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 3b6y_1_B DATA FIRST_RESID 7 DATA SEQUENCE LKEVMVLNAT ESFVYEPKEQ KKMFHATVAT ENEVFRVKVF NIDLKEKFTP DATA SEQUENCE KKIIAIANYV CRNGFLEVYP FTLVADVNAD RNMEIPKGLI RSASVTPKIN DATA SEQUENCE QLCSQTKGSF VNGVFEVHKK NVRGEFTYYE IQDNTGKMEV VVHGRLTTIN DATA SEQUENCE CEEGDKLKLT CFELAPKSGX TGELRSVIHS HIKVI 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.920 176.870 0.084 0.000 1.165 7 L CA 0.000 54.892 54.840 0.088 0.000 0.813 7 L CB 0.000 42.088 42.059 0.049 0.000 0.961 8 K N 3.562 124.011 120.400 0.082 0.000 2.358 8 K HA 0.515 4.835 4.320 -0.000 0.000 0.260 8 K C -0.846 175.745 176.600 -0.015 0.000 0.956 8 K CA -0.571 55.726 56.287 0.016 0.000 0.834 8 K CB 1.391 33.844 32.500 -0.078 0.000 1.102 8 K HN 0.597 nan 8.250 nan 0.000 0.431 9 E N 2.735 122.933 120.200 -0.003 0.000 2.194 9 E HA 0.196 4.546 4.350 -0.000 0.000 0.284 9 E C -0.632 175.963 176.600 -0.009 0.000 1.035 9 E CA -0.614 55.779 56.400 -0.012 0.000 0.836 9 E CB 1.456 31.155 29.700 -0.001 0.000 1.070 9 E HN 0.388 nan 8.360 nan 0.000 0.401 10 V N 0.584 120.481 119.914 -0.029 0.000 3.007 10 V HA 0.525 4.645 4.120 -0.000 0.000 0.311 10 V C -0.584 175.495 176.094 -0.024 0.000 1.120 10 V CA -1.156 61.138 62.300 -0.010 0.000 0.980 10 V CB 1.998 33.810 31.823 -0.017 0.000 1.033 10 V HN 0.676 nan 8.190 nan 0.000 0.429 11 M N 3.398 122.999 119.600 0.001 0.000 2.209 11 M HA 0.558 5.038 4.480 -0.000 0.000 0.355 11 M C -0.842 175.463 176.300 0.008 0.000 1.171 11 M CA -0.630 54.666 55.300 -0.007 0.000 1.069 11 M CB 1.541 34.143 32.600 0.005 0.000 1.622 11 M HN 0.749 nan 8.290 nan 0.000 0.459 12 V N 6.914 126.822 119.914 -0.010 0.000 2.479 12 V HA -0.001 4.119 4.120 -0.000 0.000 0.281 12 V C 1.107 177.233 176.094 0.054 0.000 1.031 12 V CA 0.147 62.470 62.300 0.039 0.000 1.038 12 V CB 0.444 32.285 31.823 0.029 0.000 0.981 12 V HN 0.953 nan 8.190 nan 0.000 0.478 13 L N 4.234 125.503 121.223 0.075 0.000 2.130 13 L HA 0.188 4.528 4.340 -0.000 0.000 0.200 13 L C 1.078 177.988 176.870 0.066 0.000 1.075 13 L CA 0.934 55.809 54.840 0.059 0.000 0.768 13 L CB -0.116 41.975 42.059 0.052 0.000 0.933 13 L HN 0.922 nan 8.230 nan 0.000 0.451 14 N N -0.618 118.139 118.700 0.096 0.000 3.039 14 N HA 0.608 5.348 4.740 -0.000 0.000 0.257 14 N C -1.432 174.161 175.510 0.139 0.000 1.497 14 N CA -0.552 52.554 53.050 0.094 0.000 0.861 14 N CB 2.669 41.196 38.487 0.067 0.000 1.479 14 N HN -0.052 nan 8.380 nan 0.000 0.547 15 A N 0.355 123.244 122.820 0.116 0.000 2.547 15 A HA 0.480 4.800 4.320 -0.000 0.000 0.298 15 A C -0.252 177.384 177.584 0.086 0.000 1.062 15 A CA -0.492 51.633 52.037 0.145 0.000 0.748 15 A CB 0.752 19.834 19.000 0.137 0.000 1.288 15 A HN 0.834 nan 8.150 nan 0.000 0.396 16 T N 0.073 114.698 114.554 0.118 0.000 2.788 16 T HA 0.490 4.840 4.350 -0.000 0.000 0.287 16 T C 0.231 174.930 174.700 -0.001 0.000 1.007 16 T CA -0.327 61.794 62.100 0.036 0.000 1.005 16 T CB 0.375 69.179 68.868 -0.106 0.000 1.012 16 T HN 0.605 nan 8.240 nan 0.000 0.530 17 E N 1.006 121.209 120.200 0.004 0.000 2.425 17 E HA 0.195 4.545 4.350 -0.000 0.000 0.258 17 E C 0.541 177.215 176.600 0.124 0.000 1.151 17 E CA 0.019 56.435 56.400 0.027 0.000 0.958 17 E CB 0.693 30.455 29.700 0.105 0.000 0.968 17 E HN 0.820 nan 8.360 nan 0.000 0.451 18 S N 0.648 116.408 115.700 0.101 0.000 2.646 18 S HA 0.675 5.145 4.470 -0.000 0.000 0.276 18 S C -0.431 174.330 174.600 0.269 0.000 1.222 18 S CA -0.667 57.609 58.200 0.127 0.000 1.014 18 S CB 0.350 63.565 63.200 0.025 0.000 0.991 18 S HN 0.421 nan 8.310 nan 0.000 0.533 19 F N -1.235 118.774 119.950 0.097 0.000 2.693 19 F HA 0.657 5.184 4.527 -0.000 0.000 0.309 19 F C -1.416 174.473 175.800 0.149 0.000 1.129 19 F CA -1.556 56.522 58.000 0.130 0.000 0.948 19 F CB 0.726 39.845 39.000 0.199 0.000 1.315 19 F HN 0.382 nan 8.300 nan 0.000 0.447 20 V N 2.897 122.954 119.914 0.239 0.000 2.455 20 V HA 0.053 4.173 4.120 -0.000 0.000 0.273 20 V C 0.146 176.386 176.094 0.243 0.000 1.045 20 V CA 0.106 62.479 62.300 0.121 0.000 0.976 20 V CB 0.261 32.124 31.823 0.068 0.000 0.993 20 V HN 0.929 nan 8.190 nan 0.000 0.475 21 Y N 2.069 122.420 120.300 0.085 0.000 2.535 21 Y HA 0.498 5.048 4.550 -0.000 0.000 0.264 21 Y C 0.838 176.807 175.900 0.114 0.000 1.087 21 Y CA -0.257 57.940 58.100 0.161 0.000 1.285 21 Y CB 0.561 39.125 38.460 0.173 0.000 1.200 21 Y HN 0.442 nan 8.280 nan 0.000 0.514 22 E N 3.274 123.146 120.200 -0.547 0.000 2.141 22 E HA 0.268 4.618 4.350 -0.000 0.000 0.259 22 E C -2.228 174.246 176.600 -0.210 0.000 0.883 22 E CA -2.598 53.593 56.400 -0.348 0.000 0.744 22 E CB 1.822 31.239 29.700 -0.472 0.000 1.150 22 E HN 0.116 nan 8.360 nan 0.000 0.420 23 P HA 0.001 nan 4.420 nan 0.000 0.224 23 P C 0.885 178.151 177.300 -0.056 0.000 1.157 23 P CA 0.624 63.689 63.100 -0.058 0.000 0.799 23 P CB 0.629 32.316 31.700 -0.021 0.000 0.809 24 K N 0.105 120.471 120.400 -0.057 0.000 2.097 24 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 24 K C 1.625 178.196 176.600 -0.049 0.000 1.049 24 K CA 1.370 57.631 56.287 -0.044 0.000 0.933 24 K CB -0.102 32.377 32.500 -0.036 0.000 0.717 24 K HN 0.146 nan 8.250 nan 0.000 0.442 25 E N -0.232 119.925 120.200 -0.072 0.000 2.498 25 E HA 0.047 4.397 4.350 -0.000 0.000 0.203 25 E C -0.677 175.878 176.600 -0.076 0.000 1.013 25 E CA -0.076 56.284 56.400 -0.067 0.000 0.927 25 E CB 0.749 30.407 29.700 -0.070 0.000 1.012 25 E HN 0.045 nan 8.360 nan 0.000 0.482 26 Q N 0.092 119.837 119.800 -0.091 0.000 2.463 26 Q HA -0.210 4.130 4.340 -0.000 0.000 0.299 26 Q C -0.933 174.997 176.000 -0.116 0.000 1.353 26 Q CA 0.794 56.546 55.803 -0.084 0.000 0.828 26 Q CB -1.882 26.831 28.738 -0.042 0.000 1.157 26 Q HN 0.253 nan 8.270 nan 0.000 0.436 27 K N 0.944 121.205 120.400 -0.232 0.000 2.339 27 K HA 0.277 4.597 4.320 -0.000 0.000 0.286 27 K C 0.445 176.875 176.600 -0.283 0.000 1.050 27 K CA 0.076 56.179 56.287 -0.306 0.000 0.956 27 K CB 0.990 33.153 32.500 -0.562 0.000 0.990 27 K HN -0.021 nan 8.250 nan 0.000 0.475 28 K N 3.521 123.928 120.400 0.012 0.000 2.267 28 K HA 0.532 4.852 4.320 -0.000 0.000 0.246 28 K C -0.395 176.255 176.600 0.084 0.000 0.954 28 K CA -0.727 55.590 56.287 0.050 0.000 0.824 28 K CB 1.942 34.443 32.500 0.001 0.000 1.167 28 K HN 0.679 nan 8.250 nan 0.000 0.431 29 M N 0.559 119.999 119.600 -0.268 0.000 2.644 29 M HA 0.630 5.110 4.480 -0.000 0.000 0.273 29 M C -1.669 174.173 