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 1i36_1_A DATA FIRST_RESID 1 DATA SEQUENCE LRVGFIGFGE VAQTLASRLR SRGVEVVTSL EGRSPSTIER ARTVGVTETS DATA SEQUENCE EEDVYSCPVV ISAVTPGVAL GAARRAGRHV RGIYVDINNI SPETVRMASS DATA SEQUENCE LIEKGGFVDA AIMGSVRRKG ADIRIIASGR DAEEFMKLNR YGLNIEVRGR DATA SEQUENCE EPGDASAIKM LRSSYTKGVS ALLWETLTAA HRLGLEEDVL EMLEYTEGND DATA SEQUENCE FRESAISRLK SSCIHARRRY EEMKEVQDML AEVIDPVMPT CIIRIFDKLK DATA SEQUENCE XXXXXXDARL QGCA 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.829 176.870 -0.068 0.000 1.165 1 L CA 0.000 54.803 54.840 -0.061 0.000 0.813 1 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 2 R N 0.527 121.005 120.500 -0.036 0.000 2.561 2 R HA 0.683 5.023 4.340 0.001 0.000 0.297 2 R C -1.268 175.028 176.300 -0.007 0.000 0.969 2 R CA -0.523 55.567 56.100 -0.017 0.000 0.879 2 R CB 2.700 32.999 30.300 -0.002 0.000 1.178 2 R HN 0.168 nan 8.270 nan 0.000 0.445 3 V N 2.052 121.976 119.914 0.016 0.000 2.409 3 V HA 0.470 4.590 4.120 0.001 0.000 0.291 3 V C 0.416 176.527 176.094 0.028 0.000 1.020 3 V CA -0.702 61.595 62.300 -0.005 0.000 0.848 3 V CB 1.733 33.567 31.823 0.018 0.000 0.990 3 V HN 0.939 nan 8.190 nan 0.000 0.430 4 G N 3.453 112.217 108.800 -0.060 0.000 2.367 4 G HA2 0.662 4.623 3.960 0.001 0.000 0.314 4 G HA3 0.662 4.623 3.960 0.001 0.000 0.314 4 G C -1.270 173.542 174.900 -0.145 0.000 1.130 4 G CA -0.273 44.834 45.100 0.012 0.000 0.864 4 G HN 0.403 nan 8.290 nan 0.000 0.486 5 F N 0.724 120.725 119.950 0.084 0.000 2.467 5 F HA 0.474 5.001 4.527 0.000 0.000 0.336 5 F C 0.347 176.211 175.800 0.107 0.000 1.123 5 F CA -0.663 57.395 58.000 0.097 0.000 0.964 5 F CB 2.190 41.318 39.000 0.212 0.000 1.136 5 F HN 0.164 nan 8.300 nan 0.000 0.447 6 I N 3.368 124.051 120.570 0.188 0.000 2.312 6 I HA 0.631 4.802 4.170 0.001 0.000 0.290 6 I C 0.368 176.596 176.117 0.185 0.000 1.008 6 I CA -0.312 61.101 61.300 0.187 0.000 1.226 6 I CB 0.773 38.884 38.000 0.185 0.000 1.371 6 I HN 0.762 nan 8.210 nan 0.000 0.468 7 G N 5.068 113.988 108.800 0.200 0.000 2.719 7 G HA2 -0.194 3.766 3.960 0.001 0.000 0.686 7 G HA3 -0.194 3.766 3.960 0.001 0.000 0.686 7 G C -1.024 174.023 174.900 0.246 0.000 1.201 7 G CA -0.797 44.406 45.100 0.172 0.000 0.768 7 G HN 0.559 nan 8.290 nan 0.000 0.629 8 F N 2.694 122.663 119.950 0.031 0.000 2.664 8 F HA 0.547 5.074 4.527 0.001 0.000 0.353 8 F C 0.924 176.703 175.800 -0.036 0.000 1.498 8 F CA 0.450 58.438 