 0.000 1.163 236 L HN 0.169 nan 8.230 nan 0.000 0.497 237 E N 2.013 122.286 120.200 0.122 0.000 2.436 237 E HA 0.113 4.463 4.350 0.000 0.000 0.262 237 E C -0.383 176.285 176.600 0.113 0.000 1.063 237 E CA 0.489 56.956 56.400 0.113 0.000 0.944 237 E CB 0.839 30.591 29.700 0.088 0.000 0.950 237 E HN -0.136 nan 8.360 nan 0.000 0.444 238 K N 0.363 120.835 120.400 0.120 0.000 2.565 238 K HA 0.232 4.553 4.320 0.000 0.000 0.251 238 K C -1.118 175.558 176.600 0.127 0.000 0.956 238 K CA -0.238 56.121 56.287 0.120 0.000 0.809 238 K CB 1.809 34.394 32.500 0.141 0.000 1.267 238 K HN 0.287 nan 8.250 nan 0.000 0.438 239 S N 2.238 118.004 115.700 0.110 0.000 2.565 239 S HA 0.361 4.831 4.470 0.000 0.000 0.276 239 S C -1.274 173.418 174.600 0.153 0.000 1.326 239 S CA -0.243 58.023 58.200 0.110 0.000 1.045 239 S CB 0.221 63.460 63.200 0.064 0.000 0.918 239 S HN 0.456 nan 8.310 nan 0.000 0.505 240 Y N 1.746 122.054 120.300 0.013 0.000 2.386 240 Y HA 0.402 4.953 4.550 0.001 0.000 0.334 240 Y C -0.632 175.264 175.900 -0.006 0.000 1.002 240 Y CA -0.665 57.437 58.100 0.003 0.000 1.068 240 Y CB 1.124 39.580 38.460 -0.006 0.000 1.203 240 Y HN 0.631 nan 8.280 nan 0.000 0.443 241 E N 6.732 126.534 120.200 -0.662 0.000 2.146 241 E HA 0.393 4.743 4.350 0.000 0.000 0.282 241 E C -1.049 175.267 176.600 -0.475 0.000 0.989 241 E CA -0.550 55.605 56.400 -0.408 0.000 0.799 241 E CB 0.843 30.387 29.700 -0.259 0.000 1.088 241 E HN 0.781 nan 8.360 nan 0.000 0.397 242 L N 5.872 127.007 121.223 -0.146 0.000 2.466 242 L HA 0.195 4.535 4.340 0.000 0.000 0.257 242 L C -1.216 175.630 176.870 -0.039 0.000 1.189 242 L CA -1.615 53.218 54.840 -0.012 0.000 0.813 242 L CB 0.162 42.262 42.059 0.068 0.000 1.118 242 L HN 0.543 nan 8.230 nan 0.000 0.471 243 P HA -0.247 nan 4.420 nan 0.000 0.217 243 P C 0.691 177.986 177.300 -0.008 0.000 1.162 243 P CA 1.759 64.858 63.100 -0.003 0.000 0.901 243 P CB -0.207 31.505 31.700 0.021 0.000 0.793 244 D N -1.970 118.431 120.400 0.001 0.000 2.392 244 D HA 0.051 4.691 4.640 0.000 0.000 0.228 244 D C 1.463 177.756 176.300 -0.010 0.000 1.003 244 D CA 1.030 55.028 54.000 -0.003 0.000 0.917 244 D CB -0.945 39.856 40.800 0.003 0.000 0.890 244 D HN 0.367 nan 8.370 nan 0.000 0.532 245 G N -0.216 108.571 108.800 -0.022 0.000 2.225 245 G HA2 -0.349 3.612 3.960 0.000 0.000 0.254 245 G HA3 -0.349 3.612 3.960 0.000 0.000 0.254 245 G C 0.230 175.115 174.900 -0.025 0.000 0.988 245 G CA 0.305 45.386 45.100 -0.031 0.000 0.625 245 G HN 0.786 nan 8.290 nan 0.000 0.527 246 Q N 0.484 120.277 119.800 -0.012 0.000 2.368 246 Q HA 0.614 4.954 4.340 0.000 0.000 0.237 246 Q C -0.560 175.439 176.000 -0.000 0.000 0.987 246 Q CA -0.289 55.513 55.803 -0.001 0.000 0.896 246 Q CB 1.777 30.519 28.738 0.008 0.000 1.241 246 Q HN 0.387 nan 8.270 nan 0.000 0.485 247 V N 3.780 123.703 119.914 0.014 0.000 2.581 247 V HA 0.508 4.628 4.120 0.000 0.000 0.303 247 V C 0.104 176.229 176.094 0.052 0.000 1.041 247 V CA -0.764 61.551 62.300 0.024 0.000 0.907 247 V CB 1.502 33.338 31.823 0.021 0.000 0.994 247 V HN 0.824 nan 8.190 nan 0.000 0.442 248 I N 0.879 121.487 120.570 0.063 0.000 2.846 248 I HA 0.771 4.941 4.170 0.000 0.000 0.307 248 I C -0.327 175.859 176.117 0.115 0.000 1.053 248 I CA -0.375 60.951 61.300 0.043 0.000 1.050 248 I CB 2.583 40.406 38.000 -0.295 0.000 1.239 248 I HN 0.434 nan 8.210 nan 0.000 0.439 249 T N 5.374 120.049 114.554 0.201 0.000 2.859 249 T HA 0.636 4.986 4.350 0.000 0.000 0.281 249 T C -0.170 174.650 174.700 0.200 0.000 1.005 249 T CA -0.368 61.840 62.100 0.181 0.000 1.025 249 T CB 1.388 70.352 68.868 0.160 0.000 0.977 249 T HN 0.404 nan 8.240 nan 0.000 0.458 250 I N 2.458 123.115 120.570 0.145 0.000 2.476 250 I HA 0.423 4.593 4.170 0.000 0.000 0.281 250 I C 0.851 177.032 176.117 0.106 0.000 1.040 250 I CA -0.744 60.626 61.300 0.116 0.000 1.094 250 I CB 1.518 39.564 38.000 0.078 0.000 1.219 250 I HN 0.799 nan 8.210 nan 0.000 0.450 251 G N 4.611 113.459 108.800 0.079 0.000 2.992 251 G HA2 -0.031 3.929 3.960 0.000 0.000 0.201 251 G HA3 -0.031 3.929 3.960 0.000 0.000 0.201 251 G C 0.922 175.840 174.900 0.030 0.000 2.057 251 G CA 0.237 45.386 45.100 0.081 0.000 0.800 251 G HN 0.631 nan 8.290 nan 0.000 0.700 252 N N 0.980 119.633 118.700 -0.078 0.000 2.459 252 N HA -0.009 4.731 4.740 0.000 0.000 0.181 252 N C 1.464 176.595 175.510 -0.633 0.000 1.046 252 N CA 1.383 54.172 53.050 -0.434 0.000 0.904 252 N CB -0.269 37.998 38.487 -0.366 0.000 0.964 252 N HN 0.424 nan 8.380 nan 0.000 0.444 253 E N 0.885 120.911 120.200 -0.290 0.000 2.160 253 E HA -0.114 4.237 4.350 0.000 0.000 0.195 253 E C 1.824 178.292 176.600 -0.220 0.000 0.991 253 E CA 1.013 57.273 56.400 -0.233 0.000 0.810 253 E CB -0.182 29.442 29.700 -0.128 0.000 0.742 253 E HN 0.469 nan 8.360 nan 0.000 0.466 254 R N -0.256 120.147 120.500 -0.162 0.000 2.117 254 R HA -0.158 