176.300 -0.764 0.000 1.253 29 M CA -0.929 53.959 55.300 -0.687 0.000 0.852 29 M CB 2.073 33.970 32.600 -1.173 0.000 1.708 29 M HN 0.479 nan 8.290 nan 0.000 0.471 30 F N -1.756 117.708 119.950 -0.809 0.000 2.643 30 F HA 0.733 5.260 4.527 -0.000 0.000 0.314 30 F C -1.384 174.049 175.800 -0.611 0.000 1.096 30 F CA -0.862 56.801 58.000 -0.561 0.000 0.953 30 F CB 1.194 39.999 39.000 -0.324 0.000 1.345 30 F HN 0.625 nan 8.300 nan 0.000 0.468 31 H N 0.861 119.857 119.070 -0.124 0.000 2.502 31 H HA 0.857 5.413 4.556 -0.000 0.000 0.338 31 H C -0.698 174.622 175.328 -0.014 0.000 1.155 31 H CA -0.277 55.665 56.048 -0.177 0.000 1.237 31 H CB 1.841 31.590 29.762 -0.022 0.000 1.534 31 H HN 1.008 nan 8.280 nan 0.000 0.523 32 A N 1.145 124.009 122.820 0.073 0.000 2.593 32 A HA 0.592 4.912 4.320 -0.000 0.000 0.290 32 A C -0.861 176.819 177.584 0.160 0.000 1.126 32 A CA -0.650 51.480 52.037 0.155 0.000 0.695 32 A CB 1.733 20.853 19.000 0.200 0.000 1.290 32 A HN 0.574 nan 8.150 nan 0.000 0.414 33 T N 0.775 115.432 114.554 0.172 0.000 2.848 33 T HA 0.643 4.993 4.350 -0.000 0.000 0.285 33 T C -0.545 174.248 174.700 0.155 0.000 0.995 33 T CA -0.145 62.041 62.100 0.142 0.000 0.970 33 T CB 1.120 70.046 68.868 0.097 0.000 0.976 33 T HN 1.787 nan 8.240 nan 0.000 0.441 34 V N -0.062 119.950 119.914 0.162 0.000 3.040 34 V HA 1.076 5.196 4.120 -0.000 0.000 0.312 34 V C -1.098 175.091 176.094 0.158 0.000 1.115 34 V CA -1.251 61.139 62.300 0.149 0.000 0.998 34 V CB 1.675 33.586 31.823 0.148 0.000 1.042 34 V HN 1.142 nan 8.190 nan 0.000 0.433 35 A N 1.726 124.619 122.820 0.121 0.000 2.486 35 A HA 0.923 5.243 4.320 -0.000 0.000 0.300 35 A C -0.083 177.569 177.584 0.113 0.000 1.048 35 A CA -0.050 52.059 52.037 0.119 0.000 0.696 35 A CB 1.700 20.731 19.000 0.051 0.000 1.278 35 A HN 1.879 nan 8.150 nan 0.000 0.405 36 T N -0.778 113.864 114.554 0.147 0.000 2.849 36 T HA 0.449 4.799 4.350 -0.000 0.000 0.276 36 T C 0.739 175.473 174.700 0.056 0.000 0.971 36 T CA 0.139 62.301 62.100 0.105 0.000 0.949 36 T CB 0.521 69.480 68.868 0.151 0.000 1.093 36 T HN 0.499 nan 8.240 nan 0.000 0.545 37 E N 0.489 120.714 120.200 0.041 0.000 2.171 37 E HA -0.112 4.238 4.350 -0.000 0.000 0.197 37 E C 1.761 178.368 176.600 0.012 0.000 0.997 37 E CA 1.453 57.866 56.400 0.023 0.000 0.810 37 E CB -0.140 29.572 29.700 0.020 0.000 0.738 37 E HN 0.550 nan 8.360 nan 0.000 0.467 38 N N -0.350 118.360 118.700 0.017 0.000 2.294 38 N HA 0.042 4.782 4.740 -0.000 0.000 0.186 38 N C -0.130 175.348 175.510 -0.053 0.000 1.107 38 N CA 0.181 53.227 53.050 -0.007 0.000 0.884 38 N CB 1.025 39.515 38.487 0.006 0.000 1.030 38 N HN 0.143 nan 8.380 nan 0.000 0.482 39 E N 0.541 120.697 120.200 -0.074 0.000 2.352 39 E HA 0.299 4.648 4.350 -0.000 0.000 0.280 39 E C -1.547 174.893 176.600 -0.268 0.000 0.930 39 E CA -0.431 55.825 56.400 -0.240 0.000 0.765 39 E CB 2.491 31.937 29.700 -0.424 0.000 1.219 39 E HN -0.297 nan 8.360 nan 0.000 0.434 40 V N 4.119 123.846 119.914 -0.312 0.000 2.439 40 V HA 0.468 4.588 4.120 -0.000 0.000 0.282 40 V C -0.649 175.238 176.094 -0.346 0.000 1.039 40 V CA -0.245 61.935 62.300 -0.200 0.000 0.913 40 V CB 0.575 32.332 31.823 -0.111 0.000 0.983 40 V HN 0.490 nan 8.190 nan 0.000 0.460 41 F N 3.124 123.052 119.950 -0.038 0.000 2.532 41 F HA 0.627 5.154 4.527 -0.000 0.000 0.321 41 F C 0.534 176.308 175.800 -0.043 0.000 1.089 41 F CA -0.821 57.144 58.000 -0.058 0.000 0.926 41 F CB 1.838 40.797 39.000 -0.069 0.000 1.168 41 F HN 0.288 nan 8.300 nan 0.000 0.459 42 R N 1.830 122.388 120.500 0.097 0.000 2.297 42 R HA 0.695 5.035 4.340 -0.000 0.000 0.308 42 R C -1.336 175.095 176.300 0.217 0.000 1.029 42 R CA -0.777 55.373 56.100 0.083 0.000 0.929 42 R CB 1.582 31.788 30.300 -0.157 0.000 1.046 42 R HN 0.367 nan 8.270 nan 0.000 0.461 43 V N 3.309 123.348 119.914 0.209 0.000 2.495 43 V HA 0.302 4.422 4.120 -0.000 0.000 0.298 43 V C -0.264 175.745 176.094 -0.143 0.000 1.031 43 V CA -0.945 61.385 62.300 0.049 0.000 0.871 43 V CB 1.840 33.648 31.823 -0.025 0.000 0.988 43 V HN 0.663 nan 8.190 nan 0.000 0.432 44 K N 3.363 123.544 120.400 -0.365 0.000 2.240 44 K HA 0.662 4.982 4.320 -0.000 0.000 0.271 44 K C -1.136 174.713 176.600 -1.251 0.000 1.018 44 K CA -0.518 55.199 56.287 -0.951 0.000 0.874 44 K CB 2.018 33.861 32.500 -1.096 0.000 1.098 44 K HN 0.472 nan 8.250 nan 0.000 0.458 45 V N 4.877 123.844 119.914 -1.579 0.000 2.357 45 V HA 0.245 4.364 4.120 -0.000 0.000 0.284 45 V C -0.207 175.030 176.094 -1.428 0.000 1.018 45 V CA -0.486 60.911 62.300 -1.504 0.000 0.841 45 V CB 0.553 31.191 31.823 -1.975 0.000 0.991 45 V HN 0.728 nan 8.190 nan 0.000 0.437 46 F N 2.483 121.940 119.950 -0.821 0.000 2.639 46 F HA 0.350 4.876 4.527 -0.000 0.000 0.300 46 F C 0.999 176.602 175.800 -0.327 0.000 1.109 46 F CA -0.115 57.519 58.000 -0.609 0.000 1.335 46 F CB 0.374 38.938 39.000 -0.725 0.000 1.014 46 F HN 0.488 nan 8.300 nan 0.000 0.537 47 N N 1.034 119.615 118.700 -0.198 0.000 2.576 47 N HA 0.147 4.887 4.740 -0.000 0.000 0.269 47 N C 0.540 176.055 175.510 0.008 0.000 1.058 47 N CA -0.218 52.799 53.050 -0.054 0.000 0.860 47 N CB 0.739 39.205 38.487 -0.036 0.000 1.249 47 N HN 0.103 nan 8.380 nan 0.000 0.525 48 I N 1.875 122.475 120.570 0.050 0.000 2.567 48 I HA -0.113 4.056 4.170 -0.000 0.000 0.257 48 I C 0.809 176.984 176.117 0.097 0.000 1.184 48 I CA 1.187 62.555 61.300 0.113 0.000 1.451 48 I CB 0.133 38.167 38.000 0.055 0.000 1.089 48 I HN 0.494 nan 8.210 nan 0.000 0.441 49 D N 0.037 120.482 120.400 0.076 0.000 2.371 49 D HA -0.011 4.629 4.640 -0.000 0.000 0.234 49 D C 1.783 178.143 176.300 0.100 0.000 1.049 49 D CA 0.647 54.685 54.000 0.064 0.000 0.907 49 D CB 0.081 40.910 40.800 0.048 0.000 0.891 49 D HN 0.401 nan 8.370 nan 0.000 0.531 50 L N -0.034 121.298 121.223 0.181 0.000 2.607 50 L HA 0.053 4.393 4.340 -0.000 0.000 0.228 50 L C 2.158 179.215 176.870 0.312 0.000 1.123 50 L CA -0.131 54.886 54.840 0.294 0.000 0.890 50 L CB 0.146 42.442 42.059 0.395 0.000 1.103 50 L HN -0.259 nan 8.230 nan 0.000 0.468 51 K N 1.161 121.599 120.400 0.062 0.000 2.059 51 K HA -0.275 4.045 4.320 -0.000 0.000 0.212 51 K C 1.892 178.453 176.600 -0.065 0.000 1.050 51 K CA 1.936 58.067 56.287 -0.260 0.000 0.927 51 K CB -0.242 32.053 32.500 -0.342 0.000 0.714 51 K HN 0.483 nan 8.250 nan 0.000 0.447 52 E N 0.594 120.791 120.200 -0.006 0.000 2.085 52 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 