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 3mkc_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLALNPAVAP IKSIEFIPVN YQXXXXSQNT VVVKVTDENG VYGLGEADGS DATA SEQUENCE PDAILAYANI ETEHKWLTNI TEKAIGRLPI EINAIWDAXY DATQWQGXRG DATA SEQUENCE LGXFALSGID XALYDLAGKQ LGVPAYQLLG GTNKDKVHPY LTLYPAIPXD DATA SEQUENCE ASLDVAIKGY APLLEKAKAH NIRAVKVCVP IKADWSTKEV AYYLRELRGI DATA SEQUENCE LGHDTDXXVD YLYRFTDWYE VARLLNSIED LELYFAEATL QHDDLSGHAK DATA SEQUENCE LVENTRSRIC GAEXSTTRFE AEEWITKGKV HLLQSDYNRC GGLTELRRIT DATA SEQUENCE EXATANNVQV XPHNWKTGIT SAAAIHYQFA VGNAPYFEYV HPEFCDGELR DATA SEQUENCE KYLVTPEAEL VDGGFAKPTA PGLGIDLNQE FLASL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.599 174.600 -0.001 0.000 1.055 2 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 2 S CB 0.000 63.200 63.200 0.000 0.000 0.593 3 L N 2.046 123.268 121.223 -0.001 0.000 2.506 3 L HA 0.429 4.769 4.340 -0.000 0.000 0.281 3 L C 1.232 178.101 176.870 -0.003 0.000 1.228 3 L CA -0.258 54.581 54.840 -0.002 0.000 0.850 3 L CB 0.680 42.737 42.059 -0.003 0.000 1.110 3 L HN 0.963 nan 8.230 nan 0.000 0.496 4 A N 4.588 127.406 122.820 -0.003 0.000 2.462 4 A HA 0.388 4.708 4.320 -0.000 0.000 0.243 4 A C -0.112 177.469 177.584 -0.005 0.000 1.076 4 A CA -0.363 51.672 52.037 -0.004 0.000 0.773 4 A CB 0.089 19.087 19.000 -0.004 0.000 1.010 4 A HN 0.616 nan 8.150 nan 0.000 0.493 5 L N 1.817 123.038 121.223 -0.004 0.000 2.418 5 L HA 0.167 4.507 4.340 -0.000 0.000 0.265 5 L C 0.920 177.785 176.870 -0.007 0.000 1.143 5 L CA -0.775 54.061 54.840 -0.006 0.000 0.809 5 L CB 0.391 42.447 42.059 -0.004 0.000 1.124 5 L HN 0.752 nan 8.230 nan 0.000 0.456 6 N N 2.527 121.222 118.700 -0.009 0.000 2.429 6 N HA 0.033 4.773 4.740 -0.000 0.000 0.271 6 N C -1.772 173.732 175.510 -0.011 0.000 1.272 6 N CA -1.032 52.011 53.050 -0.011 0.000 0.921 6 N CB 1.256 39.734 38.487 -0.015 0.000 1.128 6 N HN 0.311 nan 8.380 nan 0.000 0.481 7 P HA -0.028 nan 4.420 nan 0.000 0.220 7 P C 0.745 178.038 177.300 -0.011 0.000 1.148 7 P CA 0.756 63.850 63.100 -0.009 0.000 0.803 7 P CB 0.247 31.942 31.700 -0.008 0.000 0.782 8 A N -0.542 122.269 122.820 -0.015 0.000 2.015 8 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 8 A C 1.211 178.783 177.584 -0.019 0.000 1.163 8 A CA 0.798 52.824 52.037 -0.018 0.000 0.646 8 A CB -1.166 17.820 19.000 -0.023 0.000 0.806 8 A HN 0.074 nan 8.150 nan 0.000 0.448 9 V N 1.377 121.281 119.914 -0.017 0.000 2.242 9 V HA 0.410 4.529 4.120 -0.000 0.000 0.242 9 V C 0.677 176.765 176.094 -0.011 0.000 1.240 9 V CA -0.064 62.226 62.300 -0.017 0.000 1.211 9 V CB -0.931 30.882 31.823 -0.017 0.000 1.338 9 V HN 0.518 nan 8.190 nan 0.000 0.499 10 A N 7.097 129.911 122.820 -0.009 0.000 2.282 10 A HA 0.879 5.199 4.320 -0.000 0.000 0.319 10 A C -2.556 175.028 177.584 -0.000 0.000 1.121 10 A CA -1.961 50.074 52.037 -0.004 0.000 0.836 10 A CB 0.799 19.798 19.000 -0.002 0.000 1.146 10 A HN 0.535 nan 8.150 nan 0.000 0.494 11 P HA 0.202 nan 4.420 nan 0.000 0.272 11 P C -0.566 176.741 177.300 0.012 0.000 1.223 11 P CA -0.009 63.096 63.100 0.007 0.000 0.784 11 P CB 0.317 32.021 31.700 0.008 0.000 0.923 12 I N 2.341 122.920 120.570 0.015 0.000 2.556 12 I HA -0.003 4.167 4.170 -0.000 0.000 0.284 12 I C 1.707 177.838 176.117 0.023 0.000 1.114 12 I CA 0.470 61.783 61.300 0.022 0.000 1.418 12 I CB 0.470 38.485 38.000 0.026 0.000 1.394 12 I HN 0.501 nan 8.210 nan 0.000 0.552 13 K N 4.211 124.627 120.400 0.026 0.000 2.244 13 K HA 0.077 4.397 4.320 -0.000 0.000 0.200 13 K C 0.347 176.963 176.600 0.026 0.000 1.052 13 K CA 0.503 56.805 56.287 0.024 0.000 0.980 13 K CB 0.463 32.978 32.500 0.024 0.000 0.838 13 K HN 0.771 nan 8.250 nan 0.000 0.481 14 S N -0.503 115.216 115.700 0.032 0.000 2.570 14 S HA 0.535 5.005 4.470 -0.000 0.000 0.270 14 S C -0.866 173.758 174.600 0.041 0.000 1.149 14 S CA -1.043 57.177 58.200 0.034 0.000 0.837 14 S CB 1.560 64.777 63.200 0.027 0.000 1.124 14 S HN 0.098 nan 8.310 nan 0.000 0.465 15 I N 1.186 121.790 120.570 0.058 0.000 2.500 15 I HA 0.438 4.608 4.170 -0.000 0.000 0.286 15 I C -0.712 175.472 176.117 0.111 0.000 1.063 15 I CA -0.225 61.117 61.300 0.071 0.000 1.062 15 I CB 1.954 40.026 38.000 0.119 0.000 1.223 15 I HN 0.855 nan 8.210 nan 0.000 0.435 16 E N 6.493 126.719 120.200 0.044 0.000 2.187 16 E HA 0.477 4.827 4.350 -0.000 0.000 0.268 16 E C -1.681 174.935 176.600 0.025 0.000 0.896 16 E CA -0.578 55.869 56.400 0.079 0.000 0.766 16 E CB 1.507 31.215 29.700 0.014 0.000 1.142 16 E HN 0.365 nan 8.360 nan 0.000 0.408 17 F N 4.842 124.803 119.950 0.018 0.000 2.391 17 F HA 0.394 4.921 4.527 -0.000 0.000 0.359 17 F C 0.021 175.836 175.800 0.024 0.000 1.122 17 F CA -0.596 57.424 58.000 0.033 0.000 1.120 17 F CB 0.959 39.989 39.000 0.051 0.000 1.142 17 F HN 0.379 nan 8.300 nan 0.000 0.483 18 I N 6.340 126.966 120.570 0.093 0.000 2.388 18 I HA 0.277 4.447 4.170 -0.000 0.000 0.281 18 I C -2.454 173.711 176.117 0.080 0.000 1.046 18 I CA -2.180 59.161 61.300 0.068 0.000 1.187 18 I CB 1.030 39.035 38.000 0.010 0.000 1.351 18 I HN 0.266 nan 8.210 nan 0.000 0.472 19 P HA 0.066 nan 4.420 nan 0.000 0.267 19 P C -0.781 176.560 177.300 0.069 0.000 1.205 19 P CA 0.065 63.220 63.100 0.092 0.000 0.765 19 P CB 0.761 32.511 31.700 0.084 0.000 0.828 20 V N 5.056 125.017 119.914 0.078 0.000 2.443 20 V HA 0.347 4.467 4.120 -0.000 0.000 0.293 20 V C -0.292 175.860 176.094 0.097 0.000 1.021 20 V CA -0.506 61.842 62.300 0.080 0.000 0.848 20 V CB 1.534 33.417 31.823 0.099 0.000 0.998 20 V HN 0.484 nan 8.190 nan 0.000 0.424 21 N N 3.216 121.966 118.700 0.083 0.000 2.354 21 N HA 0.411 5.151 4.740 -0.000 0.000 0.287 21 N C -1.548 174.031 175.510 0.115 0.000 1.016 21 N CA -0.424 52.684 53.050 0.096 0.000 0.871 21 N CB 2.821 41.340 38.487 0.053 0.000 1.299 21 N HN 0.715 nan 8.380 nan 0.000 0.482 22 Y N 1.503 121.834 120.300 0.051 0.000 2.331 22 Y HA 0.408 4.958 4.550 -0.000 0.000 0.338 22 Y C 0.298 176.230 175.900 0.053 0.000 0.992 22 Y CA -0.262 57.874 58.100 0.060 0.000 1.121 22 Y CB 0.548 39.090 38.460 0.137 0.000 1.184 22 Y HN 0.571 nan 8.280 nan 0.000 0.469 29 Q N 1.567 121.469 119.800 0.169 0.000 2.256 29 Q HA 0.744 5.084 4.340 -0.000 0.000 0.257 29 Q C -0.267 175.826 176.000 0.154 0.000 0.936 29 Q CA -0.888 55.008 55.803 0.154 0.000 0.903 29 Q CB 1.323 30.146 28.738 0.141 0.000 1.263 29 Q HN 0.860 nan 8.270 nan 0.000 0.440 30 N N -0.431 118.339 118.700 0.117 0.000 3.185 30 N HA 0.593 5.332 4.740 -0.000 0.000 0.238 30 N C -1.375 174.186 175.510 0.086 0.000 1.451 30 N CA -0.717 52.400 53.050 0.111 0.000 0.888 30 N CB 2.066 40.616 38.487 0.106 0.000 1.413 30 N HN 0.535 nan 8.380 nan 0.000 0.511 31 T N -1.442 113.163 114.554 0.086 0.000 2.693 31 T HA 0.594 4.944 4.350 -0.000 0.000 0.304 31 T C -2.169 172.584 174.700 0.088 0.000 1.471 31 T CA -0.528 61.616 62.100 0.073 0.000 0.993 31 T CB 1.021 69.913 68.868 0.040 0.000 1.554 31 T HN 0.515 nan 8.240 nan 0.000 0.496 32 V N 2.574 122.542 119.914 0.091 0.000 2.398 32 V HA 0.461 4.581 4.120 -0.000 0.000 0.282 32 V C 0.005 176.125 176.094 0.043 0.000 1.014 32 V CA -0.792 61.575 62.300 0.111 0.000 0.838 32 V CB 1.309 33.256 31.823 0.207 0.000 1.018 32 V HN 0.768 nan 8.190 nan 0.000 0.432 33 V N 5.370 125.289 119.914 0.009 0.000 2.637 33 V HA 0.263 4.382 4.120 -0.000 0.000 0.296 33 V C 0.215 176.213 176.094 -0.160 0.000 1.046 33 V CA -0.132 62.137 62.300 -0.052 0.000 1.066 33 V CB 1.653 33.456 31.823 -0.033 0.000 0.968 33 V HN 0.584 nan 8.190 nan 0.000 0.483 34 V N 5.564 125.340 119.914 -0.231 0.000 2.357 34 V HA 0.391 4.511 4.120 -0.000 0.000 0.284 34 V C 0.050 176.010 176.094 -0.223 0.000 1.018 34 V CA -0.726 61.323 62.300 -0.417 0.000 0.841 34 V CB 1.415 32.919 31.823 -0.532 0.000 0.991 34 V HN 0.846 nan 8.190 nan 0.000 0.437 35 K N 4.431 124.714 120.400 -0.195 0.000 2.339 35 K HA 0.644 4.964 4.320 -0.000 0.000 0.264 35 K C -1.338 175.225 176.600 -0.062 0.000 0.986 35 K CA -0.447 55.771 56.287 -0.115 0.000 0.866 35 K CB 1.664 34.057 32.500 -0.178 0.000 1.103 35 K HN 0.496 nan 8.250 nan 0.000 0.441 36 V N 3.994 123.911 119.914 0.005 0.000 2.347 36 V HA 0.280 4.400 4.120 -0.000 0.000 0.280 36 V C -0.280 175.867 176.094 0.088 0.000 1.021 36 V CA -0.597 61.723 62.300 0.033 0.000 0.847 36 V CB 1.468 33.309 31.823 0.031 0.000 0.990 36 V HN 0.792 nan 8.190 nan 0.000 0.444 37 T N 4.087 118.687 114.554 0.076 0.000 2.823 37 T HA 0.478 4.828 4.350 -0.000 0.000 0.279 37 T C -0.351 174.389 174.700 0.066 0.000 0.998 37 T CA -0.631 61.532 62.100 0.105 0.000 0.994 37 T CB 1.515 70.439 68.868 0.092 0.000 0.960 37 T HN 0.881 nan 8.240 nan 0.000 0.448 38 D N 0.831 121.267 120.400 0.060 0.000 2.466 38 D HA 0.172 4.812 4.640 -0.000 0.000 0.262 38 D C 0.879 177.197 176.300 0.031 0.000 1.177 38 D CA -0.817 53.203 54.000 0.034 0.000 1.035 38 D CB 0.631 41.441 40.800 0.018 0.000 1.105 38 D HN 0.471 nan 8.370 nan 0.000 0.551 39 E N -0.967 119.245 120.200 0.020 0.000 2.472 39 E HA -0.083 4.267 4.350 -0.000 0.000 0.200 39 E C 0.410 177.019 176.600 0.016 0.000 1.046 39 E CA 0.402 56.812 56.400 0.017 0.000 0.871 39 E CB -0.162 29.545 29.700 0.011 0.000 0.806 39 E HN 0.344 nan 8.360 nan 0.000 0.533 40 N N -0.393 118.315 118.700 0.015 0.000 2.236 40 N HA 0.038 4.778 4.740 -0.000 0.000 0.196 40 N C 1.022 176.543 175.510 0.019 0.000 1.114 40 N CA 0.759 53.816 53.050 0.011 0.000 0.859 40 N CB 1.541 40.028 38.487 -0.000 0.000 0.982 40 N HN 0.283 nan 8.380 nan 0.000 0.493 41 G N 0.067 108.889 108.800 0.037 0.000 2.175 41 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.244 41 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.244 41 G C 0.058 175.007 174.900 0.082 0.000 0.982 41 G CA 0.149 45.289 45.100 0.066 0.000 0.641 41 G HN 0.163 nan 8.290 nan 0.000 0.527 42 V N 1.503 121.431 119.914 0.023 0.000 2.686 42 V HA 0.607 4.727 4.120 -0.000 0.000 0.295 42 V C 0.335 176.442 176.094 0.022 0.000 1.055 42 V CA 0.284 62.550 62.300 -0.057 0.000 1.050 42 V CB 0.600 32.377 31.823 -0.075 0.000 0.984 42 V HN 0.691 nan 8.190 nan 0.000 0.482 43 Y N 1.511 121.804 120.300 -0.010 0.000 2.609 43 Y HA 0.921 5.471 4.550 -0.000 0.000 0.342 43 Y C 0.005 175.895 175.900 -0.017 0.000 1.058 43 Y CA -1.391 56.701 58.100 -0.013 0.000 1.055 43 Y CB 1.721 40.174 38.460 -0.012 0.000 1.292 43 Y HN 0.709 nan 8.280 nan 0.000 0.476 44 G N 1.689 110.632 108.800 0.238 0.000 2.482 44 G HA2 0.656 4.616 3.960 -0.000 0.000 0.317 44 G HA3 0.656 4.616 3.960 -0.000 0.000 0.317 44 G C -1.980 173.015 174.900 0.158 0.000 1.241 44 G CA -1.178 44.006 45.100 0.140 0.000 0.967 44 G HN 0.737 nan 8.290 nan 0.000 0.482 45 L N 1.121 122.414 121.223 0.116 0.000 2.346 45 L HA 0.829 5.169 4.340 -0.000 0.000 0.276 45 L C 0.657 177.540 176.870 0.022 0.000 1.006 45 L CA -0.605 54.272 54.840 0.062 0.000 0.817 45 L CB 2.204 44.310 42.059 0.079 0.000 1.272 45 L HN 0.750 nan 8.230 nan 0.000 0.421 46 G N 1.626 110.417 108.800 -0.014 0.000 2.788 46 G HA2 0.735 4.695 3.960 -0.000 0.000 0.293 46 G HA3 0.735 4.695 3.960 -0.000 0.000 0.293 46 G C -1.872 173.007 174.900 -0.035 0.000 1.392 46 G CA -0.361 44.734 45.100 -0.008 0.000 0.810 46 G HN 0.636 nan 8.290 nan 0.000 0.508 47 E N -1.564 118.630 120.200 -0.009 0.000 2.372 47 E HA 0.661 5.011 4.350 -0.000 0.000 0.279 47 E C -1.086 175.545 176.600 0.052 0.000 0.946 47 E CA -1.139 55.259 56.400 -0.003 0.000 0.769 47 E CB 1.967 31.662 29.700 -0.008 0.000 1.230 47 E HN 0.926 nan 8.360 nan 0.000 0.442 48 A N 2.058 124.934 122.820 0.093 0.000 2.355 48 A HA 0.525 4.845 4.320 -0.000 0.000 0.324 48 A C -0.843 176.822 177.584 0.135 0.000 1.117 48 A CA -0.684 51.456 52.037 0.171 0.000 0.785 48 A CB 1.607 20.795 19.000 0.313 0.000 1.254 48 A HN 0.721 nan 8.150 nan 0.000 0.453 49 D N -0.015 120.420 120.400 0.059 0.000 2.411 49 D HA 0.585 5.225 4.640 -0.000 0.000 0.251 49 D C 0.636 177.012 176.300 0.127 0.000 1.201 49 D CA 1.370 55.327 54.000 -0.072 0.000 0.996 49 D CB 1.111 41.646 40.800 -0.441 0.000 1.101 49 D HN 1.500 nan 8.370 nan 0.000 0.504 50 G N -0.372 108.498 108.800 0.118 0.000 2.619 50 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.686 50 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.686 50 G C -0.636 174.373 174.900 0.182 0.000 1.256 50 G CA -0.271 45.002 45.100 0.289 0.000 0.826 50 G HN 0.481 nan 8.290 nan 0.000 0.619 51 S N 2.320 118.111 115.700 0.152 0.000 2.555 51 S HA 0.284 4.754 4.470 -0.000 0.000 0.293 51 S C -0.696 173.974 174.600 0.115 0.000 1.248 51 S CA 0.229 58.495 58.200 0.110 0.000 