58.000 -0.021 0.000 1.109 8 F CB 0.321 39.294 39.000 -0.045 0.000 1.728 8 F HN 0.912 nan 8.300 nan 0.000 0.580 9 G N 0.522 109.243 108.800 -0.130 0.000 2.849 9 G HA2 0.116 4.076 3.960 0.001 0.000 0.174 9 G HA3 0.116 4.076 3.960 0.001 0.000 0.174 9 G C 0.683 175.466 174.900 -0.194 0.000 1.370 9 G CA 0.019 45.061 45.100 -0.097 0.000 1.040 9 G HN 0.392 nan 8.290 nan 0.000 0.582 10 E N -1.243 118.883 120.200 -0.122 0.000 2.051 10 E HA -0.145 4.206 4.350 0.001 0.000 0.192 10 E C 2.558 179.062 176.600 -0.160 0.000 0.991 10 E CA 1.412 57.738 56.400 -0.123 0.000 0.799 10 E CB -0.145 29.512 29.700 -0.072 0.000 0.748 10 E HN 0.148 nan 8.360 nan 0.000 0.449 11 V N 1.264 121.097 119.914 -0.136 0.000 2.261 11 V HA -0.283 3.837 4.120 0.001 0.000 0.246 11 V C 2.494 178.472 176.094 -0.194 0.000 1.047 11 V CA 1.934 64.166 62.300 -0.113 0.000 1.015 11 V CB -0.927 30.864 31.823 -0.053 0.000 0.642 11 V HN 0.490 nan 8.190 nan 0.000 0.446 12 A N -0.783 121.845 122.820 -0.320 0.000 1.908 12 A HA -0.348 3.973 4.320 0.001 0.000 0.218 12 A C 2.268 179.189 177.584 -1.105 0.000 1.181 12 A CA 2.402 54.028 52.037 -0.684 0.000 0.627 12 A CB -0.649 17.841 19.000 -0.850 0.000 0.818 12 A HN 0.638 nan 8.150 nan 0.000 0.445 13 Q N -0.846 118.366 119.800 -0.981 0.000 2.030 13 Q HA -0.184 4.156 4.340 0.001 0.000 0.204 13 Q C 2.100 177.906 176.000 -0.324 0.000 0.986 13 Q CA 2.364 57.784 55.803 -0.639 0.000 0.843 13 Q CB -0.383 28.174 28.738 -0.302 0.000 0.904 13 Q HN 0.611 nan 8.270 nan 0.000 0.420 14 T N 1.716 116.128 114.554 -0.236 0.000 2.652 14 T HA -0.169 4.181 4.350 0.001 0.000 0.267 14 T C 1.862 176.505 174.700 -0.094 0.000 1.039 14 T CA 1.628 63.654 62.100 -0.123 0.000 1.153 14 T CB -0.302 68.515 68.868 -0.086 0.000 0.863 14 T HN 0.253 nan 8.240 nan 0.000 0.428 15 L N 0.670 121.836 121.223 -0.094 0.000 2.027 15 L HA -0.028 4.312 4.340 0.001 0.000 0.206 15 L C 3.124 179.999 176.870 0.007 0.000 1.074 15 L CA 1.187 56.040 54.840 0.021 0.000 0.745 15 L CB -0.785 41.384 42.059 0.184 0.000 0.898 15 L HN 0.244 nan 8.230 nan 0.000 0.433 16 A N -0.653 122.024 122.820 -0.240 0.000 1.908 16 A HA -0.250 4.071 4.320 0.001 0.000 0.218 16 A C 2.561 180.125 177.584 -0.034 0.000 1.181 16 A CA 2.131 54.046 52.037 -0.203 0.000 0.627 16 A CB -0.743 17.981 19.000 -0.460 0.000 0.818 16 A HN 0.367 nan 8.150 nan 0.000 0.445 17 S N -0.808 114.863 115.700 -0.049 0.000 2.368 17 S HA -0.221 4.249 4.470 0.001 