52 E C 1.585 178.201 176.600 0.027 0.000 0.994 52 E CA 1.191 57.593 56.400 0.003 0.000 0.801 52 E CB 0.097 29.798 29.700 0.001 0.000 0.743 52 E HN 0.046 nan 8.360 nan 0.000 0.453 53 K N 0.056 120.498 120.400 0.070 0.000 2.097 53 K HA -0.102 4.217 4.320 -0.000 0.000 0.206 53 K C 1.051 177.603 176.600 -0.080 0.000 1.049 53 K CA 0.754 57.038 56.287 -0.006 0.000 0.933 53 K CB -0.301 32.195 32.500 -0.008 0.000 0.717 53 K HN 0.201 nan 8.250 nan 0.000 0.442 54 F N 1.895 121.869 119.950 0.040 0.000 2.954 54 F HA 0.088 4.615 4.527 -0.000 0.000 0.300 54 F C 0.291 176.093 175.800 0.003 0.000 1.206 54 F CA 0.019 58.059 58.000 0.067 0.000 1.345 54 F CB -0.212 38.932 39.000 0.241 0.000 1.206 54 F HN -0.316 nan 8.300 nan 0.000 0.537 55 T N 2.121 116.710 114.554 0.059 0.000 2.806 55 T HA 0.220 4.570 4.350 -0.000 0.000 0.290 55 T C -2.329 172.384 174.700 0.021 0.000 0.966 55 T CA -1.545 60.570 62.100 0.025 0.000 1.060 55 T CB 0.963 69.829 68.868 -0.005 0.000 0.927 55 T HN -0.100 nan 8.240 nan 0.000 0.485 56 P HA 0.019 nan 4.420 nan 0.000 0.261 56 P C 0.511 177.815 177.300 0.007 0.000 1.173 56 P CA 0.437 63.553 63.100 0.027 0.000 0.760 56 P CB 0.255 31.970 31.700 0.025 0.000 0.783 57 K N -0.797 119.605 120.400 0.004 0.000 3.604 57 K HA -0.171 4.149 4.320 -0.000 0.000 0.271 57 K C 0.154 176.742 176.600 -0.019 0.000 1.180 57 K CA 0.997 57.280 56.287 -0.006 0.000 1.017 57 K CB -0.895 31.602 32.500 -0.005 0.000 1.292 57 K HN 0.466 nan 8.250 nan 0.000 0.501 58 K N 1.082 121.463 120.400 -0.032 0.000 2.295 58 K HA 0.300 4.620 4.320 -0.000 0.000 0.270 58 K C 0.062 176.619 176.600 -0.072 0.000 1.011 58 K CA 0.073 56.328 56.287 -0.054 0.000 0.953 58 K CB 0.566 33.021 32.500 -0.074 0.000 0.956 58 K HN 0.083 nan 8.250 nan 0.000 0.477 59 I N 5.159 125.687 120.570 -0.069 0.000 2.339 59 I HA 0.342 4.512 4.170 -0.000 0.000 0.290 59 I C 0.015 176.077 176.117 -0.092 0.000 0.994 59 I CA -0.643 60.615 61.300 -0.070 0.000 1.191 59 I CB 0.812 38.787 38.000 -0.041 0.000 1.343 59 I HN 0.473 nan 8.210 nan 0.000 0.458 60 I N 2.818 123.317 120.570 -0.119 0.000 2.934 60 I HA 0.954 5.123 4.170 -0.000 0.000 0.306 60 I C -0.672 175.387 176.117 -0.096 0.000 1.110 60 I CA -0.906 60.312 61.300 -0.137 0.000 1.019 60 I CB 2.250 40.094 38.000 -0.259 0.000 1.227 60 I HN 0.499 nan 8.210 nan 0.000 0.434 61 A N 5.207 127.986 122.820 -0.068 0.000 2.330 61 A HA 0.903 5.223 4.320 -0.000 0.000 0.327 61 A C -0.785 176.791 177.584 -0.013 0.000 1.155 61 A CA -0.617 51.401 52.037 -0.030 0.000 0.803 61 A CB 0.904 19.898 19.000 -0.009 0.000 1.208 61 A HN 0.695 nan 8.150 nan 0.000 0.477 62 I N 1.238 121.820 120.570 0.020 0.000 2.533 62 I HA 0.664 4.834 4.170 -0.000 0.000 0.290 62 I C 0.149 176.393 176.117 0.211 0.000 1.056 62 I CA -0.321 61.034 61.300 0.091 0.000 1.057 62 I CB 2.238 40.268 38.000 0.050 0.000 1.240 62 I HN 0.775 nan 8.210 nan 0.000 0.423 63 A N 3.833 126.777 122.820 0.207 0.000 2.556 63 A HA 0.693 5.012 4.320 -0.000 0.000 0.294 63 A C -0.049 177.578 177.584 0.073 0.000 1.091 63 A CA -0.561 51.559 52.037 0.138 0.000 0.704 63 A CB 1.349 20.388 19.000 0.064 0.000 1.300 63 A HN 0.783 nan 8.150 nan 0.000 0.406 64 N N -0.808 117.818 118.700 -0.124 0.000 2.738 64 N HA -0.178 4.562 4.740 -0.000 0.000 0.249 64 N C -0.460 175.108 175.510 0.098 0.000 1.047 64 N CA 1.519 54.539 53.050 -0.051 0.000 0.707 64 N CB -1.839 36.712 38.487 0.106 0.000 0.937 64 N HN 0.903 nan 8.380 nan 0.000 0.545 65 Y N -2.647 117.747 120.300 0.158 0.000 2.334 65 Y HA 0.721 5.270 4.550 -0.000 0.000 0.325 65 Y C 0.684 176.707 175.900 0.205 0.000 1.308 65 Y CA -1.249 56.946 58.100 0.158 0.000 1.389 65 Y CB 0.618 39.108 38.460 0.051 0.000 1.328 65 Y HN -0.103 nan 8.280 nan 0.000 0.532 66 V N 1.058 121.227 119.914 0.426 0.000 2.547 66 V HA 0.328 4.448 4.120 -0.000 0.000 0.299 66 V C -0.667 175.636 176.094 0.349 0.000 1.040 66 V CA -0.900 61.606 62.300 0.343 0.000 0.913 66 V CB 1.353 33.414 31.823 0.396 0.000 0.992 66 V HN 1.003 nan 8.190 nan 0.000 0.449 67 C N 5.573 125.043 119.300 0.283 0.000 2.281 67 C HA 0.701 5.161 4.460 -0.000 0.000 0.323 67 C C 0.262 175.382 174.990 0.216 0.000 1.270 67 C CA -0.825 58.350 59.018 0.261 0.000 1.559 67 C CB -0.179 27.715 27.740 0.256 0.000 2.239 67 C HN 0.849 nan 8.230 nan 0.000 0.488 68 R N 2.834 123.475 120.500 0.235 0.000 2.533 68 R HA 0.288 4.628 4.340 -0.000 0.000 0.288 68 R C -0.409 176.055 176.300 0.274 0.000 1.039 68 R CA -0.425 55.804 56.100 0.215 0.000 0.909 68 R CB 1.166 31.574 30.300 0.181 0.000 1.195 68 R HN 0.820 nan 8.270 nan 0.000 0.438 69 N N 1.239 120.092 118.700 0.255 0.000 2.741 69 N HA -0.197 4.543 4.740 -0.000 0.000 0.251 69 N C 0.492 176.198 175.510 0.327 0.000 1.112 69 N CA 1.687 54.934 53.050 0.330 0.000 0.750 69 N CB -0.810 37.824 38.487 0.245 0.000 1.119 69 N HN 1.116 nan 8.380 nan 0.000 0.561 70 G N -1.805 107.118 108.800 0.204 0.000 2.136 70 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.242 70 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.242 70 G C -0.112 174.712 174.900 -0.128 0.000 0.989 70 G CA 0.395 45.520 45.100 0.041 0.000 0.682 70 G HN 0.392 nan 8.290 nan 0.000 0.522 71 F N -0.253 119.763 119.950 0.109 0.000 2.492 71 F HA 0.699 5.226 4.527 -0.000 0.000 0.327 71 F C 0.865 176.712 175.800 0.078 0.000 1.079 71 F CA -1.151 56.899 58.000 0.082 0.000 0.967 71 F CB 1.390 40.407 39.000 0.029 0.000 1.169 71 F HN -0.079 nan 8.300 nan 0.000 0.472 72 L N 2.388 123.741 121.223 0.216 0.000 2.292 72 L HA 0.404 4.744 4.340 -0.000 0.000 0.284 72 L C -0.488 176.424 176.870 0.070 0.000 1.065 72 L CA -0.441 54.448 54.840 0.082 0.000 0.806 72 L CB 0.878 42.816 42.059 -0.202 0.000 1.175 72 L HN 0.601 nan 8.230 nan 0.000 0.431 73 E N 2.833 123.099 120.200 0.109 0.000 2.145 73 E HA 0.401 4.751 4.350 -0.000 0.000 0.270 73 E C -1.203 175.372 176.600 -0.042 0.000 0.906 73 E CA -0.632 55.768 56.400 0.001 0.000 0.761 73 E CB 2.715 32.511 29.700 0.160 0.000 1.116 73 E HN 0.244 nan 8.360 nan 0.000 0.408 74 V N 4.503 124.248 119.914 -0.282 0.000 2.347 74 V HA 0.294 4.414 4.120 -0.000 0.000 0.280 74 V C -0.863 174.961 176.094 -0.450 0.000 1.021 74 V CA -0.526 61.621 62.300 -0.254 0.000 0.847 74 V CB -0.148 31.533 31.823 -0.237 0.000 0.990 74 V HN 0.587 nan 8.190 nan 0.000 0.444 75 Y N 5.146 125.215 120.300 -0.385 0.000 2.602 75 Y HA 0.420 4.970 4.550 -0.000 0.000 0.330 75 Y C -1.450 174.169 175.900 -0.469 