1.096 51 S CB 1.171 64.421 63.200 0.084 0.000 0.881 51 S HN 0.507 nan 8.310 nan 0.000 0.498 52 P HA -0.208 nan 4.420 nan 0.000 0.216 52 P C 1.270 178.632 177.300 0.103 0.000 1.157 52 P CA 1.280 64.451 63.100 0.117 0.000 0.880 52 P CB 0.028 31.788 31.700 0.101 0.000 0.791 53 D N -0.553 119.894 120.400 0.078 0.000 2.178 53 D HA -0.115 4.525 4.640 -0.000 0.000 0.202 53 D C 1.779 178.114 176.300 0.058 0.000 0.974 53 D CA 1.554 55.590 54.000 0.061 0.000 0.841 53 D CB -1.134 39.694 40.800 0.046 0.000 0.953 53 D HN 0.146 nan 8.370 nan 0.000 0.478 54 A N 0.939 123.798 122.820 0.064 0.000 1.897 54 A HA -0.016 4.304 4.320 -0.000 0.000 0.215 54 A C 2.354 179.980 177.584 0.070 0.000 1.181 54 A CA 0.704 52.775 52.037 0.056 0.000 0.620 54 A CB -0.420 18.607 19.000 0.045 0.000 0.821 54 A HN 0.145 nan 8.150 nan 0.000 0.443 55 I N -0.446 120.179 120.570 0.091 0.000 2.179 55 I HA -0.195 3.975 4.170 -0.000 0.000 0.242 55 I C 2.452 178.595 176.117 0.044 0.000 1.088 55 I CA 1.217 62.580 61.300 0.105 0.000 1.357 55 I CB -1.266 36.852 38.000 0.197 0.000 1.051 55 I HN 0.354 nan 8.210 nan 0.000 0.409 56 L N 1.436 122.698 121.223 0.066 0.000 2.042 56 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 56 L C 2.600 179.448 176.870 -0.036 0.000 1.076 56 L CA 2.210 57.065 54.840 0.024 0.000 0.749 56 L CB -0.770 41.330 42.059 0.068 0.000 0.893 56 L HN 0.197 nan 8.230 nan 0.000 0.432 57 A N -1.484 121.337 122.820 0.001 0.000 1.902 57 A HA -0.298 4.022 4.320 -0.000 0.000 0.217 57 A C 2.309 179.868 177.584 -0.041 0.000 1.181 57 A CA 1.837 53.866 52.037 -0.013 0.000 0.623 57 A CB -1.242 17.768 19.000 0.015 0.000 0.818 57 A HN 0.635 nan 8.150 nan 0.000 0.443 58 Y N 0.662 120.884 120.300 -0.131 0.000 2.181 58 Y HA -0.088 4.462 4.550 -0.000 0.000 0.288 58 Y C 2.509 178.266 175.900 -0.239 0.000 1.146 58 Y CA 1.241 59.245 58.100 -0.160 0.000 1.164 58 Y CB -0.409 37.957 38.460 -0.157 0.000 0.982 58 Y HN 0.291 nan 8.280 nan 0.000 0.515 59 A N -0.245 122.364 122.820 -0.351 0.000 2.172 59 A HA -0.106 4.213 4.320 -0.000 0.000 0.216 59 A C 1.534 178.897 177.584 -0.369 0.000 1.154 59 A CA 1.404 53.084 52.037 -0.594 0.000 0.701 59 A CB -0.428 17.867 19.000 -1.176 0.000 0.789 59 A HN 0.588 nan 8.150 nan 0.000 0.465 60 N N 0.031 118.576 118.700 -0.258 0.000 2.234 60 N HA 0.180 4.920 4.740 -0.000 0.000 0.227 60 N C -0.031 175.381 175.510 -0.163 0.000 1.151 60 N CA -0.123 52.828 53.050 -0.166 0.000 0.865 60 N CB 0.350 38.780 38.487 -0.096 0.000 1.066 60 N HN 0.636 nan 8.380 nan 0.000 0.515 61 I N -1.082 119.347 120.570 -0.235 0.000 2.882 61 I HA 0.198 4.368 4.170 -0.000 0.000 0.286 61 I C 0.663 176.676 176.117 -0.172 0.000 1.139 61 I CA -0.493 60.687 61.300 -0.200 0.000 1.379 61 I CB 0.646 38.490 38.000 -0.260 0.000 1.410 61 I HN -0.120 nan 8.210 nan 0.000 0.594 62 E N 2.175 122.297 120.200 -0.130 0.000 2.249 62 E HA 0.255 4.605 4.350 -0.000 0.000 0.280 62 E C -0.759 175.762 176.600 -0.130 0.000 1.016 62 E CA -0.702 55.630 56.400 -0.113 0.000 0.830 62 E CB 0.929 30.580 29.700 -0.082 0.000 1.081 62 E HN 0.771 nan 8.360 nan 0.000 0.395 63 T N 4.049 118.526 114.554 -0.128 0.000 2.888 63 T HA 0.019 4.369 4.350 -0.000 0.000 0.301 63 T C 0.555 175.171 174.700 -0.141 0.000 1.001 63 T CA 0.264 62.276 62.100 -0.146 0.000 1.147 63 T CB 0.732 69.525 68.868 -0.124 0.000 0.931 63 T HN 0.553 nan 8.240 nan 0.000 0.541 64 E N 1.318 121.400 120.200 -0.197 0.000 2.357 64 E HA 0.116 4.466 4.350 -0.000 0.000 0.202 64 E C 0.173 176.707 176.600 -0.109 0.000 0.855 64 E CA 0.127 56.433 56.400 -0.156 0.000 1.048 64 E CB 0.511 30.114 29.700 -0.163 0.000 1.037 64 E HN 0.897 nan 8.360 nan 0.000 0.499 65 H N -1.758 117.230 119.070 -0.137 0.000 2.947 65 H HA 0.371 4.927 4.556 -0.000 0.000 0.290 65 H C 0.366 175.558 175.328 -0.226 0.000 1.430 65 H CA -0.841 55.100 56.048 -0.179 0.000 1.189 65 H CB 0.901 30.548 29.762 -0.190 0.000 1.875 65 H HN -0.215 nan 8.280 nan 0.000 0.568 66 K N -0.514 119.791 120.400 -0.159 0.000 2.089 66 K HA -0.136 4.184 4.320 -0.000 0.000 0.210 66 K C 0.167 176.501 176.600 -0.442 0.000 1.048 66 K CA 2.194 58.186 56.287 -0.492 0.000 0.926 66 K CB -0.048 31.814 32.500 -1.064 0.000 0.714 66 K HN 0.662 nan 8.250 nan 0.000 0.448 67 W N -0.009 121.433 121.300 0.237 0.000 3.220 67 W HA 0.185 4.845 4.660 -0.000 0.000 0.328 67 W C -0.037 176.485 176.519 0.005 0.000 1.205 67 W CA -0.533 56.917 57.345 0.176 0.000 1.773 67 W CB 0.156 29.843 29.460 0.378 0.000 1.086 67 W HN 0.021 nan 8.180 nan 0.000 0.622 68 L N 1.833 122.888 121.223 -0.280 0.000 2.495 68 L HA 0.422 4.762 4.340 -0.000 0.000 0.248 68 L C -0.334 176.362 176.870 -0.290 0.000 1.229 68 L CA 0.271 54.902 54.840 -0.349 0.000 0.942 68 L CB 0.378 41.972 42.059 -0.776 0.000 1.242 68 L HN -0.313 nan 8.230 nan 0.000 0.484 69 T N 1.344 115.798 114.554 -0.166 0.000 2.918 69 T HA 0.343 4.693 4.350 -0.000 0.000 0.286 69 T C -0.159 174.438 174.700 -0.172 0.000 1.026 69 T CA -0.675 61.332 62.100 -0.156 0.000 1.031 69 T CB 1.655 70.457 68.868 -0.111 0.000 1.046 69 T HN 0.425 nan 8.240 nan 0.000 0.479 70 N N 1.317 119.913 118.700 -0.174 0.000 2.492 70 N HA -0.018 4.722 4.740 -0.000 0.000 0.262 70 N C 1.079 176.493 175.510 -0.161 0.000 1.202 70 N CA -0.187 52.735 53.050 -0.214 0.000 0.926 70 N CB 0.636 39.024 38.487 -0.165 0.000 1.078 70 N HN 0.580 nan 8.380 nan 0.000 0.454 71 I N 4.010 124.463 120.570 -0.195 0.000 2.208 71 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 71 I C 2.375 178.495 176.117 0.006 0.000 1.097 71 I CA 2.047 63.309 61.300 -0.063 0.000 1.363 71 I CB -0.638 37.365 38.000 0.005 0.000 1.051 71 I HN 0.826 nan 8.210 nan 0.000 0.413 72 T N -2.696 111.866 114.554 0.013 0.000 2.995 72 T HA -0.145 4.205 4.350 -0.000 0.000 0.269 72 T C 1.846 176.562 174.700 0.027 0.000 1.091 72 T CA 1.137 63.276 62.100 0.065 0.000 1.128 72 T CB -0.598 68.329 68.868 0.098 0.000 0.891 72 T HN 0.569 nan 8.240 nan 0.000 0.492 73 E N 1.086 121.280 120.200 -0.009 0.000 2.086 73 E HA -0.209 4.141 4.350 -0.000 0.000 0.200 73 E C 1.643 178.241 176.600 -0.002 0.000 1.012 73 E CA 1.112 57.502 56.400 -0.016 0.000 0.812 73 E CB 0.010 29.685 29.700 -0.042 0.000 0.743 73 E HN 0.301 nan 8.360 nan 0.000 0.453 74 K N -0.610 119.792 120.400 0.004 0.000 2.525 74 K HA 0.026 4.346 4.320 -0.000 0.000 0.192 74 K C 1.258 177.877 176.600 0.032 0.000 1.029 74 K CA 0.675 56.972 56.287 0.017 0.000 1.029 74 K CB 0.585 33.099 32.500 0.023 0.000 0.814 74 K HN 0.172 nan 8.250 nan 0.000 0.503 75 A N 0.780 123.622 122.820 0.036 0.000 1.993 75 A HA 0.124 4.444 4.320 -0.000 0.000 0.207 75 A C 0.844 178.449 177.584 0.035 0.000 1.224 75 A CA -0.160 51.904 52.037 0.044 0.000 0.749 75 A CB 0.155 19.189 19.000 0.058 0.000 0.884 75 A HN 0.063 nan 8.150 nan 0.000 0.467 76 I N 0.861 121.450 120.570 0.031 0.000 2.826 76 I HA 0.190 4.360 4.170 -0.000 0.000 0.295 76 I C 1.645 177.773 176.117 0.018 0.000 1.213 76 I CA 1.885 63.199 61.300 0.024 0.000 1.436 76 I CB -0.882 37.130 38.000 0.019 0.000 1.348 76 I HN 0.626 nan 8.210 nan 0.000 0.570 77 G N 6.078 114.888 108.800 0.017 0.000 2.268 77 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.240 77 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.240 77 G C 0.597 175.505 174.900 0.014 0.000 1.010 77 G CA -0.428 44.680 45.100 0.013 0.000 0.618 77 G HN 0.489 nan 8.290 nan 0.000 0.516 78 R N 0.249 120.760 120.500 0.018 0.000 2.560 78 R HA 0.559 4.899 4.340 -0.000 0.000 0.270 78 R C 0.721 177.029 176.300 0.012 0.000 1.074 78 R CA -0.643 55.468 56.100 0.018 0.000 1.140 78 R CB 0.235 30.551 30.300 0.026 0.000 1.073 78 R HN 0.339 nan 8.270 nan 0.000 0.527 79 L N 3.880 125.108 121.223 0.008 0.000 2.313 79 L HA 0.175 4.515 4.340 -0.000 0.000 0.282 79 L C -1.238 175.628 176.870 -0.008 0.000 1.092 79 L CA -1.676 53.163 54.840 -0.001 0.000 0.831 79 L CB 0.793 42.851 42.059 -0.002 0.000 1.159 79 L HN 0.231 nan 8.230 nan 0.000 0.442 80 P HA -0.230 nan 4.420 nan 0.000 0.218 80 P C 1.532 178.794 177.300 -0.063 0.000 1.146 80 P CA 0.980 64.060 63.100 -0.033 0.000 0.820 80 P CB 0.218 31.899 31.700 -0.032 0.000 0.778 81 I N 0.088 120.627 120.570 -0.051 0.000 2.614 81 I HA -0.141 4.029 4.170 -0.000 0.000 0.258 81 I C 0.761 176.844 176.117 -0.057 0.000 1.189 81 I CA 1.172 62.435 61.300 -0.061 0.000 1.462 81 I CB -0.719 37.258 38.000 -0.039 0.000 1.092 81 I HN -0.092 nan 8.210 nan 0.000 0.442 82 E N 0.874 121.055 120.200 -0.031 0.000 2.392 82 E HA 0.101 4.451 4.350 -0.000 0.000 0.307 82 E C 1.610 178.209 176.600 -0.002 0.000 1.505 82 E CA -0.086 56.309 56.400 -0.008 0.000 1.716 82 E CB -0.115 29.593 29.700 0.014 0.000 1.450 82 E HN 0.541 nan 8.360 nan 0.000 0.484 83 I N 0.888 121.424 120.570 -0.056 0.000 2.208 83 I HA -0.329 3.841 4.170 -0.000 0.000 0.245 83 I C 2.483 178.649 176.117 0.081 0.000 1.097 83 I CA 0.998 62.264 61.300 -0.056 0.000 1.363 83 I CB -0.396 37.422 38.000 -0.303 0.000 1.051 83 I HN 0.407 nan 8.210 nan 0.000 0.413 84 N N 1.489 120.226 118.700 0.061 0.000 2.120 84 N HA -0.175 4.565 4.740 -0.000 0.000 0.188 84 N C 1.950 177.555 175.510 0.158 0.000 1.024 84 N CA 1.669 54.774 53.050 0.090 0.000 0.852 84 N CB 0.104 38.609 38.487 0.031 0.000 1.003 84 N HN 0.354 nan 8.380 nan 0.000 0.424 85 A N 1.240 124.132 122.820 0.120 0.000 1.930 85 A HA -0.009 4.310 4.320 -0.000 0.000 0.217 85 A C 2.270 179.955 177.584 0.169 0.000 1.175 85 A CA 0.677 52.793 52.037 0.132 0.000 0.627 85 A CB -0.484 18.566 19.000 0.085 0.000 0.815 85 A HN 0.342 nan 8.150 nan 0.000 0.443 86 I N -2.695 117.969 120.570 0.156 0.000 2.315 86 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 86 I C 2.376 178.625 176.117 0.220 0.000 1.117 86 I CA 1.257 62.647 61.300 0.150 0.000 1.404 86 I CB -0.309 37.754 38.000 0.106 0.000 1.071 86 I HN 0.661 nan 8.210 nan 0.000 0.419 87 W N 2.522 123.877 121.300 0.093 0.000 2.333 87 W HA -0.269 4.391 4.660 -0.000 0.000 0.316 87 W C 2.217 178.836 176.519 0.168 0.000 1.215 87 W CA 1.875 59.299 57.345 0.131 0.000 1.278 87 W CB -0.076 29.449 29.460 0.109 0.000 1.154 87 W HN 0.103 nan 8.180 nan 0.000 0.486 88 D N 0.256 121.017 120.400 0.602 0.000 2.144 88 D HA -0.088 4.552 4.640 -0.000 0.000 0.199 88 D C 1.352 177.851 176.300 0.332 0.000 0.984 88 D CA 1.494 55.792 54.000 0.498 0.000 0.834 88 D CB -1.045 39.958 40.800 0.337 0.000 0.955 88 D HN 0.116 nan 8.370 nan 0.000 0.465 92 D N 1.184 121.771 120.400 0.311 0.000 2.149 92 D HA -0.117 4.523 4.640 -0.000 0.000 0.198 92 D C 1.912 178.327 176.300 0.192 0.000 0.990 92 D CA 1.833 56.004 54.000 0.285 0.000 0.839 92 D CB -0.023 40.945 40.800 0.280 0.000 0.948 92 D HN 0.444 nan 8.370 nan 0.000 0.460 93 A N -0.879 122.000 122.820 0.098 0.000 2.208 93 A HA 0.088 4.408 4.320 -0.000 0.000 0.209 93 A C 1.731 179.340 177.584 0.042 0.000 1.161 93 A CA 1.438 53.498 52.037 0.038 0.000 0.782 93 A CB -0.335 18.661 19.000 -0.006 0.000 0.816 93 A HN 0.378 nan 8.150 nan 0.000 0.477 94 T N -4.301 110.272 114.554 0.032 0.000 3.145 94 T HA 0.193 4.542 4.350 -0.000 0.000 0.281 94 T C 1.121 175.838 174.700 0.029 0.000 1.003 94 T CA 0.023 62.142 62.100 0.031 0.000 0.901 94 T CB -0.015 68.858 68.868 0.009 0.000 1.112 94 T HN 0.423 nan 8.240 nan 0.000 0.535 95 Q N 0.072 119.903 119.800 0.053 0.000 2.197 95 Q HA -0.122 4.218 4.340 -0.000 0.000 0.207 95 Q C 1.604 177.646 176.000 0.069 0.000 0.984 95 Q CA 1.543 57.332 55.803 -0.024 0.000 0.869 95 Q CB -0.188 28.586 28.738 0.060 0.000 0.906 95 Q HN 0.708 nan 8.270 nan 0.000 0.426 96 W N 1.602 122.955 121.300 0.088 0.000 2.350 96 W HA -0.211 4.449 4.660 -0.000 0.000 0.289 96 W C 1.227 177.766 176.519 0.033 0.000 1.215 96 W CA 1.984 59.385 57.345 0.092 0.000 1.236 96 W CB 0.289 29.886 29.460 0.227 0.000 1.130 96 W HN 0.350 nan 8.180 nan 0.000 0.541 97 Q N -1.277 118.591 119.800 0.112 0.000 2.028 97 Q HA 0.329 4.669 4.340 -0.000 0.000 0.207 97 Q C 0.264 176.265 176.000 0.003 0.000 0.776 97 Q CA 0.120 55.945 55.803 0.036 0.000 1.015 97 Q CB 0.361 29.201 28.738 0.170 0.000 1.215 97 Q HN -0.019 nan 8.270 nan 0.000 0.445 101 G N 0.571 109.307 108.800 -0.107 0.000 2.569 101 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.259 101 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.259 101 G C 0.697 175.075 174.900 -0.870 0.000 1.263 101 G CA 0.446 45.352 45.100 -0.323 0.000 0.928 101 G HN 0.566 nan 8.290 nan 0.000 0.572 102 L N 1.683 122.309 121.223 -0.995 0.000 2.021 102 L HA 0.157 4.497 4.340 -0.000 0.000 0.215 102 L C 2.485 178.746 176.870 -1.015 0.000 1.074 102 L CA 3.344 57.421 54.840 -1.272 