4.182 4.340 0.000 0.000 0.243 254 R C 1.882 178.066 176.300 -0.193 0.000 1.143 254 R CA 1.812 57.872 56.100 -0.066 0.000 0.968 254 R CB -0.413 29.968 30.300 0.135 0.000 0.863 254 R HN 0.421 nan 8.270 nan 0.000 0.444 255 F N -1.869 117.903 119.950 -0.297 0.000 2.724 255 F HA 0.390 4.917 4.527 0.000 0.000 0.306 255 F C 1.696 177.495 175.800 -0.001 0.000 1.100 255 F CA -0.635 57.140 58.000 -0.376 0.000 1.255 255 F CB -0.000 38.606 39.000 -0.656 0.000 1.072 255 F HN -0.330 nan 8.300 nan 0.000 0.589 256 R N 0.206 120.540 120.500 -0.277 0.000 2.115 256 R HA -0.079 4.262 4.340 0.000 0.000 0.226 256 R C 2.370 178.808 176.300 0.231 0.000 1.100 256 R CA 1.305 57.495 56.100 0.150 0.000 0.980 256 R CB -0.943 29.399 30.300 0.070 0.000 0.875 256 R HN 0.585 nan 8.270 nan 0.000 0.445 257 C N 1.612 120.959 119.300 0.078 0.000 2.418 257 C HA -0.023 4.437 4.460 0.000 0.000 0.280 257 C C -0.648 174.369 174.990 0.045 0.000 1.223 257 C CA 0.845 59.954 59.018 0.151 0.000 1.736 257 C CB -1.036 26.720 27.740 0.027 0.000 2.056 257 C HN 0.255 nan 8.230 nan 0.000 0.459 258 P HA -0.032 nan 4.420 nan 0.000 0.230 258 P C 1.185 178.369 177.300 -0.193 0.000 1.158 258 P CA 1.403 64.272 63.100 -0.385 0.000 0.769 258 P CB -0.299 30.942 31.700 -0.765 0.000 0.807 259 E N -0.254 119.877 120.200 -0.115 0.000 2.265 259 E HA -0.134 4.216 4.350 0.000 0.000 0.196 259 E C 1.491 177.830 176.600 -0.435 0.000 0.996 259 E CA 1.420 57.688 56.400 -0.219 0.000 0.832 259 E CB -1.219 28.242 29.700 -0.399 0.000 0.756 259 E HN 0.098 nan 8.360 nan 0.000 0.491 260 T N 0.912 115.232 114.554 -0.389 0.000 2.737 260 T HA -0.182 4.168 4.350 0.000 0.000 0.269 260 T C 1.712 176.193 174.700 -0.365 0.000 1.040 260 T CA 1.388 63.212 62.100 -0.460 0.000 1.142 260 T CB -0.280 68.395 68.868 -0.321 0.000 0.861 260 T HN 0.191 nan 8.240 nan 0.000 0.456 261 L N -0.448 120.590 121.223 -0.308 0.000 2.081 261 L HA -0.104 4.237 4.340 0.000 0.000 0.212 261 L C 2.116 178.683 176.870 -0.504 0.000 1.080 261 L CA 1.506 56.107 54.840 -0.398 0.000 0.754 261 L CB -0.554 41.218 42.059 -0.479 0.000 0.893 261 L HN 0.280 nan 8.230 nan 0.000 0.433 262 F N -1.120 118.687 119.950 -0.239 0.000 2.530 262 F HA 0.041 4.568 4.527 0.000 0.000 0.292 262 F C 1.144 176.817 175.800 -0.212 0.000 1.109 262 F CA 0.270 58.170 58.000 -0.165 0.000 1.450 262 F CB 0.168 38.990 39.000 -0.296 0.000 1.114 262 F HN 0.014 nan 8.300 nan 0.000 0.560 263 Q N 0.262 119.874 119.800 -0.313 0.000 3.122 263 Q HA 0.196 4.537 4.340 0.000 0.000 0.282 263 Q C -2.145 173.601 176.000 -0.423 0.000 0.947 263 Q CA -1.549 53.999 55.803 -0.424 0.000 0.812 263 Q CB 1.130 29.391 28.738 -0.796 0.000 1.333 263 Q HN 0.013 nan 8.270 nan 0.000 0.430 264 P HA -0.215 nan 4.420 nan 0.000 0.222 264 P C 1.321 178.553 177.300 -0.113 0.000 1.142 264 P CA 1.331 64.319 63.100 -0.187 0.000 0.788 264 P CB 0.196 31.812 31.700 -0.140 0.000 0.767 265 S N -2.178 113.491 115.700 -0.052 0.000 2.469 265 S HA -0.142 4.328 4.470 0.000 0.000 0.238 265 S C 1.648 176.324 174.600 0.126 0.000 0.998 265 S CA 0.640 58.861 58.200 0.036 0.000 0.957 265 S CB -1.463 61.780 63.200 0.072 0.000 0.764 265 S HN -0.045 nan 8.310 nan 0.000 0.514 266 F N 2.603 122.418 119.950 -0.225 0.000 2.307 266 F HA 0.145 4.672 4.527 0.000 0.000 0.301 266 F C 1.749 177.304 175.800 -0.408 0.000 1.076 266 F CA 0.009 57.814 58.000 -0.325 0.000 1.383 266 F CB -0.459 38.234 39.000 -0.511 0.000 1.055 266 F HN 0.435 nan 8.300 nan 0.000 0.526 267 I N -3.920 116.556 120.570 -0.156 0.000 3.707 267 I HA 0.555 4.726 4.170 0.000 0.000 0.330 267 I C 1.183 177.268 176.117 -0.055 0.000 1.572 267 I CA 0.403 61.620 61.300 -0.139 0.000 1.104 267 I CB 0.074 37.963 38.000 -0.185 0.000 1.240 267 I HN 0.096 nan 8.210 nan 0.000 0.475 268 G N 1.652 110.434 108.800 -0.030 0.000 2.159 268 G HA2 -0.253 3.708 3.960 0.000 0.000 0.256 268 G HA3 -0.253 3.708 3.960 0.000 0.000 0.256 268 G C 0.105 174.990 174.900 -0.025 0.000 0.977 268 G CA 0.215 45.305 45.100 -0.017 0.000 0.652 268 G HN 0.447 nan 8.290 nan 0.000 0.531 269 M N 0.182 119.757 119.600 -0.041 0.000 2.288 269 M HA 0.373 4.854 4.480 0.000 0.000 0.334 269 M C 0.914 177.192 176.300 -0.038 0.000 1.150 269 M CA -0.299 54.974 55.300 -0.046 0.000 1.118 269 M CB 0.751 33.311 32.600 -0.067 0.000 1.501 269 M HN -0.055 nan 8.290 nan 0.000 0.462 270 E N 0.550 120.729 120.200 -0.035 0.000 2.444 270 E HA 0.158 4.508 4.350 0.000 0.000 0.191 270 E C -0.099 176.479 176.600 -0.037 0.000 1.041 270 E CA 0.016 56.399 56.400 -0.028 0.000 0.883 270 E CB 0.194 29.882 29.700 -0.020 0.000 1.024 270 E HN 0.508 nan 8.360 nan 0.000 0.470 271 S N 1.084 116.753 115.700 -0.053 0.000 2.584 271 S HA 0.336 4.806 4.470 0.000 0.000 0.270 271 S C 0.389 174.949 174.600 -0.066 0.000 1.346 271 S CA -0.348 57.814 58.200 -0.064 0.000 1.018 271 S CB 0.829 63.979 63.200 -0.083 0.000 0.899 271 