0.000 1.114 75 Y CA -2.142 55.637 58.100 -0.536 0.000 1.182 75 Y CB 1.220 39.011 38.460 -1.116 0.000 1.305 75 Y HN 0.367 nan 8.280 nan 0.000 0.502 76 P HA -0.200 nan 4.420 nan 0.000 0.218 76 P C 1.049 178.343 177.300 -0.011 0.000 1.146 76 P CA 1.667 64.743 63.100 -0.041 0.000 0.813 76 P CB -0.205 31.516 31.700 0.034 0.000 0.778 77 F N -2.453 117.563 119.950 0.109 0.000 2.699 77 F HA 0.131 4.658 4.527 -0.000 0.000 0.298 77 F C 0.383 176.226 175.800 0.071 0.000 1.154 77 F CA -0.051 57.986 58.000 0.062 0.000 1.457 77 F CB -1.690 37.320 39.000 0.018 0.000 1.106 77 F HN -0.305 nan 8.300 nan 0.000 0.585 78 T N 3.067 117.613 114.554 -0.013 0.000 2.856 78 T HA 0.348 4.698 4.350 -0.000 0.000 0.292 78 T C -0.473 174.283 174.700 0.092 0.000 0.980 78 T CA -0.503 61.648 62.100 0.084 0.000 1.091 78 T CB 1.691 70.560 68.868 0.002 0.000 0.936 78 T HN 0.195 nan 8.240 nan 0.000 0.503 79 L N 5.163 126.453 121.223 0.112 0.000 2.319 79 L HA 0.600 4.940 4.340 -0.000 0.000 0.280 79 L C -0.360 176.557 176.870 0.079 0.000 1.099 79 L CA -0.272 54.618 54.840 0.084 0.000 0.828 79 L CB 0.677 42.780 42.059 0.072 0.000 1.150 79 L HN 0.474 nan 8.230 nan 0.000 0.442 80 V N 5.251 125.201 119.914 0.059 0.000 2.443 80 V HA 0.955 5.075 4.120 -0.000 0.000 0.293 80 V C -0.402 175.694 176.094 0.002 0.000 1.021 80 V CA 0.308 62.625 62.300 0.029 0.000 0.848 80 V CB 0.993 32.845 31.823 0.048 0.000 0.998 80 V HN 1.080 nan 8.190 nan 0.000 0.424 81 A N 4.600 127.410 122.820 -0.017 0.000 2.386 81 A HA 0.860 5.180 4.320 -0.000 0.000 0.308 81 A C -0.564 176.996 177.584 -0.040 0.000 1.128 81 A CA -0.838 51.188 52.037 -0.017 0.000 0.789 81 A CB 1.293 20.291 19.000 -0.003 0.000 1.325 81 A HN 0.834 nan 8.150 nan 0.000 0.437 82 D N -0.115 120.267 120.400 -0.031 0.000 2.348 82 D HA 0.488 5.128 4.640 -0.000 0.000 0.249 82 D C -0.468 175.815 176.300 -0.028 0.000 1.110 82 D CA 0.166 54.144 54.000 -0.037 0.000 0.967 82 D CB 1.630 42.413 40.800 -0.029 0.000 1.139 82 D HN 0.175 nan 8.370 nan 0.000 0.466 83 V N 1.634 121.530 119.914 -0.030 0.000 2.680 83 V HA 0.167 4.287 4.120 -0.000 0.000 0.309 83 V C 0.383 176.467 176.094 -0.017 0.000 1.052 83 V CA -1.097 61.190 62.300 -0.022 0.000 0.908 83 V CB 1.863 33.671 31.823 -0.025 0.000 1.001 83 V HN 0.424 nan 8.190 nan 0.000 0.431 84 N N 2.409 121.102 118.700 -0.011 0.000 2.301 84 N HA -0.006 4.734 4.740 -0.000 0.000 0.267 84 N C 1.214 176.718 175.510 -0.009 0.000 1.304 84 N CA 0.787 53.832 53.050 -0.008 0.000 0.851 84 N CB 1.444 39.928 38.487 -0.005 0.000 1.070 84 N HN 0.883 nan 8.380 nan 0.000 0.483 85 A N 3.716 126.531 122.820 -0.009 0.000 1.997 85 A HA -0.241 4.079 4.320 -0.000 0.000 0.221 85 A C 1.206 178.785 177.584 -0.007 0.000 1.172 85 A CA 2.045 54.077 52.037 -0.009 0.000 0.645 85 A CB -0.464 18.531 19.000 -0.008 0.000 0.813 85 A HN 0.836 nan 8.150 nan 0.000 0.454 86 D N -1.277 119.120 120.400 -0.005 0.000 2.324 86 D HA 0.011 4.651 4.640 -0.000 0.000 0.235 86 D C 1.361 177.659 176.300 -0.003 0.000 1.095 86 D CA 0.400 54.398 54.000 -0.003 0.000 0.871 86 D CB -0.246 40.553 40.800 -0.002 0.000 0.906 86 D HN 0.409 nan 8.370 nan 0.000 0.522 87 R N 1.349 121.847 120.500 -0.004 0.000 2.115 87 R HA -0.055 4.285 4.340 -0.000 0.000 0.226 87 R C 0.156 176.455 176.300 -0.002 0.000 1.100 87 R CA 0.614 56.712 56.100 -0.003 0.000 0.980 87 R CB -0.583 29.714 30.300 -0.005 0.000 0.875 87 R HN -0.068 nan 8.270 nan 0.000 0.445 88 N N -0.026 118.671 118.700 -0.004 0.000 2.727 88 N HA -0.250 4.490 4.740 -0.000 0.000 0.249 88 N C -0.715 174.794 175.510 -0.001 0.000 1.048 88 N CA 1.305 54.353 53.050 -0.003 0.000 0.714 88 N CB -1.573 36.913 38.487 -0.002 0.000 0.959 88 N HN 0.477 nan 8.380 nan 0.000 0.544 89 M N 0.454 120.053 119.600 -0.002 0.000 2.284 89 M HA -0.036 4.444 4.480 -0.000 0.000 0.351 89 M C 0.134 176.435 176.300 0.001 0.000 1.443 89 M CA 1.085 56.386 55.300 0.001 0.000 1.031 89 M CB 0.310 32.910 32.600 -0.000 0.000 1.893 89 M HN 0.056 nan 8.290 nan 0.000 0.456 90 E N 4.615 124.817 120.200 0.003 0.000 2.224 90 E HA 0.392 4.742 4.350 -0.000 0.000 0.265 90 E C -1.280 175.323 176.600 0.005 0.000 0.878 90 E CA -0.610 55.792 56.400 0.003 0.000 0.759 90 E CB 1.443 31.144 29.700 0.002 0.000 1.164 90 E HN 0.513 nan 8.360 nan 0.000 0.414 91 I N 4.601 125.174 120.570 0.004 0.000 2.315 91 I HA 0.274 4.444 4.170 -0.000 0.000 0.291 91 I C -2.062 174.055 176.117 0.001 0.000 1.006 91 I CA -2.902 58.401 61.300 0.005 0.000 1.265 91 I CB 0.293 38.298 38.000 0.007 0.000 1.387 91 I HN 0.314 nan 8.210 nan 0.000 0.475 92 P HA 0.118 nan 4.420 nan 0.000 0.263 92 P C 0.811 178.108 177.300 -0.006 0.000 1.195 92 P CA -0.121 62.977 63.100 -0.004 0.000 0.762 92 P CB 0.637 32.334 31.700 -0.005 0.000 0.799 93 K N 2.318 122.715 120.400 -0.006 0.000 2.127 93 K HA -0.189 4.130 4.320 -0.000 0.000 0.208 93 K C 2.139 178.733 176.600 -0.010 0.000 1.047 93 K CA 1.908 58.191 56.287 -0.007 0.000 0.927 93 K CB -0.632 31.864 32.500 -0.007 0.000 0.716 93 K HN 0.662 nan 8.250 nan 0.000 0.450 94 G N 1.029 109.823 108.800 -0.011 0.000 2.432 94 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.219 94 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.219 94 G C 1.379 176.267 174.900 -0.019 0.000 1.135 94 G CA 0.373 45.465 45.100 -0.014 0.000 0.767 94 G HN 0.119 nan 8.290 nan 0.000 0.550 95 L N 0.641 121.852 121.223 -0.020 0.000 2.023 95 L HA 0.208 4.548 4.340 -0.000 0.000 0.205 95 L C 2.722 179.577 176.870 -0.025 0.000 1.073 95 L CA 1.191 56.015 54.840 -0.027 0.000 0.745 95 L CB -0.445 41.599 42.059 -0.025 0.000 0.900 95 L HN 0.224 nan 8.230 nan 0.000 0.435 96 I N -0.849 119.712 120.570 -0.016 0.000 2.315 96 I HA -0.335 3.835 4.170 -0.000 0.000 0.251 96 I C 2.636 178.744 176.117 -0.016 0.000 1.125 96 I CA 1.094 62.386 61.300 -0.013 0.000 1.392 96 I CB -0.437 37.559 38.000 -0.006 0.000 1.065 96 I HN 0.253 nan 8.210 nan 0.000 0.424 97 R N -0.009 120.480 120.500 -0.018 0.000 2.070 97 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 97 R C 2.512 178.798 176.300 -0.023 0.000 1.138 97 R CA 1.803 57.892 56.100 -0.019 0.000 0.936 97 R CB -0.462 29.827 30.300 -0.017 0.000 0.839 97 R HN 0.195 nan 8.270 nan 0.000 0.429 98 S N -0.023 115.661 115.700 -0.026 0.000 2.481 98 S HA -0.014 4.456 4.470 -0.000 0.000 0.231 98 S C 1.650 176.229 174.600 -0.035 0.000 0.996 98 S CA 0.693 58.875 58.200 -0.030 0.000 0.942 98 S CB -0.021 63.160 63.200 -0.033 