0.000 0.760 102 L CB -1.043 40.623 42.059 -0.655 0.000 0.889 102 L HN 1.530 nan 8.230 nan 0.000 0.433 106 A N 1.207 124.198 122.820 0.285 0.000 1.902 106 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 106 A C 2.150 179.961 177.584 0.378 0.000 1.181 106 A CA 1.953 54.227 52.037 0.396 0.000 0.623 106 A CB -0.890 18.273 19.000 0.272 0.000 0.818 106 A HN 0.398 nan 8.150 nan 0.000 0.443 107 L N -0.334 121.021 121.223 0.221 0.000 2.046 107 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 107 L C 2.586 179.551 176.870 0.158 0.000 1.077 107 L CA 1.881 56.795 54.840 0.124 0.000 0.747 107 L CB -0.245 41.787 42.059 -0.045 0.000 0.896 107 L HN 0.363 nan 8.230 nan 0.000 0.432 108 S N 0.052 115.885 115.700 0.221 0.000 2.359 108 S HA -0.172 4.297 4.470 -0.000 0.000 0.224 108 S C 1.858 176.589 174.600 0.219 0.000 1.035 108 S CA 1.283 59.636 58.200 0.255 0.000 1.018 108 S CB -0.950 62.411 63.200 0.267 0.000 0.876 108 S HN 0.726 nan 8.310 nan 0.000 0.448 109 G N 1.501 110.419 108.800 0.197 0.000 2.422 109 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.218 109 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.218 109 G C 1.338 176.271 174.900 0.056 0.000 1.146 109 G CA 0.735 45.896 45.100 0.102 0.000 0.769 109 G HN 0.498 nan 8.290 nan 0.000 0.547 110 I N 0.640 121.266 120.570 0.094 0.000 2.252 110 I HA -0.026 4.143 4.170 -0.000 0.000 0.245 110 I C 1.610 177.804 176.117 0.128 0.000 1.102 110 I CA 0.373 61.720 61.300 0.077 0.000 1.385 110 I CB -0.309 37.773 38.000 0.135 0.000 1.064 110 I HN 0.162 nan 8.210 nan 0.000 0.414 114 L N -0.782 120.480 121.223 0.065 0.000 2.156 114 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 114 L C 2.348 179.159 176.870 -0.097 0.000 1.095 114 L CA 1.501 56.322 54.840 -0.031 0.000 0.770 114 L CB -0.495 41.517 42.059 -0.078 0.000 0.914 114 L HN 0.563 nan 8.230 nan 0.000 0.439 115 Y N -0.045 120.268 120.300 0.023 0.000 2.242 115 Y HA -0.271 4.279 4.550 -0.000 0.000 0.291 115 Y C 2.412 178.279 175.900 -0.055 0.000 1.137 115 Y CA 1.653 59.747 58.100 -0.011 0.000 1.181 115 Y CB -0.242 38.214 38.460 -0.007 0.000 0.989 115 Y HN 0.222 nan 8.280 nan 0.000 0.527 116 D N -0.289 120.162 120.400 0.085 0.000 2.103 116 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 116 D C 2.084 178.374 176.300 -0.016 0.000 0.978 116 D CA 0.780 54.786 54.000 0.009 0.000 0.829 116 D CB -0.258 40.553 40.800 0.018 0.000 0.981 116 D HN 0.181 nan 8.370 nan 0.000 0.464 117 L N 0.723 121.943 121.223 -0.006 0.000 1.994 117 L HA 0.047 4.387 4.340 -0.000 0.000 0.208 117 L C 2.198 179.043 176.870 -0.043 0.000 1.071 117 L CA 2.284 57.111 54.840 -0.023 0.000 0.745 117 L CB -1.235 40.824 42.059 -0.001 0.000 0.892 117 L HN 0.059 nan 8.230 nan 0.000 0.431 118 A N -0.519 122.268 122.820 -0.055 0.000 1.940 118 A HA -0.104 4.215 4.320 -0.000 0.000 0.219 118 A C 2.326 179.877 177.584 -0.055 0.000 1.176 118 A CA 1.709 53.706 52.037 -0.066 0.000 0.631 118 A CB -1.605 17.329 19.000 -0.109 0.000 0.814 118 A HN 0.563 nan 8.150 nan 0.000 0.446 119 G N -0.437 108.334 108.800 -0.047 0.000 2.404 119 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.215 119 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.215 119 G C 1.668 176.534 174.900 -0.057 0.000 1.174 119 G CA 1.045 46.115 45.100 -0.050 0.000 0.780 119 G HN 0.575 nan 8.290 nan 0.000 0.537 120 K N 0.120 120.483 120.400 -0.062 0.000 2.147 120 K HA -0.069 4.251 4.320 -0.000 0.000 0.205 120 K C 2.728 179.288 176.600 -0.066 0.000 1.049 120 K CA 1.200 57.443 56.287 -0.074 0.000 0.936 120 K CB -0.123 32.314 32.500 -0.104 0.000 0.722 120 K HN 0.379 nan 8.250 nan 0.000 0.446 121 Q N 0.415 120.181 119.800 -0.058 0.000 2.079 121 Q HA -0.072 4.268 4.340 -0.000 0.000 0.200 121 Q C 1.917 177.892 176.000 -0.043 0.000 0.974 121 Q CA 1.087 56.861 55.803 -0.048 0.000 0.840 121 Q CB 0.012 28.726 28.738 -0.040 0.000 0.898 121 Q HN 0.301 nan 8.270 nan 0.000 0.430 122 L N -0.566 120.631 121.223 -0.045 0.000 2.554 122 L HA 0.147 4.487 4.340 -0.000 0.000 0.226 122 L C 0.970 177.813 176.870 -0.045 0.000 1.137 122 L CA 0.260 55.075 54.840 -0.042 0.000 0.863 122 L CB -0.136 41.897 42.059 -0.043 0.000 0.985 122 L HN 0.373 nan 8.230 nan 0.000 0.451 123 G N 1.458 110.229 108.800 -0.049 0.000 2.273 123 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.280 123 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.280 123 G C 0.006 174.873 174.900 -0.055 0.000 1.047 123 G CA 0.404 45.475 45.100 -0.048 0.000 0.869 123 G HN 0.331 nan 8.290 nan 0.000 0.502 124 V N -3.446 116.429 119.914 -0.066 0.000 2.841 124 V HA 0.935 5.055 4.120 -0.000 0.000 0.310 124 V C -2.240 173.792 176.094 -0.104 0.000 1.090 124 V CA -2.522 59.723 62.300 -0.093 0.000 0.930 124 V CB 2.625 34.385 31.823 -0.104 0.000 1.014 124 V HN 0.123 nan 8.190 nan 0.000 0.425 125 P HA 0.181 nan 4.420 nan 0.000 0.269 125 P C 0.819 178.047 177.300 -0.119 0.000 1.215 125 P CA 0.577 63.630 63.100 -0.079 0.000 0.780 125 P CB 1.392 33.034 31.700 -0.097 0.000 0.898 126 A N 3.415 126.195 122.820 -0.065 0.000 1.917 126 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 126 A C 2.114 179.774 177.584 0.127 0.000 1.182 126 A CA 2.149 54.161 52.037 -0.040 0.000 0.633 126 A CB -2.112 16.683 19.000 -0.342 0.000 0.819 126 A HN 0.740 nan 8.150 nan 0.000 0.448 127 Y N -0.127 120.400 120.300 0.379 0.000 2.384 127 Y HA -0.153 4.397 4.550 -0.000 0.000 0.289 127 Y C 1.989 177.945 175.900 0.093 0.000 1.152 127 Y CA 1.529 59.746 58.100 0.196 0.000 1.258 127 Y CB -0.725 37.804 38.460 0.115 0.000 0.979 127 Y HN 0.421 nan 8.280 nan 0.000 0.549 128 Q N 0.490 119.992 119.800 -0.497 0.000 2.187 128 Q HA 0.016 4.356 4.340 -0.000 0.000 0.199 128 Q C 2.185 178.136 176.000 -0.082 0.000 0.957 128 Q CA 1.196 56.806 55.803 -0.321 0.000 0.857 128 Q CB -0.060 28.419 28.738 -0.431 0.000 0.929 128 Q HN 0.570 nan 8.270 nan 0.000 0.453 129 L N 0.273 121.482 121.223 -0.024 0.000 2.201 129 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 129 L C 1.820 178.769 176.870 0.132 0.000 1.105 129 L CA 0.691 55.568 54.840 0.061 0.000 0.775 129 L CB -0.125 42.002 42.059 0.114 0.000 0.913 129 L HN 0.223 nan 8.230 nan 0.000 0.440 130 L N -0.667 120.643 121.223 0.144 0.000 2.591 130 L HA 0.143 4.483 4.340 -0.000 0.000 0.228 130 L C 1.344 178.267 176.870 0.089 0.000 1.133 130 L CA 0.628 55.549 54.840 0.135 0.000 0.880 130 L CB 0.039 42.155 42.059 0.095 0.000 1.033 130 L HN 0.441 nan 8.230 nan 0.000 0.450 131 G N -1.485 107.360 108.800 0.075 0.000 2.260 131 G HA2 0.012 3.972 3.960 -0.000 0.000 0.179 131 G HA3 0.012 3.972 3.960 -0.000 0.000 0.179 131 G C 0.593 175.540 174.900 0.079 0.000 1.002 131 G CA -0.370 44.767 45.100 0.061 0.000 0.677 131 G HN 0.712 nan 8.290 nan 0.000 0.486 132 G N -1.773 107.107 108.800 0.133 0.000 2.760 132 G HA2 0.431 4.391 3.960 -0.000 0.000 0.246 132 G HA3 0.431 4.391 3.960 -0.000 0.000 0.246 132 G C -0.186 174.856 174.900 0.236 0.000 1.359 132 G CA 0.798 46.025 45.100 0.212 0.000 0.861 132 G HN 2.067 nan 8.290 nan 0.000 0.541 133 T N -1.193 113.486 114.554 0.208 0.000 2.843 133 T HA 0.651 5.000 4.350 -0.000 0.000 0.302 133 T C 0.182 174.931 174.700 0.081 0.000 1.232 133 T CA 0.047 62.218 62.100 0.118 0.000 1.009 133 T CB 1.552 70.478 68.868 0.098 0.000 1.254 133 T HN 0.620 nan 8.240 nan 0.000 0.504 134 N N 1.067 119.804 118.700 0.061 0.000 2.171 134 N HA 0.211 4.951 4.740 -0.000 0.000 0.212 134 N C -0.580 174.959 175.510 0.049 0.000 1.184 134 N CA -0.027 53.050 53.050 0.045 0.000 0.888 134 N CB 0.734 39.238 38.487 0.028 0.000 1.038 134 N HN 0.492 nan 8.380 nan 0.000 0.517 135 K N 1.412 121.858 120.400 0.076 0.000 2.205 135 K HA 0.089 4.409 4.320 -0.000 0.000 0.279 135 K C 0.743 177.442 176.600 0.165 0.000 1.027 135 K CA -0.364 55.972 56.287 0.082 0.000 0.932 135 K CB 1.288 33.793 32.500 0.008 0.000 1.032 135 K HN 0.056 nan 8.250 nan 0.000 0.466 136 D N 2.647 123.120 120.400 0.121 0.000 2.333 136 D HA -0.034 4.606 4.640 -0.000 0.000 0.208 136 D C -0.168 176.256 176.300 0.207 0.000 0.984 136 D CA 0.776 54.850 54.000 0.123 0.000 0.873 136 D CB 0.546 41.385 40.800 0.065 0.000 0.935 136 D HN 0.254 nan 8.370 nan 0.000 0.521 137 K N 0.041 120.543 120.400 0.169 0.000 2.568 137 K HA 0.410 4.730 4.320 -0.000 0.000 0.273 137 K C -1.041 175.396 176.600 -0.273 0.000 0.951 137 K CA -0.884 55.437 56.287 0.057 0.000 0.854 137 K CB 3.166 35.644 32.500 -0.038 0.000 1.424 137 K HN -0.020 nan 8.250 nan 0.000 0.427 138 V N -1.201 118.412 119.914 -0.501 0.000 2.864 138 V HA 0.647 4.767 4.120 -0.000 0.000 0.314 138 V C -1.232 174.646 176.094 -0.361 0.000 1.073 138 V CA -0.724 61.298 62.300 -0.463 0.000 0.956 138 V CB 1.685 33.041 31.823 -0.778 0.000 1.023 138 V HN 0.778 nan 8.190 nan 0.000 0.435 139 H N 3.605 122.740 119.070 0.108 0.000 2.727 139 H HA 0.705 5.261 4.556 -0.000 0.000 0.330 139 H C -2.734 172.729 175.328 0.225 0.000 0.986 139 H CA -1.513 54.603 56.048 0.113 0.000 1.251 139 H CB 2.240 32.072 29.762 0.117 0.000 1.493 139 H HN 0.666 nan 8.280 nan 0.000 0.515 140 P HA 0.137 nan 4.420 nan 0.000 0.283 140 P C -1.165 175.960 177.300 -0.292 0.000 1.278 140 P CA -0.771 61.994 63.100 -0.559 0.000 0.834 140 P CB 1.579 32.678 31.700 -1.002 0.000 1.150 141 Y N -0.494 119.592 120.300 -0.356 0.000 2.387 141 Y HA 0.659 5.209 4.550 0.000 0.000 0.336 141 Y C -0.991 174.753 175.900 -0.260 0.000 1.067 141 Y CA -1.512 56.345 58.100 -0.405 0.000 1.114 141 Y CB 0.686 38.860 38.460 -0.476 0.000 1.208 141 Y HN 0.097 nan 8.280 nan 0.000 0.458 142 L N 4.268 125.454 121.223 -0.062 0.000 2.295 142 L HA 0.442 4.782 4.340 -0.000 0.000 0.285 142 L C -0.211 176.739 176.870 0.133 0.000 1.035 142 L CA -0.848 53.961 54.840 -0.051 0.000 0.806 142 L CB 1.823 43.742 42.059 -0.233 0.000 1.214 142 L HN 0.763 nan 8.230 nan 0.000 0.426 143 T N 4.841 119.524 114.554 0.215 0.000 2.749 143 T HA 0.506 4.856 4.350 -0.000 0.000 0.295 143 T C 0.021 174.906 174.700 0.308 0.000 0.936 143 T CA -0.234 62.047 62.100 0.302 0.000 1.060 143 T CB 0.389 69.468 68.868 0.351 0.000 0.904 143 T HN 0.270 nan 8.240 nan 0.000 0.500 144 L N 3.479 124.881 121.223 0.299 0.000 2.334 144 L HA 0.689 5.029 4.340 -0.000 0.000 0.273 144 L C -1.022 176.101 176.870 0.422 0.000 1.013 144 L CA -1.190 53.856 54.840 0.344 0.000 0.816 144 L CB 1.465 43.733 42.059 0.348 0.000 1.278 144 L HN 0.615 nan 8.230 nan 0.000 0.431 145 Y N 3.455 123.762 120.300 0.011 0.000 2.299 145 Y HA 0.327 4.877 4.550 -0.000 0.000 0.318 145 Y C -2.537 173.204 175.900 -0.265 0.000 1.205 145 Y CA -1.305 56.677 58.100 -0.197 0.000 1.106 145 Y CB 1.681 40.119 38.460 -0.037 0.000 1.246 145 Y HN 0.371 nan 8.280 nan 0.000 0.415 146 P HA 0.376 nan 4.420 nan 0.000 0.274 146 P C -0.918 176.190 177.300 -0.321 0.000 1.256 146 P CA -0.465 62.348 63.100 -0.478 0.000 0.795 146 P CB 1.117 32.494 31.700 -0.540 0.000 1.038 147 A N 2.006 124.738 122.820 -0.146 0.000 2.807 147 A HA 0.480 4.800 4.320 -0.000 0.000 0.307 147 A C 0.631 178.174 177.584 -0.068 0.000 1.532 147 A CA -0.540 51.469 52.037 -0.047 0.000 1.215 147 A CB -1.545 17.451 19.000 -0.007 0.000 1.127 147 A HN 0.504 nan 8.150 nan 0.000 0.543 148 I N 0.345 120.860 120.570 -0.090 0.000 2.608 148 I HA 0.926 5.096 4.170 -0.000 0.000 0.295 148 I C -2.670 173.455 176.117 0.014 0.000 1.049 148 I CA -2.031 59.236 61.300 -0.055 0.000 1.063 148 I CB 2.538 40.475 38.000 -0.105 0.000 1.248 148 I HN 0.341 nan 8.210 nan 0.000 0.424 152 A N 0.355 123.201 122.820 0.044 0.000 2.261 152 A HA 0.842 5.162 4.320 -0.000 0.000 0.275 152 A C 1.235 178.979 177.584 0.265 0.000 1.246 152 A CA 0.714 52.826 52.037 0.126 0.000 0.810 152 A CB 0.088 19.168 19.000 0.134 0.000 1.168 152 A HN 1.923 nan 8.150 nan 0.000 0.506 153 S N -1.856 114.026 115.700 0.303 0.000 2.681 153 S HA 0.494 4.964 4.470 -0.000 0.000 0.299 153 S C 1.003 175.762 174.600 0.265 0.000 1.113 153 S CA -0.451 57.966 58.200 0.362 0.000 1.013 153 S CB 0.661 63.963 63.200 0.170 0.000 1.076 153 S HN 0.563 nan 8.310 nan 0.000 0.534 154 L N 0.988 122.141 121.223 -0.116 0.000 1.991 154 L HA -0.198 4.142 4.340 -0.000 0.000 0.221 154 L C 2.507 179.335 176.870 -0.069 0.000 1.079 154 L CA 2.113 56.676 54.840 -0.462 0.000 0.778 154 L CB -0.652 41.099 42.059 -0.513 0.000 0.893 154 L HN 0.793 nan 8.230 nan 0.000 0.437 155 D N -0.493 119.908 120.400 0.001 0.000 2.104 155 D HA -0.155 4.485 4.640 -0.000 0.000 0.194 155 D C 2.209 178.555 176.300 0.076 0.000 0.994 155 D CA 1.533 55.562 54.000 0.050 0.000 0.830 155 D CB 0.137 40.960 