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 1r8y_1_G DATA FIRST_RESID 1 DATA SEQUENCE VDSVYRTRSL GVAAEGLPDQ YADGEAARVW QLYIGDTRSR TAEYKAWLLG DATA SEQUENCE LLRQHGCHRV LDVACGTGVD SIMLVEEGFS VMSVDASDKM LKYALKERWN DATA SEQUENCE RRKEPSFDNW VIEEANWLTL DKDVLSGDGF DAVICLGNSF AHLPDCKGDQ DATA SEQUENCE SEHRLALKNI ASMVRPGGLL VIDHRNYDYI LSTGCAPPGK NIYYKSDLTK DATA SEQUENCE DITTSVLTVN NKAHMVTLDY TVQVXXXXXX XXXGFSKFRL SYYPHCLASF DATA SEQUENCE TELVRAAFGG RCQHSVLGDF KPYKPGQAYV PCYFIHVLKK TD 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.100 176.094 0.010 0.000 1.182 1 V CA 0.000 62.304 62.300 0.007 0.000 1.235 1 V CB 0.000 31.826 31.823 0.005 0.000 1.184 2 D N 2.730 123.136 120.400 0.010 0.000 2.557 2 D HA 0.502 5.142 4.640 -0.000 0.000 0.236 2 D C -0.234 176.077 176.300 0.018 0.000 1.154 2 D CA 0.676 54.684 54.000 0.013 0.000 0.985 2 D CB 1.384 42.190 40.800 0.010 0.000 1.010 2 D HN 0.404 nan 8.370 nan 0.000 0.516 3 S N 0.730 116.443 115.700 0.022 0.000 2.585 3 S HA 0.522 4.991 4.470 -0.000 0.000 0.277 3 S C -0.158 174.471 174.600 0.047 0.000 1.241 3 S CA -0.627 57.590 58.200 0.030 0.000 1.041 3 S CB 1.128 64.343 63.200 0.025 0.000 0.987 3 S HN 0.236 nan 8.310 nan 0.000 0.512 4 V N 3.387 123.335 119.914 0.057 0.000 2.445 4 V HA 0.482 4.602 4.120 -0.000 0.000 0.283 4 V C -0.682 175.487 176.094 0.125 0.000 1.014 4 V CA -1.065 61.287 62.300 0.087 0.000 0.852 4 V CB 0.164 32.026 31.823 0.065 0.000 1.021 4 V HN 0.920 nan 8.190 nan 0.000 0.435 5 Y N 4.344 124.644 120.300 -0.000 0.000 2.896 5 Y HA -0.134 4.415 4.550 -0.000 0.000 0.387 5 Y C 0.911 176.810 175.900 -0.002 0.000 1.183 5 Y CA 1.172 59.270 58.100 -0.002 0.000 1.595 5 Y CB 0.246 38.705 38.460 -0.003 0.000 1.063 5 Y HN 0.738 nan 8.280 nan 0.000 0.544 6 R N 3.618 124.028 120.500 -0.149 0.000 2.598 6 R HA 0.179 4.519 4.340 -0.000 0.000 0.279 6 R C 1.065 177.177 176.300 -0.312 0.000 0.984 6 R CA -0.173 55.842 56.100 -0.142 0.000 0.999 6 R CB 1.700 31.941 30.300 -0.099 0.000 1.114 6 R HN 0.669 nan 8.270 nan 0.000 0.493 7 T N 1.634 116.088 114.554 -0.167 0.000 2.894 7 T HA -0.008 4.342 4.350 -0.000 0.000 0.258 7 T C 0.410 175.022 174.700 -0.147 0.000 1.043 7 T CA 1.097 63.103 62.100 -0.157 0.000 1.141 7 T CB 0.217 69.059 68.868 -0.043 0.000 0.873 7 T HN 0.537 nan 8.240 nan 0.000 0.449 8 R N -0.033 120.396 120.500 -0.119 0.000 2.774 8 R HA 0.648 4.988 4.340 -0.000 0.000 0.272 8 R C -0.905 175.339 176.300 -0.094 0.000 1.000 8 R CA -0.728 55.309 56.100 -0.105 0.000 0.906 8 R CB 1.074 31.320 30.300 -0.089 0.000 1.227 8 R HN -0.101 nan 8.270 nan 0.000 0.468 9 S N 1.419 117.070 115.700 -0.080 0.000 2.558 9 S HA 0.058 4.528 4.470 -0.000 0.000 0.287 9 S C 0.570 175.137 174.600 -0.055 0.000 1.321 9 S CA -0.387 57.776 58.200 -0.062 0.000 1.048 9 S CB 0.106 63.275 63.200 -0.053 0.000 0.844 9 S HN 0.318 nan 8.310 nan 0.000 0.512 10 L N 2.358 123.559 121.223 -0.035 0.000 2.513 10 L HA 0.342 4.682 4.340 -0.000 0.000 0.272 10 L C 1.526 178.382 176.870 -0.024 0.000 1.187 10 L CA 0.551 55.379 54.840 -0.020 0.000 0.895 10 L CB -0.328 41.740 42.059 0.014 0.000 1.147 10 L HN 1.051 nan 8.230 nan 0.000 0.483 11 G N 2.017 110.799 108.800 -0.030 0.000 2.175 11 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.244 11 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.244 11 G C 0.103 174.978 174.900 -0.042 0.000 0.982 11 G CA 0.041 45.123 45.100 -0.030 0.000 0.641 11 G HN 0.686 nan 8.290 nan 0.000 0.527 12 V N -1.542 118.340 119.914 -0.052 0.000 3.295 12 V HA 0.973 5.093 4.120 -0.000 0.000 0.308 12 V C 0.449 176.506 176.094 -0.061 0.000 1.068 12 V CA 0.073 62.341 62.300 -0.053 0.000 1.062 12 V CB 1.704 33.495 31.823 -0.053 0.000 1.162 12 V HN 1.995 nan 8.190 nan 0.000 0.456 13 A N 0.619 123.405 122.820 -0.056 0.000 2.539 13 A HA 1.009 5.329 4.320 -0.000 0.000 0.296 13 A C -0.324 177.229 177.584 -0.052 0.000 1.073 13 A CA -0.347 51.656 52.037 -0.058 0.000 0.700 13 A CB 1.540 20.509 19.000 -0.053 0.000 1.296 13 A HN 2.241 nan 8.150 nan 0.000 0.405 14 A N 0.258 123.048 122.820 -0.051 0.000 2.386 14 A HA 0.731 5.051 4.320 -0.000 0.000 0.308 14 A C 0.355 177.915 177.584 -0.040 0.000 1.128 14 A CA -0.273 51.738 52.037 -0.044 0.000 0.789 14 A CB 0.793 19.768 19.000 -0.043 0.000 1.325 14 A HN 0.818 nan 8.150 nan 0.000 0.437 15 E N 0.669 120.848 120.200 -0.035 0.000 2.028 15 E HA -0.015 4.335 4.350 -0.000 0.000 0.191 15 E C 2.058 178.639 176.600 -0.031 0.000 0.988 15 E CA 1.940 58.319 56.400 -0.034 0.000 0.799 15 E CB -0.326 29.356 29.700 -0.031 0.000 0.755 15 E HN 0.839 nan 8.360 nan 0.000 0.447 16 G N 1.068 109.851 108.800 -0.028 0.000 2.469 16 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.219 16 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.219 16 G C 0.470 175.354 174.900 -0.026 0.000 1.150 16 G CA 0.834 45.919 45.100 -0.025 0.000 0.763 16 G HN 0.088 nan 8.290 nan 0.000 0.561 17 L N 0.845 122.049 121.223 -0.032 0.000 2.379 17 L HA 0.427 4.767 4.340 -0.000 0.000 0.269 17 L C -2.243 174.604 176.870 -0.038 0.000 1.084 17 L CA -2.228 52.591 54.840 -0.035 0.000 0.802 17 L CB 0.986 43.020 42.059 -0.043 0.000 1.175 17 L HN -0.129 nan 8.230 nan 0.000 0.448 18 P HA 0.118 nan 4.420 nan 0.000 0.271 18 P C -1.023 176.244 177.300 -0.054 0.000 1.216 18 P CA -0.389 62.691 63.100 -0.034 0.000 0.776 18 P CB 0.366 32.054 31.700 -0.020 0.000 0.881 19 D N 2.375 122.746 120.400 -0.048 0.000 2.419 19 D HA -0.051 4.589 4.640 -0.000 0.000 0.236 19 D C 1.444 177.679 176.300 -0.107 0.000 1.165 19 D CA 0.054 54.014 54.000 -0.067 0.000 0.882 19 D CB 0.384 41.158 40.800 -0.043 0.000 1.201 19 D HN 0.336 nan 8.370 nan 0.000 0.443 20 Q N 1.085 120.780 119.800 -0.175 0.000 2.466 20 Q HA -0.291 4.049 4.340 -0.000 0.000 0.255 20 Q C 0.949 176.635 176.000 -0.523 0.000 1.063 20 Q CA 2.171 57.738 55.803 -0.394 0.000 0.982 20 Q CB -0.869 27.720 28.738 -0.248 0.000 0.951 20 Q HN 0.724 nan 8.270 nan 0.000 0.556 21 Y N -1.539 118.742 120.300 -0.032 0.000 2.706 21 Y HA 0.520 5.070 4.550 -0.000 0.000 0.255 21 Y C 1.309 177.199 175.900 -0.017 0.000 1.163 21 Y CA 0.274 58.359 58.100 -0.026 0.000 1.174 21 Y CB 0.099 38.536 38.460 -0.038 0.000 1.200 21 Y HN 0.306 nan 8.280 nan 0.000 0.544 22 A N 0.598 123.469 122.820 0.085 0.000 2.032 22 A HA -0.210 4.110 4.320 -0.000 0.000 0.221 22 A C 1.240 178.876 177.584 0.087 0.000 1.165 22 A CA 2.265 54.348 52.037 0.076 0.000 0.645 22 A CB -0.368 18.658 19.000 0.042 0.000 0.807 22 A HN 0.475 nan 8.150 nan 0.000 0.453 23 D N -1.688 118.758 120.400 0.077 0.000 2.804 23 D HA 0.337 4.976 4.640 -0.000 0.000 0.308 23 D C 0.438 176.785 176.300 0.079 0.000 1.371 23 D CA 0.243 54.287 54.000 0.074 0.000 0.823 23 D CB -0.679 40.153 40.800 0.053 0.000 1.126 23 D HN 0.203 nan 8.370 nan 0.000 0.467 24 G N -0.073 108.787 108.800 0.100 0.000 2.537 24 G HA2 0.154 4.114 3.960 -0.000 0.000 0.273 24 G HA3 0.154 4.114 3.960 -0.000 0.000 0.273 24 G C 0.639 175.594 174.900 0.092 0.000 1.189 24 G CA -0.505 44.655 45.100 0.100 0.000 0.881 24 G HN 0.144 nan 8.290 nan 0.000 0.535 25 E N 0.476 120.728 120.200 0.087 0.000 2.065 25 E HA -0.251 4.099 4.350 -0.000 0.000 0.201 25 E C 2.613 179.282 176.600 0.116 0.000 1.016 25 E CA 1.650 58.107 56.400 0.095 0.000 0.818 25 E CB -0.175 29.579 29.700 0.091 0.000 0.749 25 E HN 0.488 nan 8.360 nan 0.000 0.453 26 A N 1.296 124.186 122.820 0.116 0.000 1.858 26 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 26 A C 2.459 180.120 177.584 0.127 0.000 1.190 26 A CA 2.274 54.403 52.037 0.153 0.000 0.617 26 A CB -0.979 18.096 19.000 0.126 0.000 0.827 26 A HN 0.447 nan 8.150 nan 0.000 0.443 27 A N -0.059 122.814 122.820 0.088 0.000 1.873 27 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 27 A C 2.234 179.945 177.584 0.211 0.000 1.193 27 A CA 1.844 53.958 52.037 0.128 0.000 0.629 27 A CB -0.619 18.437 19.000 0.094 0.000 0.826 27 A HN 0.588 nan 8.150 nan 0.000 0.447 28 R N -0.588 119.997 120.500 0.142 0.000 2.122 28 R HA -0.184 4.156 4.340 -0.000 0.000 0.236 28 R C 2.055 178.399 176.300 0.073 0.000 1.129 28 R CA 2.089 58.254 56.100 0.108 0.000 0.925 28 R CB -1.118 29.234 30.300 0.086 0.000 0.850 28 R HN 0.480 nan 8.270 nan 0.000 0.431 29 V N -0.575 119.390 119.914 0.085 0.000 2.392 29 V HA -0.243 3.877 4.120 -0.000 0.000 0.249 29 V C 2.007 178.019 176.094 -0.136 0.000 1.059 29 V CA 1.820 64.159 62.300 0.065 0.000 1.051 29 V CB -0.963 30.993 31.823 0.222 0.000 0.658 29 V HN 0.515 nan 8.190 nan 0.000 0.455 30 W N 1.603 122.573 121.300 -0.550 0.000 2.342 30 W HA -0.209 4.451 4.660 -0.000 0.000 0.297 30 W C 2.532 178.835 176.519 -0.360 0.000 1.213 30 W CA 2.152 58.969 57.345 -0.880 0.000 1.251 30 W CB -0.167 28.816 29.460 -0.796 0.000 1.136 30 W HN 0.315 nan 8.180 nan 0.000 0.526 31 Q N 0.224 119.836 119.800 -0.314 0.000 2.079 31 Q HA -0.212 4.128 4.340 -0.000 0.000 0.200 31 Q C 2.325 178.061 176.000 -0.440 0.000 0.974 31 Q CA 1.736 57.245 55.803 -0.492 0.000 0.840 31 Q CB -1.015 27.631 28.738 -0.154 0.000 0.898 31 Q HN 0.417 nan 8.270 nan 0.000 0.430 32 L N 0.063 121.141 121.223 -0.242 0.000 2.081 32 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 32 L C 2.545 179.306 176.870 -0.181 0.000 1.080 32 L CA 1.601 56.347 54.840 -0.157 0.000 0.754 32 L CB -0.512 41.524 42.059 -0.040 0.000 0.893 32 L HN 0.240 nan 8.230 nan 0.000 0.433 33 Y N 1.209 121.275 120.300 -0.389 0.000 2.130 33 Y HA -0.196 4.354 4.550 -0.000 0.000 0.287 33 Y C 2.448 178.100 175.900 -0.414 0.000 1.124 33 Y CA 1.786 59.683 58.100 -0.338 0.000 1.118 33 Y CB -0.248 37.996 38.460 -0.359 0.000 0.994 33 Y HN 0.165 nan 8.280 nan 0.000 0.497 34 I N -1.301 118.787 120.570 -0.804 0.000 2.700 34 I HA 0.021 4.191 4.170 -0.000 0.000 0.261 34 I C 1.979 177.707 176.117 -0.649 0.000 1.219 34 I CA 1.752 62.556 61.300 -0.828 0.000 1.463 34 I CB -0.792 36.630 38.000 -0.964 0.000 1.092 34 I HN 0.288 nan 8.210 nan 0.000 0.452 35 G N 0.154 108.616 108.800 -0.563 0.000 2.744 35 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.211 