S HN 0.336 nan 8.310 nan 0.000 0.542 272 A N 1.700 124.477 122.820 -0.073 0.000 2.445 272 A HA 0.544 4.864 4.320 0.000 0.000 0.242 272 A C 0.859 178.371 177.584 -0.121 0.000 1.075 272 A CA -0.023 51.956 52.037 -0.096 0.000 0.777 272 A CB -0.318 18.620 19.000 -0.102 0.000 1.013 272 A HN 0.881 nan 8.150 nan 0.000 0.493 273 G N -0.048 108.675 108.800 -0.128 0.000 2.599 273 G HA2 0.397 4.357 3.960 0.000 0.000 0.264 273 G HA3 0.397 4.357 3.960 0.000 0.000 0.264 273 G C 1.033 175.844 174.900 -0.148 0.000 1.200 273 G CA -0.074 44.972 45.100 -0.091 0.000 0.896 273 G HN 1.226 nan 8.290 nan 0.000 0.536 274 I N -1.242 119.211 120.570 -0.194 0.000 2.502 274 I HA -0.226 3.944 4.170 0.000 0.000 0.258 274 I C 2.116 178.204 176.117 -0.049 0.000 1.172 274 I CA 1.824 63.010 61.300 -0.190 0.000 1.430 274 I CB -0.507 37.303 38.000 -0.317 0.000 1.086 274 I HN 0.654 nan 8.210 nan 0.000 0.440 275 H N 0.896 119.945 119.070 -0.036 0.000 2.403 275 H HA 0.034 4.590 4.556 0.000 0.000 0.298 275 H C 1.639 177.035 175.328 0.114 0.000 1.059 275 H CA 1.339 57.460 56.048 0.123 0.000 1.363 275 H CB -0.579 29.353 29.762 0.284 0.000 1.410 275 H HN 0.528 nan 8.280 nan 0.000 0.528 276 E N 0.861 120.717 120.200 -0.574 0.000 2.112 276 E HA -0.086 4.264 4.350 0.000 0.000 0.190 276 E C 2.144 178.694 176.600 -0.083 0.000 0.979 276 E CA 1.469 57.663 56.400 -0.343 0.000 0.814 276 E CB 0.270 29.688 29.700 -0.470 0.000 0.762 276 E HN 0.681 nan 8.360 nan 0.000 0.460 277 T N -2.085 112.403 114.554 -0.109 0.000 2.904 277 T HA -0.071 4.280 4.350 0.000 0.000 0.267 277 T C 1.987 176.663 174.700 -0.039 0.000 1.059 277 T CA 1.396 63.455 62.100 -0.069 0.000 1.137 277 T CB -0.463 68.354 68.868 -0.085 0.000 0.879 277 T HN -0.059 nan 8.240 nan 0.000 0.467 278 T N 1.019 115.568 114.554 -0.009 0.000 2.684 278 T HA -0.089 4.261 4.350 0.000 0.000 0.267 278 T C 1.470 176.186 174.700 0.026 0.000 1.036 278 T CA 1.650 63.758 62.100 0.013 0.000 1.148 278 T CB -0.651 68.252 68.868 0.059 0.000 0.863 278 T HN 0.569 nan 8.240 nan 0.000 0.436 279 Y N 2.698 122.979 120.300 -0.033 0.000 2.181 279 Y HA -0.139 4.412 4.550 0.000 0.000 0.288 279 Y C 2.142 178.015 175.900 -0.046 0.000 1.146 279 Y CA 1.229 59.320 58.100 -0.015 0.000 1.164 279 Y CB -0.522 37.965 38.460 0.045 0.000 0.982 279 Y HN 0.108 nan 8.280 nan 0.000 0.515 280 N N -0.388 118.239 118.700 -0.122 0.000 2.289 280 N HA -0.172 4.568 4.740 0.000 0.000 0.184 280 N C 2.075 177.454 175.510 -0.219 0.000 1.016 280 N CA 1.305 54.225 53.050 -0.217 0.000 0.872 280 N CB -0.482 37.955 38.487 -0.084 0.000 0.973 280 N HN 0.412 nan 8.380 nan 0.000 0.433 281 S N 0.536 116.130 115.700 -0.176 0.000 2.362 281 S HA 0.116 4.586 4.470 0.000 0.000 0.221 281 S C 1.953 176.428 174.600 -0.208 0.000 1.032 281 S CA 0.208 58.308 58.200 -0.167 0.000 0.973 281 S CB -0.124 62.998 63.200 -0.130 0.000 0.849 281 S HN 0.182 nan 8.310 nan 0.000 0.465 282 I N 1.541 121.955 120.570 -0.260 0.000 2.248 282 I HA -0.186 3.985 4.170 0.000 0.000 0.248 282 I C 2.167 178.111 176.117 -0.288 0.000 1.107 282 I CA 1.104 62.210 61.300 -0.323 0.000 1.373 282 I CB -0.255 37.421 38.000 -0.541 0.000 1.055 282 I HN 0.362 nan 8.210 nan 0.000 0.418 283 M N -0.101 119.291 119.600 -0.346 0.000 2.595 283 M HA -0.051 4.430 4.480 0.000 0.000 0.248 283 M C 1.584 177.788 176.300 -0.160 0.000 1.119 283 M CA 1.219 56.346 55.300 -0.289 0.000 1.079 283 M CB -0.665 31.653 32.600 -0.470 0.000 1.472 283 M HN 0.133 nan 8.290 nan 0.000 0.501 284 K N -0.807 119.515 120.400 -0.131 0.000 2.437 284 K HA 0.124 4.444 4.320 0.000 0.000 0.198 284 K C 0.009 176.651 176.600 0.070 0.000 1.024 284 K CA -0.165 56.105 56.287 -0.029 0.000 1.148 284 K CB 0.323 32.803 32.500 -0.033 0.000 0.860 284 K HN 0.236 nan 8.250 nan 0.000 0.515 285 C N 0.576 119.873 119.300 -0.005 0.000 2.486 285 C HA 0.220 4.680 4.460 0.000 0.000 0.348 285 C C 0.337 175.320 174.990 -0.011 0.000 1.203 285 C CA -1.460 57.578 59.018 0.034 0.000 1.911 285 C CB 1.217 28.929 27.740 -0.045 0.000 2.340 285 C HN 0.435 nan 8.230 nan 0.000 0.511 286 D N 0.735 121.117 120.400 -0.030 0.000 2.583 286 D HA -0.044 4.597 4.640 0.000 0.000 0.232 286 D C 1.127 177.395 176.300 -0.052 0.000 1.128 286 D CA 0.559 54.519 54.000 -0.067 0.000 0.859 286 D CB 0.575 41.298 40.800 -0.128 0.000 1.169 286 D HN 0.454 nan 8.370 nan 0.000 0.481 287 I N 3.152 123.702 120.570 -0.034 0.000 2.151 287 I HA -0.336 3.834 4.170 0.000 0.000 0.243 287 I C 1.733 177.850 176.117 0.000 0.000 1.080 287 I CA 1.144 62.439 61.300 -0.008 0.000 1.339 287 I CB -0.104 37.896 38.000 -0.001 0.000 1.039 287 I HN 0.461 nan 8.210 nan 0.000 0.409 288 D N 0.864 121.253 120.400 -0.018 0.000 2.116 288 D HA -0.210 4.431 4.640 0.000 0.000 0.193 288 D C 1.950 178.251 176.300 0.001 0.000 0.998 288 D CA 1.778 55.774 54.000 -0.008 0.000 0.836 288 D CB -0.369 40.417 40.800 -0.024 0.000 0.951 