0.000 0.768 98 S HN 0.429 nan 8.310 nan 0.000 0.520 99 A N 1.639 124.438 122.820 -0.035 0.000 1.836 99 A HA -0.088 4.231 4.320 -0.000 0.000 0.215 99 A C 1.888 179.453 177.584 -0.033 0.000 1.214 99 A CA 2.006 54.020 52.037 -0.038 0.000 0.636 99 A CB -1.136 17.847 19.000 -0.028 0.000 0.847 99 A HN 0.723 nan 8.150 nan 0.000 0.451 100 S N -0.492 115.192 115.700 -0.027 0.000 2.767 100 S HA 0.410 4.879 4.470 -0.000 0.000 0.253 100 S C -0.154 174.421 174.600 -0.041 0.000 1.082 100 S CA -0.426 57.757 58.200 -0.029 0.000 1.148 100 S CB -0.428 62.759 63.200 -0.023 0.000 0.808 100 S HN 0.206 nan 8.310 nan 0.000 0.466 101 V N 2.871 122.763 119.914 -0.038 0.000 2.439 101 V HA 0.127 4.246 4.120 -0.000 0.000 0.271 101 V C 0.647 176.712 176.094 -0.049 0.000 1.040 101 V CA -0.142 62.133 62.300 -0.042 0.000 1.002 101 V CB 0.389 32.195 31.823 -0.029 0.000 1.000 101 V HN 0.506 nan 8.190 nan 0.000 0.477 102 T N 9.084 123.585 114.554 -0.089 0.000 2.761 102 T HA 0.164 4.514 4.350 -0.000 0.000 0.287 102 T C -1.703 172.978 174.700 -0.033 0.000 0.931 102 T CA -0.442 61.579 62.100 -0.133 0.000 1.164 102 T CB 0.321 69.001 68.868 -0.314 0.000 0.876 102 T HN 0.593 nan 8.240 nan 0.000 0.534 103 P HA 0.240 nan 4.420 nan 0.000 0.272 103 P C -0.369 177.009 177.300 0.131 0.000 1.240 103 P CA -0.624 62.525 63.100 0.080 0.000 0.791 103 P CB 0.771 32.527 31.700 0.093 0.000 0.978 104 K N 1.716 122.168 120.400 0.087 0.000 2.201 104 K HA 0.250 4.570 4.320 -0.000 0.000 0.278 104 K C 1.691 178.337 176.600 0.075 0.000 1.027 104 K CA -0.602 55.735 56.287 0.083 0.000 0.909 104 K CB 0.918 33.444 32.500 0.042 0.000 1.062 104 K HN 0.418 nan 8.250 nan 0.000 0.465 105 I N 2.244 122.861 120.570 0.078 0.000 2.143 105 I HA -0.493 3.677 4.170 -0.000 0.000 0.245 105 I C 2.023 178.141 176.117 0.002 0.000 1.068 105 I CA 2.263 63.575 61.300 0.019 0.000 1.326 105 I CB -0.423 37.574 38.000 -0.005 0.000 1.028 105 I HN 0.747 nan 8.210 nan 0.000 0.412 106 N N 1.038 119.742 118.700 0.007 0.000 2.149 106 N HA -0.319 4.420 4.740 -0.000 0.000 0.188 106 N C 1.911 177.423 175.510 0.002 0.000 1.019 106 N CA 1.267 54.316 53.050 -0.000 0.000 0.857 106 N CB -0.524 37.962 38.487 -0.001 0.000 0.997 106 N HN 0.582 nan 8.380 nan 0.000 0.426 107 Q N 0.982 120.788 119.800 0.010 0.000 2.172 107 Q HA -0.080 4.259 4.340 -0.000 0.000 0.200 107 Q C 2.017 178.021 176.000 0.008 0.000 0.964 107 Q CA 0.977 56.786 55.803 0.010 0.000 0.855 107 Q CB -0.195 28.552 28.738 0.015 0.000 0.918 107 Q HN 0.521 nan 8.270 nan 0.000 0.444 108 L N 0.245 121.474 121.223 0.009 0.000 2.093 108 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 108 L C 2.534 179.397 176.870 -0.012 0.000 1.085 108 L CA 0.818 55.657 54.840 -0.000 0.000 0.755 108 L CB -0.399 41.656 42.059 -0.007 0.000 0.904 108 L HN 0.399 nan 8.230 nan 0.000 0.435 109 C N -1.174 118.117 119.300 -0.015 0.000 2.481 109 C HA -0.035 4.425 4.460 -0.000 0.000 0.275 109 C C 2.943 177.926 174.990 -0.012 0.000 1.419 109 C CA 0.560 59.568 59.018 -0.017 0.000 1.773 109 C CB -0.753 26.975 27.740 -0.020 0.000 1.862 109 C HN 0.458 nan 8.230 nan 0.000 0.530 110 S N -0.334 115.361 115.700 -0.008 0.000 2.428 110 S HA -0.060 4.410 4.470 -0.000 0.000 0.230 110 S C 0.889 175.485 174.600 -0.006 0.000 1.014 110 S CA 0.787 58.983 58.200 -0.006 0.000 0.957 110 S CB -0.208 62.991 63.200 -0.003 0.000 0.784 110 S HN 0.622 nan 8.310 nan 0.000 0.499 111 Q N 1.236 121.032 119.800 -0.007 0.000 2.313 111 Q HA 0.178 4.518 4.340 -0.000 0.000 0.266 111 Q C 0.811 176.804 176.000 -0.011 0.000 0.989 111 Q CA 0.450 56.248 55.803 -0.008 0.000 0.890 111 Q CB 1.129 29.862 28.738 -0.009 0.000 1.200 111 Q HN 0.170 nan 8.270 nan 0.000 0.396 112 T N 2.031 116.580 114.554 -0.009 0.000 3.010 112 T HA 0.047 4.397 4.350 -0.000 0.000 0.252 112 T C 0.494 175.187 174.700 -0.012 0.000 1.047 112 T CA 0.303 62.397 62.100 -0.009 0.000 1.140 112 T CB 0.372 69.237 68.868 -0.005 0.000 0.885 112 T HN 0.283 nan 8.240 nan 0.000 0.464 113 K N 1.649 122.043 120.400 -0.010 0.000 2.286 113 K HA 0.306 4.626 4.320 -0.000 0.000 0.256 113 K C 0.673 177.254 176.600 -0.032 0.000 0.999 113 K CA -0.063 56.218 56.287 -0.011 0.000 0.908 113 K CB 0.134 32.633 32.500 -0.001 0.000 0.981 113 K HN 0.275 nan 8.250 nan 0.000 0.500 114 G N 0.146 108.922 108.800 -0.039 0.000 2.476 114 G HA2 0.374 4.334 3.960 -0.000 0.000 0.269 114 G HA3 0.374 4.334 3.960 -0.000 0.000 0.269 114 G C -0.374 174.452 174.900 -0.123 0.000 1.195 114 G CA -0.211 44.828 45.100 -0.102 0.000 0.843 114 G HN 0.594 nan 8.290 nan 0.000 0.545 115 S N -0.540 115.000 115.700 -0.267 0.000 2.683 115 S HA 0.704 5.174 4.470 -0.000 0.000 0.269 115 S C -1.530 172.759 174.600 -0.518 0.000 1.165 115 S CA -0.978 57.084 58.200 -0.231 0.000 0.840 115 S CB 1.135 64.317 63.200 -0.029 0.000 1.169 115 S HN 0.466 nan 8.310 nan 0.000 0.490 116 F N 0.408 120.452 119.950 0.157 0.000 2.518 116 F HA 0.705 5.232 4.527 -0.000 0.000 0.323 116 F C -0.476 175.441 175.800 0.195 0.000 1.129 116 F CA -0.766 57.368 58.000 0.224 0.000 0.920 116 F CB 2.289 41.517 39.000 0.379 0.000 1.160 116 F HN 0.490 nan 8.300 nan 0.000 0.440 117 V N 3.463 123.591 119.914 0.356 0.000 2.555 117 V HA 0.481 4.601 4.120 -0.000 0.000 0.302 117 V C -0.658 175.620 176.094 0.307 0.000 1.038 117 V CA -0.846 61.614 62.300 0.268 0.000 0.887 117 V CB 1.891 33.838 31.823 0.207 0.000 0.991 117 V HN 0.649 nan 8.190 nan 0.000 0.434 118 N N 2.304 121.140 118.700 0.227 0.000 2.384 118 N HA 0.894 5.634 4.740 -0.000 0.000 0.301 118 N C 0.035 175.641 175.510 0.159 0.000 1.133 118 N CA -0.115 53.047 53.050 0.187 0.000 0.853 118 N CB 2.167 40.719 38.487 0.108 0.000 1.241 118 N HN 1.047 nan 8.380 nan 0.000 0.502 119 G N -1.208 107.642 108.800 0.083 0.000 2.328 119 G HA2 0.357 4.316 3.960 -0.000 0.000 0.295 119 G HA3 0.357 4.316 3.960 -0.000 0.000 0.295 119 G C -2.049 172.549 174.900 -0.504 0.000 1.413 119 G CA -0.555 44.386 45.100 -0.266 0.000 0.817 119 G HN 0.308 nan 8.290 nan 0.000 0.546 120 V N 0.575 119.963 119.914 -0.877 0.000 2.409 120 V HA 0.762 4.882 4.120 -0.000 0.000 0.291 120 V C -1.030 174.556 176.094 -0.846 0.000 1.020 120 V CA -0.480 61.454 62.300 -0.611 0.000 0.848 120 V CB 0.654 32.290 31.823 -0.312 0.000 0.990 120 V HN 0.568 nan 8.190 nan 0.000 0.430 121 F N 1.277 121.179 119.950 -0.080 0.000 2.569 121 F HA 0.473 4.999 4.527 -0.000 0.000 0.312 121 F C 0.259 176.022 175.800 -0.061 0.000 1.109 121 