40.800 0.037 0.000 0.959 155 D HN 0.128 nan 8.370 nan 0.000 0.452 156 V N 1.521 121.489 119.914 0.089 0.000 2.343 156 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 156 V C 2.588 178.756 176.094 0.124 0.000 1.051 156 V CA 1.765 64.121 62.300 0.092 0.000 1.036 156 V CB -0.716 31.162 31.823 0.091 0.000 0.654 156 V HN 0.175 nan 8.190 nan 0.000 0.451 157 A N 0.022 122.968 122.820 0.209 0.000 1.877 157 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 157 A C 2.190 179.995 177.584 0.370 0.000 1.186 157 A CA 1.987 54.215 52.037 0.318 0.000 0.620 157 A CB -0.537 18.786 19.000 0.538 0.000 0.822 157 A HN 0.492 nan 8.150 nan 0.000 0.443 158 I N -0.010 120.745 120.570 0.309 0.000 2.142 158 I HA -0.283 3.887 4.170 -0.000 0.000 0.240 158 I C 3.130 179.329 176.117 0.137 0.000 1.078 158 I CA 1.929 63.352 61.300 0.206 0.000 1.343 158 I CB -0.536 37.519 38.000 0.091 0.000 1.046 158 I HN 0.436 nan 8.210 nan 0.000 0.405 159 K N 1.115 121.571 120.400 0.093 0.000 2.074 159 K HA -0.155 4.164 4.320 -0.000 0.000 0.209 159 K C 2.179 178.804 176.600 0.041 0.000 1.048 159 K CA 1.785 58.104 56.287 0.054 0.000 0.926 159 K CB -2.034 30.490 32.500 0.040 0.000 0.713 159 K HN 0.589 nan 8.250 nan 0.000 0.444 160 G N -1.163 107.656 108.800 0.032 0.000 2.422 160 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.218 160 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.218 160 G C 1.731 176.575 174.900 -0.093 0.000 1.146 160 G CA 1.032 46.099 45.100 -0.055 0.000 0.769 160 G HN 0.588 nan 8.290 nan 0.000 0.547 161 Y N 1.181 121.469 120.300 -0.021 0.000 2.286 161 Y HA 0.184 4.734 4.550 -0.000 0.000 0.293 161 Y C 3.072 178.955 175.900 -0.028 0.000 1.124 161 Y CA 0.450 58.532 58.100 -0.029 0.000 1.178 161 Y CB -0.333 38.103 38.460 -0.040 0.000 1.010 161 Y HN 0.259 nan 8.280 nan 0.000 0.536 162 A N 1.340 124.235 122.820 0.125 0.000 1.894 162 A HA -0.273 4.047 4.320 -0.000 0.000 0.220 162 A C 0.081 177.694 177.584 0.048 0.000 1.237 162 A CA 2.474 54.546 52.037 0.059 0.000 0.660 162 A CB -2.104 16.915 19.000 0.031 0.000 0.835 162 A HN 0.347 nan 8.150 nan 0.000 0.461 163 P HA -0.110 nan 4.420 nan 0.000 0.218 163 P C 1.575 178.900 177.300 0.042 0.000 1.149 163 P CA 1.063 64.177 63.100 0.024 0.000 0.817 163 P CB -0.190 31.510 31.700 0.000 0.000 0.785 164 L N -1.046 120.212 121.223 0.059 0.000 2.056 164 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 164 L C 2.858 179.826 176.870 0.164 0.000 1.078 164 L CA 1.114 56.024 54.840 0.117 0.000 0.749 164 L CB -0.881 41.244 42.059 0.111 0.000 0.901 164 L HN -0.105 nan 8.230 nan 0.000 0.433 165 L N -0.723 120.575 121.223 0.126 0.000 2.056 165 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 165 L C 2.721 179.627 176.870 0.060 0.000 1.078 165 L CA 0.955 55.839 54.840 0.072 0.000 0.749 165 L CB -0.545 41.529 42.059 0.025 0.000 0.901 165 L HN 0.264 nan 8.230 nan 0.000 0.433 166 E N 0.415 120.652 120.200 0.061 0.000 2.110 166 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 166 E C 2.062 178.723 176.600 0.102 0.000 0.988 166 E CA 1.057 57.491 56.400 0.056 0.000 0.804 166 E CB -0.106 29.617 29.700 0.040 0.000 0.745 166 E HN 0.407 nan 8.360 nan 0.000 0.458 167 K N 0.766 121.250 120.400 0.139 0.000 2.097 167 K HA -0.073 4.247 4.320 -0.000 0.000 0.205 167 K C 2.104 178.928 176.600 0.373 0.000 1.050 167 K CA 1.094 57.510 56.287 0.215 0.000 0.938 167 K CB -0.045 32.502 32.500 0.078 0.000 0.718 167 K HN 0.051 nan 8.250 nan 0.000 0.442 168 A N 1.691 124.696 122.820 0.309 0.000 1.902 168 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 168 A C 1.844 179.465 177.584 0.062 0.000 1.181 168 A CA 1.649 53.730 52.037 0.074 0.000 0.623 168 A CB -0.337 18.602 19.000 -0.102 0.000 0.818 168 A HN 0.306 nan 8.150 nan 0.000 0.443 169 K N -0.316 120.123 120.400 0.066 0.000 2.097 169 K HA -0.011 4.309 4.320 -0.000 0.000 0.205 169 K C 2.223 178.866 176.600 0.072 0.000 1.050 169 K CA 1.019 57.328 56.287 0.036 0.000 0.938 169 K CB -0.321 32.189 32.500 0.016 0.000 0.718 169 K HN 0.431 nan 8.250 nan 0.000 0.442 170 A N 1.181 124.083 122.820 0.138 0.000 2.019 170 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 170 A C 1.068 178.695 177.584 0.072 0.000 1.164 170 A CA 1.363 53.467 52.037 0.110 0.000 0.644 170 A CB -0.468 18.620 19.000 0.147 0.000 0.805 170 A HN 0.297 nan 8.150 nan 0.000 0.449 171 H N -0.401 118.700 119.070 0.051 0.000 2.520 171 H HA 0.199 4.755 4.556 -0.000 0.000 0.284 171 H C 0.052 175.357 175.328 -0.038 0.000 1.037 171 H CA -0.136 55.930 56.048 0.030 0.000 1.168 171 H CB 0.002 29.835 29.762 0.118 0.000 1.497 171 H HN 0.398 nan 8.280 nan 0.000 0.547 172 N N 0.923 119.654 118.700 0.052 0.000 2.716 172 N HA -0.168 4.572 4.740 -0.000 0.000 0.250 172 N C -0.700 174.782 175.510 -0.047 0.000 1.033 172 N CA 0.425 53.472 53.050 -0.006 0.000 0.727 172 N CB -1.058 37.423 38.487 -0.010 0.000 0.950 172 N HN 0.337 nan 8.380 nan 0.000 0.541 173 I N 1.028 121.541 120.570 -0.096 0.000 2.533 173 I HA -0.013 4.157 4.170 -0.000 0.000 0.284 173 I C 1.980 177.994 176.117 -0.170 0.000 1.109 173 I CA 0.157 61.339 61.300 -0.197 0.000 1.412 173 I CB 0.816 38.605 38.000 -0.351 0.000 1.396 173 I HN -0.004 nan 8.210 nan 0.000 0.543 174 R N 4.423 124.832 120.500 -0.152 0.000 2.189 174 R HA 0.181 4.521 4.340 -0.000 0.000 0.218 174 R C 0.339 176.434 176.300 -0.341 0.000 1.074 174 R CA 0.378 56.390 56.100 -0.146 0.000 0.991 174 R CB -0.245 30.068 30.300 0.022 0.000 0.883 174 R HN 0.709 nan 8.270 nan 0.000 0.457 175 A N -0.026 122.515 122.820 -0.466 0.000 2.594 175 A HA 0.533 4.852 4.320 -0.000 0.000 0.296 175 A C -0.933 176.420 177.584 -0.386 0.000 1.061 175 A CA -0.640 51.052 52.037 -0.575 0.000 0.689 175 A CB 1.508 19.810 19.000 -1.164 0.000 1.280 175 A HN -0.028 nan 8.150 nan 0.000 0.406 176 V N -1.252 118.457 119.914 -0.341 0.000 3.007 176 V HA 0.878 4.998 4.120 -0.000 0.000 0.311 176 V C -0.671 175.264 176.094 -0.265 0.000 1.120 176 V CA -0.913 61.261 62.300 -0.210 0.000 0.980 176 V CB 1.845 33.569 31.823 -0.164 0.000 1.033 176 V HN 1.100 nan 8.190 nan 0.000 0.429 177 K N 2.083 122.410 120.400 -0.121 0.000 2.292 177 K HA 0.802 5.122 4.320 -0.000 0.000 0.257 177 K C -0.752 175.826 176.600 -0.038 0.000 0.940 177 K CA -0.607 55.574 56.287 -0.177 0.000 0.811 177 K CB 2.096 34.536 32.500 -0.101 0.000 1.120 177 K HN 1.141 nan 8.250 nan 0.000 0.428 178 V N 0.074 119.902 119.914 -0.142 0.000 3.096 178 V HA 0.729 4.849 4.120 -0.000 0.000 0.319 178 V C -0.557 175.514 176.094 -0.038 0.000 1.103 178 V CA -0.725 61.485 62.300 -0.151 0.000 1.016 178 V CB 1.344 32.806 31.823 -0.601 0.000 1.090 178 V HN 0.897 nan 8.190 nan 0.000 0.449 179 C N 0.483 119.884 119.300 0.168 0.000 2.779 179 C HA 0.775 5.235 4.460 -0.000 0.000 0.314 179 C C -0.087 175.057 174.990 0.256 0.000 1.231 179 C CA -0.680 58.434 59.018 0.159 0.000 1.652 179 C CB 1.533 29.386 27.740 0.189 0.000 2.198 179 C HN 0.804 nan 8.230 nan 0.000 0.483 180 V N 3.012 122.971 119.914 0.075 0.000 2.333 180 V HA 0.265 4.385 4.120 -0.000 0.000 0.274 180 V C -2.199 173.809 176.094 -0.144 0.000 1.028 180 V CA -1.211 61.078 62.300 -0.019 0.000 0.851 180 V CB 0.928 32.727 31.823 -0.041 0.000 1.000 180 V HN 0.760 nan 8.190 nan 0.000 0.456 181 P HA 0.056 nan 4.420 nan 0.000 0.260 181 P C 1.179 178.302 177.300 -0.294 0.000 1.172 181 P CA 0.462 63.467 63.100 -0.158 0.000 0.760 181 P CB 0.528 32.095 31.700 -0.223 0.000 0.773 182 I N 3.221 123.684 120.570 -0.178 0.000 2.053 182 I HA -0.304 3.866 4.170 -0.000 0.000 0.236 182 I C 1.557 177.554 176.117 -0.200 0.000 1.038 182 I CA 1.808 63.006 61.300 -0.171 0.000 1.304 182 I CB -0.554 37.381 38.000 -0.109 0.000 1.023 182 I HN 0.398 nan 8.210 nan 0.000 0.395 183 K N 1.500 121.801 120.400 -0.164 0.000 2.706 183 K HA 0.230 4.550 4.320 -0.000 0.000 0.217 183 K C 0.111 176.577 176.600 -0.224 0.000 1.019 183 K CA -0.264 55.933 56.287 -0.150 0.000 1.181 183 K CB -0.158 32.290 32.500 -0.086 0.000 0.940 183 K HN 0.270 nan 8.250 nan 0.000 0.491 184 A N 2.128 124.703 122.820 -0.408 0.000 2.328 184 A HA 0.098 4.418 4.320 -0.000 0.000 0.284 184 A C 0.213 177.506 177.584 -0.484 0.000 1.160 184 A CA -0.689 50.936 52.037 -0.687 0.000 0.818 184 A CB 0.286 18.333 19.000 -1.588 0.000 1.087 184 A HN 0.339 nan 8.150 nan 0.000 0.504 185 D N 1.165 121.430 120.400 -0.226 0.000 2.336 185 D HA 0.011 4.651 4.640 -0.000 0.000 0.228 185 D C -0.354 176.027 176.300 0.136 0.000 1.120 185 D CA -0.478 53.504 54.000 -0.031 0.000 0.839 185 D CB -0.155 40.668 40.800 0.039 0.000 0.932 185 D HN 0.440 nan 8.370 nan 0.000 0.509 186 W N 2.358 123.652 121.300 -0.011 0.000 2.257 186 W HA 0.205 4.865 4.660 -0.000 0.000 0.337 186 W C 1.148 177.697 176.519 0.049 0.000 1.321 186 W CA -1.474 55.878 57.345 0.013 0.000 1.267 186 W CB -0.556 28.902 29.460 -0.004 0.000 1.187 186 W HN -0.023 nan 8.180 nan 0.000 0.565 187 S N 0.365 116.236 115.700 0.284 0.000 2.617 187 S HA 0.120 4.590 4.470 -0.000 0.000 0.259 187 S C 1.446 176.208 174.600 0.269 0.000 1.301 187 S CA 0.218 58.548 58.200 0.217 0.000 0.984 187 S CB 0.838 64.125 63.200 0.145 0.000 0.954 187 S HN 0.533 nan 8.310 nan 0.000 0.572 188 T N -1.357 113.348 114.554 0.251 0.000 2.833 188 T HA -0.044 4.306 4.350 -0.000 0.000 0.269 188 T C 1.604 176.429 174.700 0.208 0.000 1.054 188 T CA 0.777 63.039 62.100 0.270 0.000 1.135 188 T CB -0.376 68.582 68.868 0.150 0.000 0.869 188 T HN 0.456 nan 8.240 nan 0.000 0.466 189 K N 1.295 121.786 120.400 0.151 0.000 2.097 189 K HA 0.012 4.332 4.320 -0.000 0.000 0.205 189 K C 2.328 179.026 176.600 0.162 0.000 1.050 189 K CA 1.253 57.614 56.287 0.124 0.000 0.938 189 K CB -0.272 32.273 32.500 0.075 0.000 0.718 189 K HN 0.641 nan 8.250 nan 0.000 0.442 190 E N 0.051 120.353 120.200 0.171 0.000 2.106 190 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 190 E C 1.952 178.707 176.600 0.259 0.000 0.984 190 E CA 0.776 57.270 56.400 0.156 0.000 0.806 190 E CB 0.084 29.835 29.700 0.086 0.000 0.750 190 E HN -0.040 nan 8.360 nan 0.000 0.458 191 V N 1.462 121.594 119.914 0.362 0.000 2.407 191 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 191 V C 2.330 178.658 176.094 0.391 0.000 1.055 191 V CA 1.809 64.396 62.300 0.477 0.000 1.049 191 V CB -0.658 31.484 31.823 0.532 0.000 0.662 191 V HN 0.307 nan 8.190 nan 0.000 0.455 192 A N -0.651 122.342 122.820 0.289 0.000 1.902 192 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 192 A C 2.171 179.855 177.584 0.166 0.000 1.181 192 A CA 2.101 54.260 52.037 0.203 0.000 0.623 192 A CB -0.787 18.304 19.000 0.151 0.000 0.818 192 A HN 0.652 nan 8.150 nan 0.000 0.443 193 Y N -0.964 119.382 120.300 0.078 0.000 2.128 193 Y HA -0.298 4.252 4.550 -0.000 0.000 0.284 193 Y C 2.209 178.129 175.900 0.033 0.000 1.154 193 Y CA 2.036 60.152 58.100 0.027 0.000 1.149 193 Y CB -0.877 37.575 38.460 -0.012 0.000 0.976 193 Y HN 0.428 nan 8.280 nan 0.000 0.505 194 Y N 0.671 120.851 120.300 -0.199 0.000 2.053 194 Y HA -0.314 4.236 4.550 -0.000 0.000 0.277 194 Y C 2.151 177.902 175.900 -0.247 0.000 1.159 194 Y CA 2.341 60.268 58.100 -0.289 0.000 1.125 194 Y CB -0.839 37.560 38.460 -0.102 0.000 0.969 194 Y HN 0.206 nan 8.280 nan 0.000 0.492 195 L N -0.303 120.817 121.223 -0.171 0.000 2.131 195 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 195 L C 2.588 179.291 176.870 -0.279 0.000 1.092 195 L CA 1.382 56.049 54.840 -0.288 0.000 0.759 195 L CB -0.522 41.497 42.059 -0.066 0.000 0.903 195 L HN 0.180 nan 8.230 nan 0.000 0.435 196 R N -0.331 120.035 120.500 -0.224 0.000 2.092 196 R HA -0.110 4.230 4.340 -0.000 0.000 0.231 196 R C 2.235 178.368 176.300 -0.278 0.000 1.119 196 R CA 0.854 56.834 56.100 -0.200 0.000 0.970 196 R CB -0.049 30.173 30.300 -0.129 0.000 0.864 196 R HN 0.307 nan 8.270 nan 0.000 0.440 197 E N 0.797 120.742 120.200 -0.424 0.000 2.072 197 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 197 E C 2.118 178.521 176.600 -0.327 0.000 0.982 197 E CA 0.901 57.063 56.400 -0.397 0.000 0.803 197 E CB -0.089 29.293 29.700 -0.530 0.000 0.755 197 E HN 0.344 nan 8.360 nan 0.000 0.453 198 L N 0.542 121.511 121.223 -0.424 0.000 2.093 198 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 198 L C 2.634 179.316 176.870 -0.312 0.000 1.085 198 L CA 0.941 55.538 54.840 -0.404 0.000 0.755 198 L CB -0.365 41.326 42.059 -0.614 0.000 0.904 198 L HN 0.052 nan 8.230 nan 0.000 0.435 199 R N 0.945 121.259 120.500 -0.310 0.000 2.115 199 R HA -0.079 4.261 4.340 -0.000 0.000 0.230 199 R C 2.100 178.262 176.300 -0.230 