288 D HN 0.589 nan 8.370 nan 0.000 0.449 289 I N -1.826 118.716 120.570 -0.047 0.000 3.428 289 I HA 0.057 4.227 4.170 0.000 0.000 0.286 289 I C 1.858 177.988 176.117 0.022 0.000 1.287 289 I CA 0.320 61.607 61.300 -0.022 0.000 1.396 289 I CB 0.072 37.974 38.000 -0.164 0.000 1.062 289 I HN -0.216 nan 8.210 nan 0.000 0.471 290 R N 1.742 122.257 120.500 0.024 0.000 2.075 290 R HA -0.070 4.270 4.340 0.000 0.000 0.232 290 R C 2.067 178.473 176.300 0.177 0.000 1.126 290 R CA 1.266 57.387 56.100 0.035 0.000 0.963 290 R CB -0.351 29.994 30.300 0.074 0.000 0.858 290 R HN 0.370 nan 8.270 nan 0.000 0.435 291 K N 1.030 121.556 120.400 0.210 0.000 2.044 291 K HA -0.176 4.144 4.320 0.000 0.000 0.210 291 K C 1.467 178.181 176.600 0.189 0.000 1.049 291 K CA 1.497 57.919 56.287 0.225 0.000 0.927 291 K CB -0.486 32.093 32.500 0.131 0.000 0.713 291 K HN 0.275 nan 8.250 nan 0.000 0.443 292 D N 0.881 121.361 120.400 0.134 0.000 2.224 292 D HA -0.038 4.602 4.640 0.000 0.000 0.205 292 D C 2.155 178.512 176.300 0.096 0.000 0.965 292 D CA 0.552 54.621 54.000 0.115 0.000 0.852 292 D CB -0.057 40.817 40.800 0.123 0.000 0.947 292 D HN 0.151 nan 8.370 nan 0.000 0.494 293 L N -0.312 120.946 121.223 0.058 0.000 2.044 293 L HA -0.165 4.175 4.340 0.000 0.000 0.205 293 L C 2.420 179.294 176.870 0.008 0.000 1.075 293 L CA 0.954 55.785 54.840 -0.016 0.000 0.747 293 L CB -0.598 41.383 42.059 -0.130 0.000 0.903 293 L HN 0.002 nan 8.230 nan 0.000 0.435 294 Y N 0.432 120.764 120.300 0.053 0.000 2.207 294 Y HA -0.201 4.350 4.550 0.000 0.000 0.287 294 Y C 2.573 178.505 175.900 0.053 0.000 1.156 294 Y CA 1.216 59.352 58.100 0.060 0.000 1.182 294 Y CB -0.579 37.919 38.460 0.064 0.000 0.979 294 Y HN 0.129 nan 8.280 nan 0.000 0.521 295 A N -0.771 122.176 122.820 0.211 0.000 2.238 295 A HA 0.031 4.351 4.320 0.000 0.000 0.208 295 A C 0.734 178.376 177.584 0.097 0.000 1.177 295 A CA 0.566 52.682 52.037 0.132 0.000 0.804 295 A CB -0.308 18.753 19.000 0.103 0.000 0.823 295 A HN 0.409 nan 8.150 nan 0.000 0.482 296 N N 0.691 119.446 118.700 0.092 0.000 2.646 296 N HA 0.035 4.776 4.740 0.000 0.000 0.296 296 N C -1.177 174.365 175.510 0.052 0.000 1.886 296 N CA -0.177 52.911 53.050 0.064 0.000 0.855 296 N CB 0.279 38.798 38.487 0.054 0.000 1.336 296 N HN 0.220 nan 8.380 nan 0.000 0.496 297 N N 1.707 120.446 118.700 0.064 0.000 2.508 297 N HA 0.109 4.849 4.740 0.000 0.000 0.253 297 N C -0.502 175.038 175.510 0.049 0.000 1.145 297 N CA 0.111 53.194 53.050 0.056 0.000 0.973 297 N CB 0.821 39.357 38.487 0.083 0.000 1.305 297 N HN -0.025 nan 8.380 nan 0.000 0.506 298 V N 4.314 124.248 119.914 0.034 0.000 2.509 298 V HA 0.351 4.471 4.120 0.000 0.000 0.284 298 V C 0.655 176.765 176.094 0.027 0.000 1.047 298 V CA -0.275 62.044 62.300 0.031 0.000 0.952 298 V CB 1.512 33.348 31.823 0.022 0.000 0.988 298 V HN 0.471 nan 8.190 nan 0.000 0.469 299 M N 4.512 124.130 119.600 0.031 0.000 2.364 299 M HA 0.600 5.080 4.480 0.000 0.000 0.334 299 M C -0.334 175.978 176.300 0.020 0.000 1.107 299 M CA -0.172 55.145 55.300 0.028 0.000 0.988 299 M CB 2.081 34.705 32.600 0.041 0.000 1.673 299 M HN 0.809 nan 8.290 nan 0.000 0.441 300 S N 1.440 117.148 115.700 0.014 0.000 2.579 300 S HA 1.000 5.470 4.470 0.000 0.000 0.272 300 S C -0.434 174.168 174.600 0.005 0.000 1.141 300 S CA -0.216 57.991 58.200 0.010 0.000 0.843 300 S CB 2.204 65.415 63.200 0.018 0.000 1.122 300 S HN 1.331 nan 8.310 nan 0.000 0.468 301 G N -0.024 108.772 108.800 -0.007 0.000 2.650 301 G HA2 0.355 4.315 3.960 0.000 0.000 0.686 301 G HA3 0.355 4.315 3.960 0.000 0.000 0.686 301 G C 0.674 175.539 174.900 -0.058 0.000 1.205 301 G CA -0.103 44.987 45.100 -0.016 0.000 0.781 301 G HN 1.771 nan 8.290 nan 0.000 0.648 302 G N -0.732 108.023 108.800 -0.074 0.000 2.475 302 G HA2 0.001 3.961 3.960 0.000 0.000 0.220 302 G HA3 0.001 3.961 3.960 0.000 0.000 0.220 302 G C 1.633 176.458 174.900 -0.124 0.000 1.125 302 G CA 2.265 47.294 45.100 -0.119 0.000 0.755 302 G HN 1.334 nan 8.290 nan 0.000 0.565 303 T N 0.388 114.912 114.554 -0.049 0.000 3.148 303 T HA 0.038 4.389 4.350 0.000 0.000 0.253 303 T C 2.320 177.083 174.700 0.104 0.000 1.134 303 T CA 1.375 63.492 62.100 0.029 0.000 1.051 303 T CB -0.096 68.817 68.868 0.076 0.000 0.959 303 T HN 0.534 nan 8.240 nan 0.000 0.525 304 T N -0.972 113.596 114.554 0.024 0.000 3.122 304 T HA 0.213 4.564 4.350 0.000 0.000 0.250 304 T C 1.615 176.323 174.700 0.013 0.000 1.067 304 T CA -0.222 61.919 62.100 0.068 0.000 0.966 304 T CB -0.242 68.649 68.868 0.039 0.000 1.002 304 T HN 0.044 nan 8.240 nan 0.000 0.542 305 M N 0.883 120.396 119.600 -0.146 0.000 2.619 305 M HA 0.230 4.710 4.480 0.000 0.000 0.251 305 M C -0.421 175.775 176.300 -0.173 0.000 1.106 305 M CA -0.106 55.080 55.300 -0.189 0.000 1.086 305 M CB -1.130 31.310 32.600 -0.267 0.000 1.465 305 M HN 0.335 nan 8.290 nan 0.000 