35 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.211 35 G C 0.267 174.983 174.900 -0.305 0.000 1.146 35 G CA 0.143 44.987 45.100 -0.427 0.000 0.787 35 G HN 0.329 nan 8.290 nan 0.000 0.534 36 D N 0.638 120.856 120.400 -0.303 0.000 3.008 36 D HA 0.438 5.078 4.640 -0.000 0.000 0.312 36 D C 0.537 176.742 176.300 -0.158 0.000 1.361 36 D CA 0.126 54.020 54.000 -0.177 0.000 0.858 36 D CB 0.356 41.093 40.800 -0.104 0.000 1.098 36 D HN 0.193 nan 8.370 nan 0.000 0.482 37 T N 0.794 115.222 114.554 -0.211 0.000 3.305 37 T HA 0.311 4.661 4.350 -0.000 0.000 0.348 37 T C 0.092 174.713 174.700 -0.131 0.000 1.394 37 T CA -0.839 61.201 62.100 -0.099 0.000 1.549 37 T CB 0.303 69.136 68.868 -0.059 0.000 0.962 37 T HN -0.023 nan 8.240 nan 0.000 0.609 38 R N 0.974 121.465 120.500 -0.015 0.000 2.640 38 R HA 0.340 4.680 4.340 -0.000 0.000 0.240 38 R C -1.201 175.168 176.300 0.114 0.000 1.519 38 R CA -0.524 55.619 56.100 0.071 0.000 1.570 38 R CB -0.757 29.496 30.300 -0.078 0.000 1.446 38 R HN 0.407 nan 8.270 nan 0.000 0.738 39 S N 0.984 116.781 115.700 0.162 0.000 2.622 39 S HA 0.376 4.846 4.470 -0.000 0.000 0.283 39 S C -0.038 174.680 174.600 0.198 0.000 1.197 39 S CA -0.838 57.448 58.200 0.143 0.000 1.146 39 S CB 1.512 64.763 63.200 0.086 0.000 1.007 39 S HN 0.528 nan 8.310 nan 0.000 0.478 40 R N 2.902 123.537 120.500 0.226 0.000 2.458 40 R HA 0.111 4.451 4.340 -0.000 0.000 0.303 40 R C 0.474 176.770 176.300 -0.008 0.000 1.013 40 R CA 0.163 56.306 56.100 0.071 0.000 1.026 40 R CB 0.155 30.492 30.300 0.062 0.000 0.948 40 R HN 0.775 nan 8.270 nan 0.000 0.417 41 T N 2.027 116.562 114.554 -0.032 0.000 2.934 41 T HA 0.076 4.426 4.350 -0.000 0.000 0.306 41 T C 1.392 176.079 174.700 -0.022 0.000 1.042 41 T CA -0.079 62.020 62.100 -0.001 0.000 1.145 41 T CB 1.510 70.385 68.868 0.013 0.000 0.982 41 T HN 0.669 nan 8.240 nan 0.000 0.544 42 A N 2.664 125.465 122.820 -0.033 0.000 1.898 42 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 42 A C 2.338 179.866 177.584 -0.093 0.000 1.181 42 A CA 1.129 53.130 52.037 -0.062 0.000 0.620 42 A CB -0.746 18.227 19.000 -0.044 0.000 0.819 42 A HN 0.935 nan 8.150 nan 0.000 0.442 43 E N -0.754 119.398 120.200 -0.079 0.000 2.119 43 E HA -0.290 4.060 4.350 -0.000 0.000 0.221 43 E C 1.806 178.198 176.600 -0.347 0.000 1.062 43 E CA 2.135 58.451 56.400 -0.140 0.000 0.894 43 E CB -0.778 28.904 29.700 -0.029 0.000 0.785 43 E HN 0.753 nan 8.360 nan 0.000 0.472 44 Y N 1.706 121.727 120.300 -0.465 0.000 2.070 44 Y HA -0.244 4.306 4.550 -0.000 0.000 0.280 44 Y C 2.522 178.291 175.900 -0.219 0.000 1.148 44 Y CA 2.339 60.123 58.100 -0.525 0.000 1.125 44 Y CB -0.692 37.715 38.460 -0.089 0.000 0.975 44 Y HN 0.011 nan 8.280 nan 0.000 0.492 45 K N 0.173 120.326 120.400 -0.412 0.000 2.015 45 K HA -0.272 4.048 4.320 -0.000 0.000 0.216 45 K C 2.289 178.717 176.600 -0.288 0.000 1.052 45 K CA 2.046 58.069 56.287 -0.440 0.000 0.937 45 K CB -0.661 31.686 32.500 -0.256 0.000 0.719 45 K HN 0.394 nan 8.250 nan 0.000 0.446 46 A N 0.620 123.323 122.820 -0.195 0.000 1.892 46 A HA -0.228 4.091 4.320 -0.000 0.000 0.218 46 A C 1.999 179.517 177.584 -0.111 0.000 1.188 46 A CA 1.866 53.824 52.037 -0.132 0.000 0.631 46 A CB -1.299 17.642 19.000 -0.100 0.000 0.822 46 A HN 0.800 nan 8.150 nan 0.000 0.447 47 W N 0.297 121.397 121.300 -0.333 0.000 2.354 47 W HA -0.130 4.530 4.660 -0.000 0.000 0.315 47 W C 1.767 178.205 176.519 -0.135 0.000 1.206 47 W CA 1.842 59.027 57.345 -0.266 0.000 1.290 47 W CB -0.565 28.605 29.460 -0.483 0.000 1.152 47 W HN 0.285 nan 8.180 nan 0.000 0.489 48 L N 0.898 121.859 121.223 -0.436 0.000 2.017 48 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 48 L C 2.420 178.979 176.870 -0.518 0.000 1.073 48 L CA 2.027 56.413 54.840 -0.758 0.000 0.745 48 L CB -1.113 40.769 42.059 -0.295 0.000 0.894 48 L HN 0.143 nan 8.230 nan 0.000 0.432 49 L N -0.803 120.221 121.223 -0.331 0.000 2.131 49 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 49 L C 2.492 179.280 176.870 -0.137 0.000 1.092 49 L CA 1.204 55.945 54.840 -0.165 0.000 0.759 49 L CB -1.537 40.468 42.059 -0.090 0.000 0.903 49 L HN 0.503 nan 8.230 nan 0.000 0.435 50 G N 0.439 109.113 108.800 -0.209 0.000 2.433 50 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.216 50 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.216 50 G C 1.583 176.368 174.900 -0.190 0.000 1.186 50 G CA 0.740 45.741 45.100 -0.166 0.000 0.779 50 G HN 0.214 nan 8.290 nan 0.000 0.543 51 L N 0.556 121.567 121.223 -0.354 0.000 1.970 51 L HA 0.007 4.347 4.340 -0.000 0.000 0.212 51 L C 2.855 179.681 176.870 -0.073 0.000 1.071 51 L CA 1.472 56.157 54.840 -0.259 0.000 0.751 51 L CB -0.491 41.264 42.059 -0.506 0.000 0.889 51 L HN 0.220 nan 8.230 nan 0.000 0.432 52 L N -0.855 120.293 121.223 -0.126 0.000 2.013 52 L HA -0.299 4.041 4.340 -0.000 0.000 0.212 52 L C 2.814 179.781 176.870 0.162 0.000 1.073 52 L CA 1.856 56.710 54.840 0.023 0.000 0.753 52 L CB -0.568 41.440 42.059 -0.085 0.000 0.890 52 L HN 0.287 nan 8.230 nan 0.000 0.432 53 R N -1.005 119.575 120.500 0.133 0.000 2.093 53 R HA -0.118 4.222 4.340 -0.000 0.000 0.224 53 R C 2.364 178.679 176.300 0.025 0.000 1.101 53 R CA 0.670 56.827 56.100 0.095 0.000 0.979 53 R CB -0.147 30.182 30.300 0.047 0.000 0.877 53 R HN 0.371 nan 8.270 nan 0.000 0.441 54 Q N 0.003 119.783 119.800 -0.033 0.000 2.170 54 Q HA -0.168 4.172 4.340 -0.000 0.000 0.203 54 Q C 0.740 176.655 176.000 -0.142 0.000 0.976 54 Q CA 1.557 57.291 55.803 -0.115 0.000 0.858 54 Q CB 0.120 28.745 28.738 -0.188 0.000 0.907 54 Q HN 0.558 nan 8.270 nan 0.000 0.433 55 H N -1.629 117.444 119.070 0.005 0.000 2.533 55 H HA 0.157 4.713 4.556 -0.000 0.000 0.271 55 H C 0.841 176.192 175.328 0.038 0.000 1.000 55 H CA 0.369 56.428 56.048 0.019 0.000 1.149 55 H CB 0.264 30.035 29.762 0.016 0.000 1.375 55 H HN 0.484 nan 8.280 nan 0.000 0.582 56 G N 0.520 109.399 108.800 0.131 0.000 2.225 56 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.267 56 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.267 56 G C 0.153 175.144 174.900 0.151 0.000 1.024 56 G CA 0.268 45.432 45.100 0.107 0.000 0.784 56 G HN 0.429 nan 8.290 nan 0.000 0.507 57 C N -1.398 118.029 119.300 0.211 0.000 2.605 57 C HA 0.650 5.110 4.460 -0.000 0.000 0.404 57 C C 1.357 176.572 174.990 0.376 0.000 1.284 57 C CA 0.674 59.846 59.018 0.257 0.000 2.199 57 C CB 1.152 29.023 27.740 0.218 0.000 2.647 57 C HN 0.671 nan 8.230 nan 0.000 0.604 58 H N -0.471 118.743 119.070 0.239 0.000 2.237 58 H HA 0.260 4.816 4.556 -0.000 0.000 0.187 58 H C 0.571 176.068 175.328 0.282 0.000 0.879 58 H CA -0.004 56.185 56.048 0.235 0.000 0.932 58 H CB 0.226 30.031 29.762 0.071 0.000 1.159 58 H HN 0.534 nan 8.280 nan 0.000 0.388 59 R N 1.750 122.369 120.500 0.199 0.000 2.210 59 R HA 0.418 4.758 4.340 -0.000 0.000 0.338 59 R C -1.141 175.349 176.300 0.316 0.000 1.062 59 R CA -0.313 55.913 56.100 0.210 0.000 0.902 59 R CB 1.053 31.490 30.300 0.228 0.000 1.050 59 R HN 0.032 nan 8.270 nan 0.000 0.461 60 V N 5.096 125.136 119.914 0.210 0.000 2.628 60 V HA 0.376 4.496 4.120 -0.000 0.000 0.306 60 V C -0.712 175.265 176.094 -0.197 0.000 1.045 60 V CA -0.980 61.343 62.300 0.038 0.000 0.905 60 V CB 1.995 33.765 31.823 -0.088 0.000 0.997 60 V HN 0.486 nan 8.190 nan 0.000 0.436 61 L N 3.582 124.542 121.223 -0.439 0.000 2.319 61 L HA 0.629 4.969 4.340 -0.000 0.000 0.281 61 L C -0.684 176.049 176.870 -0.228 0.000 1.005 61 L CA 0.011 54.480 54.840 -0.618 0.000 0.828 61 L CB 1.448 42.812 42.059 -1.159 0.000 1.227 61 L HN 0.698 nan 8.230 nan 0.000 0.415 62 D N 3.433 123.772 120.400 -0.102 0.000 2.317 62 D HA 0.220 4.860 4.640 -0.000 0.000 0.234 62 D C 0.607 176.946 176.300 0.065 0.000 1.112 62 D CA -0.172 53.839 54.000 0.017 0.000 0.840 62 D CB 1.657 42.500 40.800 0.072 0.000 1.078 62 D HN 0.391 nan 8.370 nan 0.000 0.486 63 V N 1.768 121.767 119.914 0.141 0.000 3.483 63 V HA 0.589 4.709 4.120 -0.000 0.000 0.301 63 V C 0.655 176.972 176.094 0.372 0.000 1.389 63 V CA 0.392 62.844 62.300 0.253 0.000 1.101 63 V CB 0.048 32.095 31.823 0.374 0.000 0.971 63 V HN 0.510 nan 8.190 nan 0.000 0.434 64 A N -1.030 121.968 122.820 0.298 0.000 3.045 64 A HA 0.377 4.697 4.320 -0.000 0.000 0.244 64 A C 1.216 178.915 177.584 0.192 0.000 0.917 64 A CA 0.438 52.648 52.037 0.290 0.000 1.075 64 A CB -0.358 18.907 19.000 0.442 0.000 1.202 64 A HN 0.454 nan 8.150 nan 0.000 0.486 65 C N -0.046 119.345 119.300 0.152 0.000 2.294 65 C HA 0.011 4.471 4.460 -0.000 0.000 0.265 65 C C 2.403 177.483 174.990 0.150 0.000 1.115 65 C CA 2.719 61.829 59.018 0.152 0.000 1.809 65 C CB -1.126 26.690 27.740 0.126 0.000 2.010 65 C HN 2.260 nan 8.230 nan 0.000 0.425 66 G N -1.095 107.784 108.800 0.132 0.000 2.550 66 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.277 66 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.277 66 G C 0.824 175.803 174.900 0.131 0.000 1.190 66 G CA 1.528 46.704 45.100 0.127 0.000 0.971 66 G HN 1.598 nan 8.290 nan 0.000 0.559 67 T N -1.159 113.450 114.554 0.092 0.000 3.194 67 T HA 0.450 4.800 4.350 -0.000 0.000 0.251 67 T C 2.272 177.083 174.700 0.186 0.000 1.132 67 T CA 1.489 63.665 62.100 0.127 0.000 1.028 67 T CB -0.114 68.749 68.868 -0.009 0.000 0.976 67 T HN 2.769 nan 8.240 nan 0.000 0.535 68 G N 0.960 109.881 108.800 0.202 0.000 2.148 68 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.254 68 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.254 68 G C 0.919 175.947 174.900 0.214 0.000 0.981 68 G CA 0.455 45.746 45.100 0.319 0.000 0.670 68 G HN 1.105 nan 8.290 nan 0.000 0.528 69 V N -1.998 117.974 119.914 0.097 0.000 2.407 69 V HA -0.108 4.012 4.120 -0.000 0.000 0.248 69 V C 2.273 178.472 176.094 0.175 0.000 1.055 69 V CA 2.396 64.740 62.300 0.073 0.000 1.049 69 V CB -0.413 31.329 31.823 -0.134 0.000 0.662 69 V HN 0.309 nan 8.190 nan 0.000 0.455 70 D N 0.721 121.249 120.400 0.212 0.000 2.123 70 D HA -0.073 4.566 4.640 -0.000 0.000 0.200 70 D