F CA -0.807 57.152 58.000 -0.067 0.000 0.919 121 F CB 1.617 40.570 39.000 -0.079 0.000 1.211 121 F HN 0.382 nan 8.300 nan 0.000 0.446 122 E N 1.789 122.071 120.200 0.137 0.000 2.360 122 E HA 0.267 4.617 4.350 -0.000 0.000 0.269 122 E C -0.925 175.744 176.600 0.115 0.000 1.022 122 E CA -0.271 56.185 56.400 0.093 0.000 0.887 122 E CB 1.222 30.967 29.700 0.075 0.000 0.990 122 E HN 0.434 nan 8.360 nan 0.000 0.426 123 V N 5.751 125.723 119.914 0.095 0.000 2.455 123 V HA -0.001 4.119 4.120 -0.000 0.000 0.273 123 V C 1.183 177.380 176.094 0.172 0.000 1.045 123 V CA 0.022 62.401 62.300 0.133 0.000 0.976 123 V CB 0.882 32.779 31.823 0.123 0.000 0.993 123 V HN 0.750 nan 8.190 nan 0.000 0.475 124 H N 4.991 124.109 119.070 0.080 0.000 2.406 124 H HA 0.292 4.848 4.556 -0.000 0.000 0.304 124 H C 0.303 175.667 175.328 0.061 0.000 1.042 124 H CA 0.419 56.502 56.048 0.058 0.000 1.360 124 H CB 0.829 30.617 29.762 0.043 0.000 1.448 124 H HN 0.505 nan 8.280 nan 0.000 0.553 125 K N 1.044 121.462 120.400 0.030 0.000 2.435 125 K HA 0.317 4.636 4.320 -0.000 0.000 0.251 125 K C -1.152 175.474 176.600 0.044 0.000 0.954 125 K CA -0.868 55.401 56.287 -0.030 0.000 0.820 125 K CB 3.213 35.688 32.500 -0.041 0.000 1.292 125 K HN -0.003 nan 8.250 nan 0.000 0.436 126 K N 2.144 122.540 120.400 -0.007 0.000 2.507 126 K HA 0.345 4.665 4.320 -0.000 0.000 0.252 126 K C -1.579 174.981 176.600 -0.066 0.000 0.943 126 K CA -0.462 55.779 56.287 -0.076 0.000 0.808 126 K CB 1.095 33.564 32.500 -0.052 0.000 1.142 126 K HN 0.577 nan 8.250 nan 0.000 0.426 127 N N 1.810 120.481 118.700 -0.049 0.000 2.258 127 N HA 0.386 5.126 4.740 -0.000 0.000 0.299 127 N C -1.691 173.886 175.510 0.112 0.000 1.047 127 N CA -0.633 52.445 53.050 0.047 0.000 0.814 127 N CB 2.407 40.937 38.487 0.072 0.000 1.413 127 N HN 0.133 nan 8.380 nan 0.000 0.478 128 V N 2.246 122.209 119.914 0.082 0.000 2.483 128 V HA 0.551 4.671 4.120 -0.000 0.000 0.295 128 V C -0.187 176.004 176.094 0.162 0.000 1.035 128 V CA -0.541 61.806 62.300 0.078 0.000 0.896 128 V CB 1.298 33.128 31.823 0.012 0.000 0.986 128 V HN 0.574 nan 8.190 nan 0.000 0.447 129 R N 3.261 123.895 120.500 0.223 0.000 2.575 129 R HA 0.505 4.845 4.340 -0.000 0.000 0.292 129 R C 0.663 177.106 176.300 0.238 0.000 1.246 129 R CA 0.188 56.440 56.100 0.253 0.000 0.973 129 R CB 1.613 32.142 30.300 0.382 0.000 1.187 129 R HN 1.057 nan 8.270 nan 0.000 0.478 130 G N 2.654 111.542 108.800 0.146 0.000 2.629 130 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.313 130 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.313 130 G C 0.597 175.520 174.900 0.039 0.000 1.217 130 G CA 0.520 45.685 45.100 0.110 0.000 0.994 130 G HN 0.677 nan 8.290 nan 0.000 0.549 131 E N 0.304 120.497 120.200 -0.011 0.000 2.511 131 E HA 0.267 4.617 4.350 -0.000 0.000 0.196 131 E C 0.026 176.355 176.600 -0.452 0.000 1.066 131 E CA 0.039 56.270 56.400 -0.281 0.000 0.871 131 E CB 0.036 29.491 29.700 -0.409 0.000 0.863 131 E HN 0.280 nan 8.360 nan 0.000 0.520 132 F N 0.045 119.939 119.950 -0.093 0.000 2.480 132 F HA 0.318 4.845 4.527 -0.000 0.000 0.329 132 F C 0.430 175.990 175.800 -0.401 0.000 1.091 132 F CA -0.770 57.084 58.000 -0.243 0.000 0.972 132 F CB 1.992 40.786 39.000 -0.343 0.000 1.150 132 F HN -0.367 nan 8.300 nan 0.000 0.467 133 T N 2.042 116.431 114.554 -0.275 0.000 2.829 133 T HA 0.505 4.855 4.350 -0.000 0.000 0.280 133 T C -1.433 172.946 174.700 -0.535 0.000 0.999 133 T CA -0.667 61.211 62.100 -0.370 0.000 0.983 133 T CB 0.725 69.441 68.868 -0.254 0.000 0.968 133 T HN 0.245 nan 8.240 nan 0.000 0.446 134 Y N 1.268 121.447 120.300 -0.201 0.000 2.341 134 Y HA 0.535 5.085 4.550 -0.000 0.000 0.338 134 Y C -0.683 175.044 175.900 -0.288 0.000 0.965 134 Y CA -1.265 56.752 58.100 -0.137 0.000 1.108 134 Y CB 1.004 39.429 38.460 -0.060 0.000 1.180 134 Y HN 0.586 nan 8.280 nan 0.000 0.458 135 Y N 1.212 121.604 120.300 0.154 0.000 2.331 135 Y HA 0.278 4.828 4.550 -0.000 0.000 0.338 135 Y C 0.218 176.156 175.900 0.064 0.000 0.992 135 Y CA -1.066 57.083 58.100 0.081 0.000 1.121 135 Y CB 1.437 39.911 38.460 0.024 0.000 1.184 135 Y HN 0.555 nan 8.280 nan 0.000 0.469 136 E N 5.569 125.886 120.200 0.195 0.000 2.152 136 E HA 0.341 4.691 4.350 -0.000 0.000 0.285 136 E C -0.789 175.900 176.600 0.149 0.000 1.043 136 E CA -0.469 56.016 56.400 0.142 0.000 0.839 136 E CB 0.483 30.269 29.700 0.143 0.000 1.069 136 E HN 0.680 nan 8.360 nan 0.000 0.399 137 I N 1.158 121.766 120.570 0.063 0.000 2.566 137 I HA 0.474 4.644 4.170 -0.000 0.000 0.303 137 I C -0.496 175.632 176.117 0.018 0.000 0.983 137 I CA -0.872 60.449 61.300 0.035 0.000 1.235 137 I CB 1.534 39.478 38.000 -0.093 0.000 1.386 137 I HN 0.466 nan 8.210 nan 0.000 0.494 138 Q N 3.436 123.261 119.800 0.041 0.000 2.289 138 Q HA 0.368 4.708 4.340 -0.000 0.000 0.270 138 Q C -2.042 173.980 176.000 0.036 0.000 1.038 138 Q CA -0.631 55.165 55.803 -0.012 0.000 0.812 138 Q CB 2.540 31.202 28.738 -0.127 0.000 1.300 138 Q HN 0.922 nan 8.270 nan 0.000 0.427 139 D N 1.487 121.904 120.400 0.030 0.000 2.758 139 D HA 0.124 4.764 4.640 -0.000 0.000 0.262 139 D C 0.475 176.777 176.300 0.003 0.000 1.113 139 D CA -0.475 53.549 54.000 0.040 0.000 1.114 139 D CB 0.071 40.921 40.800 0.083 0.000 1.363 139 D HN 0.633 nan 8.370 nan 0.000 0.617 140 N N -1.390 117.313 118.700 0.005 0.000 2.501 140 N HA -0.072 4.668 4.740 -0.000 0.000 0.195 140 N C 0.307 175.813 175.510 -0.007 0.000 1.213 140 N CA 0.412 53.459 53.050 -0.006 0.000 0.864 140 N CB 0.136 38.620 38.487 -0.004 0.000 0.999 140 N HN 0.384 nan 8.380 nan 0.000 0.454 141 T N -2.015 112.536 114.554 -0.004 0.000 3.009 141 T HA 0.418 4.768 4.350 -0.000 0.000 0.267 141 T C 0.274 174.968 174.700 -0.010 0.000 0.942 141 T CA 0.382 62.480 62.100 -0.003 0.000 0.883 141 T CB 0.352 69.225 68.868 0.009 0.000 1.192 141 T HN 0.595 nan 8.240 nan 0.000 0.524 142 G N 0.961 109.750 108.800 -0.019 0.000 2.356 142 G HA2 0.416 4.376 3.960 -0.000 0.000 0.266 142 G HA3 0.416 4.376 3.960 -0.000 0.000 0.266 142 G C -2.186 172.690 174.900 -0.041 0.000 1.312 142 G CA -0.800 44.282 45.100 -0.030 0.000 0.922 142 G HN 0.198 nan 8.290 nan 0.000 0.480 143 K N -0.607 119.769 120.400 -0.040 0.000 2.536 143 K HA 0.838 5.158 4.320 -0.000 0.000 0.269 143 K C -0.171 176.405 176.600 -0.039 0.000 0.965 143 K CA -0.498 55.764 56.287 -0.042 0.000 0.860 143 K CB 2.324 34.799 32.500 -0.041 0.000 1.423 143 K