0.506 306 Y N 1.681 122.013 120.300 0.052 0.000 2.721 306 Y HA 0.060 4.610 4.550 0.000 0.000 0.329 306 Y C -1.674 174.291 175.900 0.110 0.000 1.211 306 Y CA -1.914 56.242 58.100 0.094 0.000 1.512 306 Y CB -0.863 37.668 38.460 0.118 0.000 1.249 306 Y HN 0.109 nan 8.280 nan 0.000 0.549 307 P HA 0.030 nan 4.420 nan 0.000 0.265 307 P C 0.887 178.326 177.300 0.232 0.000 1.187 307 P CA 1.563 64.774 63.100 0.185 0.000 0.766 307 P CB 0.612 32.405 31.700 0.155 0.000 0.820 308 G N 2.621 111.512 108.800 0.152 0.000 2.225 308 G HA2 -0.353 3.607 3.960 0.000 0.000 0.254 308 G HA3 -0.353 3.607 3.960 0.000 0.000 0.254 308 G C 0.944 175.933 174.900 0.148 0.000 0.988 308 G CA 0.264 45.449 45.100 0.141 0.000 0.625 308 G HN 0.565 nan 8.290 nan 0.000 0.527 309 I N 0.983 121.671 120.570 0.197 0.000 2.315 309 I HA 0.110 4.280 4.170 0.000 0.000 0.248 309 I C 2.900 179.131 176.117 0.190 0.000 1.117 309 I CA 2.080 63.520 61.300 0.233 0.000 1.404 309 I CB -0.231 37.939 38.000 0.283 0.000 1.071 309 I HN 0.364 nan 8.210 nan 0.000 0.419 310 A N 0.281 123.182 122.820 0.136 0.000 1.877 310 A HA -0.245 4.075 4.320 0.000 0.000 0.216 310 A C 1.928 179.564 177.584 0.086 0.000 1.186 310 A CA 2.038 54.139 52.037 0.108 0.000 0.620 310 A CB -0.733 18.315 19.000 0.080 0.000 0.822 310 A HN 0.428 nan 8.150 nan 0.000 0.443 311 D N -0.830 119.608 120.400 0.063 0.000 2.149 311 D HA -0.152 4.488 4.640 0.000 0.000 0.198 311 D C 2.093 178.399 176.300 0.009 0.000 0.990 311 D CA 1.478 55.497 54.000 0.031 0.000 0.839 311 D CB -0.191 40.619 40.800 0.017 0.000 0.948 311 D HN 0.386 nan 8.370 nan 0.000 0.460 312 R N 0.158 120.659 120.500 0.001 0.000 2.093 312 R HA 0.012 4.352 4.340 0.000 0.000 0.224 312 R C 1.999 178.267 176.300 -0.053 0.000 1.101 312 R CA 0.892 56.925 56.100 -0.112 0.000 0.979 312 R CB -0.592 29.561 30.300 -0.246 0.000 0.877 312 R HN 0.069 nan 8.270 nan 0.000 0.441 313 M N 0.427 120.095 119.600 0.113 0.000 2.086 313 M HA -0.112 4.368 4.480 0.000 0.000 0.261 313 M C 2.099 178.472 176.300 0.122 0.000 1.067 313 M CA 1.989 57.408 55.300 0.199 0.000 1.116 313 M CB -0.549 32.185 32.600 0.224 0.000 1.348 313 M HN 0.245 nan 8.290 nan 0.000 0.407 314 Q N 0.688 120.540 119.800 0.086 0.000 2.047 314 Q HA -0.302 4.038 4.340 0.000 0.000 0.211 314 Q C 2.064 178.088 176.000 0.039 0.000 1.005 314 Q CA 3.051 58.893 55.803 0.064 0.000 0.866 314 Q CB -0.576 28.188 28.738 0.043 0.000 0.938 314 Q HN 0.633 nan 8.270 nan 0.000 0.414 315 K N -0.649 119.753 120.400 0.004 0.000 2.032 315 K HA -0.218 4.102 4.320 0.000 0.000 0.209 315 K C 1.846 178.433 176.600 -0.022 0.000 1.048 315 K CA 1.625 57.898 56.287 -0.024 0.000 0.927 315 K CB -0.166 32.298 32.500 -0.059 0.000 0.712 315 K HN 0.198 nan 8.250 nan 0.000 0.441 316 E N 1.032 121.218 120.200 -0.023 0.000 2.085 316 E HA -0.182 4.168 4.350 0.000 0.000 0.194 316 E C 2.136 178.788 176.600 0.087 0.000 0.994 316 E CA 1.051 57.459 56.400 0.014 0.000 0.801 316 E CB -0.182 29.527 29.700 0.015 0.000 0.743 316 E HN 0.416 nan 8.360 nan 0.000 0.453 317 I N 1.201 121.843 120.570 0.120 0.000 2.202 317 I HA -0.189 3.981 4.170 0.000 0.000 0.242 317 I C 2.230 178.382 176.117 0.058 0.000 1.091 317 I CA 1.237 62.622 61.300 0.142 0.000 1.368 317 I CB -1.732 36.399 38.000 0.218 0.000 1.058 317 I HN 0.071 nan 8.210 nan 0.000 0.410 318 T N 1.797 116.365 114.554 0.024 0.000 2.665 318 T HA -0.178 4.172 4.350 0.000 0.000 0.268 318 T C 2.066 176.737 174.700 -0.047 0.000 1.035 318 T CA 1.728 63.813 62.100 -0.026 0.000 1.151 318 T CB -0.450 68.404 68.868 -0.022 0.000 0.862 318 T HN 0.475 nan 8.240 nan 0.000 0.438 319 A N 0.642 123.437 122.820 -0.041 0.000 2.019 319 A HA 0.018 4.339 4.320 0.000 0.000 0.219 319 A C 2.134 179.657 177.584 -0.102 0.000 1.164 319 A CA 1.070 53.074 52.037 -0.056 0.000 0.644 319 A CB -0.508 18.468 19.000 -0.042 0.000 0.805 319 A HN 0.336 nan 8.150 nan 0.000 0.449 320 L N -1.387 119.743 121.223 -0.155 0.000 2.202 320 L HA 0.321 4.662 4.340 0.000 0.000 0.205 320 L C 1.655 178.321 176.870 -0.339 0.000 1.083 320 L CA 0.960 55.569 54.840 -0.384 0.000 0.790 320 L CB -1.088 40.578 42.059 -0.656 0.000 0.942 320 L HN 0.344 nan 8.230 nan 0.000 0.452 321 A N -0.381 122.356 122.820 -0.138 0.000 2.272 321 A HA 0.514 4.834 4.320 0.000 0.000 0.275 321 A C -2.073 175.473 177.584 -0.063 0.000 1.096 321 A CA -1.040 50.982 52.037 -0.026 0.000 0.822 321 A CB -0.858 18.017 19.000 -0.208 0.000 1.088 321 A HN 0.078 nan 8.150 nan 0.000 0.495 322 P HA 0.008 nan 4.420 nan 0.000 0.263 322 P C 0.853 178.105 177.300 -0.080 0.000 1.175 322 P CA 0.681 63.752 63.100 -0.049 0.000 0.761 322 P CB 0.464 32.137 31.700 -0.045 0.000 0.794 323 S N 1.178 116.849 115.700 -0.049 0.000 2.413 323 S HA -0.210 4.261 4.470 0.000 0.000 0.237 323 S C 1.317 175.884 174.600 -0.055 0.000 1.044 323 S CA 2.072 60.244 58.200 -0.047 0.000 1.024 323 S CB -1.184 