C 2.483 178.803 176.300 0.032 0.000 0.976 70 D CA 1.700 55.820 54.000 0.201 0.000 0.831 70 D CB -0.218 40.723 40.800 0.236 0.000 0.974 70 D HN 0.487 nan 8.370 nan 0.000 0.469 71 S N 0.865 116.582 115.700 0.029 0.000 2.359 71 S HA -0.146 4.323 4.470 -0.000 0.000 0.223 71 S C 2.233 176.588 174.600 -0.408 0.000 1.039 71 S CA 0.684 58.819 58.200 -0.108 0.000 1.042 71 S CB -0.321 62.982 63.200 0.171 0.000 0.915 71 S HN 0.236 nan 8.310 nan 0.000 0.439 72 I N 1.321 121.668 120.570 -0.371 0.000 2.194 72 I HA -0.270 3.900 4.170 -0.000 0.000 0.246 72 I C 2.551 178.530 176.117 -0.231 0.000 1.093 72 I CA 1.297 62.358 61.300 -0.399 0.000 1.355 72 I CB -0.311 37.658 38.000 -0.052 0.000 1.046 72 I HN 0.339 nan 8.210 nan 0.000 0.413 73 M N 0.350 119.879 119.600 -0.118 0.000 2.117 73 M HA -0.223 4.257 4.480 -0.000 0.000 0.262 73 M C 2.301 178.523 176.300 -0.131 0.000 1.065 73 M CA 1.967 57.213 55.300 -0.090 0.000 1.114 73 M CB -0.079 32.472 32.600 -0.082 0.000 1.361 73 M HN 0.245 nan 8.290 nan 0.000 0.408 74 L N -0.952 120.151 121.223 -0.200 0.000 2.044 74 L HA -0.165 4.175 4.340 -0.000 0.000 0.205 74 L C 2.394 179.192 176.870 -0.120 0.000 1.075 74 L CA 0.681 55.417 54.840 -0.173 0.000 0.747 74 L CB -0.951 40.908 42.059 -0.334 0.000 0.903 74 L HN 0.107 nan 8.230 nan 0.000 0.435 75 V N 0.315 119.990 119.914 -0.398 0.000 2.222 75 V HA -0.392 3.728 4.120 -0.000 0.000 0.252 75 V C 2.437 178.314 176.094 -0.363 0.000 1.060 75 V CA 2.313 64.266 62.300 -0.578 0.000 1.027 75 V CB -0.689 30.351 31.823 -1.305 0.000 0.644 75 V HN 0.467 nan 8.190 nan 0.000 0.448 76 E N -0.407 119.629 120.200 -0.273 0.000 2.070 76 E HA -0.236 4.114 4.350 -0.000 0.000 0.197 76 E C 2.095 178.683 176.600 -0.018 0.000 1.004 76 E CA 1.388 57.761 56.400 -0.045 0.000 0.805 76 E CB -0.165 29.559 29.700 0.041 0.000 0.744 76 E HN 0.561 nan 8.360 nan 0.000 0.451 77 E N -0.844 119.363 120.200 0.011 0.000 2.511 77 E HA -0.024 4.326 4.350 -0.000 0.000 0.196 77 E C 1.072 177.659 176.600 -0.023 0.000 1.066 77 E CA 0.718 57.147 56.400 0.049 0.000 0.871 77 E CB 0.598 30.401 29.700 0.171 0.000 0.863 77 E HN 0.453 nan 8.360 nan 0.000 0.520 78 G N 0.632 109.411 108.800 -0.035 0.000 2.176 78 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.232 78 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.232 78 G C 0.186 175.009 174.900 -0.127 0.000 0.986 78 G CA -0.160 44.883 45.100 -0.095 0.000 0.643 78 G HN 0.211 nan 8.290 nan 0.000 0.522 79 F N 1.647 121.525 119.950 -0.119 0.000 2.485 79 F HA 0.505 5.032 4.527 -0.000 0.000 0.327 79 F C 1.339 176.952 175.800 -0.311 0.000 1.203 79 F CA 0.627 58.482 58.000 -0.241 0.000 1.295 79 F CB 0.996 39.870 39.000 -0.210 0.000 1.191 79 F HN 0.193 nan 8.300 nan 0.000 0.588 80 S N 1.986 117.505 115.700 -0.301 0.000 2.438 80 S HA 0.593 5.063 4.470 -0.000 0.000 0.316 80 S C -1.095 173.503 174.600 -0.004 0.000 1.084 80 S CA -0.658 57.463 58.200 -0.132 0.000 1.107 80 S CB 1.015 64.142 63.200 -0.121 0.000 0.981 80 S HN 0.715 nan 8.310 nan 0.000 0.466 81 V N 6.022 125.969 119.914 0.055 0.000 2.588 81 V HA 0.662 4.782 4.120 -0.000 0.000 0.304 81 V C -0.877 175.359 176.094 0.236 0.000 1.042 81 V CA -0.958 61.397 62.300 0.092 0.000 0.877 81 V CB 1.772 33.580 31.823 -0.024 0.000 0.996 81 V HN 1.060 nan 8.190 nan 0.000 0.425 82 M N 5.600 125.294 119.600 0.157 0.000 2.205 82 M HA 0.627 5.107 4.480 -0.000 0.000 0.344 82 M C -0.771 175.571 176.300 0.069 0.000 1.085 82 M CA -0.083 55.299 55.300 0.137 0.000 1.001 82 M CB 1.627 34.305 32.600 0.131 0.000 1.626 82 M HN 0.824 nan 8.290 nan 0.000 0.442 83 S N 4.483 120.259 115.700 0.126 0.000 2.502 83 S HA 0.756 5.226 4.470 -0.000 0.000 0.304 83 S C -0.704 173.921 174.600 0.041 0.000 1.097 83 S CA -0.864 57.411 58.200 0.124 0.000 1.045 83 S CB 1.687 65.062 63.200 0.292 0.000 1.019 83 S HN 0.640 nan 8.310 nan 0.000 0.481 84 V N -0.575 119.363 119.914 0.040 0.000 3.040 84 V HA 0.859 4.978 4.120 -0.000 0.000 0.312 84 V C -1.093 175.009 176.094 0.013 0.000 1.115 84 V CA -0.678 61.630 62.300 0.014 0.000 0.998 84 V CB 2.185 34.019 31.823 0.018 0.000 1.042 84 V HN 0.825 nan 8.190 nan 0.000 0.433 85 D N 0.692 121.075 120.400 -0.027 0.000 2.599 85 D HA 0.661 5.301 4.640 -0.000 0.000 0.252 85 D C 0.166 176.401 176.300 -0.108 0.000 1.232 85 D CA 0.077 54.033 54.000 -0.072 0.000 0.819 85 D CB 2.668 43.457 40.800 -0.018 0.000 1.401 85 D HN 0.864 nan 8.370 nan 0.000 0.429 86 A N 0.610 123.326 122.820 -0.174 0.000 2.275 86 A HA 0.180 4.500 4.320 -0.000 0.000 0.212 86 A C 0.680 178.210 177.584 -0.090 0.000 1.201 86 A CA 0.266 52.216 52.037 -0.145 0.000 0.843 86 A CB 0.100 18.975 19.000 -0.208 0.000 0.873 86 A HN 0.188 nan 8.150 nan 0.000 0.492 87 S N 0.078 115.744 115.700 -0.056 0.000 2.448 87 S HA 0.315 4.785 4.470 -0.000 0.000 0.320 87 S C -0.022 174.588 174.600 0.017 0.000 1.071 87 S CA -0.622 57.571 58.200 -0.011 0.000 1.113 87 S CB 0.507 63.725 63.200 0.031 0.000 0.972 87 S HN 0.282 nan 8.310 nan 0.000 0.465 88 D N 4.032 124.433 120.400 0.003 0.000 2.178 88 D HA -0.064 4.575 4.640 -0.000 0.000 0.201 88 D C 1.622 177.946 176.300 0.040 0.000 0.980 88 D CA 1.059 55.060 54.000 0.003 0.000 0.842 88 D CB 0.098 40.888 40.800 -0.018 0.000 0.948 88 D HN 0.639 nan 8.370 nan 0.000 0.472 89 K N -0.268 120.183 120.400 0.085 0.000 2.057 89 K HA -0.046 4.274 4.320 -0.000 0.000 0.207 89 K C 2.055 178.840 176.600 0.309 0.000 1.049 89 K CA 1.028 57.426 56.287 0.184 0.000 0.931 89 K CB 0.113 32.736 32.500 0.206 0.000 0.714 89 K HN 0.100 nan 8.250 nan 0.000 0.440 90 M N -0.244 119.519 119.600 0.272 0.000 2.325 90 M HA -0.018 4.462 4.480 -0.000 0.000 0.265 90 M C 1.997 178.433 176.300 0.227 0.000 1.094 90 M CA 0.837 56.320 55.300 0.305 0.000 1.161 90 M CB -0.071 32.670 32.600 0.236 0.000 1.358 90 M HN 0.084 nan 8.290 nan 0.000 0.446 91 L N 0.714 122.006 121.223 0.115 0.000 2.127 91 L HA -0.240 4.100 4.340 -0.000 0.000 0.211 91 L C 2.548 179.427 176.870 0.015 0.000 1.089 91 L CA 1.236 56.106 54.840 0.050 0.000 0.757 91 L CB -0.697 41.359 42.059 -0.006 0.000 0.899 91 L HN 0.351 nan 8.230 nan 0.000 0.434 92 K N -0.032 120.355 120.400 -0.021 0.000 2.071 92 K HA -0.291 4.029 4.320 -0.000 0.000 0.217 92 K C 2.093 178.582 176.600 -0.185 0.000 1.054 92 K CA 2.345 58.530 56.287 -0.169 0.000 0.937 92 K CB -0.358 31.945 32.500 -0.329 0.000 0.719 92 K HN 0.196 nan 8.250 nan 0.000 0.454 93 Y N -0.178 120.134 120.300 0.021 0.000 2.242 93 Y HA -0.087 4.463 4.550 -0.000 0.000 0.291 93 Y C 2.361 178.304 175.900 0.072 0.000 1.137 93 Y CA 1.071 59.190 58.100 0.032 0.000 1.181 93 Y CB -0.375 38.088 38.460 0.005 0.000 0.989 93 Y HN 0.239 nan 8.280 nan 0.000 0.527 94 A N 0.087 123.027 122.820 0.200 0.000 1.873 94 A HA -0.118 4.202 4.320 -0.000 0.000 0.215 94 A C 2.198 179.809 177.584 0.046 0.000 1.186 94 A CA 1.349 53.503 52.037 0.194 0.000 0.616 94 A CB -1.083 17.995 19.000 0.128 0.000 0.823 94 A HN 0.437 nan 8.150 nan 0.000 0.442 95 L N -0.391 120.800 121.223 -0.053 0.000 2.042 95 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 95 L C 2.663 179.565 176.870 0.054 0.000 1.076 95 L CA 1.978 56.774 54.840 -0.073 0.000 0.749 95 L CB -0.392 41.609 42.059 -0.096 0.000 0.893 95 L HN 0.435 nan 8.230 nan 0.000 0.432 96 K N 0.033 120.467 120.400 0.056 0.000 2.057 96 K HA -0.256 4.064 4.320 -0.000 0.000 0.207 96 K C 2.090 178.807 176.600 0.195 0.000 1.049 96 K CA 1.741 58.088 56.287 0.100 0.000 0.931 96 K CB 0.101 32.610 32.500 0.015 0.000 0.714 96 K HN 0.124 nan 8.250 nan 0.000 0.440 97 E N 0.977 121.307 120.200 0.216 0.000 2.072 97 E HA -0.156 4.193 4.350 -0.000 0.000 0.190 97 E C 2.019 178.776 176.600 0.261 0.000 0.982 97 E CA 1.233 57.774 56.400 0.234 0.000 0.803 97 E CB -0.102 29.778 29.700 0.301 0.000 0.755 97 E HN 0.214 nan 8.360 nan 0.000 0.453 98 R N -0.311 120.438 120.500 0.415 0.000 2.083 98 R HA -0.166 4.174 4.340 -0.000 0.000 0.237 98 R C 2.364 178.831 176.300 0.277 0.000 1.137 98 R CA 1.773 58.166 56.100 0.489 0.000 0.951 98 R CB -0.763 29.744 30.300 0.345 0.000 0.851 98 R HN 0.485 nan 8.270 nan 0.000 0.434 99 W N 1.607 122.952 121.300 0.076 0.000 2.358 99 W HA -0.172 4.488 4.660 -0.000 0.000 0.303 99 W C 1.089 177.617 176.519 0.014 0.000 1.208 99 W CA 1.133 58.499 57.345 0.034 0.000 1.274 99 W CB -0.414 29.050 29.460 0.006 0.000 1.138 99 W HN 0.181 nan 8.180 nan 0.000 0.515 100 N N 0.800 119.521 118.700 0.035 0.000 2.205 100 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 100 N C 1.278 176.662 175.510 -0.210 0.000 1.015 100 N CA 1.313 54.308 53.050 -0.091 0.000 0.862 100 N CB -0.410 38.090 38.487 0.023 0.000 0.986 100 N HN 0.298 nan 8.380 nan 0.000 0.429 101 R N 0.672 121.038 120.500 -0.224 0.000 2.552 101 R HA 0.176 4.516 4.340 -0.000 0.000 0.314 101 R C 1.505 177.671 176.300 -0.223 0.000 1.041 101 R CA -0.190 55.706 56.100 -0.341 0.000 1.076 101 R CB 0.404 30.243 30.300 -0.768 0.000 1.290 101 R HN 0.226 nan 8.270 nan 0.000 0.563 102 R N 1.485 121.851 120.500 -0.224 0.000 2.237 102 R HA -0.069 4.271 4.340 -0.000 0.000 0.219 102 R C 0.779 177.019 176.300 -0.100 0.000 1.080 102 R CA 1.211 57.221 56.100 -0.151 0.000 0.995 102 R CB 0.117 30.189 30.300 -0.380 0.000 0.875 102 R HN 0.051 nan 8.270 nan 0.000 0.462 103 K N 0.822 121.144 120.400 -0.130 0.000 2.305 103 K HA 0.025 4.345 4.320 -0.000 0.000 0.199 103 K C -0.088 176.503 176.600 -0.015 0.000 1.047 103 K CA 0.473 56.713 56.287 -0.078 0.000 0.976 103 K CB 0.193 32.635 32.500 -0.097 0.000 0.765 103 K HN 0.394 nan 8.250 nan 0.000 0.474 104 E N 2.236 122.440 120.200 0.006 0.000 2.257 104 E HA 0.019 4.369 4.350 -0.000 0.000 0.278 104 E C -2.017 174.678 176.600 0.158 0.000 1.049 104 E CA -1.805 54.645 56.400 0.083 0.000 0.876 104 E CB 0.905 30.671 29.700 0.109 0.000 1.035 104 E HN -0.061 nan 8.360 nan 0.000 0.419 105 P HA -0.171 nan 4.420 nan 0.000 0.215 105 P C 1.082 178.459 177.300 0.128 0.000 1.157 105 P CA 0.977 64.140 63.100 0.105 0.000 0.859 105 P CB 0.218 31.958 31.700 0.068 0.000 0.786 106 S N -0.234 