HN 1.021 nan 8.250 nan 0.000 0.438 144 M N -1.681 117.891 119.600 -0.045 0.000 2.773 144 M HA 0.515 4.995 4.480 -0.000 0.000 0.270 144 M C -1.445 174.840 176.300 -0.025 0.000 1.238 144 M CA -0.873 54.401 55.300 -0.044 0.000 0.832 144 M CB 1.970 34.526 32.600 -0.074 0.000 1.672 144 M HN 0.310 nan 8.290 nan 0.000 0.480 145 E N 1.064 121.263 120.200 -0.002 0.000 2.266 145 E HA 0.572 4.922 4.350 -0.000 0.000 0.277 145 E C -1.286 175.350 176.600 0.060 0.000 1.018 145 E CA -0.848 55.583 56.400 0.052 0.000 0.840 145 E CB 2.543 32.289 29.700 0.077 0.000 1.082 145 E HN 0.457 nan 8.360 nan 0.000 0.395 146 V N 3.648 123.631 119.914 0.115 0.000 2.370 146 V HA 0.196 4.316 4.120 -0.000 0.000 0.283 146 V C -0.228 176.023 176.094 0.260 0.000 1.023 146 V CA -0.765 61.620 62.300 0.142 0.000 0.857 146 V CB 1.411 33.258 31.823 0.040 0.000 0.985 146 V HN 0.383 nan 8.190 nan 0.000 0.443 147 V N 5.875 125.952 119.914 0.272 0.000 2.347 147 V HA 0.449 4.569 4.120 -0.000 0.000 0.280 147 V C -0.065 176.206 176.094 0.295 0.000 1.021 147 V CA -0.560 61.889 62.300 0.249 0.000 0.847 147 V CB 1.452 33.415 31.823 0.234 0.000 0.990 147 V HN 0.593 nan 8.190 nan 0.000 0.444 148 V N 4.615 124.673 119.914 0.240 0.000 2.459 148 V HA 0.541 4.661 4.120 -0.000 0.000 0.295 148 V C -0.531 175.660 176.094 0.162 0.000 1.029 148 V CA -0.531 61.915 62.300 0.244 0.000 0.874 148 V CB 1.502 33.491 31.823 0.277 0.000 0.985 148 V HN 1.022 nan 8.190 nan 0.000 0.438 149 H N 2.442 121.507 119.070 -0.008 0.000 2.894 149 H HA 0.727 5.283 4.556 -0.000 0.000 0.367 149 H C 0.168 175.411 175.328 -0.142 0.000 1.144 149 H CA 0.810 56.726 56.048 -0.220 0.000 1.180 149 H CB 1.901 31.447 29.762 -0.361 0.000 1.758 149 H HN 1.044 nan 8.280 nan 0.000 0.541 150 G N 3.489 112.000 108.800 -0.482 0.000 2.475 150 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.223 150 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.223 150 G C 0.871 175.691 174.900 -0.134 0.000 1.201 150 G CA 0.164 45.114 45.100 -0.250 0.000 0.962 150 G HN 0.882 nan 8.290 nan 0.000 0.586 151 R N 0.567 121.040 120.500 -0.045 0.000 2.120 151 R HA 0.174 4.514 4.340 -0.000 0.000 0.234 151 R C 2.455 178.750 176.300 -0.008 0.000 1.123 151 R CA 1.995 58.086 56.100 -0.014 0.000 0.975 151 R CB -0.465 29.857 30.300 0.036 0.000 0.866 151 R HN 0.461 nan 8.270 nan 0.000 0.446 152 L N 2.201 123.426 121.223 0.002 0.000 2.622 152 L HA -0.014 4.326 4.340 -0.000 0.000 0.233 152 L C 2.031 178.922 176.870 0.036 0.000 1.156 152 L CA 1.194 56.047 54.840 0.021 0.000 0.866 152 L CB -0.348 41.747 42.059 0.060 0.000 0.980 152 L HN 0.486 nan 8.230 nan 0.000 0.448 153 T N -5.263 109.288 114.554 -0.005 0.000 3.085 153 T HA -0.123 4.227 4.350 -0.000 0.000 0.263 153 T C 1.822 176.519 174.700 -0.005 0.000 1.127 153 T CA 1.066 63.160 62.100 -0.011 0.000 1.103 153 T CB -0.324 68.489 68.868 -0.092 0.000 0.921 153 T HN 0.375 nan 8.240 nan 0.000 0.510 154 T N 0.657 115.206 114.554 -0.009 0.000 3.067 154 T HA 0.239 4.589 4.350 -0.000 0.000 0.261 154 T C 0.902 175.607 174.700 0.009 0.000 1.110 154 T CA -0.442 61.655 62.100 -0.004 0.000 1.113 154 T CB -0.666 68.198 68.868 -0.007 0.000 0.917 154 T HN 0.381 nan 8.240 nan 0.000 0.499 155 I N 3.141 123.718 120.570 0.012 0.000 2.648 155 I HA 0.180 4.349 4.170 -0.000 0.000 0.284 155 I C 0.178 176.315 176.117 0.033 0.000 1.153 155 I CA -0.257 61.046 61.300 0.005 0.000 1.426 155 I CB -0.249 37.735 38.000 -0.026 0.000 1.381 155 I HN 0.231 nan 8.210 nan 0.000 0.571 156 N N 5.166 123.879 118.700 0.022 0.000 2.414 156 N HA 0.248 4.988 4.740 -0.000 0.000 0.256 156 N C -0.857 174.679 175.510 0.043 0.000 1.029 156 N CA -0.030 53.043 53.050 0.037 0.000 0.948 156 N CB 1.390 39.891 38.487 0.023 0.000 1.102 156 N HN 0.618 nan 8.380 nan 0.000 0.496 157 C N 2.200 121.557 119.300 0.094 0.000 2.994 157 C HA 0.563 5.022 4.460 -0.000 0.000 0.304 157 C C -0.665 174.413 174.990 0.147 0.000 1.273 157 C CA -0.410 58.671 59.018 0.106 0.000 1.537 157 C CB 1.277 29.076 27.740 0.097 0.000 2.001 157 C HN 0.721 nan 8.230 nan 0.000 0.471 158 E N 0.630 120.898 120.200 0.114 0.000 2.446 158 E HA 0.304 4.654 4.350 -0.000 0.000 0.276 158 E C -1.444 175.212 176.600 0.093 0.000 0.969 158 E CA -0.662 55.796 56.400 0.096 0.000 0.800 158 E CB 1.569 31.301 29.700 0.053 0.000 1.341 158 E HN 0.636 nan 8.360 nan 0.000 0.460 159 E N 0.191 120.432 120.200 0.068 0.000 2.217 159 E HA 0.324 4.674 4.350 -0.000 0.000 0.279 159 E C 0.464 177.089 176.600 0.041 0.000 1.068 159 E CA 0.562 56.992 56.400 0.051 0.000 0.882 159 E CB 0.720 30.423 29.700 0.004 0.000 1.039 159 E HN 0.782 nan 8.360 nan 0.000 0.418 160 G N 3.716 112.547 108.800 0.052 0.000 2.391 160 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.204 160 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.204 160 G C 0.074 174.994 174.900 0.033 0.000 1.012 160 G CA -0.511 44.614 45.100 0.043 0.000 0.651 160 G HN 0.524 nan 8.290 nan 0.000 0.494 161 D N 1.468 121.884 120.400 0.027 0.000 2.361 161 D HA 0.505 5.145 4.640 -0.000 0.000 0.239 161 D C 0.545 176.845 176.300 -0.000 0.000 1.200 161 D CA 0.415 54.419 54.000 0.007 0.000 0.915 161 D CB 0.662 41.461 40.800 -0.003 0.000 1.170 161 D HN 0.379 nan 8.370 nan 0.000 0.444 162 K N 0.670 121.059 120.400 -0.019 0.000 2.221 162 K HA 0.467 4.787 4.320 -0.000 0.000 0.258 162 K C -0.557 176.007 176.600 -0.060 0.000 0.944 162 K CA -0.658 55.613 56.287 -0.027 0.000 0.823 162 K CB 1.550 34.030 32.500 -0.033 0.000 1.113 162 K HN 0.188 nan 8.250 nan 0.000 0.431 163 L N 3.295 124.478 121.223 -0.067 0.000 2.257 163 L HA 0.310 4.650 4.340 -0.000 0.000 0.290 163 L C 0.139 176.971 176.870 -0.063 0.000 1.044 163 L CA -0.597 54.179 54.840 -0.107 0.000 0.810 163 L CB 0.878 42.813 42.059 -0.206 0.000 1.193 163 L HN 0.475 nan 8.230 nan 0.000 0.425 164 K N 5.572 125.930 120.400 -0.069 0.000 2.310 164 K HA 0.432 4.752 4.320 -0.000 0.000 0.290 164 K C -0.957 175.638 176.600 -0.009 0.000 1.077 164 K CA -0.409 55.850 56.287 -0.047 0.000 0.922 164 K CB 0.505 32.991 32.500 -0.023 0.000 1.057 164 K HN 0.561 nan 8.250 nan 0.000 0.479 165 L N 3.457 124.695 121.223 0.026 0.000 2.334 165 L HA 0.431 4.770 4.340 -0.000 0.000 0.275 165 L C -0.234 176.753 176.870 0.196 0.000 1.036 165 L CA -0.780 54.102 54.840 0.070 0.000 0.807 165 L CB 2.023 44.020 42.059 -0.102 0.000 1.231 165 L HN 0.652 nan 8.230 nan 0.000 0.438 166 T N -0.225 114.516 114.554 0.312 