61.998 63.200 -0.029 0.000 0.829 323 S HN 0.717 nan 8.310 nan 0.000 0.475 324 T N -2.472 112.047 114.554 -0.059 0.000 3.132 324 T HA 0.488 4.839 4.350 0.000 0.000 0.274 324 T C 0.099 174.758 174.700 -0.069 0.000 1.011 324 T CA -0.551 61.519 62.100 -0.051 0.000 0.899 324 T CB -0.224 68.626 68.868 -0.031 0.000 1.089 324 T HN 0.157 nan 8.240 nan 0.000 0.543 325 M N 3.049 122.575 119.600 -0.124 0.000 2.246 325 M HA 0.307 4.787 4.480 0.000 0.000 0.350 325 M C 0.193 176.418 176.300 -0.125 0.000 1.406 325 M CA -0.466 54.729 55.300 -0.176 0.000 1.089 325 M CB 0.416 32.764 32.600 -0.421 0.000 1.782 325 M HN 0.096 nan 8.290 nan 0.000 0.457 326 K N 5.405 125.770 120.400 -0.059 0.000 2.412 326 K HA 0.286 4.606 4.320 0.000 0.000 0.284 326 K C -1.349 175.256 176.600 0.009 0.000 1.046 326 K CA 0.309 56.588 56.287 -0.014 0.000 0.999 326 K CB 0.023 32.534 32.500 0.018 0.000 0.941 326 K HN 0.734 nan 8.250 nan 0.000 0.474 327 I N 4.261 124.842 120.570 0.018 0.000 2.465 327 I HA 0.319 4.489 4.170 0.000 0.000 0.291 327 I C -0.708 175.453 176.117 0.074 0.000 1.014 327 I CA -0.929 60.413 61.300 0.070 0.000 1.093 327 I CB 2.034 40.067 38.000 0.056 0.000 1.267 327 I HN 0.521 nan 8.210 nan 0.000 0.431 328 K N 6.665 127.124 120.400 0.097 0.000 2.565 328 K HA 0.517 4.837 4.320 0.000 0.000 0.249 328 K C -1.647 175.002 176.600 0.081 0.000 0.958 328 K CA -0.483 55.849 56.287 0.075 0.000 0.806 328 K CB 1.318 33.855 32.500 0.062 0.000 1.194 328 K HN 0.391 nan 8.250 nan 0.000 0.434 329 I N 5.534 126.148 120.570 0.073 0.000 2.359 329 I HA 0.341 4.512 4.170 0.000 0.000 0.294 329 I C -0.284 175.868 176.117 0.058 0.000 0.987 329 I CA -0.854 60.490 61.300 0.073 0.000 1.225 329 I CB 1.047 39.095 38.000 0.080 0.000 1.366 329 I HN 0.583 nan 8.210 nan 0.000 0.466 330 I N 5.550 126.152 120.570 0.054 0.000 2.354 330 I HA 0.455 4.626 4.170 0.000 0.000 0.286 330 I C 0.303 176.446 176.117 0.042 0.000 1.007 330 I CA 0.019 61.345 61.300 0.044 0.000 1.167 330 I CB 1.638 39.662 38.000 0.040 0.000 1.320 330 I HN 0.674 nan 8.210 nan 0.000 0.458 331 A N 7.833 130.677 122.820 0.040 0.000 2.978 331 A HA 0.733 5.053 4.320 0.000 0.000 0.341 331 A C -2.579 175.021 177.584 0.028 0.000 1.105 331 A CA -1.285 50.775 52.037 0.037 0.000 0.819 331 A CB -0.381 18.648 19.000 0.048 0.000 1.080 331 A HN 0.385 nan 8.150 nan 0.000 0.476 332 P HA 0.200 nan 4.420 nan 0.000 0.271 332 P C -1.837 175.470 177.300 0.012 0.000 1.216 332 P CA -1.173 61.941 63.100 0.022 0.000 0.776 332 P CB 0.728 32.444 31.700 0.028 0.000 0.881 333 P HA -0.148 nan 4.420 nan 0.000 0.218 333 P C 0.321 177.612 177.300 -0.015 0.000 1.149 333 P CA 1.462 64.561 63.100 -0.001 0.000 0.817 333 P CB 0.072 31.776 31.700 0.006 0.000 0.785 334 E N 0.099 120.302 120.200 0.006 0.000 2.416 334 E HA -0.039 4.311 4.350 0.000 0.000 0.189 334 E C 1.715 178.303 176.600 -0.020 0.000 1.091 334 E CA 0.013 56.419 56.400 0.010 0.000 0.889 334 E CB -0.923 28.821 29.700 0.072 0.000 1.015 334 E HN 0.454 nan 8.360 nan 0.000 0.479 335 R N 0.867 121.342 120.500 -0.043 0.000 2.316 335 R HA 0.030 4.370 4.340 0.000 0.000 0.202 335 R C 1.696 177.942 176.300 -0.090 0.000 1.029 335 R CA 0.720 56.800 56.100 -0.033 0.000 1.018 335 R CB -0.116 30.174 30.300 -0.017 0.000 0.888 335 R HN 0.021 nan 8.270 nan 0.000 0.471 336 K N 0.427 120.686 120.400 -0.236 0.000 2.147 336 K HA -0.132 4.188 4.320 0.000 0.000 0.205 336 K C 0.029 176.425 176.600 -0.341 0.000 1.049 336 K CA 1.140 57.178 56.287 -0.415 0.000 0.936 336 K CB 0.133 32.181 32.500 -0.755 0.000 0.722 336 K HN 0.294 nan 8.250 nan 0.000 0.446 337 Y N -0.490 119.832 120.300 0.036 0.000 2.713 337 Y HA 0.263 4.813 4.550 0.000 0.000 0.269 337 Y C 1.357 177.338 175.900 0.136 0.000 1.106 337 Y CA -0.679 57.470 58.100 0.083 0.000 1.174 337 Y CB 0.401 38.897 38.460 0.060 0.000 1.186 337 Y HN -0.076 nan 8.280 nan 0.000 0.555 338 S N -0.486 115.330 115.700 0.193 0.000 2.382 338 S HA -0.136 4.334 4.470 0.000 0.000 0.228 338 S C 2.170 176.849 174.600 0.132 0.000 1.027 338 S CA 1.421 59.706 58.200 0.141 0.000 0.991 338 S CB -0.179 63.065 63.200 0.072 0.000 0.823 338 S HN 0.317 nan 8.310 nan 0.000 0.469 339 V N 0.105 120.102 119.914 0.138 0.000 2.261 339 V HA -0.189 3.931 4.120 0.000 0.000 0.246 339 V C 1.854 178.001 176.094 0.089 0.000 1.047 339 V CA 1.809 64.160 62.300 0.086 0.000 1.015 339 V CB -0.728 31.147 31.823 0.087 0.000 0.642 339 V HN 0.670 nan 8.190 nan 0.000 0.446 340 W N 0.476 121.798 121.300 0.037 0.000 2.318 340 W HA -0.254 4.406 4.660 0.000 0.000 0.313 340 W C 2.268 178.796 176.519 0.015 0.000 1.221 340 W CA 2.227 59.578 57.345 0.010 0.000 1.266 340 W CB -0.289 29.157 29.460 -0.024 0.000 1.150 340 W HN 0.179 nan 8.180 nan 0.000 0.496 341 I N 0.202 120.959 120.570 0.311 0.000 2.163 341 I HA -0.248 3.922 4.170 0.000 0.000 0.243 341 I C 2.632 178.710 176.117 -0.064 0.000 1.085 