115.534 115.700 0.113 0.000 2.457 106 S HA -0.283 4.187 4.470 -0.000 0.000 0.269 106 S C 1.704 176.323 174.600 0.033 0.000 1.139 106 S CA 1.969 60.204 58.200 0.058 0.000 1.176 106 S CB -2.000 61.228 63.200 0.046 0.000 1.088 106 S HN 0.109 nan 8.310 nan 0.000 0.443 107 F N 1.530 121.536 119.950 0.093 0.000 2.456 107 F HA 0.077 4.604 4.527 -0.000 0.000 0.298 107 F C 2.321 178.256 175.800 0.224 0.000 1.104 107 F CA 0.718 58.832 58.000 0.190 0.000 1.435 107 F CB -0.342 38.759 39.000 0.169 0.000 1.078 107 F HN 0.126 nan 8.300 nan 0.000 0.546 108 D N 0.061 120.642 120.400 0.301 0.000 2.178 108 D HA -0.152 4.488 4.640 -0.000 0.000 0.201 108 D C 1.264 177.676 176.300 0.186 0.000 0.980 108 D CA 1.090 55.213 54.000 0.204 0.000 0.842 108 D CB -0.116 40.763 40.800 0.133 0.000 0.948 108 D HN 0.027 nan 8.370 nan 0.000 0.472 109 N N -0.263 118.543 118.700 0.176 0.000 2.295 109 N HA 0.030 4.770 4.740 -0.000 0.000 0.221 109 N C -0.792 174.845 175.510 0.211 0.000 1.129 109 N CA -0.197 52.946 53.050 0.155 0.000 0.836 109 N CB -0.001 38.553 38.487 0.111 0.000 1.040 109 N HN 0.269 nan 8.380 nan 0.000 0.494 110 W N 1.857 123.164 121.300 0.011 0.000 2.351 110 W HA 0.376 5.036 4.660 -0.000 0.000 0.311 110 W C -0.755 175.789 176.519 0.042 0.000 1.168 110 W CA -0.889 56.448 57.345 -0.013 0.000 1.200 110 W CB 0.571 29.999 29.460 -0.053 0.000 1.221 110 W HN -0.338 nan 8.180 nan 0.000 0.519 111 V N 9.062 129.070 119.914 0.157 0.000 2.347 111 V HA 0.373 4.493 4.120 -0.000 0.000 0.280 111 V C 0.001 175.977 176.094 -0.195 0.000 1.021 111 V CA -0.813 61.468 62.300 -0.032 0.000 0.847 111 V CB 0.928 32.793 31.823 0.069 0.000 0.990 111 V HN 0.348 nan 8.190 nan 0.000 0.444 112 I N 4.484 124.869 120.570 -0.309 0.000 2.406 112 I HA 0.684 4.853 4.170 -0.000 0.000 0.290 112 I C -0.240 175.786 176.117 -0.153 0.000 0.999 112 I CA -0.181 60.929 61.300 -0.317 0.000 1.124 112 I CB 1.956 39.642 38.000 -0.523 0.000 1.289 112 I HN 0.598 nan 8.210 nan 0.000 0.441 113 E N 3.782 123.929 120.200 -0.089 0.000 2.445 113 E HA 0.399 4.749 4.350 -0.000 0.000 0.279 113 E C -1.510 175.069 176.600 -0.035 0.000 1.018 113 E CA -0.725 55.646 56.400 -0.049 0.000 0.816 113 E CB 1.797 31.487 29.700 -0.015 0.000 1.356 113 E HN 0.428 nan 8.360 nan 0.000 0.462 114 E N 0.335 120.518 120.200 -0.028 0.000 2.249 114 E HA 0.696 5.046 4.350 -0.000 0.000 0.280 114 E C -1.159 175.428 176.600 -0.021 0.000 1.016 114 E CA -0.711 55.671 56.400 -0.031 0.000 0.830 114 E CB 1.594 31.274 29.700 -0.033 0.000 1.081 114 E HN 0.403 nan 8.360 nan 0.000 0.395 115 A N 3.656 126.452 122.820 -0.039 0.000 2.566 115 A HA 0.382 4.702 4.320 -0.000 0.000 0.297 115 A C -1.292 176.236 177.584 -0.093 0.000 1.059 115 A CA -0.827 51.191 52.037 -0.030 0.000 0.691 115 A CB 1.581 20.590 19.000 0.015 0.000 1.282 115 A HN 0.561 nan 8.150 nan 0.000 0.401 116 N N 1.386 120.052 118.700 -0.056 0.000 2.399 116 N HA 0.225 4.965 4.740 -0.000 0.000 0.295 116 N C 0.347 175.884 175.510 0.044 0.000 1.048 116 N CA -0.506 52.490 53.050 -0.090 0.000 0.886 116 N CB 0.855 39.321 38.487 -0.035 0.000 1.185 116 N HN 0.737 nan 8.380 nan 0.000 0.487 117 W N 2.556 123.896 121.300 0.067 0.000 2.342 117 W HA -0.073 4.587 4.660 -0.000 0.000 0.297 117 W C 1.693 178.254 176.519 0.071 0.000 1.213 117 W CA 0.454 57.850 57.345 0.086 0.000 1.251 117 W CB -0.526 29.007 29.460 0.122 0.000 1.136 117 W HN 0.557 nan 8.180 nan 0.000 0.526 118 L N 0.075 121.457 121.223 0.266 0.000 2.465 118 L HA -0.061 4.279 4.340 -0.000 0.000 0.224 118 L C 1.710 178.652 176.870 0.119 0.000 1.145 118 L CA 1.616 56.559 54.840 0.171 0.000 0.834 118 L CB -0.786 41.347 42.059 0.123 0.000 0.944 118 L HN -0.025 nan 8.230 nan 0.000 0.451 119 T N -5.488 109.134 114.554 0.114 0.000 3.275 119 T HA 0.127 4.477 4.350 -0.000 0.000 0.298 119 T C 1.223 175.978 174.700 0.092 0.000 0.988 119 T CA -0.349 61.800 62.100 0.081 0.000 0.936 119 T CB 0.147 69.046 68.868 0.052 0.000 1.159 119 T HN -0.040 nan 8.240 nan 0.000 0.519 120 L N 3.482 124.785 121.223 0.134 0.000 2.089 120 L HA -0.141 4.199 4.340 -0.000 0.000 0.213 120 L C 2.137 179.073 176.870 0.110 0.000 1.079 120 L CA 2.433 57.359 54.840 0.142 0.000 0.758 120 L CB -0.530 41.654 42.059 0.209 0.000 0.891 120 L HN 0.519 nan 8.230 nan 0.000 0.433 121 D N -1.352 119.102 120.400 0.090 0.000 2.264 121 D HA -0.215 4.425 4.640 -0.000 0.000 0.208 121 D C 1.481 177.820 176.300 0.064 0.000 0.966 121 D CA 1.198 55.242 54.000 0.072 0.000 0.864 121 D CB -0.203 40.628 40.800 0.051 0.000 0.933 121 D HN 0.430 nan 8.370 nan 0.000 0.499 122 K N -0.699 119.738 120.400 0.061 0.000 2.402 122 K HA 0.093 4.413 4.320 -0.000 0.000 0.204 122 K C 0.399 177.028 176.600 0.049 0.000 1.056 122 K CA -0.092 56.224 56.287 0.048 0.000 1.069 122 K CB 1.001 33.524 32.500 0.038 0.000 0.888 122 K HN -0.085 nan 8.250 nan 0.000 0.546 123 D N 0.294 120.730 120.400 0.060 0.000 2.379 123 D HA 0.033 4.673 4.640 -0.000 0.000 0.218 123 D C -0.018 176.324 176.300 0.070 0.000 1.006 123 D CA 0.561 54.594 54.000 0.055 0.000 0.893 123 D CB 0.859 41.691 40.800 0.053 0.000 1.019 123 D HN -0.187 nan 8.370 nan 0.000 0.503 124 V N 1.877 121.848 119.914 0.096 0.000 2.448 124 V HA 0.296 4.416 4.120 -0.000 0.000 0.295 124 V C -0.077 176.095 176.094 0.131 0.000 1.025 124 V CA -0.653 61.726 62.300 0.132 0.000 0.859 124 V CB 2.141 34.072 31.823 0.179 0.000 0.988 124 V HN -0.018 nan 8.190 nan 0.000 0.431 125 L N 4.630 125.922 121.223 0.115 0.000 2.387 125 L HA 0.186 4.526 4.340 -0.000 0.000 0.267 125 L C 1.604 178.515 176.870 0.069 0.000 1.197 125 L CA -0.017 54.870 54.840 0.078 0.000 1.070 125 L CB 0.852 42.941 42.059 0.050 0.000 1.349 125 L HN 0.868 nan 8.230 nan 0.000 0.422 126 S N 0.634 116.388 115.700 0.089 0.000 2.660 126 S HA 0.046 4.516 4.470 -0.000 0.000 0.228 126 S C 1.454 175.991 174.600 -0.104 0.000 0.966 126 S CA 0.119 58.351 58.200 0.054 0.000 0.940 126 S CB -0.325 62.977 63.200 0.169 0.000 0.773 126 S HN 0.849 nan 8.310 nan 0.000 0.535 127 G N 2.471 111.229 108.800 -0.070 0.000 2.684 127 G HA2 -0.440 3.520 3.960 -0.000 0.000 0.332 127 G HA3 -0.440 3.520 3.960 -0.000 0.000 0.332 127 G C 0.537 175.395 174.900 -0.070 0.000 1.306 127 G CA 0.716 45.768 45.100 -0.080 0.000 1.002 127 G HN 0.475 nan 8.290 nan 0.000 0.545 128 D N 2.458 122.805 120.400 -0.089 0.000 2.317 128 D HA 0.324 4.964 4.640 -0.000 0.000 0.211 128 D C 1.275 177.544 176.300 -0.051 0.000 0.966 128 D CA 2.209 56.176 54.000 -0.055 0.000 0.876 128 D CB -0.210 40.564 40.800 -0.043 0.000 0.927 128 D HN 1.574 nan 8.370 nan 0.000 0.519 129 G N -0.789 107.940 108.800 -0.119 0.000 2.357 129 G HA2 0.012 3.972 3.960 -0.000 0.000 0.643 129 G HA3 0.012 3.972 3.960 -0.000 0.000 0.643 129 G C -1.231 173.568 174.900 -0.169 0.000 1.358 129 G CA -0.942 44.125 45.100 -0.055 0.000 0.986 129 G HN 0.042 nan 8.290 nan 0.000 0.620 130 F N 0.313 120.300 119.950 0.061 0.000 2.425 130 F HA 0.452 4.979 4.527 -0.000 0.000 0.331 130 F C 1.424 177.263 175.800 0.066 0.000 1.085 130 F CA -0.419 57.620 58.000 0.065 0.000 1.028 130 F CB 1.639 40.677 39.000 0.063 0.000 1.177 130 F HN 0.435 nan 8.300 nan 0.000 0.487 131 D N 1.320 121.877 120.400 0.262 0.000 2.144 131 D HA 0.007 4.647 4.640 -0.000 0.000 0.199 131 D C 0.330 176.723 176.300 0.154 0.000 0.984 131 D CA 1.207 55.316 54.000 0.181 0.000 0.834 131 D CB 0.031 40.944 40.800 0.188 0.000 0.955 131 D HN 0.393 nan 8.370 nan 0.000 0.465 132 A N -0.147 122.771 122.820 0.164 0.000 2.455 132 A HA 0.553 4.872 4.320 -0.000 0.000 0.300 132 A C -1.123 176.499 177.584 0.063 0.000 1.040 132 A CA -0.585 51.504 52.037 0.086 0.000 0.697 132 A CB 1.974 20.985 19.000 0.018 0.000 1.265 132 A HN -0.096 nan 8.150 nan 0.000 0.407 133 V N 3.862 123.813 119.914 0.062 0.000 2.384 133 V HA 0.519 4.639 4.120 -0.000 0.000 0.287 133 V C -0.089 176.029 176.094 0.041 0.000 1.020 133 V CA -0.287 62.027 62.300 0.023 0.000 0.850 133 V CB 1.156 33.014 31.823 0.057 0.000 0.987 133 V HN 0.829 nan 8.190 nan 0.000 0.436 134 I N 2.300 122.884 120.570 0.024 0.000 2.562 134 I HA 0.795 4.965 4.170 -0.000 0.000 0.301 134 I C -0.557 175.620 176.117 0.101 0.000 1.003 134 I CA -0.359 60.982 61.300 0.069 0.000 1.127 134 I CB 1.947 39.979 38.000 0.053 0.000 1.304 134 I HN 0.632 nan 8.210 nan 0.000 0.446 135 C N 7.434 126.810 119.300 0.127 0.000 3.362 135 C HA 0.595 5.055 4.460 -0.000 0.000 0.276 135 C C -0.512 174.556 174.990 0.129 0.000 1.102 135 C CA -0.402 58.710 59.018 0.157 0.000 1.361 135 C CB -0.858 26.968 27.740 0.143 0.000 1.822 135 C HN 0.865 nan 8.230 nan 0.000 0.538 136 L N 3.040 124.305 121.223 0.069 0.000 2.299 136 L HA 0.783 5.123 4.340 -0.000 0.000 0.268 136 L C 1.343 178.109 176.870 -0.172 0.000 1.012 136 L CA 0.000 54.789 54.840 -0.085 0.000 0.816 136 L CB 0.844 42.760 42.059 -0.238 0.000 1.355 136 L HN 0.706 nan 8.230 nan 0.000 0.457 137 G N 1.195 109.725 108.800 -0.449 0.000 2.295 137 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.287 137 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.287 137 G C 0.509 175.510 174.900 0.169 0.000 1.055 137 G CA 0.782 45.770 45.100 -0.186 0.000 0.922 137 G HN 0.849 nan 8.290 nan 0.000 0.503 138 N N -1.728 117.111 118.700 0.233 0.000 2.714 138 N HA -0.217 4.523 4.740 -0.000 0.000 0.250 138 N C 1.462 177.049 175.510 0.128 0.000 1.117 138 N CA 1.794 54.997 53.050 0.256 0.000 0.719 138 N CB -1.238 37.427 38.487 0.296 0.000 1.081 138 N HN 0.609 nan 8.380 nan 0.000 0.557 139 S N -1.151 114.587 115.700 0.063 0.000 2.428 139 S HA 0.014 4.484 4.470 -0.000 0.000 0.230 139 S C 1.275 175.921 174.600 0.077 0.000 1.014 139 S CA 0.703 58.813 58.200 -0.150 0.000 0.957 139 S CB -0.204 63.123 63.200 0.212 0.000 0.784 139 S HN 0.523 nan 8.310 nan 0.000 0.499 140 F N 2.501 122.469 119.950 0.031 0.000 2.293 140 F HA 0.049 4.576 4.527 -0.000 0.000 0.300 140 F C 2.084 177.942 175.800 0.097 0.000 1.086 140 F CA 0.730 58.678 58.000 -0.088 0.000 1.375 140 F CB -0.323 38.524 39.000 -0.256 0.000 1.045 140 F HN 0.186 