0.000 2.928 166 T HA 0.129 4.479 4.350 -0.000 0.000 0.296 166 T C -0.327 174.511 174.700 0.230 0.000 1.000 166 T CA -0.437 61.766 62.100 0.171 0.000 0.989 166 T CB 1.325 70.182 68.868 -0.019 0.000 1.005 166 T HN 0.825 nan 8.240 nan 0.000 0.442 167 C N 3.612 123.059 119.300 0.245 0.000 4.209 167 C HA -0.175 4.285 4.460 -0.000 0.000 0.305 167 C C -0.186 174.990 174.990 0.309 0.000 1.339 167 C CA -0.231 58.979 59.018 0.320 0.000 2.062 167 C CB -2.682 25.130 27.740 0.120 0.000 1.307 167 C HN 0.728 nan 8.230 nan 0.000 0.706 168 F N 1.422 121.532 119.950 0.267 0.000 2.384 168 F HA 0.421 4.948 4.527 -0.000 0.000 0.338 168 F C 0.633 176.572 175.800 0.232 0.000 1.103 168 F CA 0.203 58.336 58.000 0.221 0.000 1.157 168 F CB 0.626 39.703 39.000 0.128 0.000 1.167 168 F HN 0.458 nan 8.300 nan 0.000 0.529 169 E N 4.557 124.896 120.200 0.233 0.000 2.223 169 E HA 0.139 4.488 4.350 -0.000 0.000 0.282 169 E C -1.059 175.524 176.600 -0.029 0.000 1.046 169 E CA -0.622 55.761 56.400 -0.028 0.000 0.857 169 E CB 0.733 30.427 29.700 -0.010 0.000 1.055 169 E HN 0.480 nan 8.360 nan 0.000 0.409 170 L N 4.686 125.833 121.223 -0.128 0.000 2.315 170 L HA 0.460 4.799 4.340 -0.000 0.000 0.283 170 L C -1.056 175.756 176.870 -0.097 0.000 1.089 170 L CA 0.114 54.909 54.840 -0.074 0.000 0.833 170 L CB 0.241 42.263 42.059 -0.062 0.000 1.170 170 L HN 0.638 nan 8.230 nan 0.000 0.442 171 A N 8.600 131.392 122.820 -0.047 0.000 2.331 171 A HA 0.826 5.145 4.320 -0.000 0.000 0.320 171 A C -2.568 175.001 177.584 -0.025 0.000 1.138 171 A CA -1.447 50.567 52.037 -0.039 0.000 0.790 171 A CB 1.179 20.167 19.000 -0.020 0.000 1.206 171 A HN 0.622 nan 8.150 nan 0.000 0.470 172 P HA 0.232 nan 4.420 nan 0.000 0.275 172 P C -0.675 176.616 177.300 -0.014 0.000 1.227 172 P CA 0.037 63.126 63.100 -0.018 0.000 0.781 172 P CB 0.893 32.583 31.700 -0.016 0.000 0.906 173 K N 0.675 121.067 120.400 -0.014 0.000 2.177 173 K HA 0.229 4.549 4.320 -0.000 0.000 0.238 173 K C 1.592 178.184 176.600 -0.013 0.000 1.015 173 K CA -0.453 55.825 56.287 -0.013 0.000 0.922 173 K CB 0.448 32.939 32.500 -0.016 0.000 1.127 173 K HN 0.386 nan 8.250 nan 0.000 0.469 174 S N -0.574 115.118 115.700 -0.013 0.000 2.474 174 S HA -0.036 4.433 4.470 -0.000 0.000 0.235 174 S C 0.998 175.591 174.600 -0.012 0.000 0.997 174 S CA 0.249 58.441 58.200 -0.012 0.000 0.949 174 S CB -0.225 62.968 63.200 -0.012 0.000 0.766 174 S HN 0.656 nan 8.310 nan 0.000 0.517 178 G N 0.159 108.947 108.800 -0.020 0.000 2.733 178 G HA2 0.779 4.739 3.960 -0.000 0.000 0.288 178 G HA3 0.779 4.739 3.960 -0.000 0.000 0.288 178 G C -1.580 173.310 174.900 -0.017 0.000 1.373 178 G CA -0.516 44.573 45.100 -0.019 0.000 0.895 178 G HN 0.931 nan 8.290 nan 0.000 0.479 179 E N -1.055 119.139 120.200 -0.009 0.000 2.413 179 E HA 0.620 4.970 4.350 -0.000 0.000 0.277 179 E C -1.794 174.821 176.600 0.026 0.000 0.958 179 E CA -0.929 55.477 56.400 0.008 0.000 0.779 179 E CB 2.002 31.720 29.700 0.029 0.000 1.278 179 E HN 0.336 nan 8.360 nan 0.000 0.456 180 L N 1.605 122.861 121.223 0.054 0.000 2.329 180 L HA 0.648 4.988 4.340 -0.000 0.000 0.279 180 L C -0.253 176.766 176.870 0.249 0.000 1.014 180 L CA -0.726 54.193 54.840 0.132 0.000 0.814 180 L CB 1.633 43.729 42.059 0.062 0.000 1.257 180 L HN 0.528 nan 8.230 nan 0.000 0.424 181 R N 1.085 121.774 120.500 0.315 0.000 2.673 181 R HA 0.436 4.776 4.340 -0.000 0.000 0.281 181 R C -0.783 175.589 176.300 0.121 0.000 0.991 181 R CA -0.791 55.464 56.100 0.260 0.000 0.896 181 R CB 2.054 32.439 30.300 0.142 0.000 1.201 181 R HN 0.687 nan 8.270 nan 0.000 0.457 182 S N 0.903 116.617 115.700 0.025 0.000 2.562 182 S HA 0.392 4.862 4.470 -0.000 0.000 0.281 182 S C 0.598 175.109 174.600 -0.149 0.000 1.333 182 S CA -0.628 57.373 58.200 -0.331 0.000 1.052 182 S CB 0.853 64.000 63.200 -0.087 0.000 0.884 182 S HN 0.469 nan 8.310 nan 0.000 0.506 183 V N 0.568 120.368 119.914 -0.190 0.000 3.105 183 V HA 0.509 4.628 4.120 -0.000 0.000 0.311 183 V C 1.298 177.350 176.094 -0.071 0.000 1.287 183 V CA -0.793 61.468 62.300 -0.066 0.000 1.066 183 V CB 0.695 32.524 31.823 0.011 0.000 1.105 183 V HN 0.938 nan 8.190 nan 0.000 0.462 184 I N -2.110 118.397 120.570 -0.104 0.000 2.361 184 I HA -0.145 4.025 4.170 -0.000 0.000 0.251 184 I C 2.002 178.175 176.117 0.093 0.000 1.133 184 I CA 2.099 63.373 61.300 -0.043 0.000 1.413 184 I CB -0.819 37.125 38.000 -0.093 0.000 1.073 184 I HN 0.769 nan 8.210 nan 0.000 0.424 185 H N 0.615 119.729 119.070 0.074 0.000 2.539 185 H HA 0.303 4.859 4.556 -0.000 0.000 0.269 185 H C 0.798 176.278 175.328 0.254 0.000 0.980 185 H CA -0.549 55.567 56.048 0.113 0.000 1.152 185 H CB 0.191 29.890 29.762 -0.105 0.000 1.407 185 H HN 0.233 nan 8.280 nan 0.000 0.564 186 S N 0.902 116.687 115.700 0.143 0.000 2.579 186 S HA 0.004 4.473 4.470 -0.000 0.000 0.275 186 S C -0.092 174.525 174.600 0.028 0.000 1.345 186 S CA -0.147 58.029 58.200 -0.039 0.000 1.031 186 S CB 0.764 63.627 63.200 -0.562 0.000 0.892 186 S HN 0.477 nan 8.310 nan 0.000 0.529 187 H N 0.922 119.973 119.070 -0.032 0.000 2.894 187 H HA 0.507 5.063 4.556 -0.000 0.000 0.367 187 H C -1.638 173.735 175.328 0.075 0.000 1.144 187 H CA -0.641 55.300 56.048 -0.178 0.000 1.180 187 H CB 0.941 30.521 29.762 -0.303 0.000 1.758 187 H HN 0.481 nan 8.280 nan 0.000 0.541 188 I N 4.241 124.489 120.570 -0.537 0.000 2.466 188 I HA 0.234 4.404 4.170 -0.000 0.000 0.289 188 I C -0.463 175.365 176.117 -0.482 0.000 1.026 188 I CA -0.594 60.514 61.300 -0.319 0.000 1.078 188 I CB 2.054 39.948 38.000 -0.176 0.000 1.249 188 I HN 0.291 nan 8.210 nan 0.000 0.429 189 K N 5.891 126.168 120.400 -0.205 0.000 2.244 189 K HA 0.598 4.918 4.320 -0.000 0.000 0.260 189 K C -1.317 175.234 176.600 -0.082 0.000 0.951 189 K CA -0.554 55.673 56.287 -0.099 0.000 0.826 189 K CB 1.886 34.409 32.500 0.039 0.000 1.108 189 K HN 0.358 nan 8.250 nan 0.000 0.433 190 V N 6.248 126.119 119.914 -0.071 0.000 2.406 190 V HA 0.258 4.378 4.120 -0.000 0.000 0.272 190 V C 0.412 176.484 176.094 -0.037 0.000 1.043 190 V CA -0.423 61.839 62.300 -0.063 0.000 0.915 190 V CB 0.757 32.547 31.823 -0.056 0.000 0.988 190 V HN 0.709 nan 8.190 nan 0.000 0.466 191 I N 0.000 120.547 120.570 -0.038 0.000 2.984 191 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 191 I CA 0.000 61.285 61.300 -0.026 0.000 1.566 191 I CB 0.000 37.981 38.000 -0.031 0.000 1.214 191 I HN 0.000 nan 8.210 nan 0.000 0.494