0.000 1.111 199 R CA 1.522 57.445 56.100 -0.295 0.000 0.976 199 R CB -1.036 29.082 30.300 -0.304 0.000 0.870 199 R HN 0.257 nan 8.270 nan 0.000 0.445 200 G N 0.459 109.152 108.800 -0.178 0.000 2.418 200 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 200 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 200 G C 1.522 176.365 174.900 -0.095 0.000 1.158 200 G CA 0.987 46.024 45.100 -0.106 0.000 0.771 200 G HN 0.351 nan 8.290 nan 0.000 0.545 201 I N -0.142 120.356 120.570 -0.120 0.000 2.202 201 I HA -0.069 4.101 4.170 -0.000 0.000 0.242 201 I C 2.543 178.610 176.117 -0.084 0.000 1.091 201 I CA 0.535 61.782 61.300 -0.089 0.000 1.368 201 I CB -0.216 37.730 38.000 -0.091 0.000 1.058 201 I HN 0.155 nan 8.210 nan 0.000 0.410 202 L N 0.847 121.997 121.223 -0.122 0.000 2.093 202 L HA 0.108 4.448 4.340 -0.000 0.000 0.208 202 L C 1.011 177.818 176.870 -0.105 0.000 1.085 202 L CA 1.678 56.446 54.840 -0.120 0.000 0.755 202 L CB -0.822 41.133 42.059 -0.172 0.000 0.904 202 L HN 0.411 nan 8.230 nan 0.000 0.435 203 G N -2.246 106.483 108.800 -0.118 0.000 2.707 203 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.686 203 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.686 203 G C 0.173 175.001 174.900 -0.121 0.000 1.315 203 G CA -0.003 45.062 45.100 -0.058 0.000 0.832 203 G HN 0.354 nan 8.290 nan 0.000 0.573 204 H N -0.166 118.872 119.070 -0.054 0.000 2.553 204 H HA 0.067 4.623 4.556 -0.000 0.000 0.265 204 H C 1.649 176.952 175.328 -0.042 0.000 0.964 204 H CA 0.858 56.876 56.048 -0.050 0.000 1.156 204 H CB 0.532 30.270 29.762 -0.041 0.000 1.411 204 H HN 0.461 nan 8.280 nan 0.000 0.558 205 D N 0.585 121.013 120.400 0.047 0.000 2.224 205 D HA -0.047 4.593 4.640 -0.000 0.000 0.205 205 D C 0.426 176.715 176.300 -0.019 0.000 0.965 205 D CA 0.934 54.943 54.000 0.015 0.000 0.852 205 D CB 0.199 41.000 40.800 0.002 0.000 0.947 205 D HN 0.127 nan 8.370 nan 0.000 0.494 206 T N 1.464 115.982 114.554 -0.060 0.000 2.795 206 T HA 0.170 4.520 4.350 -0.000 0.000 0.282 206 T C 0.058 174.675 174.700 -0.139 0.000 0.980 206 T CA -0.835 61.201 62.100 -0.106 0.000 1.012 206 T CB 1.911 70.700 68.868 -0.132 0.000 0.936 206 T HN -0.118 nan 8.240 nan 0.000 0.457 211 D N 2.500 122.792 120.400 -0.181 0.000 2.392 211 D HA 0.434 5.074 4.640 -0.000 0.000 0.228 211 D C 0.010 176.178 176.300 -0.221 0.000 1.074 211 D CA -0.286 53.660 54.000 -0.091 0.000 0.838 211 D CB 1.180 41.960 40.800 -0.033 0.000 1.067 211 D HN 0.497 nan 8.370 nan 0.000 0.511 212 Y N 3.094 123.380 120.300 -0.023 0.000 2.490 212 Y HA 0.217 4.767 4.550 -0.000 0.000 0.281 212 Y C 1.324 177.125 175.900 -0.165 0.000 1.174 212 Y CA -0.150 57.927 58.100 -0.039 0.000 1.295 212 Y CB -0.098 38.406 38.460 0.073 0.000 1.062 212 Y HN 0.410 nan 8.280 nan 0.000 0.522 213 L N -0.136 121.002 121.223 -0.143 0.000 3.742 213 L HA -0.378 3.962 4.340 -0.000 0.000 0.431 213 L C -0.706 176.131 176.870 -0.055 0.000 1.220 213 L CA 0.241 54.974 54.840 -0.179 0.000 0.863 213 L CB -2.356 39.644 42.059 -0.099 0.000 1.751 213 L HN 0.465 nan 8.230 nan 0.000 0.922 214 Y N -2.390 117.952 120.300 0.070 0.000 3.589 214 Y HA -0.309 4.240 4.550 -0.000 0.000 0.218 214 Y C 1.740 177.621 175.900 -0.033 0.000 1.234 214 Y CA 1.327 59.466 58.100 0.065 0.000 1.576 214 Y CB -1.682 36.821 38.460 0.072 0.000 1.487 214 Y HN 0.657 nan 8.280 nan 0.000 0.616 215 R N -1.465 118.970 120.500 -0.108 0.000 2.297 215 R HA 0.233 4.573 4.340 -0.000 0.000 0.197 215 R C -0.209 175.850 176.300 -0.402 0.000 0.943 215 R CA 0.416 56.322 56.100 -0.324 0.000 1.038 215 R CB 0.204 30.171 30.300 -0.555 0.000 0.957 215 R HN 0.170 nan 8.270 nan 0.000 0.484 216 F N 0.395 120.398 119.950 0.088 0.000 2.523 216 F HA 0.373 4.900 4.527 -0.000 0.000 0.329 216 F C 1.241 177.089 175.800 0.080 0.000 1.061 216 F CA -0.941 57.094 58.000 0.057 0.000 0.967 216 F CB 2.156 41.161 39.000 0.007 0.000 1.218 216 F HN -0.038 nan 8.300 nan 0.000 0.480 217 T N -4.285 110.442 114.554 0.288 0.000 3.028 217 T HA 0.147 4.497 4.350 -0.000 0.000 0.262 217 T C -0.462 174.331 174.700 0.155 0.000 0.916 217 T CA -0.077 62.138 62.100 0.192 0.000 0.873 217 T CB -0.052 68.901 68.868 0.142 0.000 1.232 217 T HN 0.353 nan 8.240 nan 0.000 0.529 218 D N 1.848 122.319 120.400 0.118 0.000 2.392 218 D HA 0.241 4.881 4.640 -0.000 0.000 0.228 218 D C 1.208 177.494 176.300 -0.023 0.000 1.074 218 D CA -1.152 52.865 54.000 0.028 0.000 0.838 218 D CB 0.579 41.356 40.800 -0.038 0.000 1.067 218 D HN 0.396 nan 8.370 nan 0.000 0.511 219 W N 3.861 125.165 121.300 0.006 0.000 2.350 219 W HA -0.244 4.415 4.660 -0.000 0.000 0.289 219 W C 0.749 177.241 176.519 -0.044 0.000 1.215 219 W CA 0.329 57.647 57.345 -0.044 0.000 1.236 219 W CB -1.074 28.372 29.460 -0.023 0.000 1.130 219 W HN 0.506 nan 8.180 nan 0.000 0.541 220 Y N 2.308 121.912 120.300 -1.161 0.000 2.145 220 Y HA -0.242 4.308 4.550 -0.000 0.000 0.286 220 Y C 2.945 178.536 175.900 -0.515 0.000 1.145 220 Y CA 3.041 60.458 58.100 -1.139 0.000 1.148 220 Y CB -0.761 36.994 38.460 -1.176 0.000 0.981 220 Y HN 0.081 nan 8.280 nan 0.000 0.507 221 E N -0.671 119.364 120.200 -0.275 0.000 2.110 221 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 221 E C 2.052 178.376 176.600 -0.461 0.000 0.988 221 E CA 1.653 57.882 56.400 -0.284 0.000 0.804 221 E CB -0.161 29.422 29.700 -0.195 0.000 0.745 221 E HN 0.373 nan 8.360 nan 0.000 0.458 222 V N 1.206 120.815 119.914 -0.508 0.000 2.358 222 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 222 V C 2.481 178.358 176.094 -0.362 0.000 1.047 222 V CA 1.715 63.661 62.300 -0.591 0.000 1.035 222 V CB -0.794 30.765 31.823 -0.440 0.000 0.658 222 V HN 0.442 nan 8.190 nan 0.000 0.452 223 A N -0.174 122.497 122.820 -0.248 0.000 1.908 223 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 223 A C 2.405 179.843 177.584 -0.242 0.000 1.181 223 A CA 1.905 53.839 52.037 -0.171 0.000 0.627 223 A CB -0.525 18.433 19.000 -0.069 0.000 0.818 223 A HN 0.477 nan 8.150 nan 0.000 0.445 224 R N -1.255 119.031 120.500 -0.356 0.000 2.073 224 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 224 R C 2.181 178.370 176.300 -0.185 0.000 1.134 224 R CA 1.574 57.502 56.100 -0.286 0.000 0.952 224 R CB -0.575 29.542 30.300 -0.304 0.000 0.850 224 R HN 0.528 nan 8.270 nan 0.000 0.433 225 L N 1.215 122.311 121.223 -0.212 0.000 1.994 225 L HA -0.158 4.181 4.340 -0.000 0.000 0.208 225 L C 1.971 178.787 176.870 -0.090 0.000 1.071 225 L CA 1.735 56.493 54.840 -0.138 0.000 0.745 225 L CB -0.546 41.390 42.059 -0.205 0.000 0.892 225 L HN 0.143 nan 8.230 nan 0.000 0.431 226 L N -0.226 120.919 121.223 -0.130 0.000 2.083 226 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 226 L C 2.282 179.127 176.870 -0.041 0.000 1.083 226 L CA 1.102 55.902 54.840 -0.067 0.000 0.752 226 L CB -0.872 41.138 42.059 -0.083 0.000 0.899 226 L HN 0.399 nan 8.230 nan 0.000 0.433 227 N N -0.125 118.537 118.700 -0.064 0.000 2.244 227 N HA -0.134 4.606 4.740 -0.000 0.000 0.183 227 N C 2.061 177.553 175.510 -0.031 0.000 1.016 227 N CA 1.610 54.633 53.050 -0.046 0.000 0.866 227 N CB -0.177 38.270 38.487 -0.065 0.000 0.980 227 N HN 0.360 nan 8.380 nan 0.000 0.430 228 S N 0.467 116.149 115.700 -0.031 0.000 2.522 228 S HA -0.003 4.467 4.470 -0.000 0.000 0.227 228 S C 1.469 176.074 174.600 0.009 0.000 0.986 228 S CA 0.150 58.344 58.200 -0.010 0.000 0.929 228 S CB -0.490 62.705 63.200 -0.007 0.000 0.769 228 S HN 0.481 nan 8.310 nan 0.000 0.529 229 I N -1.963 118.615 120.570 0.015 0.000 3.762 229 I HA 0.468 4.638 4.170 -0.000 0.000 0.333 229 I C 1.380 177.510 176.117 0.022 0.000 1.566 229 I CA -0.375 60.941 61.300 0.027 0.000 1.129 229 I CB 0.028 38.057 38.000 0.048 0.000 1.218 229 I HN 0.076 nan 8.210 nan 0.000 0.456 230 E N 2.736 122.942 120.200 0.011 0.000 2.118 230 E HA -0.265 4.085 4.350 -0.000 0.000 0.195 230 E C 1.544 178.155 176.600 0.018 0.000 0.992 230 E CA 1.987 58.392 56.400 0.007 0.000 0.804 230 E CB 0.102 29.801 29.700 -0.001 0.000 0.741 230 E HN 0.756 nan 8.360 nan 0.000 0.458 231 D N 0.542 120.956 120.400 0.023 0.000 2.263 231 D HA -0.205 4.435 4.640 -0.000 0.000 0.208 231 D C 1.908 178.266 176.300 0.096 0.000 0.971 231 D CA 0.651 54.672 54.000 0.035 0.000 0.867 231 D CB -0.400 40.414 40.800 0.023 0.000 0.929 231 D HN 0.351 nan 8.370 nan 0.000 0.492 232 L N 0.014 121.283 121.223 0.077 0.000 2.465 232 L HA -0.021 4.319 4.340 -0.000 0.000 0.224 232 L C 0.398 177.309 176.870 0.068 0.000 1.145 232 L CA 0.500 55.384 54.840 0.074 0.000 0.834 232 L CB -0.768 41.279 42.059 -0.020 0.000 0.944 232 L HN -0.037 nan 8.230 nan 0.000 0.451 233 E N 0.595 120.834 120.200 0.066 0.000 2.269 233 E HA -0.220 4.130 4.350 -0.000 0.000 0.223 233 E C -0.244 176.352 176.600 -0.006 0.000 1.244 233 E CA -0.010 56.416 56.400 0.043 0.000 0.713 233 E CB -1.750 28.017 29.700 0.113 0.000 1.178 233 E HN 0.461 nan 8.360 nan 0.000 0.370 234 L N 0.163 121.370 121.223 -0.027 0.000 2.461 234 L HA 0.039 4.379 4.340 -0.000 0.000 0.272 234 L C 1.601 178.451 176.870 -0.034 0.000 1.197 234 L CA 0.063 54.875 54.840 -0.048 0.000 0.836 234 L CB 0.070 42.111 42.059 -0.029 0.000 1.105 234 L HN 0.165 nan 8.230 nan 0.000 0.477 235 Y N 3.160 123.360 120.300 -0.167 0.000 2.163 235 Y HA -0.132 4.418 4.550 -0.000 0.000 0.288 235 Y C 0.466 176.364 175.900 -0.003 0.000 1.136 235 Y CA 1.112 59.130 58.100 -0.136 0.000 1.147 235 Y CB 0.344 38.636 38.460 -0.280 0.000 0.987 235 Y HN 0.500 nan 8.280 nan 0.000 0.509 236 F N -1.914 118.103 119.950 0.112 0.000 2.773 236 F HA 0.737 5.264 4.527 -0.000 0.000 0.314 236 F C -1.604 174.251 175.800 0.092 0.000 1.160 236 F CA -2.286 55.749 58.000 0.059 0.000 0.920 236 F CB 0.543 39.627 39.000 0.139 0.000 1.323 236 F HN -0.209 nan 8.300 nan 0.000 0.457 237 A N 1.584 124.718 122.820 0.523 0.000 2.293 237 A HA 0.589 4.909 4.320 -0.000 0.000 0.312 237 A C -0.749 177.046 177.584 0.352 0.000 1.309 237 A CA -0.445 51.898 52.037 0.510 0.000 0.839 237 A CB 0.507 19.689 19.000 0.304 0.000 1.155 237 A HN 0.870 nan 8.150 nan 0.000 0.501 238 E N 2.464 122.900 120.200 0.393 0.000 2.214 238 E HA 0.538 4.888 4.350 -0.000 0.000 0.274 238 E C 0.413 177.076 176.600 0.107 0.000 0.977 238 E CA -0.074 56.396 56.400 0.116 0.000 0.827 238 E CB 1.171 30.927 29.700 0.094 0.000 1.130 238 E HN 1.768 nan 8.360 nan 0.000 0.394 239 A N 2.933 125.710 122.820 -0.071 0.000 2.560 239 A HA -0.231 4.088 4.320 -0.000 0.000 0.299 239 A C 0.993 178.519 177.584 -0.097 0.000 1.484 239 A CA 1.410 53.207 52.037 -0.401 0.000 0.749 239 A CB -2.551 15.761 19.000 -1.148 0.000 1.072 239 A HN 0.861 nan 8.150 nan 0.000 0.426 240 T N -2.111 112.510 114.554 0.111 0.000 2.770 240 T HA 0.367 4.717 4.350 -0.000 0.000 0.258 240 T C 1.043 175.859 174.700 0.192 0.000 1.039 240 T CA 1.165 63.336 62.100 0.118 0.000 1.143 240 T CB -0.099 68.745 68.868 -0.041 0.000 0.866 240 T HN 0.603 nan 8.240 nan 0.000 0.428 241 L N 0.919 122.209 121.223 0.111 0.000 2.335 241 L HA 0.462 4.802 4.340 -0.000 0.000 0.268 241 L C 0.090 177.245 176.870 0.475 0.000 1.016 241 L CA -1.536 53.416 54.840 0.186 0.000 0.805 241 L CB 1.036 43.043 42.059 -0.087 0.000 1.311 241 L HN 0.089 nan 8.230 nan 0.000 0.456 242 Q N 0.302 120.340 119.800 0.398 0.000 2.361 242 Q HA -0.062 4.278 4.340 -0.000 0.000 0.276 242 Q C 0.823 177.112 176.000 0.481 0.000 1.022 242 Q CA 0.352 56.384 55.803 0.382 0.000 0.898 242 Q CB 0.332 29.202 28.738 0.219 0.000 1.246 242 Q HN 0.489 nan 8.270 nan 0.000 0.410 243 H N 2.136 121.370 119.070 0.272 0.000 2.489 243 H HA -0.125 4.430 4.556 -0.000 0.000 0.293 243 H C 0.099 175.574 175.328 0.244 0.000 1.066 243 H CA 1.326 57.586 56.048 0.354 0.000 1.305 243 H CB 0.701 30.537 29.762 0.123 0.000 1.386 243 H HN 0.532 nan 8.280 nan 0.000 0.551 244 D N 0.093 120.620 120.400 0.212 0.000 2.333 244 D HA -0.081 4.559 4.640 -0.000 0.000 0.208 244 D C 0.466 176.738 176.300 -0.047 0.000 0.984 244 D CA 0.284 54.317 54.000 0.055 0.000 0.873 244 D CB -0.163 40.674 40.800 0.061 0.000 0.935 244 D HN 0.265 nan 8.370 nan 0.000 0.521 245 D N 0.982 121.416 120.400 0.057 0.000 2.767 245 D HA 0.006 4.646 4.640 -0.000 0.000 0.231 245 D C 1.333 177.664 176.300 0.052 0.000 1.105 245 D CA -0.156 53.890 54.000 0.078 0.000 1.024 245 D CB -0.100 40.809 40.800 0.181 0.000 1.123 245 D HN -0.096 nan 8.370 nan 0.000 0.470 246 L N 0.924 121.997 121.223 -0.250 0.000 2.046 246 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 246 L C 2.624 179.411 176.870 -0.138 0.000 1.077 246 L CA 1.614 56.205 54.840 -0.416 0.000 