nan 8.300 nan 0.000 0.516 141 A N -1.076 121.894 122.820 0.251 0.000 2.239 141 A HA -0.124 4.196 4.320 -0.000 0.000 0.209 141 A C 1.635 179.453 177.584 0.390 0.000 1.171 141 A CA 1.101 53.382 52.037 0.406 0.000 0.768 141 A CB -1.377 17.982 19.000 0.598 0.000 0.790 141 A HN 0.681 nan 8.150 nan 0.000 0.478 142 H N -1.884 117.359 119.070 0.289 0.000 2.457 142 H HA 0.053 4.609 4.556 -0.000 0.000 0.294 142 H C 0.279 175.668 175.328 0.101 0.000 1.064 142 H CA 0.047 56.194 56.048 0.165 0.000 1.330 142 H CB 0.116 29.995 29.762 0.195 0.000 1.395 142 H HN 0.403 nan 8.280 nan 0.000 0.541 143 L N 3.844 125.175 121.223 0.181 0.000 2.278 143 L HA 0.213 4.553 4.340 -0.000 0.000 0.287 143 L C -2.273 174.682 176.870 0.142 0.000 1.072 143 L CA -2.237 52.673 54.840 0.116 0.000 0.819 143 L CB 0.559 42.602 42.059 -0.027 0.000 1.176 143 L HN -0.118 nan 8.230 nan 0.000 0.435 144 P HA 0.120 nan 4.420 nan 0.000 0.276 144 P C -1.122 176.220 177.300 0.071 0.000 1.261 144 P CA -0.398 62.779 63.100 0.128 0.000 0.800 144 P CB 0.760 32.491 31.700 0.052 0.000 1.066 145 D N 0.413 120.822 120.400 0.016 0.000 2.767 145 D HA 0.111 4.751 4.640 -0.000 0.000 0.241 145 D C 0.715 177.032 176.300 0.029 0.000 1.187 145 D CA -0.365 53.542 54.000 -0.155 0.000 0.999 145 D CB -1.155 39.606 40.800 -0.066 0.000 1.042 145 D HN 0.096 nan 8.370 nan 0.000 0.510 146 C N 1.441 120.739 119.300 -0.003 0.000 2.432 146 C HA 0.015 4.475 4.460 -0.000 0.000 0.280 146 C C 2.167 177.173 174.990 0.027 0.000 1.353 146 C CA 0.398 59.439 59.018 0.038 0.000 1.766 146 C CB -0.258 27.494 27.740 0.021 0.000 1.924 146 C HN 0.515 nan 8.230 nan 0.000 0.509 147 K N -0.359 120.034 120.400 -0.012 0.000 2.400 147 K HA 0.156 4.476 4.320 -0.000 0.000 0.194 147 K C 1.685 178.278 176.600 -0.013 0.000 1.033 147 K CA 0.938 57.215 56.287 -0.016 0.000 1.021 147 K CB 0.142 32.623 32.500 -0.032 0.000 0.808 147 K HN 0.591 nan 8.250 nan 0.000 0.505 148 G N 2.440 111.242 108.800 0.002 0.000 3.079 148 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.214 148 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.214 148 G C -0.092 174.808 174.900 -0.000 0.000 1.335 148 G CA 0.273 45.375 45.100 0.004 0.000 0.822 148 G HN 0.493 nan 8.290 nan 0.000 0.545 149 D N 1.559 121.947 120.400 -0.020 0.000 2.382 149 D HA 0.390 5.030 4.640 -0.000 0.000 0.240 149 D C 0.748 177.004 176.300 -0.074 0.000 1.146 149 D CA -0.084 53.901 54.000 -0.025 0.000 0.897 149 D CB 0.323 41.110 40.800 -0.023 0.000 1.197 149 D HN 0.508 nan 8.370 nan 0.000 0.432 150 Q N 0.176 119.931 119.800 -0.075 0.000 2.292 150 Q HA 0.008 4.348 4.340 -0.000 0.000 0.247 150 Q C 1.336 177.239 176.000 -0.161 0.000 0.911 150 Q CA -0.167 55.513 55.803 -0.205 0.000 0.948 150 Q CB -0.073 28.625 28.738 -0.066 0.000 1.093 150 Q HN 0.626 nan 8.270 nan 0.000 0.428 151 S N 0.076 115.711 115.700 -0.109 0.000 2.374 151 S HA -0.260 4.210 4.470 -0.000 0.000 0.227 151 S C 1.435 176.016 174.600 -0.033 0.000 1.037 151 S CA 1.510 59.679 58.200 -0.052 0.000 1.024 151 S CB 0.023 63.202 63.200 -0.036 0.000 0.861 151 S HN 0.506 nan 8.310 nan 0.000 0.456 152 E N 0.176 120.331 120.200 -0.076 0.000 2.216 152 E HA -0.045 4.305 4.350 -0.000 0.000 0.192 152 E C 1.964 178.641 176.600 0.128 0.000 0.988 152 E CA 1.045 57.449 56.400 0.006 0.000 0.834 152 E CB -0.272 29.422 29.700 -0.010 0.000 0.772 152 E HN 0.785 nan 8.360 nan 0.000 0.479 153 H N 0.364 119.460 119.070 0.044 0.000 2.321 153 H HA -0.011 4.545 4.556 -0.000 0.000 0.300 153 H C 2.211 177.625 175.328 0.144 0.000 1.087 153 H CA 0.730 56.879 56.048 0.168 0.000 1.319 153 H CB 0.099 29.958 29.762 0.161 0.000 1.379 153 H HN -0.054 nan 8.280 nan 0.000 0.501 154 R N 0.338 120.938 120.500 0.166 0.000 2.152 154 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 154 R C 2.088 178.405 176.300 0.028 0.000 1.117 154 R CA 0.794 56.924 56.100 0.051 0.000 0.981 154 R CB -0.045 30.264 30.300 0.015 0.000 0.870 154 R HN 0.195 nan 8.270 nan 0.000 0.451 155 L N -0.235 121.026 121.223 0.063 0.000 2.127 155 L HA 0.110 4.450 4.340 -0.000 0.000 0.203 155 L C 2.104 179.024 176.870 0.083 0.000 1.080 155 L CA 1.743 56.616 54.840 0.055 0.000 0.768 155 L CB -0.590 41.507 42.059 0.062 0.000 0.924 155 L HN 0.069 nan 8.230 nan 0.000 0.444 156 A N -0.024 122.891 122.820 0.159 0.000 1.873 156 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 156 A C 2.237 179.852 177.584 0.051 0.000 1.193 156 A CA 2.346 54.504 52.037 0.202 0.000 0.629 156 A CB -1.092 18.105 19.000 0.329 0.000 0.826 156 A HN 0.502 nan 8.150 nan 0.000 0.447 157 L N -0.841 120.372 121.223 -0.017 0.000 2.141 157 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 157 L C 2.611 179.345 176.870 -0.226 0.000 1.094 157 L CA 1.424 56.117 54.840 -0.245 0.000 0.763 157 L CB -0.449 41.385 42.059 -0.376 0.000 0.908 157 L HN 0.344 nan 8.230 nan 0.000 0.437 158 K N 0.735 121.049 120.400 -0.143 0.000 2.063 158 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 158 K C 1.671 178.187 176.600 -0.140 0.000 1.048 158 K CA 1.909 58.104 56.287 -0.153 0.000 0.928 158 K CB -0.136 32.316 32.500 -0.079 0.000 0.713 158 K HN 0.485 nan 8.250 nan 0.000 0.442 159 N N -0.116 118.549 118.700 -0.059 0.000 2.220 159 N HA -0.023 4.717 4.740 -0.000 0.000 0.182 159 N C 2.017 177.519 175.510 -0.013 0.000 1.023 159 N CA 0.582 53.629 53.050 -0.006 0.000 0.856 159 N CB -0.002 38.529 38.487 0.073 0.000 0.997 159 N HN 0.011 nan 8.380 nan 0.000 0.429 160 I N 1.708 122.260 120.570 -0.030 0.000 2.113 160 I HA -0.366 3.804 4.170 -0.000 0.000 0.242 160 I C 2.422 178.480 176.117 -0.099 0.000 1.057 160 I CA 1.463 62.736 61.300 -0.046 0.000 1.314 160 I CB -0.343 37.577 38.000 -0.134 0.000 1.022 160 I HN 0.171 nan 8.210 nan 0.000 0.408 161 A N -0.079 122.580 122.820 -0.268 0.000 1.940 161 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 161 A C 2.442 179.860 177.584 -0.278 0.000 1.176 161 A CA 2.198 53.928 52.037 -0.513 0.000 0.631 161 A CB -0.979 17.263 19.000 -1.263 0.000 0.814 161 A HN 0.552 nan 8.150 nan 0.000 0.446 162 S N -0.917 114.684 115.700 -0.165 0.000 2.474 162 S HA -0.115 4.355 4.470 -0.000 0.000 0.235 162 S C 1.785 176.406 174.600 0.036 0.000 0.997 162 S CA 1.449 59.616 58.200 -0.056 0.000 0.949 162 S CB -0.461 62.720 63.200 -0.032 0.000 0.766 162 S HN 0.397 nan 8.310 nan 0.000 0.517 163 M N 1.570 121.216 119.600 0.076 0.000 2.394 163 M HA 0.185 4.665 4.480 -0.000 0.000 0.264 163 M C 0.444 176.897 176.300 0.256 0.000 1.073 163 M CA 0.384 55.807 55.300 0.204 0.000 1.111 163 M CB -1.020 31.705 32.600 0.208 0.000 1.401 163 M HN 0.139 nan 8.290 nan 0.000 0.448 164 V N 2.460 122.478 119.914 0.175 0.000 2.530 164 V HA 0.134 4.254 4.120 -0.000 0.000 0.282 164 V C 0.708 176.896 176.094 0.157 0.000 1.048 164 V CA -0.851 61.569 62.300 0.199 0.000 0.997 164 V CB 0.528 32.499 31.823 0.247 0.000 0.987 164 V HN 0.449 nan 8.190 nan 0.000 0.477 165 R N 5.543 126.126 120.500 0.138 0.000 2.641 165 R HA 0.348 4.688 4.340 -0.000 0.000 0.269 165 R C -2.680 173.676 176.300 0.094 0.000 1.074 165 R CA -1.288 54.867 56.100 0.091 0.000 1.133 165 R CB -0.266 30.074 30.300 0.067 0.000 1.029 165 R HN 0.400 nan 8.270 nan 0.000 0.488 166 P HA 0.027 nan 4.420 nan 0.000 0.264 166 P C 0.235 177.570 177.300 0.058 0.000 1.183 166 P CA 1.299 64.441 63.100 0.069 0.000 0.763 166 P CB 0.687 32.418 31.700 0.052 0.000 0.807 167 G N 1.730 110.559 108.800 0.049 0.000 2.179 167 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.257 167 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.257 167 G C 0.562 175.479 174.900 0.028 0.000 1.010 167 G CA -0.001 45.120 45.100 0.034 0.000 0.736 167 G HN 0.893 nan 8.290 nan 0.000 0.513 168 G N -1.626 107.201 108.800 0.044 0.000 2.705 168 G HA2 0.751 4.710 3.960 -0.000 0.000 0.299 168 G HA3 0.751 4.710 3.960 -0.000 0.000 0.299 168 G C -0.999 173.905 174.900 0.007 0.000 1.315 168 G CA -0.967 44.161 45.100 0.046 0.000 1.045 168 G HN 0.508 nan 8.290 nan 0.000 0.517 169 L N -0.334 120.898 121.223 0.014 0.000 2.346 169 L HA 0.605 4.945 4.340 -0.000 0.000 0.276 169 L C -0.725 176.189 176.870 0.074 0.000 1.006 169 L CA -0.895 53.932 54.840 -0.022 0.000 0.817 169 L CB 1.681 43.685 42.059 -0.092 0.000 1.272 169 L HN 0.400 nan 8.230 nan 0.000 0.421 170 L N 4.786 126.071 121.223 0.104 0.000 2.325 170 L HA 0.681 5.021 4.340 -0.000 0.000 0.281 170 L C -1.061 175.891 176.870 0.138 0.000 1.004 170 L CA -0.306 54.631 54.840 0.161 0.000 0.823 170 L CB 1.752 43.995 42.059 0.308 0.000 1.236 170 L HN 0.294 nan 8.230 nan 0.000 0.415 171 V N 7.083 127.082 119.914 0.142 0.000 2.334 171 V HA 0.521 4.641 4.120 -0.000 0.000 0.281 171 V C -0.182 176.037 176.094 0.210 0.000 1.016 171 V CA -0.389 62.032 62.300 0.201 0.000 0.832 171 V CB 1.172 33.126 31.823 0.218 0.000 0.999 171 V HN 0.719 nan 8.190 nan 0.000 0.439 172 I N 4.862 125.579 120.570 0.245 0.000 2.569 172 I HA 0.577 4.747 4.170 -0.000 0.000 0.290 172 I C -1.373 174.909 176.117 0.276 0.000 1.088 172 I CA -0.294 61.139 61.300 0.223 0.000 1.047 172 I CB 2.284 40.386 38.000 0.170 0.000 1.237 172 I HN 0.815 nan 8.210 nan 0.000 0.421 173 D N 5.129 125.637 120.400 0.180 0.000 2.497 173 D HA 0.597 5.237 4.640 -0.000 0.000 0.243 173 D C -1.272 175.062 176.300 0.057 0.000 1.039 173 D CA -0.168 53.897 54.000 0.109 0.000 1.052 173 D CB 1.691 42.566 40.800 0.125 0.000 1.344 173 D HN 0.665 nan 8.370 nan 0.000 0.553 174 H N -2.986 116.088 119.070 0.006 0.000 3.068 174 H HA 0.519 5.075 4.556 -0.000 0.000 0.342 174 H C -0.767 174.514 175.328 -0.079 0.000 1.284 174 H CA -1.067 54.966 56.048 -0.026 0.000 1.181 174 H CB 0.876 30.517 29.762 -0.201 0.000 1.898 174 H HN 0.389 nan 8.280 nan 0.000 0.540 175 R N 0.770 121.144 120.500 -0.209 0.000 2.756 175 R HA 0.031 4.371 4.340 -0.000 0.000 0.264 175 R C 0.046 176.063 176.300 -0.471 0.000 1.026 175 R CA -0.248 55.410 56.100 -0.736 0.000 1.121 175 R CB 0.255 29.902 30.300 -1.090 0.000 0.999 175 R HN 0.718 nan 8.270 nan 0.000 0.449 176 N N 2.848 121.227 