341 I CA 1.723 63.135 61.300 0.186 0.000 1.347 341 I CB -1.207 36.944 38.000 0.252 0.000 1.044 341 I HN 0.176 nan 8.210 nan 0.000 0.408 342 G N 0.023 108.798 108.800 -0.042 0.000 2.448 342 G HA2 -0.158 3.802 3.960 0.000 0.000 0.219 342 G HA3 -0.158 3.802 3.960 0.000 0.000 0.219 342 G C 1.673 176.475 174.900 -0.164 0.000 1.127 342 G CA 0.765 45.834 45.100 -0.052 0.000 0.766 342 G HN 0.516 nan 8.290 nan 0.000 0.552 343 G N 0.376 109.000 108.800 -0.294 0.000 2.394 343 G HA2 -0.157 3.803 3.960 0.000 0.000 0.215 343 G HA3 -0.157 3.803 3.960 0.000 0.000 0.215 343 G C 2.049 176.645 174.900 -0.506 0.000 1.165 343 G CA 1.425 46.283 45.100 -0.403 0.000 0.784 343 G HN 0.474 nan 8.290 nan 0.000 0.535 344 S N 0.107 115.390 115.700 -0.695 0.000 2.382 344 S HA -0.059 4.411 4.470 0.000 0.000 0.228 344 S C 2.397 176.829 174.600 -0.280 0.000 1.027 344 S CA 1.067 58.932 58.200 -0.559 0.000 0.991 344 S CB -0.269 62.530 63.200 -0.667 0.000 0.823 344 S HN 0.359 nan 8.310 nan 0.000 0.469 345 I N 0.886 121.317 120.570 -0.231 0.000 2.113 345 I HA -0.151 4.020 4.170 0.000 0.000 0.238 345 I C 2.367 178.328 176.117 -0.259 0.000 1.070 345 I CA 1.103 62.299 61.300 -0.173 0.000 1.332 345 I CB -0.438 37.488 38.000 -0.124 0.000 1.044 345 I HN 0.326 nan 8.210 nan 0.000 0.402 346 L N 1.251 122.260 121.223 -0.357 0.000 2.013 346 L HA -0.187 4.153 4.340 0.000 0.000 0.212 346 L C 2.320 178.634 176.870 -0.926 0.000 1.073 346 L CA 2.296 56.773 54.840 -0.606 0.000 0.753 346 L CB -0.790 40.904 42.059 -0.607 0.000 0.890 346 L HN 0.225 nan 8.230 nan 0.000 0.432 347 A N -1.841 120.549 122.820 -0.716 0.000 2.206 347 A HA 0.015 4.336 4.320 0.000 0.000 0.211 347 A C 2.161 179.760 177.584 0.024 0.000 1.158 347 A CA 1.025 52.789 52.037 -0.455 0.000 0.761 347 A CB -0.626 18.312 19.000 -0.103 0.000 0.801 347 A HN 0.620 nan 8.150 nan 0.000 0.473 348 S N -1.253 114.415 115.700 -0.053 0.000 2.559 348 S HA 0.364 4.835 4.470 0.000 0.000 0.226 348 S C 0.308 174.933 174.600 0.042 0.000 1.000 348 S CA -0.413 57.819 58.200 0.054 0.000 0.948 348 S CB -0.414 62.806 63.200 0.033 0.000 0.870 348 S HN 0.300 nan 8.310 nan 0.000 0.497 349 L N 2.364 123.580 121.223 -0.012 0.000 2.416 349 L HA 0.241 4.581 4.340 0.000 0.000 0.272 349 L C 1.523 178.445 176.870 0.086 0.000 1.161 349 L CA -0.347 54.496 54.840 0.005 0.000 0.845 349 L CB 0.855 42.877 42.059 -0.062 0.000 1.119 349 L HN 0.217 nan 8.230 nan 0.000 0.464 350 S N 0.634 116.370 115.700 0.060 0.000 2.359 350 S HA -0.195 4.275 4.470 0.000 0.000 0.223 350 S C 1.689 176.334 174.600 0.075 0.000 1.039 350 S CA 2.128 60.370 58.200 0.069 0.000 1.042 350 S CB -0.224 62.999 63.200 0.038 0.000 0.915 350 S HN 0.931 nan 8.310 nan 0.000 0.439 351 T N -1.087 113.499 114.554 0.052 0.000 3.163 351 T HA 0.068 4.419 4.350 0.000 0.000 0.260 351 T C 1.100 175.838 174.700 0.064 0.000 1.156 351 T CA 0.398 62.521 62.100 0.038 0.000 1.072 351 T CB -0.385 68.487 68.868 0.006 0.000 0.937 351 T HN 0.388 nan 8.240 nan 0.000 0.528 352 F N 1.129 121.027 119.950 -0.088 0.000 2.678 352 F HA 0.344 4.871 4.527 0.000 0.000 0.291 352 F C 1.964 177.678 175.800 -0.143 0.000 1.123 352 F CA -0.202 57.695 58.000 -0.173 0.000 1.395 352 F CB 0.084 38.918 39.000 -0.277 0.000 1.121 352 F HN -0.057 nan 8.300 nan 0.000 0.592 353 Q N 1.068 120.882 119.800 0.024 0.000 2.515 353 Q HA -0.215 4.125 4.340 0.000 0.000 0.215 353 Q C 1.713 177.744 176.000 0.051 0.000 0.983 353 Q CA 1.550 57.436 55.803 0.138 0.000 0.905 353 Q CB -0.661 28.189 28.738 0.186 0.000 0.961 353 Q HN 0.773 nan 8.270 nan 0.000 0.503 354 Q N -2.645 117.090 119.800 -0.109 0.000 2.384 354 Q HA 0.166 4.506 4.340 0.000 0.000 0.207 354 Q C 1.391 177.286 176.000 -0.175 0.000 0.904 354 Q CA 0.248 56.002 55.803 -0.081 0.000 0.933 354 Q CB 0.091 28.796 28.738 -0.054 0.000 1.077 354 Q HN 0.215 nan 8.270 nan 0.000 0.522 355 M N -0.243 119.074 119.600 -0.471 0.000 2.509 355 M HA 0.191 4.671 4.480 0.000 0.000 0.250 355 M C -0.602 175.461 176.300 -0.394 0.000 1.132 355 M CA 0.085 55.083 55.300 -0.504 0.000 1.080 355 M CB 0.400 32.610 32.600 -0.649 0.000 1.408 355 M HN 0.139 nan 8.290 nan 0.000 0.484 356 W N 1.370 122.453 121.300 -0.362 0.000 2.293 356 W HA 0.068 4.728 4.660 0.001 0.000 0.342 356 W C -0.078 176.473 176.519 0.053 0.000 1.274 356 W CA -0.345 56.972 57.345 -0.047 0.000 1.290 356 W CB -0.033 29.413 29.460 -0.024 0.000 1.176 356 W HN -0.031 nan 8.180 nan 0.000 0.570 357 I N 3.519 124.342 120.570 0.422 0.000 2.416 357 I HA 0.101 4.271 4.170 0.000 0.000 0.288 357 I C 0.926 177.284 176.117 0.401 0.000 1.051 357 I CA -0.422 61.074 61.300 0.327 0.000 1.375 357 I CB 0.243 38.463 38.000 0.367 0.000 1.407 357 I HN 0.372 nan 8.210 nan 0.000 0.516 358 T N 1.640 116.325 114.554 0.219 0.000 2.902 358 T HA 0.256 4.606 4.350 0.000 0.000 0.280 358 T C 0.900 175.571 174.700 -0.048 0.000 0.992 358 T CA -0.846 61.345 62.100 0.153 0.000 1.015 358 T CB 1.999 70.905 68.868 0.064 0.000 1.044 358 T HN 0.602 nan 8.240 nan 0.000 0.520 359 K N 0.226 120.598 120.400 -0.046 0.000 2.074 359 K HA -0.243 4.077 4.320 0.000 0.000 0.209 359 K C 2.472 178.942 176.600 -0.217 0.000 1.048 359 K CA 1.934 58.048 56.287 -0.288 0.000 0.926 359 K CB -0.252 32.229 32.500 -0.032 0.000 0.713 359 K HN 0.811 nan 8.250 nan 0.000 0.444 360 Q N 0.776 120.515 119.800 -0.101 0.000 2.061 360 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 360 Q C 1.614 177.560 176.000 -0.090 0.000 0.984 360 Q CA 2.160 57.918 55.803 -0.075 0.000 0.846 360 Q CB -0.000 28.712 28.738 -0.043 0.000 0.902 360 Q HN 0.395 nan 8.270 nan 0.000 0.421 361 E N -0.766 119.383 120.200 -0.086 0.000 2.072 361 E HA -0.210 4.140 4.350 0.000 0.000 0.191 361 E C 1.757 178.281 176.600 -0.127 0.000 0.985 361 E CA 1.224 57.575 56.400 -0.081 0.000 0.801 361 E CB -0.267 29.412 29.700 -0.036 0.000 0.750 361 E HN 0.522 nan 8.360 nan 0.000 0.452 362 Y N 1.882 121.961 120.300 -0.368 0.000 2.224 362 Y HA -0.232 4.319 4.550 0.000 0.000 0.289 362 Y C 1.642 177.360 175.900 -0.303 0.000 1.146 362 Y CA 1.567 59.403 58.100 -0.440 0.000 1.182 362 Y CB 0.085 37.918 38.460 -1.045 0.000 0.983 362 Y HN -0.044 nan 8.280 nan 0.000 0.524 363 D N 0.263 120.577 120.400 -0.143 0.000 2.117 363 D HA -0.163 4.478 4.640 0.000 0.000 0.197 363 D C 1.907 178.102 176.300 -0.176 0.000 0.987 363 D CA 1.818 55.743 54.000 -0.125 0.000 0.829 363 D CB -0.117 40.647 40.800 -0.060 0.000 0.961 363 D HN 0.604 nan 8.370 nan 0.000 0.460 364 E N 0.274 120.382 120.200 -0.154 0.000 2.016 364 E HA 0.003 4.353 4.350 0.000 0.000 0.190 364 E C 2.009 178.513 176.600 -0.160 0.000 0.985 364 E CA 0.992 57.315 56.400 -0.129 0.000 0.802 364 E CB -0.002 29.642 29.700 -0.094 0.000 0.762 364 E HN 0.169 nan 8.360 nan 0.000 0.448 365 A N 0.704 123.412 122.820 -0.187 0.000 1.984 365 A HA 0.358 4.678 4.320 0.000 0.000 0.214 365 A C 1.182 178.615 177.584 -0.252 0.000 1.173 365 A CA 1.045 52.977 52.037 -0.175 0.000 0.673 365 A CB -0.184 18.738 19.000 -0.130 0.000 0.830 365 A HN 0.340 nan 8.150 nan 0.000 0.453 366 G N -1.471 107.059 108.800 -0.449 0.000 2.631 366 G HA2 -0.078 3.882 3.960 0.000 0.000 0.504 366 G HA3 -0.078 3.882 3.960 0.000 0.000 0.504 366 G C -1.784 172.796 174.900 -0.534 0.000 1.306 366 G CA -0.205 44.521 45.100 -0.623 0.000 0.897 366 G HN 0.097 nan 8.290 nan 0.000 0.520 367 P HA -0.057 nan 4.420 nan 0.000 0.220 367 P C 1.815 179.084 177.300 -0.052 0.000 1.148 367 P CA 2.181 65.295 63.100 0.024 0.000 0.803 367 P CB -0.209 31.562 31.700 0.117 0.000 0.782 368 S N -1.220 114.426 115.700 -0.090 0.000 2.607 368 S HA 0.009 4.479 4.470 0.000 0.000 0.224 368 S C 1.772 176.296 174.600 -0.126 0.000 0.969 368 S CA -0.207 57.939 58.200 -0.091 0.000 0.927 368 S CB -1.324 61.898 63.200 0.038 0.000 0.772 368 S HN 0.073 nan 8.310 nan 0.000 0.533 369 I N 1.054 121.554 120.570 -0.117 0.000 3.001 369 I HA 0.002 4.172 4.170 0.000 0.000 0.268 369 I C 1.939 177.987 176.117 -0.114 0.000 1.267 369 I CA 0.515 61.763 61.300 -0.087 0.000 1.472 369 I CB -0.111 37.849 38.000 -0.066 0.000 1.089 369 I HN 0.330 nan 8.210 nan 0.000 0.468 370 V N 1.304 121.093 119.914 -0.208 0.000 2.913 370 V HA -0.238 3.882 4.120 0.000 0.000 0.260 370 V C 2.225 178.162 176.094 -0.262 0.000 1.098 370 V CA 1.616 63.778 62.300 -0.231 0.000 1.121 370 V CB -0.762 30.933 31.823 -0.213 0.000 0.714 370 V HN 0.477 nan 8.190 nan 0.000 0.487 371 H N 0.997 120.065 119.070 -0.004 0.000 2.317 371 H HA 0.007 4.563 4.556 0.001 0.000 0.304 371 H C 2.436 177.760 175.328 -0.008 0.000 1.067 371 H CA 1.784 57.832 56.048 -0.000 0.000 1.352 371 H CB -0.326 29.441 29.762 0.008 0.000 1.398 371 H HN 0.472 nan 8.280 nan 0.000 0.510 372 R N 1.111 121.656 120.500 0.074 0.000 2.073 372 R HA -0.027 4.313 4.340 0.000 0.000 0.234 372 R C 2.193 178.432 176.300 -0.101 0.000 1.134 372 R CA 1.008 57.113 56.100 0.008 0.000 0.952 372 R CB -0.084 30.210 30.300 -0.010 0.000 0.850 372 R HN 0.145 nan 8.270 nan 0.000 0.433 373 K N 0.216 120.533 120.400 -0.139 0.000 2.296 373 K HA 0.038 4.358 4.320 0.000 0.000 0.200 373 K C 0.372 176.774 176.600 -0.330 0.000 1.048 373 K CA 0.582 56.721 56.287 -0.246 0.000 0.966 373 K CB 0.265 32.689 32.500 -0.128 0.000 0.754 373 K HN 0.184 nan 8.250 nan 0.000 0.466 374 C N 2.552 121.723 119.300 -0.216 0.000 2.438 374 C HA 0.290 4.750 4.460 0.000 0.000 0.366 374 C C 0.521 175.701 174.990 0.317 0.000 1.390 374 C CA -1.491 57.437 59.018 -0.149 0.000 1.725 374 C CB -2.217 25.263 27.740 -0.433 0.000 2.664 374 C HN 0.284 nan 8.230 nan 0.000 0.578 375 F N 0.000 120.046 119.950 0.160 0.000 2.286 375 F HA 0.000 4.527 4.527 0.000 0.000 0.279 375 F CA 0.000 58.121 58.000 0.202 0.000 1.383 375 F CB 0.000 39.192 39.000 0.320 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574