0.747 246 L CB -0.922 40.758 42.059 -0.632 0.000 0.896 246 L HN 0.328 nan 8.230 nan 0.000 0.432 247 S N -1.244 114.390 115.700 -0.109 0.000 2.399 247 S HA -0.123 4.347 4.470 -0.000 0.000 0.231 247 S C 2.136 176.684 174.600 -0.088 0.000 1.022 247 S CA 0.915 59.058 58.200 -0.095 0.000 0.983 247 S CB -1.254 61.893 63.200 -0.088 0.000 0.803 247 S HN 0.420 nan 8.310 nan 0.000 0.480 248 G N 1.140 109.939 108.800 -0.003 0.000 2.408 248 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.217 248 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.217 248 G C 1.168 176.056 174.900 -0.021 0.000 1.150 248 G CA 0.797 45.894 45.100 -0.004 0.000 0.776 248 G HN 0.634 nan 8.290 nan 0.000 0.542 249 H N 0.791 119.860 119.070 -0.002 0.000 2.387 249 H HA 0.147 4.703 4.556 -0.000 0.000 0.299 249 H C 2.820 178.137 175.328 -0.018 0.000 1.090 249 H CA 1.252 57.332 56.048 0.052 0.000 1.332 249 H CB -0.160 29.691 29.762 0.149 0.000 1.386 249 H HN 0.385 nan 8.280 nan 0.000 0.516 250 A N 1.179 124.017 122.820 0.031 0.000 1.940 250 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 250 A C 2.146 179.633 177.584 -0.161 0.000 1.176 250 A CA 1.442 53.442 52.037 -0.062 0.000 0.631 250 A CB -0.170 18.769 19.000 -0.101 0.000 0.814 250 A HN 0.169 nan 8.150 nan 0.000 0.446 251 K N -0.133 120.080 120.400 -0.312 0.000 2.026 251 K HA -0.056 4.264 4.320 -0.000 0.000 0.208 251 K C 1.922 178.341 176.600 -0.303 0.000 1.048 251 K CA 1.215 57.138 56.287 -0.607 0.000 0.929 251 K CB -0.720 30.935 32.500 -1.409 0.000 0.713 251 K HN 0.570 nan 8.250 nan 0.000 0.439 252 L N 0.685 121.853 121.223 -0.093 0.000 2.046 252 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 252 L C 2.464 179.360 176.870 0.044 0.000 1.077 252 L CA 0.871 55.736 54.840 0.041 0.000 0.747 252 L CB -0.583 41.500 42.059 0.040 0.000 0.896 252 L HN -0.091 nan 8.230 nan 0.000 0.432 253 V N -0.116 119.824 119.914 0.043 0.000 2.343 253 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 253 V C 2.277 178.386 176.094 0.026 0.000 1.051 253 V CA 1.828 64.176 62.300 0.080 0.000 1.036 253 V CB -0.440 31.393 31.823 0.016 0.000 0.654 253 V HN 0.455 nan 8.190 nan 0.000 0.451 254 E N 0.121 120.295 120.200 -0.042 0.000 2.208 254 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 254 E C 1.342 177.931 176.600 -0.018 0.000 0.988 254 E CA 0.870 57.239 56.400 -0.052 0.000 0.828 254 E CB -0.034 29.598 29.700 -0.114 0.000 0.763 254 E HN 0.593 nan 8.360 nan 0.000 0.478 255 N N 0.344 119.045 118.700 0.002 0.000 2.204 255 N HA 0.024 4.764 4.740 -0.000 0.000 0.219 255 N C -0.145 175.398 175.510 0.055 0.000 1.151 255 N CA 0.367 53.453 53.050 0.061 0.000 0.867 255 N CB 1.338 39.931 38.487 0.175 0.000 1.043 255 N HN 0.107 nan 8.380 nan 0.000 0.516 256 T N -2.700 111.880 114.554 0.044 0.000 2.812 256 T HA 0.451 4.801 4.350 -0.000 0.000 0.294 256 T C 0.213 174.935 174.700 0.036 0.000 1.159 256 T CA -0.766 61.350 62.100 0.027 0.000 1.008 256 T CB 2.228 71.106 68.868 0.017 0.000 1.289 256 T HN -0.103 nan 8.240 nan 0.000 0.514 257 R N 0.286 120.794 120.500 0.014 0.000 2.546 257 R HA 0.376 4.716 4.340 -0.000 0.000 0.320 257 R C 0.153 176.432 176.300 -0.036 0.000 1.021 257 R CA -0.376 55.729 56.100 0.008 0.000 1.088 257 R CB 0.626 30.926 30.300 -0.000 0.000 1.278 257 R HN 0.485 nan 8.270 nan 0.000 0.557 258 S N 0.860 116.535 115.700 -0.041 0.000 2.632 258 S HA 0.326 4.796 4.470 -0.000 0.000 0.271 258 S C 0.312 174.761 174.600 -0.252 0.000 1.260 258 S CA -0.565 57.583 58.200 -0.087 0.000 1.010 258 S CB 1.371 64.562 63.200 -0.016 0.000 0.965 258 S HN 0.173 nan 8.310 nan 0.000 0.534 259 R N 1.432 121.742 120.500 -0.317 0.000 2.340 259 R HA 0.316 4.656 4.340 -0.000 0.000 0.300 259 R C -0.684 175.533 176.300 -0.138 0.000 1.069 259 R CA -0.226 55.520 56.100 -0.590 0.000 0.984 259 R CB 0.288 30.417 30.300 -0.284 0.000 1.003 259 R HN 0.397 nan 8.270 nan 0.000 0.459 260 I N 3.566 124.182 120.570 0.077 0.000 2.354 260 I HA 0.225 4.395 4.170 -0.000 0.000 0.292 260 I C 0.414 176.625 176.117 0.157 0.000 0.989 260 I CA -0.702 60.719 61.300 0.203 0.000 1.188 260 I CB 1.161 39.340 38.000 0.300 0.000 1.342 260 I HN 0.631 nan 8.210 nan 0.000 0.457 261 C N 4.217 123.522 119.300 0.009 0.000 2.349 261 C HA 0.988 5.448 4.460 -0.000 0.000 0.361 261 C C 0.835 175.744 174.990 -0.134 0.000 1.189 261 C CA -0.259 58.662 59.018 -0.162 0.000 2.155 261 C CB 1.312 28.768 27.740 -0.472 0.000 2.336 261 C HN 1.012 nan 8.230 nan 0.000 0.540 262 G N -1.334 107.216 108.800 -0.417 0.000 2.559 262 G HA2 0.651 4.611 3.960 -0.000 0.000 0.291 262 G HA3 0.651 4.611 3.960 -0.000 0.000 0.291 262 G C -0.155 173.929 174.900 -1.360 0.000 1.424 262 G CA 0.109 44.565 45.100 -1.074 0.000 0.786 262 G HN 2.024 nan 8.290 nan 0.000 0.485 263 A N -0.980 120.530 122.820 -2.183 0.000 3.201 263 A HA -0.153 4.167 4.320 -0.000 0.000 0.260 263 A C 0.827 178.266 177.584 -0.243 0.000 1.222 263 A CA 2.109 53.424 52.037 -1.202 0.000 1.124 263 A CB -2.211 16.144 19.000 -1.075 0.000 1.155 263 A HN 1.744 nan 8.150 nan 0.000 0.924 267 T N -1.371 113.333 114.554 0.249 0.000 2.933 267 T HA 0.823 5.173 4.350 -0.000 0.000 0.305 267 T C -0.060 174.791 174.700 0.251 0.000 1.092 267 T CA 0.311 62.562 62.100 0.252 0.000 1.008 267 T CB 0.656 69.693 68.868 0.282 0.000 1.102 267 T HN 2.855 nan 8.240 nan 0.000 0.469 268 T N 0.392 115.083 114.554 0.229 0.000 0.541 268 T HA -0.190 4.160 4.350 -0.000 0.000 0.774 268 T C 0.831 175.524 174.700 -0.012 0.000 0.992 268 T CA 0.538 62.728 62.100 0.150 0.000 4.077 268 T CB -0.954 68.083 68.868 0.281 0.000 2.303 268 T HN 1.434 nan 8.240 nan 0.000 0.398 269 R N 0.645 120.972 120.500 -0.288 0.000 2.280 269 R HA 0.138 4.478 4.340 -0.000 0.000 0.207 269 R C 1.659 177.818 176.300 -0.235 0.000 1.043 269 R CA 1.441 57.360 56.100 -0.301 0.000 1.006 269 R CB -0.428 29.605 30.300 -0.444 0.000 0.885 269 R HN 0.590 nan 8.270 nan 0.000 0.467 270 F N 2.112 122.116 119.950 0.090 0.000 2.163 270 F HA 0.042 4.569 4.527 -0.000 0.000 0.297 270 F C 2.242 178.106 175.800 0.106 0.000 1.094 270 F CA 0.898 58.950 58.000 0.086 0.000 1.290 270 F CB -0.409 38.649 39.000 0.096 0.000 1.017 270 F HN 0.018 nan 8.300 nan 0.000 0.483 271 E N 0.179 120.561 120.200 0.303 0.000 2.107 271 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 271 E C 2.440 179.251 176.600 0.352 0.000 0.982 271 E CA 0.844 57.421 56.400 0.296 0.000 0.809 271 E CB -0.313 29.590 29.700 0.339 0.000 0.756 271 E HN 0.320 nan 8.360 nan 0.000 0.459 272 A N 1.912 124.885 122.820 0.255 0.000 1.908 272 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 272 A C 2.148 179.848 177.584 0.195 0.000 1.181 272 A CA 1.482 53.647 52.037 0.213 0.000 0.627 272 A CB -0.415 18.625 19.000 0.067 0.000 0.818 272 A HN 0.159 nan 8.150 nan 0.000 0.445 273 E N 0.183 120.463 120.200 0.133 0.000 2.110 273 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 273 E C 1.933 178.592 176.600 0.098 0.000 0.988 273 E CA 1.673 58.134 56.400 0.102 0.000 0.804 273 E CB -0.261 29.497 29.700 0.097 0.000 0.745 273 E HN 0.788 nan 8.360 nan 0.000 0.458 274 E N -0.868 119.390 120.200 0.097 0.000 2.106 274 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 274 E C 1.899 178.472 176.600 -0.046 0.000 0.984 274 E CA 0.974 57.371 56.400 -0.004 0.000 0.806 274 E CB -0.275 29.388 29.700 -0.061 0.000 0.750 274 E HN 0.304 nan 8.360 nan 0.000 0.458 275 W N 0.736 122.011 121.300 -0.042 0.000 2.363 275 W HA -0.081 4.579 4.660 -0.000 0.000 0.296 275 W C 2.078 178.557 176.519 -0.066 0.000 1.212 275 W CA 0.724 58.018 57.345 -0.084 0.000 1.260 275 W CB -0.080 29.319 29.460 -0.102 0.000 1.131 275 W HN 0.124 nan 8.180 nan 0.000 0.530 276 I N -0.273 120.409 120.570 0.187 0.000 2.133 276 I HA -0.302 3.868 4.170 -0.000 0.000 0.238 276 I C 2.675 178.814 176.117 0.037 0.000 1.074 276 I CA 2.009 63.366 61.300 0.094 0.000 1.342 276 I CB -1.049 36.992 38.000 0.067 0.000 1.053 276 I HN 0.006 nan 8.210 nan 0.000 0.404 277 T N -1.686 112.880 114.554 0.021 0.000 2.896 277 T HA -0.141 4.209 4.350 -0.000 0.000 0.263 277 T C 1.887 176.566 174.700 -0.034 0.000 1.050 277 T CA 0.898 62.993 62.100 -0.008 0.000 1.140 277 T CB -0.095 68.770 68.868 -0.005 0.000 0.877 277 T HN 0.220 nan 8.240 nan 0.000 0.457 278 K N 0.769 121.135 120.400 -0.057 0.000 2.168 278 K HA 0.217 4.537 4.320 -0.000 0.000 0.201 278 K C 2.552 179.088 176.600 -0.106 0.000 1.049 278 K CA 0.757 56.987 56.287 -0.095 0.000 0.974 278 K CB -0.481 31.936 32.500 -0.137 0.000 0.792 278 K HN 0.405 nan 8.250 nan 0.000 0.463 279 G N 0.807 109.541 108.800 -0.109 0.000 2.511 279 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.217 279 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.217 279 G C 0.172 175.093 174.900 0.036 0.000 1.133 279 G CA 0.407 45.475 45.100 -0.054 0.000 0.792 279 G HN 0.366 nan 8.290 nan 0.000 0.539 280 K N -0.999 119.408 120.400 0.011 0.000 3.193 280 K HA -0.182 4.138 4.320 -0.000 0.000 0.294 280 K C 0.690 177.267 176.600 -0.038 0.000 1.185 280 K CA 0.447 56.717 56.287 -0.028 0.000 0.866 280 K CB -2.461 30.004 32.500 -0.059 0.000 1.227 280 K HN 0.532 nan 8.250 nan 0.000 0.467 281 V N -1.712 118.246 119.914 0.072 0.000 2.999 281 V HA -0.020 4.100 4.120 -0.000 0.000 0.307 281 V C 1.402 177.511 176.094 0.024 0.000 1.084 281 V CA 0.217 62.582 62.300 0.108 0.000 1.155 281 V CB 0.895 32.830 31.823 0.188 0.000 0.975 281 V HN 0.206 nan 8.190 nan 0.000 0.490 282 H N 2.500 121.599 119.070 0.049 0.000 2.525 282 H HA 0.513 5.069 4.556 -0.000 0.000 0.275 282 H C 0.350 175.701 175.328 0.037 0.000 0.984 282 H CA 0.976 57.048 56.048 0.039 0.000 1.264 282 H CB 0.257 30.041 29.762 0.036 0.000 1.432 282 H HN 0.615 nan 8.280 nan 0.000 0.549 283 L N 0.487 121.790 121.223 0.133 0.000 2.482 283 L HA 0.382 4.722 4.340 -0.000 0.000 0.263 283 L C -1.734 175.098 176.870 -0.063 0.000 0.957 283 L CA -0.768 54.104 54.840 0.053 0.000 0.836 283 L CB 1.885 43.976 42.059 0.053 0.000 1.324 283 L HN -0.007 nan 8.230 nan 0.000 0.406 284 L N 3.994 125.180 121.223 -0.061 0.000 2.325 284 L HA 0.487 4.827 4.340 -0.000 0.000 0.278 284 L C 0.022 176.807 176.870 -0.141 0.000 1.023 284 L CA -0.319 54.427 54.840 -0.156 0.000 0.811 284 L CB 1.813 43.808 42.059 -0.107 0.000 1.249 284 L HN 0.679 nan 8.230 nan 0.000 0.431 285 Q N 0.776 120.452 119.800 -0.207 0.000 2.165 285 Q HA 0.198 4.538 4.340 -0.000 0.000 0.245 285 Q C -0.273 175.659 176.000 -0.113 0.000 0.841 285 Q CA -0.309 55.423 55.803 -0.118 0.000 1.078 285 Q CB 1.038 29.720 28.738 -0.093 0.000 1.169 285 Q HN 0.644 nan 8.270 nan 0.000 0.475 286 S N 2.110 117.717 115.700 -0.154 0.000 2.593 286 S HA -0.070 4.400 4.470 -0.000 0.000 0.300 286 S C -0.014 174.484 174.600 -0.169 0.000 1.267 286 S CA 0.357 58.483 58.200 -0.124 0.000 1.065 286 S CB 0.372 63.507 63.200 -0.107 0.000 0.807 286 S HN 0.248 nan 8.310 nan 0.000 0.499 287 D N 0.728 121.079 120.400 -0.082 0.000 2.256 287 D HA 0.160 4.800 4.640 -0.000 0.000 0.250 287 D C 0.716 176.965 176.300 -0.086 0.000 1.093 287 D CA -0.411 53.549 54.000 -0.066 0.000 0.882 287 D CB 0.516 41.371 40.800 0.092 0.000 1.185 287 D HN 0.523 nan 8.370 nan 0.000 0.437 288 Y N 2.366 122.654 120.300 -0.020 0.000 2.114 288 Y HA -0.286 4.264 4.550 -0.000 0.000 0.282 288 Y C 1.877 177.801 175.900 0.041 0.000 1.165 288 Y CA 1.825 59.918 58.100 -0.011 0.000 1.148 288 Y CB -0.435 38.004 38.460 -0.035 0.000 0.972 288 Y HN 0.490 nan 8.280 nan 0.000 0.504 289 N N -0.561 118.259 118.700 0.200 0.000 2.313 289 N HA 0.123 4.863 4.740 -0.000 0.000 0.207 289 N C 0.814 176.360 175.510 0.060 0.000 1.141 289 N CA 0.095 53.222 53.050 0.127 0.000 0.830 289 N CB 0.111 38.645 38.487 0.078 0.000 1.008 289 N HN 0.270 nan 8.380 nan 0.000 0.481 290 R N -0.748 119.788 120.500 0.060 0.000 2.493 290 R HA 0.164 4.504 4.340 -0.000 0.000 0.177 290 R C 1.406 177.883 176.300 0.294 0.000 0.861 290 R CA 0.733 56.865 56.100 0.054 0.000 1.083 290 R CB -0.414 29.770 30.300 -0.193 0.000 1.328 290 R HN 0.405 nan 8.270 nan 0.000 0.615 291 C N -0.227 119.189 119.300 0.193 0.000 2.522 291 C HA 0.424 4.884 4.460 -0.000 0.000 0.271 291 C C 1.386 176.550 174.990 0.290 0.000 1.425 291 C CA 0.372 59.519 59.018 0.215 0.000 1.751 291 C CB -0.445 27.360 27.740 0.109 0.000 1.775 291 C HN 0.697 nan 8.230 nan 0.000 0.557 292 G N -0.890 108.114 108.800 0.340 0.000 2.200 292 G HA2 0.446 4.405 3.960 -0.000 0.000 0.145 292 G HA3 0.446 4.405 3.960 -0.000 0.000 0.145 292 G C 0.724 175.958 174.900 0.558 0.000 1.021 292 G CA 0.299 45.720 45.100 