118.700 -0.535 0.000 2.605 176 N HA -0.064 4.676 4.740 -0.000 0.000 0.282 176 N C -0.442 175.013 175.510 -0.092 0.000 1.206 176 N CA 0.436 53.374 53.050 -0.187 0.000 1.074 176 N CB 0.054 38.305 38.487 -0.393 0.000 1.434 176 N HN 0.501 nan 8.380 nan 0.000 0.506 177 Y N 0.797 121.199 120.300 0.171 0.000 2.544 177 Y HA 0.024 4.574 4.550 -0.000 0.000 0.286 177 Y C 1.303 177.258 175.900 0.092 0.000 1.141 177 Y CA 0.262 58.416 58.100 0.090 0.000 1.299 177 Y CB 0.294 38.797 38.460 0.072 0.000 1.030 177 Y HN 0.436 nan 8.280 nan 0.000 0.543 178 D N -1.137 119.430 120.400 0.279 0.000 2.117 178 D HA -0.241 4.399 4.640 -0.000 0.000 0.197 178 D C 1.717 178.113 176.300 0.161 0.000 0.987 178 D CA 1.415 55.539 54.000 0.207 0.000 0.829 178 D CB -0.490 40.452 40.800 0.237 0.000 0.961 178 D HN 0.303 nan 8.370 nan 0.000 0.460 179 Y N 0.973 121.298 120.300 0.043 0.000 2.133 179 Y HA -0.117 4.433 4.550 -0.000 0.000 0.287 179 Y C 2.023 177.909 175.900 -0.024 0.000 1.134 179 Y CA 1.179 59.266 58.100 -0.022 0.000 1.133 179 Y CB -0.371 38.027 38.460 -0.102 0.000 0.987 179 Y HN -0.078 nan 8.280 nan 0.000 0.502 180 I N -0.289 120.295 120.570 0.023 0.000 2.163 180 I HA -0.373 3.797 4.170 -0.000 0.000 0.243 180 I C 2.294 178.375 176.117 -0.059 0.000 1.085 180 I CA 1.517 62.799 61.300 -0.031 0.000 1.347 180 I CB -0.464 37.579 38.000 0.072 0.000 1.044 180 I HN 0.252 nan 8.210 nan 0.000 0.408 181 L N 0.086 121.312 121.223 0.005 0.000 2.046 181 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 181 L C 2.756 179.577 176.870 -0.081 0.000 1.077 181 L CA 1.730 56.554 54.840 -0.027 0.000 0.747 181 L CB -0.868 41.192 42.059 0.001 0.000 0.896 181 L HN 0.376 nan 8.230 nan 0.000 0.432 182 S N -1.730 113.901 115.700 -0.114 0.000 2.423 182 S HA -0.130 4.340 4.470 -0.000 0.000 0.231 182 S C 1.847 176.318 174.600 -0.215 0.000 1.014 182 S CA 1.488 59.604 58.200 -0.140 0.000 0.965 182 S CB -0.369 62.760 63.200 -0.118 0.000 0.785 182 S HN 0.353 nan 8.310 nan 0.000 0.495 183 T N 0.448 114.801 114.554 -0.335 0.000 2.939 183 T HA 0.409 4.759 4.350 -0.000 0.000 0.254 183 T C 1.566 176.150 174.700 -0.193 0.000 1.041 183 T CA 0.902 62.796 62.100 -0.342 0.000 1.142 183 T CB -0.608 67.909 68.868 -0.585 0.000 0.874 183 T HN 0.879 nan 8.240 nan 0.000 0.452 184 G N 0.308 109.014 108.800 -0.157 0.000 2.176 184 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.253 184 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.253 184 G C 0.238 175.085 174.900 -0.089 0.000 0.979 184 G CA 0.063 45.103 45.100 -0.099 0.000 0.641 184 G HN 0.606 nan 8.290 nan 0.000 0.530 185 C N 0.833 120.070 119.300 -0.106 0.000 2.455 185 C HA 0.850 5.310 4.460 -0.000 0.000 0.320 185 C C 0.624 175.575 174.990 -0.064 0.000 1.226 185 C CA 0.047 59.016 59.018 -0.080 0.000 1.569 185 C CB 1.401 29.099 27.740 -0.070 0.000 2.200 185 C HN 1.197 nan 8.230 nan 0.000 0.491 186 A N 4.853 127.633 122.820 -0.067 0.000 2.322 186 A HA 0.682 5.002 4.320 -0.000 0.000 0.327 186 A C -2.623 174.917 177.584 -0.074 0.000 1.394 186 A CA -1.007 50.984 52.037 -0.076 0.000 0.921 186 A CB -0.104 18.837 19.000 -0.099 0.000 1.153 186 A HN 0.695 nan 8.150 nan 0.000 0.523 187 P HA 0.276 nan 4.420 nan 0.000 0.268 187 P C -2.538 174.754 177.300 -0.013 0.000 1.205 187 P CA -0.768 62.317 63.100 -0.024 0.000 0.771 187 P CB 0.211 31.903 31.700 -0.013 0.000 0.858 188 P HA 0.191 nan 4.420 nan 0.000 0.282 188 P C 0.273 177.623 177.300 0.083 0.000 1.249 188 P CA -0.060 63.081 63.100 0.068 0.000 0.806 188 P CB 0.680 32.421 31.700 0.068 0.000 0.984 189 G N 2.022 110.901 108.800 0.133 0.000 2.298 189 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.287 189 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.287 189 G C 0.562 175.514 174.900 0.086 0.000 1.075 189 G CA 0.333 45.506 45.100 0.121 0.000 0.960 189 G HN 0.566 nan 8.290 nan 0.000 0.502 190 K N -0.241 120.216 120.400 0.095 0.000 2.380 190 K HA 0.144 4.464 4.320 -0.000 0.000 0.198 190 K C 1.206 177.874 176.600 0.114 0.000 1.070 190 K CA -0.209 56.117 56.287 0.064 0.000 1.040 190 K CB 0.135 32.638 32.500 0.005 0.000 0.903 190 K HN 0.362 nan 8.250 nan 0.000 0.549 191 N N 1.901 120.708 118.700 0.178 0.000 2.160 191 N HA -0.150 4.590 4.740 -0.000 0.000 0.283 191 N C 0.538 175.992 175.510 -0.094 0.000 1.363 191 N CA 0.464 53.590 53.050 0.126 0.000 0.848 191 N CB 0.348 38.946 38.487 0.185 0.000 1.127 191 N HN 0.204 nan 8.380 nan 0.000 0.493 192 I N 1.796 122.094 120.570 -0.454 0.000 3.578 192 I HA 0.010 4.180 4.170 -0.000 0.000 0.295 192 I C 0.739 176.525 176.117 -0.551 0.000 1.280 192 I CA 0.367 61.337 61.300 -0.549 0.000 1.347 192 I CB -0.257 37.195 38.000 -0.913 0.000 1.051 192 I HN 0.325 nan 8.210 nan 0.000 0.460 193 Y N 0.236 120.310 120.300 -0.377 0.000 2.301 193 Y HA 0.247 4.797 4.550 -0.000 0.000 0.295 193 Y C 0.259 175.859 175.900 -0.499 0.000 1.126 193 Y CA 0.269 58.055 58.100 -0.524 0.000 1.154 193 Y CB -0.053 37.993 38.460 -0.689 0.000 1.075 193 Y HN -0.018 nan 8.280 nan 0.000 0.534 194 Y N 0.052 120.431 120.300 0.132 0.000 2.329 194 Y HA 0.516 5.066 4.550 -0.000 0.000 0.328 194 Y C 0.196 176.129 175.900 0.055 0.000 0.992 194 Y CA -1.820 56.342 58.100 0.102 0.000 1.151 194 Y CB 0.719 39.225 38.460 0.076 0.000 1.150 194 Y HN -0.172 nan 8.280 nan 0.000 0.450 195 K N 1.908 122.404 120.400 0.161 0.000 2.402 195 K HA 0.409 4.729 4.320 -0.000 0.000 0.285 195 K C 0.161 176.829 176.600 0.112 0.000 1.054 195 K CA -0.258 56.094 56.287 0.109 0.000 1.001 195 K CB -0.189 32.356 32.500 0.075 0.000 0.946 195 K HN 0.680 nan 8.250 nan 0.000 0.473 196 S N 2.600 118.360 115.700 0.101 0.000 2.549 196 S HA 0.090 4.560 4.470 -0.000 0.000 0.279 196 S C 0.204 174.846 174.600 0.070 0.000 1.321 196 S CA -0.318 57.930 58.200 0.081 0.000 1.054 196 S CB 0.958 64.220 63.200 0.103 0.000 0.899 196 S HN 0.753 nan 8.310 nan 0.000 0.497 197 D N 0.960 121.391 120.400 0.052 0.000 2.305 197 D HA 0.128 4.768 4.640 -0.000 0.000 0.206 197 D C -0.046 176.290 176.300 0.061 0.000 0.974 197 D CA 0.296 54.325 54.000 0.048 0.000 0.871 197 D CB 0.112 40.931 40.800 0.031 0.000 0.947 197 D HN 0.244 nan 8.370 nan 0.000 0.516 198 L N 1.169 122.438 121.223 0.077 0.000 2.349 198 L HA 0.208 4.547 4.340 -0.000 0.000 0.275 198 L C 0.360 177.306 176.870 0.127 0.000 1.115 198 L CA -0.009 54.895 54.840 0.107 0.000 0.820 198 L CB 1.048 43.191 42.059 0.140 0.000 1.135 198 L HN -0.039 nan 8.230 nan 0.000 0.445 199 T N 1.318 115.948 114.554 0.127 0.000 3.176 199 T HA 0.264 4.614 4.350 -0.000 0.000 0.301 199 T C 0.062 174.862 174.700 0.167 0.000 1.115 199 T CA -0.901 61.280 62.100 0.134 0.000 1.027 199 T CB -0.678 68.262 68.868 0.121 0.000 1.063 199 T HN 0.460 nan 8.240 nan 0.000 0.669 200 K N 2.156 122.671 120.400 0.192 0.000 2.258 200 K HA 0.373 4.693 4.320 -0.000 0.000 0.264 200 K C -0.379 176.313 176.600 0.153 0.000 1.007 200 K CA -0.867 55.557 56.287 0.228 0.000 0.941 200 K CB 0.573 33.277 32.500 0.340 0.000 0.966 200 K HN 0.388 nan 8.250 nan 0.000 0.480 201 D N 1.749 122.219 120.400 0.117 0.000 2.502 201 D HA 0.391 5.031 4.640 -0.000 0.000 0.249 201 D C -1.178 175.099 176.300 -0.039 0.000 1.092 201 D CA -0.534 53.484 54.000 0.030 0.000 0.839 201 D CB 0.987 41.785 40.800 -0.004 0.000 1.264 201 D HN 0.436 nan 8.370 nan 0.000 0.511 202 I N 2.171 122.690 120.570 -0.085 0.000 2.498 202 I HA 0.227 4.397 4.170 -0.000 0.000 0.290 202 I C -0.186 175.827 176.117 -0.174 0.000 1.032 202 I CA -0.503 60.681 61.300 -0.194 0.000 1.073 202 I CB 2.371 40.228 38.000 -0.239 0.000 1.251 202 I HN 0.137 nan 8.210 nan 0.000 0.426 203 T N 3.921 118.353 114.554 -0.204 0.000 2.772 203 T HA 0.293 4.643 4.350 -0.000 0.000 0.288 203 T C -0.161 174.445 174.700 -0.157 0.000 0.994 203 T CA -0.341 61.668 62.100 -0.151 0.000 0.951 203 T CB 0.986 69.778 68.868 -0.127 0.000 0.933 203 T HN 0.443 nan 8.240 nan 0.000 0.447 204 T N 3.793 118.274 114.554 -0.121 0.000 2.728 204 T HA 0.406 4.755 4.350 -0.000 0.000 0.296 204 T C 0.033 174.691 174.700 -0.070 0.000 0.940 204 T CA -0.585 61.457 62.100 -0.097 0.000 1.013 204 T CB 0.449 69.268 68.868 -0.081 0.000 0.912 204 T HN 0.490 nan 8.240 nan 0.000 0.484 205 S N 2.685 118.352 115.700 -0.056 0.000 2.456 205 S HA 0.538 5.008 4.470 -0.000 0.000 0.316 205 S C -0.095 174.485 174.600 -0.033 0.000 1.089 205 S CA -0.880 57.294 58.200 -0.044 0.000 1.101 205 S CB 1.322 64.497 63.200 -0.042 0.000 0.995 205 S HN 0.467 nan 8.310 nan 0.000 0.468 206 V N 3.884 123.776 119.914 -0.036 0.000 2.427 206 V HA 0.417 4.537 4.120 -0.000 0.000 0.286 206 V C -0.350 175.725 176.094 -0.032 0.000 1.034 206 V CA -0.762 61.514 62.300 -0.040 0.000 0.893 206 V CB 1.317 33.114 31.823 -0.044 0.000 0.982 206 V HN 0.764 nan 8.190 nan 0.000 0.452 207 L N 4.813 126.020 121.223 -0.028 0.000 2.272 207 L HA 0.613 4.953 4.340 -0.000 0.000 0.289 207 L C 0.180 177.054 176.870 0.007 0.000 1.032 207 L CA 0.661 55.501 54.840 -0.000 0.000 0.810 207 L CB 1.607 43.686 42.059 0.034 0.000 1.205 207 L HN 0.713 nan 8.230 nan 0.000 0.422 208 T N 4.917 119.469 114.554 -0.003 0.000 2.842 208 T HA 0.446 4.796 4.350 -0.000 0.000 0.308 208 T C -0.635 174.054 174.700 -0.018 0.000 1.041 208 T CA -0.318 61.776 62.100 -0.010 0.000 0.964 208 T CB 0.821 69.675 68.868 -0.023 0.000 0.972 208 T HN 0.295 nan 8.240 nan 0.000 0.460 209 V N 5.159 125.054 119.914 -0.031 0.000 2.432 209 V HA 0.283 4.403 4.120 -0.000 0.000 0.275 209 V C 0.790 176.846 176.094 -0.063 0.000 1.043 209 V CA -0.969 61.285 62.300 -0.077 0.000 0.925 209 V CB 0.705 32.418 31.823 -0.182 0.000 0.985 209 V HN 0.920 nan 8.190 nan 0.000 0.466 210 N N 4.822 123.491 118.700 -0.051 0.000 2.707 210 N HA -0.232 4.508 4.740 -0.000 0.000 0.253 210 N C 0.848 176.342 175.510 -0.027 0.000 0.998 210 N CA 1.130 54.158 53.050 -0.038 0.000 0.751 210 N CB -0.855 37.607 38.487 -0.042 0.000 0.920 210 N HN 0.901 nan 8.380 nan 0.000 0.539 211 N N -1.704 116.982 118.700 -0.023 0.000 2.909 211 N HA -0.218 4.522 4.740 -0.000 0.000 0.242 211 N C -0.286 