0.535 0.000 0.720 292 G HN 2.187 nan 8.290 nan 0.000 0.494 293 G N -0.642 108.369 108.800 0.351 0.000 2.693 293 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.226 293 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.226 293 G C 0.997 176.043 174.900 0.243 0.000 1.354 293 G CA 0.037 45.329 45.100 0.320 0.000 0.873 293 G HN 1.068 nan 8.290 nan 0.000 0.562 294 L N 0.033 121.377 121.223 0.201 0.000 2.131 294 L HA -0.058 4.281 4.340 -0.000 0.000 0.210 294 L C 3.303 180.216 176.870 0.072 0.000 1.092 294 L CA 2.219 57.086 54.840 0.046 0.000 0.759 294 L CB -0.811 41.010 42.059 -0.396 0.000 0.903 294 L HN 0.759 nan 8.230 nan 0.000 0.435 295 T N -1.063 113.622 114.554 0.219 0.000 2.708 295 T HA -0.225 4.125 4.350 -0.000 0.000 0.266 295 T C 1.804 176.413 174.700 -0.152 0.000 1.037 295 T CA 1.593 63.744 62.100 0.086 0.000 1.146 295 T CB -0.089 68.805 68.868 0.043 0.000 0.865 295 T HN 0.221 nan 8.240 nan 0.000 0.435 296 E N 0.793 120.916 120.200 -0.128 0.000 2.152 296 E HA 0.061 4.411 4.350 -0.000 0.000 0.192 296 E C 1.999 178.547 176.600 -0.086 0.000 0.983 296 E CA 0.620 56.902 56.400 -0.197 0.000 0.818 296 E CB -0.463 29.255 29.700 0.030 0.000 0.758 296 E HN 0.417 nan 8.360 nan 0.000 0.467 297 L N 0.076 121.296 121.223 -0.005 0.000 2.131 297 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 297 L C 2.698 179.621 176.870 0.088 0.000 1.092 297 L CA 1.162 56.008 54.840 0.011 0.000 0.759 297 L CB -0.284 41.755 42.059 -0.034 0.000 0.903 297 L HN 0.140 nan 8.230 nan 0.000 0.435 298 R N 0.176 120.710 120.500 0.057 0.000 2.075 298 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 298 R C 2.441 178.729 176.300 -0.020 0.000 1.126 298 R CA 1.158 57.280 56.100 0.037 0.000 0.963 298 R CB -0.015 30.295 30.300 0.017 0.000 0.858 298 R HN 0.246 nan 8.270 nan 0.000 0.435 299 R N 0.148 120.596 120.500 -0.087 0.000 2.081 299 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 299 R C 2.350 178.598 176.300 -0.086 0.000 1.131 299 R CA 1.591 57.620 56.100 -0.118 0.000 0.960 299 R CB -0.301 29.866 30.300 -0.222 0.000 0.856 299 R HN 0.297 nan 8.270 nan 0.000 0.436 300 I N 0.117 120.641 120.570 -0.077 0.000 2.226 300 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 300 I C 1.989 178.105 176.117 -0.002 0.000 1.100 300 I CA 1.414 62.686 61.300 -0.047 0.000 1.374 300 I CB -0.349 37.624 38.000 -0.045 0.000 1.057 300 I HN 0.187 nan 8.210 nan 0.000 0.413 301 T N -0.022 114.552 114.554 0.034 0.000 2.857 301 T HA -0.059 4.291 4.350 -0.000 0.000 0.266 301 T C 0.892 175.608 174.700 0.026 0.000 1.048 301 T CA 0.652 62.789 62.100 0.061 0.000 1.139 301 T CB -0.222 68.717 68.868 0.120 0.000 0.874 301 T HN 0.370 nan 8.240 nan 0.000 0.455 305 T N 1.237 115.807 114.554 0.026 0.000 2.699 305 T HA -0.057 4.293 4.350 -0.000 0.000 0.268 305 T C 2.062 176.772 174.700 0.016 0.000 1.036 305 T CA 2.421 64.534 62.100 0.023 0.000 1.147 305 T CB -0.445 68.432 68.868 0.015 0.000 0.862 305 T HN 0.959 nan 8.240 nan 0.000 0.446 306 A N 1.801 124.628 122.820 0.011 0.000 2.019 306 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 306 A C 1.958 179.548 177.584 0.009 0.000 1.164 306 A CA 1.096 53.138 52.037 0.008 0.000 0.644 306 A CB -0.272 18.732 19.000 0.006 0.000 0.805 306 A HN 0.449 nan 8.150 nan 0.000 0.449 307 N N 0.406 119.113 118.700 0.011 0.000 2.251 307 N HA 0.012 4.752 4.740 -0.000 0.000 0.217 307 N C -0.643 174.872 175.510 0.009 0.000 1.124 307 N CA 0.025 53.080 53.050 0.008 0.000 0.843 307 N CB 0.075 38.568 38.487 0.010 0.000 1.024 307 N HN 0.390 nan 8.380 nan 0.000 0.501 308 N N 0.365 119.075 118.700 0.016 0.000 2.740 308 N HA -0.141 4.599 4.740 -0.000 0.000 0.248 308 N C -1.036 174.496 175.510 0.037 0.000 1.062 308 N CA 0.453 53.518 53.050 0.024 0.000 0.704 308 N CB -1.312 37.184 38.487 0.014 0.000 0.968 308 N HN 0.007 nan 8.380 nan 0.000 0.547 309 V N 1.009 120.950 119.914 0.044 0.000 2.487 309 V HA 0.223 4.343 4.120 -0.000 0.000 0.298 309 V C 0.555 176.699 176.094 0.083 0.000 1.028 309 V CA -0.717 61.621 62.300 0.062 0.000 0.860 309 V CB 2.296 34.146 31.823 0.046 0.000 0.991 309 V HN 0.095 nan 8.190 nan 0.000 0.427 310 Q N 2.216 122.087 119.800 0.118 0.000 2.312 310 Q HA 0.681 5.021 4.340 -0.000 0.000 0.236 310 Q C -0.794 175.288 176.000 0.136 0.000 0.965 310 Q CA -0.400 55.490 55.803 0.145 0.000 0.894 310 Q CB 2.127 30.992 28.738 0.213 0.000 1.225 310 Q HN 0.561 nan 8.270 nan 0.000 0.478 314 H N 2.161 121.179 119.070 -0.086 0.000 2.928 314 H HA 0.462 5.017 4.556 -0.000 0.000 0.338 314 H C -0.196 175.225 175.328 0.155 0.000 1.047 314 H CA 0.886 56.968 56.048 0.058 0.000 1.435 314 H CB 0.467 30.246 29.762 0.028 0.000 1.428 314 H HN 0.313 nan 8.280 nan 0.000 0.590 315 N N 5.456 123.963 118.700 -0.322 0.000 2.581 315 N HA 0.111 4.850 4.740 -0.000 0.000 0.279 315 N C -2.054 173.327 175.510 -0.214 0.000 1.124 315 N CA -0.677 52.284 53.050 -0.150 0.000 0.833 315 N CB 0.435 38.965 38.487 0.071 0.000 1.338 315 N HN 0.713 nan 8.380 nan 0.000 0.533 316 W N 6.457 127.493 121.300 -0.440 0.000 1.504 316 W HA 0.341 5.001 4.660 0.000 0.000 0.313 316 W C -1.144 175.281 176.519 -0.157 0.000 0.936 316 W CA -0.285 56.895 57.345 -0.275 0.000 1.471 316 W CB 0.415 29.745 29.460 -0.216 0.000 1.627 316 W HN 0.371 nan 8.180 nan 0.000 0.408 317 K N 0.195 120.405 120.400 -0.317 0.000 2.366 317 K HA 0.422 4.742 4.320 -0.000 0.000 0.312 317 K C 0.825 177.223 176.600 -0.337 0.000 0.967 317 K CA 0.548 56.695 56.287 -0.234 0.000 0.868 317 K CB 0.201 32.630 32.500 -0.117 0.000 3.506 317 K HN 0.126 nan 8.250 nan 0.000 1.211 318 T N -2.773 111.632 114.554 -0.249 0.000 2.819 318 T HA 0.422 4.772 4.350 -0.000 0.000 0.271 318 T C 1.370 175.904 174.700 -0.277 0.000 0.986 318 T CA 0.056 61.999 62.100 -0.263 0.000 0.989 318 T CB 0.869 69.638 68.868 -0.165 0.000 1.396 318 T HN 0.394 nan 8.240 nan 0.000 0.597 319 G N -0.372 108.282 108.800 -0.244 0.000 2.509 319 G HA2 0.012 3.972 3.960 -0.000 0.000 0.218 319 G HA3 0.012 3.972 3.960 -0.000 0.000 0.218 319 G C 1.375 176.177 174.900 -0.163 0.000 1.124 319 G CA 0.446 45.415 45.100 -0.220 0.000 0.776 319 G HN 0.715 nan 8.290 nan 0.000 0.547 320 I N 0.675 121.164 120.570 -0.136 0.000 2.202 320 I HA -0.141 4.029 4.170 -0.000 0.000 0.242 320 I C 2.869 178.904 176.117 -0.136 0.000 1.091 320 I CA 1.392 62.632 61.300 -0.100 0.000 1.368 320 I CB -0.468 37.491 38.000 -0.068 0.000 1.058 320 I HN 0.057 nan 8.210 nan 0.000 0.410 321 T N -0.193 114.253 114.554 -0.179 0.000 2.857 321 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 321 T C 2.117 176.607 174.700 -0.349 0.000 1.048 321 T CA 1.309 63.252 62.100 -0.262 0.000 1.139 321 T CB -0.059 68.683 68.868 -0.210 0.000 0.874 321 T HN 0.221 nan 8.240 nan 0.000 0.455 322 S N 1.294 116.812 115.700 -0.302 0.000 2.382 322 S HA -0.048 4.422 4.470 -0.000 0.000 0.228 322 S C 2.497 177.069 174.600 -0.048 0.000 1.027 322 S CA 0.954 58.989 58.200 -0.276 0.000 0.991 322 S CB -0.407 62.496 63.200 -0.494 0.000 0.823 322 S HN 0.593 nan 8.310 nan 0.000 0.469 323 A N 1.474 124.249 122.820 -0.074 0.000 1.873 323 A HA 0.171 4.491 4.320 -0.000 0.000 0.215 323 A C 2.362 179.992 177.584 0.075 0.000 1.186 323 A CA 1.585 53.636 52.037 0.024 0.000 0.616 323 A CB -1.094 17.911 19.000 0.009 0.000 0.823 323 A HN 0.508 nan 8.150 nan 0.000 0.442 324 A N -0.065 122.702 122.820 -0.088 0.000 1.933 324 A HA 0.139 4.459 4.320 -0.000 0.000 0.218 324 A C 2.474 179.977 177.584 -0.135 0.000 1.175 324 A CA 2.082 54.045 52.037 -0.123 0.000 0.628 324 A CB -0.969 17.888 19.000 -0.239 0.000 0.814 324 A HN 1.060 nan 8.150 nan 0.000 0.444 325 A N -0.083 122.527 122.820 -0.349 0.000 1.933 325 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 325 A C 2.111 179.726 177.584 0.052 0.000 1.175 325 A CA 1.556 53.514 52.037 -0.132 0.000 0.628 325 A CB -0.564 18.480 19.000 0.074 0.000 0.814 325 A HN 0.514 nan 8.150 nan 0.000 0.444 326 I N -1.435 119.172 120.570 0.063 0.000 2.252 326 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 326 I C 2.432 178.539 176.117 -0.016 0.000 1.102 326 I CA 1.142 62.388 61.300 -0.089 0.000 1.385 326 I CB -0.533 37.407 38.000 -0.100 0.000 1.064 326 I HN 0.424 nan 8.210 nan 0.000 0.414 327 H N -0.622 118.491 119.070 0.071 0.000 2.389 327 H HA -0.219 4.337 4.556 -0.000 0.000 0.299 327 H C 2.108 177.497 175.328 0.101 0.000 1.081 327 H CA 2.020 58.154 56.048 0.144 0.000 1.345 327 H CB -0.224 29.612 29.762 0.123 0.000 1.393 327 H HN 0.384 nan 8.280 nan 0.000 0.520 328 Y N 2.163 122.518 120.300 0.092 0.000 2.114 328 Y HA -0.296 4.254 4.550 -0.000 0.000 0.284 328 Y C 2.798 178.661 175.900 -0.062 0.000 1.143 328 Y CA 2.056 60.191 58.100 0.058 0.000 1.135 328 Y CB -0.259 38.334 38.460 0.222 0.000 0.980 328 Y HN 0.035 nan 8.280 nan 0.000 0.499 329 Q N -0.227 119.381 119.800 -0.320 0.000 2.170 329 Q HA -0.162 4.178 4.340 -0.000 0.000 0.203 329 Q C 1.853 177.539 176.000 -0.523 0.000 0.976 329 Q CA 2.067 57.519 55.803 -0.584 0.000 0.858 329 Q CB -0.660 27.428 28.738 -1.083 0.000 0.907 329 Q HN 0.564 nan 8.270 nan 0.000 0.433 330 F N -0.876 118.849 119.950 -0.374 0.000 2.128 330 F HA 0.008 4.535 4.527 0.000 0.000 0.295 330 F C 2.167 177.823 175.800 -0.239 0.000 1.100 330 F CA 1.349 59.145 58.000 -0.340 0.000 1.260 330 F CB -0.476 38.210 39.000 -0.523 0.000 1.009 330 F HN 0.200 nan 8.300 nan 0.000 0.476 331 A N -1.386 121.446 122.820 0.019 0.000 2.063 331 A HA 0.194 4.514 4.320 -0.000 0.000 0.211 331 A C 1.876 179.393 177.584 -0.112 0.000 1.177 331 A CA 1.100 53.152 52.037 0.025 0.000 0.759 331 A CB -0.394 18.693 19.000 0.145 0.000 0.857 331 A HN 0.144 nan 8.150 nan 0.000 0.468 332 V N -0.638 119.084 119.914 -0.320 0.000 3.013 332 V HA 0.205 4.325 4.120 -0.000 0.000 0.238 332 V C 1.632 177.407 176.094 -0.532 0.000 1.161 332 V CA 0.261 62.306 62.300 -0.426 0.000 1.170 332 V CB -1.058 30.453 31.823 -0.521 0.000 0.917 332 V HN 0.466 nan 8.190 nan 0.000 0.478 333 G N 2.999 111.298 108.800 -0.834 0.000 2.257 333 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.235 333 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.235 333 G C 0.497 175.301 174.900 -0.159 0.000 1.225 333 G CA 0.703 45.538 45.100 -0.442 0.000 0.878 333 G HN 0.640 nan 8.290 nan 0.000 0.505 334 N N 0.396 119.085 118.700 -0.018 0.000 2.197 334 N HA 0.380 5.120 4.740 -0.000 0.000 0.228 334 N C 0.236 175.775 175.510 0.048 0.000 1.212 334 N CA 0.229 53.283 53.050 0.008 0.000 0.883 334 N CB 0.749 39.252 38.487 0.028 0.000 1.107 334 N HN 0.637 nan 8.380 nan 0.000 0.519 335 A N 0.558 123.425 122.820 0.079 0.000 2.386 335 A HA 0.737 5.057 4.320 -0.000 0.000 0.308 335 A C -1.875 175.723 177.584 0.024 0.000 1.128 335 A CA -1.457 50.643 52.037 0.106 0.000 0.789 335 A CB 1.082 20.212 19.000 0.217 0.000 1.325 335 A HN -0.022 nan 8.150 nan 0.000 0.437 336 P HA 0.013 nan 4.420 nan 0.000 0.220 336 P C -0.643 176.365 177.300 -0.487 0.000 1.148 336 P CA 1.490 64.343 63.100 -0.411 0.000 0.803 336 P CB -0.047 31.231 31.700 -0.704 0.000 0.782 337 Y N -1.699 118.704 120.300 0.173 0.000 2.669 337 Y HA 0.597 5.146 4.550 -0.000 0.000 0.335 337 Y C -0.082 176.086 175.900 0.447 0.000 1.116 337 Y CA -1.681 56.573 58.100 0.257 0.000 1.081 337 Y CB 0.917 39.451 38.460 0.122 0.000 1.297 337 Y HN -0.246 nan 8.280 nan 0.000 0.484 338 F N -1.799 118.356 119.950 0.342 0.000 2.654 338 F HA 0.573 5.100 4.527 -0.000 0.000 0.308 338 F C -0.954 174.777 175.800 -0.115 0.000 1.108 338 F CA -1.333 56.804 58.000 0.228 0.000 0.957 338 F CB 1.607 40.770 39.000 0.273 0.000 1.309 338 F HN 0.487 nan 8.300 nan 0.000 0.446 339 E N 2.099 122.097 120.200 -0.338 0.000 2.344 339 E HA 0.251 4.601 4.350 -0.000 0.000 0.270 339 E C -2.032 174.328 176.600 -0.401 0.000 1.021 339 E CA -0.226 55.669 56.400 -0.842 0.000 0.887 339 E CB 0.834 30.316 29.700 -0.364 0.000 0.997 339 E HN 0.689 nan 8.360 nan 0.000 0.429 340 Y N 3.237 123.177 120.300 -0.600 0.000 2.479 340 Y HA 0.371 4.921 4.550 -0.000 0.000 0.338 340 Y C -1.564 174.230 175.900 -0.176 0.000 1.055 340 Y CA -0.892 57.012 58.100 -0.326 0.000 1.023 340 Y CB 1.776 40.021 38.460 -0.358 0.000 1.287 340 Y HN 0.357 nan 8.280 nan 0.000 0.447 341 V N 6.769 126.406 119.914 -0.460 0.000 2.357 341 V HA 0.389 4.509 4.120 -0.000 0.000 0.284 341 V C -1.073 174.869 176.094 -0.253 0.000 1.018 341 V CA -0.195 61.933 62.300 -0.286 0.000 0.841 341 V CB 0.706 32.176 31.823 -0.587 0.000 0.991 341 V HN 0.872 nan 8.190 nan 0.000 0.437 342 H N 7.771 126.860 119.070 0.032 0.000 2.463 342 H HA 0.480 5.036 