175.217 175.510 -0.012 0.000 0.975 211 N CA 1.542 54.582 53.050 -0.016 0.000 0.921 211 N CB -0.550 37.930 38.487 -0.012 0.000 1.112 211 N HN 0.727 nan 8.380 nan 0.000 0.581 212 K N 0.488 120.881 120.400 -0.013 0.000 2.358 212 K HA 0.664 4.984 4.320 -0.000 0.000 0.260 212 K C -0.163 176.432 176.600 -0.008 0.000 0.956 212 K CA -0.125 56.161 56.287 -0.002 0.000 0.834 212 K CB 0.984 33.493 32.500 0.015 0.000 1.102 212 K HN 0.170 nan 8.250 nan 0.000 0.431 213 A N 2.895 125.692 122.820 -0.038 0.000 2.565 213 A HA -0.002 4.318 4.320 -0.000 0.000 0.237 213 A C 0.162 177.674 177.584 -0.118 0.000 1.053 213 A CA 0.563 52.547 52.037 -0.088 0.000 0.755 213 A CB 0.060 18.978 19.000 -0.136 0.000 0.980 213 A HN 1.040 nan 8.150 nan 0.000 0.506 214 H N 0.903 119.825 119.070 -0.247 0.000 3.436 214 H HA 0.495 5.051 4.556 -0.000 0.000 0.244 214 H C -0.123 175.040 175.328 -0.274 0.000 1.009 214 H CA 0.579 56.480 56.048 -0.246 0.000 1.129 214 H CB 0.349 30.059 29.762 -0.087 0.000 1.473 214 H HN 0.615 nan 8.280 nan 0.000 0.510 215 M N 1.025 120.459 119.600 -0.277 0.000 2.465 215 M HA 0.416 4.896 4.480 -0.000 0.000 0.284 215 M C -1.942 174.268 176.300 -0.151 0.000 1.212 215 M CA -0.921 54.228 55.300 -0.251 0.000 0.910 215 M CB 2.565 35.068 32.600 -0.161 0.000 1.725 215 M HN -0.122 nan 8.290 nan 0.000 0.477 216 V N 2.517 122.374 119.914 -0.094 0.000 2.407 216 V HA 0.529 4.649 4.120 -0.000 0.000 0.291 216 V C -0.549 175.617 176.094 0.119 0.000 1.018 216 V CA -0.348 61.958 62.300 0.009 0.000 0.842 216 V CB 2.049 33.898 31.823 0.043 0.000 0.996 216 V HN 0.886 nan 8.190 nan 0.000 0.426 217 T N 6.920 121.511 114.554 0.062 0.000 2.779 217 T HA 0.669 5.019 4.350 -0.000 0.000 0.280 217 T C -0.462 174.251 174.700 0.022 0.000 0.987 217 T CA -0.312 61.822 62.100 0.057 0.000 0.966 217 T CB 0.949 69.815 68.868 -0.002 0.000 0.933 217 T HN 0.337 nan 8.240 nan 0.000 0.442 218 L N 3.109 124.348 121.223 0.026 0.000 2.329 218 L HA 0.530 4.870 4.340 -0.000 0.000 0.279 218 L C -0.280 176.421 176.870 -0.282 0.000 1.014 218 L CA -0.934 53.784 54.840 -0.203 0.000 0.814 218 L CB 1.566 43.390 42.059 -0.391 0.000 1.257 218 L HN 0.543 nan 8.230 nan 0.000 0.424 219 D N 2.983 123.186 120.400 -0.329 0.000 2.454 219 D HA 0.249 4.889 4.640 -0.000 0.000 0.225 219 D C -0.863 175.211 176.300 -0.377 0.000 1.081 219 D CA -0.280 53.554 54.000 -0.276 0.000 0.864 219 D CB 1.207 41.912 40.800 -0.158 0.000 1.040 219 D HN 0.245 nan 8.370 nan 0.000 0.517 220 Y N 0.924 120.882 120.300 -0.569 0.000 2.377 220 Y HA 0.161 4.711 4.550 -0.000 0.000 0.330 220 Y C 1.256 176.964 175.900 -0.320 0.000 1.108 220 Y CA -0.020 57.743 58.100 -0.562 0.000 1.308 220 Y CB 0.944 38.777 38.460 -1.045 0.000 1.216 220 Y HN 0.017 nan 8.280 nan 0.000 0.518 221 T N 3.895 118.459 114.554 0.018 0.000 2.792 221 T HA 0.621 4.971 4.350 -0.000 0.000 0.280 221 T C -0.796 174.021 174.700 0.194 0.000 0.990 221 T CA -0.683 61.471 62.100 0.089 0.000 0.960 221 T CB 0.979 69.853 68.868 0.009 0.000 0.939 221 T HN 0.316 nan 8.240 nan 0.000 0.439 222 V N 3.217 123.302 119.914 0.284 0.000 2.709 222 V HA 0.409 4.529 4.120 -0.000 0.000 0.308 222 V C 0.011 176.301 176.094 0.328 0.000 1.062 222 V CA -1.050 61.432 62.300 0.303 0.000 0.901 222 V CB 2.042 34.044 31.823 0.298 0.000 1.003 222 V HN 0.821 nan 8.190 nan 0.000 0.425 223 Q N 1.896 121.864 119.800 0.281 0.000 2.352 223 Q HA 0.593 4.933 4.340 -0.000 0.000 0.260 223 Q C -0.924 175.084 176.000 0.014 0.000 0.976 223 Q CA 0.256 56.112 55.803 0.088 0.000 0.881 223 Q CB 1.575 30.369 28.738 0.093 0.000 1.235 223 Q HN 0.628 nan 8.270 nan 0.000 0.419 235 F N 1.596 121.578 119.950 0.053 0.000 2.347 235 F HA 0.653 5.180 4.527 -0.000 0.000 0.366 235 F C 0.579 176.422 175.800 0.072 0.000 1.107 235 F CA -0.761 57.276 58.000 0.061 0.000 1.058 235 F CB 2.191 41.220 39.000 0.049 0.000 1.236 235 F HN 0.076 nan 8.300 nan 0.000 0.456 236 S N 3.513 119.374 115.700 0.269 0.000 2.532 236 S HA 0.580 5.050 4.470 -0.000 0.000 0.301 236 S C -0.706 174.039 174.600 0.242 0.000 1.083 236 S CA -1.026 57.306 58.200 0.219 0.000 1.025 236 S CB 1.538 64.850 63.200 0.187 0.000 1.056 236 S HN 0.422 nan 8.310 nan 0.000 0.494 237 K N 2.145 122.669 120.400 0.207 0.000 2.259 237 K HA 0.691 5.011 4.320 -0.000 0.000 0.249 237 K C -1.037 175.731 176.600 0.279 0.000 0.942 237 K CA -0.672 55.724 56.287 0.180 0.000 0.816 237 K CB 1.626 34.172 32.500 0.077 0.000 1.155 237 K HN 0.586 nan 8.250 nan 0.000 0.428 238 F N -1.116 118.908 119.950 0.124 0.000 2.664 238 F HA 0.672 5.198 4.527 -0.000 0.000 0.317 238 F C -1.082 174.806 175.800 0.146 0.000 1.108 238 F CA -1.335 56.728 58.000 0.106 0.000 0.957 238 F CB 1.753 40.824 39.000 0.118 0.000 1.365 238 F HN 0.551 nan 8.300 nan 0.000 0.475 239 R N 2.445 123.048 120.500 0.172 0.000 2.621 239 R HA 0.820 5.160 4.340 -0.000 0.000 0.284 239 R C -2.435 173.959 176.300 0.157 0.000 0.998 239 R CA -0.649 55.490 56.100 0.066 0.000 0.895 239 R CB 2.006 32.310 30.300 0.008 0.000 1.195 239 R HN 0.991 nan 8.270 nan 0.000 0.450 240 L N 1.736 123.057 121.223 0.163 0.000 2.393 240 L HA 0.565 4.905 4.340 -0.000 0.000 0.260 240 L C -0.712 176.122 176.870 -0.059 0.000 1.002 240 L CA -0.918 53.972 54.840 0.084 0.000 0.818 240 L CB 2.887 45.115 42.059 0.282 0.000 1.369 240 L HN 0.720 nan 8.230 nan 0.000 0.412 241 S N -0.210 115.295 115.700 -0.324 0.000 2.599 241 S HA 0.819 5.288 4.470 -0.000 0.000 0.287 241 S C -1.739 172.538 174.600 -0.539 0.000 1.105 241 S CA -0.520 57.522 58.200 -0.263 0.000 0.899 241 S CB 1.976 65.111 63.200 -0.109 0.000 1.100 241 S HN 0.342 nan 8.310 nan 0.000 0.482 242 Y N -0.037 120.318 120.300 0.092 0.000 2.534 242 Y HA 0.419 4.969 4.550 -0.000 0.000 0.345 242 Y C -1.010 174.853 175.900 -0.060 0.000 1.031 242 Y CA -1.006 57.168 58.100 0.122 0.000 1.022 242 Y CB 1.008 39.600 38.460 0.220 0.000 1.292 242 Y HN 0.717 nan 8.280 nan 0.000 0.459 243 Y N 5.488 125.770 120.300 -0.030 0.000 2.350 243 Y HA 0.382 4.932 4.550 -0.000 0.000 0.340 243 Y C -2.248 173.332 175.900 -0.533 0.000 1.006 243 Y CA -2.612 55.334 58.100 -0.257 0.000 1.166 243 Y CB 1.336 39.658 38.460 -0.230 0.000 1.168 243 Y HN 0.265 nan 8.280 nan 0.000 0.502 244 P HA 0.051 nan 4.420 nan 0.000 0.244 244 P C -1.264 175.742 177.300 -0.489 0.000 1.769 244 P CA 0.134 62.591 63.100 -1.073 0.000 1.102 244 P CB -0.580 30.714 31.700 -0.678 0.000 1.937 245 H N 0.902 119.925 119.070 -0.078 0.000 3.082 245 H HA 0.078 4.633 4.556 -0.000 0.000 0.275 245 H C 0.661 176.031 175.328 0.070 0.000 1.032 245 H CA 0.252 56.367 56.048 0.111 0.000 1.477 245 H CB -0.074 29.682 29.762 -0.010 0.000 1.520 245 H HN 0.370 nan 8.280 nan 0.000 0.521 246 C N 4.172 123.588 119.300 0.193 0.000 2.605 246 C HA -0.030 4.430 4.460 -0.000 0.000 0.404 246 C C 2.125 177.207 174.990 0.153 0.000 1.284 246 C CA -0.504 58.621 59.018 0.177 0.000 2.199 246 C CB 0.127 27.948 27.740 0.134 0.000 2.647 246 C HN 0.882 nan 8.230 nan 0.000 0.604 247 L N 4.000 125.303 121.223 0.133 0.000 2.042 247 L HA -0.090 4.250 4.340 -0.000 0.000 0.210 247 L C 2.394 179.329 176.870 0.108 0.000 1.076 247 L CA 2.639 57.515 54.840 0.060 0.000 0.749 247 L CB -0.916 40.950 42.059 -0.321 0.000 0.893 247 L HN 0.820 nan 8.230 nan 0.000 0.432 248 A N -1.092 121.779 122.820 0.085 0.000 1.865 248 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 248 A C 2.344 179.979 177.584 0.084 0.000 1.191 248 A CA 2.350 54.435 52.037 0.080 0.000 0.623 248 A CB -1.147 17.894 19.000 0.069 0.000 0.826 248 A HN 0.582 nan 8.150 nan 0.000 0.444 249 S N -0.889 114.879 115.700 0.112 0.000 2.348 249 S HA -0.146 4.324 4.470 -0.000 0.000 0.221 249 S C 1.734 176.391 174.600 0.094 0.000 1.033 249 S CA 1.417 59.685 58.200 0.114 0.000 1.010 249 S CB -0.719 62.584 63.200 0.172 0.000 0.891 249 S HN 0.532 nan 8.310 nan 0.000 0.442 250 F N 2.800 122.741 119.950 -0.014 0.000 2.091 250 F HA -0.242 4.285 4.527 -0.000 0.000 0.299 250 F C 2.531 178.203 175.800 -0.215 0.000 1.103 250 F CA 1.884 59.798 58.000 -0.143 0.000 1.228 250 F CB -1.172 37.656 39.000 -0.287 0.000 0.984 250 F HN 0.134 nan 8.300 nan 0.000 0.477 251 T N 0.326 114.871 114.554 -0.015 0.000 2.565 251 T HA -0.288 4.062 4.350 -0.000 0.000 0.265 251 T C 1.796 176.345 174.700 -0.252 0.000 1.082 251 T CA 1.812 63.835 62.100 -0.129 0.000 1.173 251 T CB -0.505 68.379 68.868 0.026 0.000 0.864 251 T HN 0.311 nan 8.240 nan 0.000 0.425 252 E N 0.748 120.859 120.200 -0.148 0.000 2.068 252 E HA -0.170 4.180 4.350 -0.000 0.000 0.207 252 E C 2.355 178.841 176.600 -0.190 0.000 1.032 252 E CA 1.284 57.603 56.400 -0.135 0.000 0.839 252 E CB -0.616 29.047 29.700 -0.062 0.000 0.758 252 E HN 0.438 nan 8.360 nan 0.000 0.457 253 L N 0.232 121.308 121.223 -0.246 0.000 1.989 253 L HA -0.193 4.146 4.340 -0.000 0.000 0.211 253 L C 2.709 179.349 176.870 -0.384 0.000 1.071 253 L CA 1.014 55.678 54.840 -0.294 0.000 0.749 253 L CB -0.424 41.434 42.059 -0.335 0.000 0.890 253 L HN 0.049 nan 8.230 nan 0.000 0.431 254 V N -0.373 119.182 119.914 -0.598 0.000 2.358 254 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 254 V C 2.694 178.724 176.094 -0.106 0.000 1.047 254 V CA 1.619 63.636 62.300 -0.472 0.000 1.035 254 V CB -0.322 31.094 31.823 -0.679 0.000 0.658 254 V HN 0.394 nan 8.190 nan 0.000 0.452 255 R N -0.066 120.335 120.500 -0.165 0.000 2.083 255 R HA -0.150 4.190 4.340 -0.000 0.000 0.237 255 R C 2.380 178.689 176.300 0.015 0.000 1.137 255 R CA 1.594 57.647 56.100 -0.079 0.000 0.951 255 R CB -0.744 29.435 30.300 -0.202 0.000 0.851 255 R HN 0.581 nan 8.270 nan 0.000 0.434 256 A N 1.171 123.956 122.820 -0.058 0.000 1.978 256 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 256 A C 2.318 179.881 177.584 -0.034 0.000 1.170 256 A CA 1.706 53.719 52.037 -0.041 0.000 0.636 256 A CB -0.533 18.428 19.000 -0.066 0.000 0.810 256 A HN 0.435 nan 8.150 nan 0.000 0.448 257 A N -1.663 121.113 122.820 -0.073 0.000 2.070 257 A HA 0.040 4.360 4.320 -0.000 0.000 0.220 257 A C 1.697 179.131 177.584 -0.250 0.000 1.159 257 A CA 1.259 53.185 52.037 -0.185 0.000 0.656 257 A CB -0.617 18.202 19.000 -0.301 0.000 0.800 257 A HN 0.503 nan 8.150 nan 0.000 0.453 258 F N -0.985 118.920 119.950 -0.075 0.000 2.776 258 F HA 0.328 4.855 4.527 -0.000 0.000 0.300 258 F C 1.788 177.568 175.800 -0.034 0.000 1.116 258 F CA 0.657 58.631 58.000 -0.044 0.000 1.375 258 F CB 0.213 39.191 39.000 -0.037 0.000 1.109 258 F HN 0.340 nan 8.300 nan 0.000 0.585 259 G N 0.327 109.188 108.800 0.102 0.000 2.176 259 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.252 259 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.252 259 G C 1.266 176.200 174.900 0.056 0.000 1.024 259 G CA 0.184 45.315 45.100 0.051 0.000 0.755 259 G HN 1.062 nan 8.290 nan 0.000 0.507 260 G N -0.244 108.596 108.800 0.066 0.000 2.458 260 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.237 260 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.237 260 G C 0.853 175.772 174.900 0.031 0.000 1.113 260 G CA 0.881 46.000 45.100 0.031 0.000 0.655 260 G HN 1.982 nan 8.290 nan 0.000 0.513 261 R N 1.111 121.643 120.500 0.053 0.000 2.609 261 R HA 0.504 4.844 4.340 -0.000 0.000 0.271 261 R C 0.305 176.623 176.300 0.030 0.000 1.403 261 R CA 0.317 56.441 56.100 0.039 0.000 1.138 261 R CB -1.083 29.241 30.300 0.040 0.000 1.142 261 R HN 1.276 nan 8.270 nan 0.000 0.559 262 C N -0.425 118.854 119.300 -0.034 0.000 3.323 262 C HA 0.649 5.109 4.460 -0.000 0.000 0.324 262 C C -1.044 173.887 174.990 -0.098 0.000 1.428 262 C CA -0.958 57.968 59.018 -0.154 0.000 1.368 262 C CB 2.228 29.747 27.740 -0.368 0.000 1.731 262 C HN 0.837 nan 8.230 nan 0.000 0.455 263 Q N 0.748 120.480 119.800 -0.113 0.000 2.337 263 Q HA 0.562 4.902 4.340 -0.000 0.000 0.270 263 Q C -1.755 174.247 176.000 0.003 0.000 1.043 263 Q CA -0.114 55.673 55.803 -0.026 0.000 0.794 263 Q CB 1.580 30.313 28.738 -0.009 0.000 1.281 263 Q HN 0.990 nan 8.270 nan 0.000 0.446 264 H N 0.870 119.914 119.070 -0.044 0.000 2.689 264 H HA 0.569 5.125 4.556 -0.000 0.000 0.346 264 H C -1.711 173.651 175.328 0.058 0.000 1.037 264 H CA -0.246 55.796 56.048 -0.011 0.000 1.234 264 H CB 1.559 31.309 29.762 -0.019 0.000 1.572 264 H HN 0.517 nan 8.280 nan 0.000 0.524 265 S N 3.917 119.400 115.700 -0.361 0.000 2.526 265 S HA 0.408 4.878 4.470 -0.000 0.000 0.293 265 S C -0.700 173.713 174.600 -0.311 0.000 1.092 265 S CA -0.763 57.303 58.200 -0.224 0.000 0.980 265 S CB 1.646 64.834 63.200 -0.021 0.000 1.048 265 S HN 0.700 nan 8.310 nan 0.000 0.483 266 V N 1.482 121.317 119.914 -0.130 0.000 2.370 266 V HA 0.605 4.725 4.120 -0.000 0.000 0.279 266 V C -0.467 175.636 176.094 0.014 0.000 1.029 266 V CA -0.662 61.572 62.300 -0.110 0.000 0.870 266 V CB 0.240 32.050 31.823 -0.022 0.000 0.984 266 V HN 0.787 nan 8.190 nan 0.000 0.451 267 L N 4.942 126.135 121.223 -0.050 0.000 2.357 267 L HA 0.627 4.967 4.340 -0.000 0.000 0.273 267 L C 1.509 178.363 176.870 -0.026 0.000 1.080 267 L CA 0.189 55.023 54.840 -0.009 0.000 0.803 267 L CB 1.539 43.552 42.059 -0.076 0.000 1.174 267 L HN 0.864 nan 8.230 nan 0.000 0.443 268 G N 0.350 109.167 108.800 0.028 0.000 2.751 268 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.187 268 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.187 268 G C 0.567 175.325 174.900 -0.237 0.000 1.733 268 G CA 0.291 45.404 45.100 0.023 0.000 0.898 268 G HN 0.654 nan 8.290 nan 0.000 0.408 269 D N -1.601 118.688 120.400 -0.184 0.000 2.327 269 D HA 0.223 4.863 4.640 -0.000 0.000 0.205 269 D C 1.035 176.840 176.300 -0.826 0.000 0.989 269 D CA 0.367 54.105 54.000 -0.436 0.000 0.873 269 D CB 0.577 41.247 40.800 -0.216 0.000 0.955 269 D HN 0.298 nan 8.370 nan 0.000 0.515 270 F N -1.143 118.574 119.950 -0.388 0.000 3.086 270 F HA 0.090 4.616 4.527 -0.000 0.000 0.411 270 F C 0.540 176.133 175.800 -0.344 0.000 1.033 270 F CA -0.505 57.131 58.000 -0.606 0.000 0.911 270 F CB 1.053 39.719 39.000 -0.558 0.000 1.496 270 F HN -0.424 nan 8.300 nan 0.000 0.527 271 K N 1.939 122.313 120.400 -0.044 0.000 2.087 271 K HA 0.421 4.741 4.320 -0.000 0.000 0.255 271 K C -2.534 174.088 176.600 0.036 0.000 0.988 271 K CA -1.700 54.586 56.287 -0.002 0.000 0.915 271 K CB 0.605 33.070 32.500 -0.059 0.000 1.043 271 K HN -0.209 nan 8.250 nan 0.000 0.457 272 P HA -0.027 nan 4.420 nan 0.000 0.270 272 P C -1.057 176.344 177.300 0.169 0.000 1.227 272 P CA 0.170 63.335 63.100 0.108 0.000 0.788 272 P CB 0.221 31.968 31.700 0.079 0.000 0.926 273 Y N -0.237 120.095 120.300 0.052 0.000 2.332 273 Y HA 0.519 5.069 4.550 -0.000 0.000 0.326 273 Y C -0.058 175.890 175.900 0.079 0.000 0.978 273 Y CA -0.765 57.389 58.100 0.090 0.000 1.205 273 Y CB 0.136 38.689 38.460 0.156 0.000 1.131 273 Y HN 0.232 nan 8.280 nan 0.000 0.462 274 K N 6.186 126.365 120.400 -0.368 0.000 2.174 274 K HA 0.593 4.913 4.320 -0.000 0.000 0.275 274 K C -3.088 173.037 176.600 -0.792 0.000 1.015 274 K CA -2.059 54.006 56.287 -0.370 0.000 0.933 274 K CB -0.240 32.147 32.500 -0.188 0.000 1.025 274 K HN 0.542 nan 8.250 nan 0.000 0.463 275 P HA 0.207 nan 4.420 nan 0.000 0.267 275 P C 0.774 177.969 177.300 -0.174 0.000 1.209 275 P CA 1.458 64.383 63.100 -0.291 0.000 0.763 275 P CB 0.851 32.531 31.700 -0.033 0.000 0.816 276 G N 1.604 110.349 108.800 -0.091 0.000 2.147 276 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.244 276 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.244 276 G C 0.239 175.114 174.900 -0.042 0.000 1.005 276 G CA 0.142 45.232 45.100 -0.018 0.000 0.713 276 G HN 0.763 nan 8.290 nan 0.000 0.515 277 Q N -0.415 119.324 119.800 -0.101 0.000 2.651 277 Q HA 0.619 4.958 4.340 -0.000 0.000 0.224 277 Q C 1.785 177.797 176.000 0.020 0.000 1.094 277 Q CA 0.595 56.364 55.803 -0.057 0.000 1.018 277 Q CB 0.621 29.302 28.738 -0.095 0.000 1.292 277 Q HN 0.849 nan 8.270 nan 0.000 0.588 278 A N 1.296 124.141 122.820 0.042 0.000 1.854 278 A HA -0.125 4.195 4.320 -0.000 0.000 0.214 278 A C 0.680 178.317 177.584 0.088 0.000 1.192 278 A CA 0.924 52.996 52.037 0.057 0.000 0.611 278 A CB -0.790 18.241 19.000 0.052 0.000 0.832 278 A HN 0.763 nan 8.150 nan 0.000 0.442 279 Y N 1.151 121.439 120.300 -0.020 0.000 2.442 279 Y HA 0.379 4.929 4.550 -0.000 0.000 0.330 279 Y C -0.071 175.817 175.900 -0.020 0.000 1.129 279 Y CA -0.600 57.478 58.100 -0.036 0.000 1.365 279 Y CB 0.818 39.253 38.460 -0.042 0.000 1.233 279 Y HN 0.239 nan 8.280 nan 0.000 0.529 280 V N 6.322 125.857 119.914 -0.632 0.000 2.347 280 V HA 0.570 4.689 4.120 -0.000 0.000 0.280 280 V C -2.642 172.865 176.094 -0.978 0.000 1.021 280 V CA -2.416 59.550 62.300 -0.557 0.000 0.847 280 V CB 0.734 32.309 31.823 -0.413 0.000 0.990 280 V HN 0.688 nan 8.190 nan 0.000 0.444 281 P HA 0.431 nan 4.420 nan 0.000 0.276 281 P C 0.298 177.136 177.300 -0.770 0.000 1.244 281 P CA -0.436 62.214 63.100 -0.750 0.000 0.801 281 P CB 1.288 32.560 31.700 -0.713 0.000 1.006 282 C N -0.642 118.311 119.300 -0.579 0.000 2.518 282 C HA 0.156 4.616 4.460 -0.000 0.000 0.283 282 C C 0.573 175.181 174.990 -0.637 0.000 1.351 282 C CA 0.707 59.418 59.018 -0.513 0.000 1.745 282 C CB -0.888 26.689 27.740 -0.272 0.000 2.107 282 C HN 0.471 nan 8.230 nan 0.000 0.502 283 Y N -1.490 118.409 120.300 -0.669 0.000 2.549 283 Y HA 0.581 5.131 4.550 -0.000 0.000 0.339 283 Y C -0.457 174.936 175.900 -0.844 0.000 1.053 283 Y CA -1.032 56.677 58.100 -0.651 0.000 1.105 283 Y CB 0.675 38.808 38.460 -0.545 0.000 1.258 283 Y HN -0.060 nan 8.280 nan 0.000 0.478 284 F N 2.584 122.227 119.950 -0.512 0.000 2.427 284 F HA 0.527 5.054 4.527 -0.000 0.000 0.348 284 F C -0.525 174.915 175.800 -0.599 0.000 1.125 284 F CA -1.152 56.452 58.000 -0.660 0.000 0.989 284 F CB 0.938 39.422 39.000 -0.860 0.000 1.165 284 F HN 0.165 nan 8.300 nan 0.000 0.442 285 I N 4.411 124.812 120.570 -0.282 0.000 2.336 285 I HA 0.270 4.440 4.170 -0.000 0.000 0.292 285 I C -0.291 175.713 176.117 -0.188 0.000 0.991 285 I CA -0.597 60.602 61.300 -0.167 0.000 1.227 285 I CB 0.926 38.820 38.000 -0.176 0.000 1.366 285 I HN 0.434 nan 8.210 nan 0.000 0.466 286 H N 5.694 124.833 119.070 0.115 0.000 2.488 286 H HA 0.402 4.958 4.556 -0.000 0.000 0.322 286 H C -0.626 174.769 175.328 0.112 0.000 1.078 286 H CA -0.527 55.585 56.048 0.107 0.000 1.260 286 H CB 2.580 32.501 29.762 0.266 0.000 1.425 286 H HN 0.356 nan 8.280 nan 0.000 0.471 287 V N 6.187 126.177 119.914 0.126 0.000 2.444 287 V HA 0.421 4.541 4.120 -0.000 0.000 0.294 287 V C -1.111 174.983 176.094 -0.001 0.000 1.022 287 V CA -0.536 61.831 62.300 0.112 0.000 0.850 287 V CB 1.043 32.967 31.823 0.168 0.000 0.992 287 V HN 0.502 nan 8.190 nan 0.000 0.426 288 L N 6.011 127.220 121.223 -0.023 0.000 2.303 288 L HA 0.738 5.078 4.340 -0.000 0.000 0.266 288 L C -0.138 176.605 176.870 -0.212 0.000 1.011 288 L CA -0.539 54.208 54.840 -0.156 0.000 0.818 288 L CB 1.975 43.850 42.059 -0.305 0.000 1.326 288 L HN 0.466 nan 8.230 nan 0.000 0.435 289 K N 2.023 122.254 120.400 -0.281 0.000 2.640 289 K HA 0.218 4.538 4.320 -0.000 0.000 0.245 289 K C -1.111 175.365 176.600 -0.207 0.000 0.962 289 K CA -0.619 55.550 56.287 -0.197 0.000 0.896 289 K CB 1.640 34.068 32.500 -0.120 0.000 1.147 289 K HN 0.417 nan 8.250 nan 0.000 0.445 290 K N 3.070 123.401 120.400 -0.114 0.000 2.307 290 K HA -0.000 4.319 4.320 -0.000 0.000 0.285 290 K C 0.717 177.322 176.600 0.008 0.000 1.073 290 K CA 0.331 56.619 56.287 0.002 0.000 0.996 290 K CB 0.307 32.908 32.500 0.169 0.000 0.994 290 K HN 0.590 nan 8.250 nan 0.000 0.452 291 T N 0.581 115.130 114.554 -0.008 0.000 4.776 291 T HA 0.228 4.578 4.350 -0.000 0.000 0.241 291 T C 0.776 175.497 174.700 0.034 0.000 0.809 291 T CA 0.277 62.384 62.100 0.011 0.000 1.951 291 T CB -0.201 68.667 68.868 -0.001 0.000 1.929 291 T HN 0.535 nan 8.240 nan 0.000 0.316 292 D N 0.000 120.419 120.400 0.032 0.000 6.856 292 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 292 D CA 0.000 54.021 54.000 0.034 0.000 0.868 292 D CB 0.000 40.816 40.800 0.027 0.000 0.688 292 D HN 0.000 nan 8.370 nan 0.000 0.683