4.556 -0.000 0.000 0.332 342 H C -2.160 173.213 175.328 0.076 0.000 1.127 342 H CA -1.822 54.337 56.048 0.186 0.000 1.238 342 H CB 2.635 32.611 29.762 0.358 0.000 1.478 342 H HN 0.410 nan 8.280 nan 0.000 0.499 343 P HA -0.107 nan 4.420 nan 0.000 0.216 343 P C 0.473 177.799 177.300 0.043 0.000 1.150 343 P CA 1.393 64.408 63.100 -0.141 0.000 0.837 343 P CB 0.315 31.859 31.700 -0.260 0.000 0.786 344 E N -2.422 117.975 120.200 0.329 0.000 2.489 344 E HA 0.062 4.412 4.350 -0.000 0.000 0.193 344 E C 0.074 176.440 176.600 -0.390 0.000 1.057 344 E CA 0.222 56.603 56.400 -0.033 0.000 0.866 344 E CB -0.129 29.505 29.700 -0.110 0.000 0.916 344 E HN 0.331 nan 8.360 nan 0.000 0.500 345 F N 0.262 120.262 119.950 0.083 0.000 2.810 345 F HA 0.214 4.741 4.527 -0.000 0.000 0.353 345 F C 0.038 175.868 175.800 0.050 0.000 1.227 345 F CA -0.744 57.269 58.000 0.021 0.000 1.210 345 F CB 0.894 39.895 39.000 0.002 0.000 1.039 345 F HN 0.024 nan 8.300 nan 0.000 0.509 346 C N -2.826 116.544 119.300 0.116 0.000 3.231 346 C HA 0.578 5.038 4.460 -0.000 0.000 0.343 346 C C -1.871 173.118 174.990 0.000 0.000 1.349 346 C CA -1.006 58.069 59.018 0.095 0.000 1.209 346 C CB 1.454 29.228 27.740 0.056 0.000 1.475 346 C HN 0.113 nan 8.230 nan 0.000 0.460 347 D N 0.406 120.820 120.400 0.023 0.000 2.362 347 D HA 0.706 5.345 4.640 -0.000 0.000 0.247 347 D C 0.029 176.286 176.300 -0.071 0.000 1.050 347 D CA 0.624 54.608 54.000 -0.026 0.000 0.839 347 D CB 1.761 42.579 40.800 0.029 0.000 1.283 347 D HN 1.620 nan 8.370 nan 0.000 0.477 348 G N 1.849 110.544 108.800 -0.175 0.000 2.110 348 G HA2 0.038 3.998 3.960 -0.000 0.000 0.218 348 G HA3 0.038 3.998 3.960 -0.000 0.000 0.218 348 G C 0.418 175.062 174.900 -0.427 0.000 2.460 348 G CA -0.524 44.429 45.100 -0.244 0.000 0.838 348 G HN 0.157 nan 8.290 nan 0.000 0.534 349 E N 0.931 120.837 120.200 -0.491 0.000 2.070 349 E HA -0.136 4.214 4.350 -0.000 0.000 0.197 349 E C 2.544 178.721 176.600 -0.704 0.000 1.004 349 E CA 1.156 57.134 56.400 -0.704 0.000 0.805 349 E CB 0.031 29.241 29.700 -0.817 0.000 0.744 349 E HN 0.482 nan 8.360 nan 0.000 0.451 350 L N 0.523 121.481 121.223 -0.443 0.000 2.012 350 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 350 L C 2.329 178.989 176.870 -0.350 0.000 1.073 350 L CA 1.733 56.435 54.840 -0.229 0.000 0.748 350 L CB -0.420 41.604 42.059 -0.058 0.000 0.891 350 L HN -0.010 nan 8.230 nan 0.000 0.431 351 R N -0.184 120.075 120.500 -0.402 0.000 2.120 351 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 351 R C 2.106 178.118 176.300 -0.480 0.000 1.123 351 R CA 1.659 57.499 56.100 -0.434 0.000 0.975 351 R CB -0.218 29.782 30.300 -0.500 0.000 0.866 351 R HN 0.353 nan 8.270 nan 0.000 0.446 352 K N -1.379 118.634 120.400 -0.646 0.000 2.098 352 K HA -0.051 4.269 4.320 -0.000 0.000 0.203 352 K C 1.246 177.430 176.600 -0.693 0.000 1.051 352 K CA 1.371 57.206 56.287 -0.753 0.000 0.957 352 K CB 0.052 31.897 32.500 -1.093 0.000 0.738 352 K HN 0.254 nan 8.250 nan 0.000 0.447 353 Y N -0.377 119.580 120.300 -0.571 0.000 2.462 353 Y HA 0.113 4.663 4.550 -0.000 0.000 0.253 353 Y C 1.675 177.173 175.900 -0.670 0.000 1.095 353 Y CA -0.659 56.999 58.100 -0.736 0.000 1.283 353 Y CB -0.349 37.357 38.460 -1.256 0.000 1.138 353 Y HN -0.105 nan 8.280 nan 0.000 0.522 354 L N 0.683 121.669 121.223 -0.394 0.000 1.990 354 L HA -0.077 4.263 4.340 -0.000 0.000 0.213 354 L C 0.805 177.663 176.870 -0.019 0.000 1.072 354 L CA 1.410 56.206 54.840 -0.074 0.000 0.755 354 L CB -0.404 41.654 42.059 -0.002 0.000 0.889 354 L HN 0.039 nan 8.230 nan 0.000 0.432 355 V N -4.716 115.156 119.914 -0.069 0.000 3.046 355 V HA 0.754 4.874 4.120 -0.000 0.000 0.316 355 V C -0.247 175.821 176.094 -0.043 0.000 1.104 355 V CA -0.174 62.107 62.300 -0.032 0.000 1.006 355 V CB 1.457 33.261 31.823 -0.032 0.000 1.058 355 V HN 0.156 nan 8.190 nan 0.000 0.440 356 T N 2.300 116.845 114.554 -0.014 0.000 2.900 356 T HA 0.714 5.064 4.350 -0.000 0.000 0.303 356 T C -3.000 171.699 174.700 -0.001 0.000 1.142 356 T CA -1.231 60.862 62.100 -0.012 0.000 1.007 356 T CB 2.379 71.249 68.868 0.003 0.000 1.156 356 T HN 0.906 nan 8.240 nan 0.000 0.490 357 P HA 0.491 nan 4.420 nan 0.000 0.284 357 P C -1.140 176.148 177.300 -0.021 0.000 1.292 357 P CA -0.445 62.651 63.100 -0.006 0.000 0.800 357 P CB 0.874 32.578 31.700 0.005 0.000 1.188 358 E N -0.313 119.874 120.200 -0.020 0.000 2.175 358 E HA 0.515 4.865 4.350 -0.000 0.000 0.278 358 E C -0.672 175.932 176.600 0.007 0.000 0.969 358 E CA -0.876 55.506 56.400 -0.030 0.000 0.796 358 E CB 0.783 30.452 29.700 -0.052 0.000 1.104 358 E HN 0.493 nan 8.360 nan 0.000 0.395 359 A N 4.491 127.301 122.820 -0.017 0.000 2.477 359 A HA 0.128 4.448 4.320 -0.000 0.000 0.246 359 A C -0.164 177.535 177.584 0.191 0.000 1.078 359 A CA -0.066 51.961 52.037 -0.017 0.000 0.770 359 A CB 0.094 18.896 19.000 -0.329 0.000 1.011 359 A HN 0.740 nan 8.150 nan 0.000 0.494 360 E N 1.038 121.378 120.200 0.233 0.000 2.223 360 E HA 0.219 4.569 4.350 -0.000 0.000 0.282 360 E C -0.933 175.896 176.600 0.381 0.000 1.046 360 E CA -0.441 56.129 56.400 0.283 0.000 0.857 360 E CB 0.977 30.776 29.700 0.165 0.000 1.055 360 E HN 0.503 nan 8.360 nan 0.000 0.409 361 L N 5.214 126.636 121.223 0.331 0.000 2.283 361 L HA 0.149 4.489 4.340 -0.000 0.000 0.287 361 L C -1.031 175.800 176.870 -0.065 0.000 1.073 361 L CA -0.219 54.570 54.840 -0.086 0.000 0.822 361 L CB 0.855 42.825 42.059 -0.149 0.000 1.186 361 L HN 0.228 nan 8.230 nan 0.000 0.436 362 V N 5.128 124.970 119.914 -0.119 0.000 2.384 362 V HA 0.298 4.417 4.120 -0.000 0.000 0.287 362 V C 0.228 176.271 176.094 -0.085 0.000 1.020 362 V CA -0.519 61.747 62.300 -0.057 0.000 0.850 362 V CB 1.185 33.001 31.823 -0.013 0.000 0.987 362 V HN 0.850 nan 8.190 nan 0.000 0.436 363 D N 4.443 124.813 120.400 -0.051 0.000 2.772 363 D HA -0.180 4.460 4.640 -0.000 0.000 0.233 363 D C 1.194 177.473 176.300 -0.035 0.000 1.143 363 D CA 1.881 55.864 54.000 -0.029 0.000 0.700 363 D CB -1.072 39.727 40.800 -0.002 0.000 1.076 363 D HN 1.555 nan 8.370 nan 0.000 0.430 364 G N -2.028 106.708 108.800 -0.107 0.000 2.153 364 G HA2 0.036 3.996 3.960 -0.000 0.000 0.252 364 G HA3 0.036 3.996 3.960 -0.000 0.000 0.252 364 G C 0.573 175.322 174.900 -0.253 0.000 0.994 364 G CA 0.509 45.515 45.100 -0.157 0.000 0.698 364 G HN 1.330 nan 8.290 nan 0.000 0.521 365 G N -1.452 107.099 108.800 -0.415 0.000 2.672 365 G HA2 0.724 4.684 3.960 -0.000 0.000 0.292 365 G HA3 0.724 4.684 3.960 -0.000 0.000 0.292 365 G C -1.080 173.456 174.900 -0.607 0.000 1.375 365 G CA -1.039 43.656 45.100 -0.675 0.000 0.890 365 G HN 0.328 nan 8.290 nan 0.000 0.476 366 F N 0.656 120.482 119.950 -0.206 0.000 2.450 366 F HA 0.738 5.265 4.527 -0.000 0.000 0.332 366 F C 0.872 176.706 175.800 0.056 0.000 1.093 366 F CA -0.717 57.247 58.000 -0.060 0.000 1.003 366 F CB 2.073 41.061 39.000 -0.019 0.000 1.151 366 F HN 0.642 nan 8.300 nan 0.000 0.474 367 A N 2.671 125.656 122.820 0.275 0.000 2.257 367 A HA 0.487 4.807 4.320 -0.000 0.000 0.289 367 A C -0.096 177.503 177.584 0.025 0.000 1.095 367 A CA -0.852 51.284 52.037 0.165 0.000 0.836 367 A CB 0.385 19.420 19.000 0.059 0.000 1.111 367 A HN 0.732 nan 8.150 nan 0.000 0.497 368 K N 0.924 121.126 120.400 -0.331 0.000 2.451 368 K HA 0.204 4.524 4.320 -0.000 0.000 0.280 368 K C -2.425 173.883 176.600 -0.486 0.000 1.020 368 K CA -0.877 54.825 56.287 -0.976 0.000 1.008 368 K CB -0.176 31.826 32.500 -0.830 0.000 0.917 368 K HN 0.375 nan 8.250 nan 0.000 0.478 369 P HA -0.040 nan 4.420 nan 0.000 0.266 369 P C 0.378 177.681 177.300 0.004 0.000 1.195 369 P CA 0.148 63.144 63.100 -0.173 0.000 0.768 369 P CB 0.633 32.171 31.700 -0.270 0.000 0.838 370 T N -1.646 112.916 114.554 0.014 0.000 3.040 370 T HA 0.487 4.837 4.350 -0.000 0.000 0.266 370 T C 0.578 175.293 174.700 0.026 0.000 1.005 370 T CA -0.259 61.854 62.100 0.022 0.000 0.906 370 T CB 0.141 69.010 68.868 0.002 0.000 1.082 370 T HN 0.386 nan 8.240 nan 0.000 0.531 371 A N 2.258 125.106 122.820 0.047 0.000 2.282 371 A HA 0.797 5.117 4.320 -0.000 0.000 0.319 371 A C -2.786 174.817 177.584 0.032 0.000 1.121 371 A CA -2.056 49.999 52.037 0.031 0.000 0.836 371 A CB 0.441 19.460 19.000 0.031 0.000 1.146 371 A HN 0.169 nan 8.150 nan 0.000 0.494 372 P HA 0.361 nan 4.420 nan 0.000 0.270 372 P C 1.056 178.334 177.300 -0.037 0.000 1.223 372 P CA 1.623 64.704 63.100 -0.031 0.000 0.785 372 P CB 0.559 32.231 31.700 -0.046 0.000 0.923 373 G N 1.098 109.862 108.800 -0.060 0.000 2.596 373 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.295 373 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.295 373 G C 0.700 175.481 174.900 -0.199 0.000 1.240 373 G CA 0.277 45.321 45.100 -0.093 0.000 0.985 373 G HN 0.506 nan 8.290 nan 0.000 0.555 374 L N 2.198 123.310 121.223 -0.184 0.000 2.591 374 L HA 0.363 4.703 4.340 -0.000 0.000 0.228 374 L C 2.115 178.973 176.870 -0.020 0.000 1.133 374 L CA 0.790 55.482 54.840 -0.246 0.000 0.880 374 L CB -0.489 41.484 42.059 -0.143 0.000 1.033 374 L HN 1.886 nan 8.230 nan 0.000 0.450 375 G N 2.123 110.925 108.800 0.004 0.000 2.314 375 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.292 375 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.292 375 G C -0.033 174.880 174.900 0.022 0.000 1.059 375 G CA 0.711 45.834 45.100 0.038 0.000 0.982 375 G HN 0.509 nan 8.290 nan 0.000 0.505 376 I N -4.258 116.316 120.570 0.007 0.000 3.102 376 I HA 0.939 5.109 4.170 -0.000 0.000 0.310 376 I C -1.223 174.915 176.117 0.034 0.000 1.246 376 I CA -1.460 59.848 61.300 0.013 0.000 0.979 376 I CB 2.647 40.649 38.000 0.003 0.000 1.267 376 I HN 0.007 nan 8.210 nan 0.000 0.451 377 D N 1.952 122.382 120.400 0.049 0.000 2.655 377 D HA 0.517 5.157 4.640 -0.000 0.000 0.229 377 D C -1.235 175.116 176.300 0.086 0.000 1.229 377 D CA -0.384 53.676 54.000 0.100 0.000 0.807 377 D CB 2.802 43.657 40.800 0.092 0.000 1.514 377 D HN 0.664 nan 8.370 nan 0.000 0.444 378 L N 2.044 123.333 121.223 0.109 0.000 2.426 378 L HA 0.213 4.553 4.340 -0.000 0.000 0.271 378 L C 0.746 177.666 176.870 0.083 0.000 1.169 378 L CA -0.294 54.592 54.840 0.077 0.000 0.836 378 L CB 0.282 42.369 42.059 0.048 0.000 1.112 378 L HN 0.291 nan 8.230 nan 0.000 0.465 379 N N 2.566 121.324 118.700 0.096 0.000 2.602 379 N HA 0.070 4.810 4.740 -0.000 0.000 0.238 379 N C 0.713 176.309 175.510 0.144 0.000 1.084 379 N CA 0.024 53.140 53.050 0.111 0.000 0.952 379 N CB 0.786 39.340 38.487 0.111 0.000 1.244 379 N HN 0.558 nan 8.380 nan 0.000 0.512 380 Q N 1.796 121.653 119.800 0.095 0.000 2.096 380 Q HA -0.191 4.148 4.340 -0.000 0.000 0.204 380 Q C 0.892 176.936 176.000 0.074 0.000 0.982 380 Q CA 1.515 57.361 55.803 0.072 0.000 0.850 380 Q CB 0.082 28.848 28.738 0.046 0.000 0.901 380 Q HN 0.702 nan 8.270 nan 0.000 0.422 381 E N 0.105 120.354 120.200 0.081 0.000 2.118 381 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 381 E C 1.744 178.400 176.600 0.095 0.000 0.992 381 E CA 0.982 57.422 56.400 0.067 0.000 0.804 381 E CB -0.185 29.550 29.700 0.059 0.000 0.741 381 E HN 0.258 nan 8.360 nan 0.000 0.458 382 F N 1.386 121.337 119.950 0.001 0.000 2.113 382 F HA -0.141 4.386 4.527 -0.000 0.000 0.297 382 F C 2.011 177.837 175.800 0.043 0.000 1.103 382 F CA 1.150 59.161 58.000 0.020 0.000 1.248 382 F CB -0.257 38.772 39.000 0.047 0.000 0.999 382 F HN -0.090 nan 8.300 nan 0.000 0.475 383 L N -0.109 121.129 121.223 0.025 0.000 1.989 383 L HA -0.242 4.097 4.340 -0.000 0.000 0.211 383 L C 2.782 179.586 176.870 -0.111 0.000 1.071 383 L CA 1.441 56.242 54.840 -0.066 0.000 0.749 383 L CB -1.200 40.875 42.059 0.028 0.000 0.890 383 L HN 0.234 nan 8.230 nan 0.000 0.431 384 A N -0.132 122.654 122.820 -0.056 0.000 1.986 384 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 384 A C 2.350 179.883 177.584 -0.085 0.000 1.171 384 A CA 2.006 54.010 52.037 -0.054 0.000 0.640 384 A CB -0.721 18.264 19.000 -0.025 0.000 0.811 384 A HN 0.577 nan 8.150 nan 0.000 0.451 385 S N -1.615 114.010 115.700 -0.125 0.000 2.603 385 S HA 0.296 4.765 4.470 -0.000 0.000 0.229 385 S C 0.623 175.111 174.600 -0.186 0.000 0.972 385 S CA 0.508 58.625 58.200 -0.139 0.000 0.935 385 S CB -0.739 62.377 63.200 -0.140 0.000 0.769 385 S HN 1.216 nan 8.310 nan 0.000 0.536 386 L N 0.000 121.101 121.223 -0.204 0.000 2.949 386 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 386 L CA 0.000 54.729 54.840 -0.185 0.000 0.813 386 L CB 0.000 41.980 42.059 -0.131 0.000 0.961 386 L HN 0.000 nan 8.230 nan 0.000 0.502