0.000 0.225 17 S C 2.252 176.858 174.600 0.010 0.000 1.030 17 S CA 1.865 60.061 58.200 -0.007 0.000 0.999 17 S CB -0.333 62.855 63.200 -0.019 0.000 0.844 17 S HN 0.574 nan 8.310 nan 0.000 0.459 18 R N 1.124 121.633 120.500 0.015 0.000 2.066 18 R HA 0.145 4.485 4.340 0.001 0.000 0.232 18 R C 2.215 178.551 176.300 0.060 0.000 1.131 18 R CA 1.656 57.777 56.100 0.034 0.000 0.955 18 R CB -1.081 29.240 30.300 0.035 0.000 0.851 18 R HN 0.501 nan 8.270 nan 0.000 0.432 19 L N 0.038 121.308 121.223 0.078 0.000 2.046 19 L HA -0.112 4.229 4.340 0.001 0.000 0.208 19 L C 2.811 179.707 176.870 0.043 0.000 1.077 19 L CA 1.871 56.764 54.840 0.088 0.000 0.747 19 L CB -0.506 41.625 42.059 0.120 0.000 0.896 19 L HN 0.245 nan 8.230 nan 0.000 0.432 20 R N 0.338 120.861 120.500 0.038 0.000 2.081 20 R HA -0.174 4.166 4.340 0.001 0.000 0.235 20 R C 2.574 178.886 176.300 0.020 0.000 1.131 20 R CA 1.741 57.853 56.100 0.019 0.000 0.960 20 R CB -0.171 30.141 30.300 0.019 0.000 0.856 20 R HN 0.469 nan 8.270 nan 0.000 0.436 21 S N -0.108 115.610 115.700 0.029 0.000 2.469 21 S HA -0.038 4.432 4.470 0.001 0.000 0.238 21 S C 1.359 175.987 174.600 0.047 0.000 0.998 21 S CA 0.567 58.785 58.200 0.031 0.000 0.957 21 S CB 0.031 63.248 63.200 0.028 0.000 0.764 21 S HN 0.244 nan 8.310 nan 0.000 0.514 22 R N 0.804 121.347 120.500 0.072 0.000 2.427 22 R HA 0.346 4.686 4.340 0.001 0.000 0.262 22 R C 1.423 177.797 176.300 0.123 0.000 0.943 22 R CA 0.390 56.567 56.100 0.127 0.000 1.081 22 R CB -0.525 29.905 30.300 0.218 0.000 1.166 22 R HN 0.618 nan 8.270 nan 0.000 0.534 23 G N 0.358 109.180 108.800 0.037 0.000 2.157 23 G HA2 -0.251 3.710 3.960 0.001 0.000 0.239 23 G HA3 -0.251 3.710 3.960 0.001 0.000 0.239 23 G C 0.064 174.904 174.900 -0.101 0.000 0.982 23 G CA 0.079 45.175 45.100 -0.007 0.000 0.650 23 G HN 0.141 nan 8.290 nan 0.000 0.527 24 V N 0.996 120.815 119.914 -0.159 0.000 2.509 24 V HA 0.429 4.549 4.120 0.001 0.000 0.284 24 V C 0.775 176.814 176.094 -0.090 0.000 1.047 24 V CA -0.564 61.599 62.300 -0.229 0.000 0.952 24 V CB 1.859 33.499 31.823 -0.306 0.000 0.988 24 V HN 0.374 nan 8.190 nan 0.000 0.469 25 E N 3.501 123.657 120.200 -0.073 0.000 2.180 25 E HA 0.358 4.709 4.350 0.001 0.000 0.283 25 E C -0.717 175.894 176.600 0.019 0.000 1.061 25 E CA -0.388 55.998 56.400 -0.023 0.000 0.861 25 E CB 1.396 31.081 29.700 -0.024 0.000 1.056 25 E HN 0.638 nan 8.360 nan 0.000 0.407 26 V N 2.640 122.588 119.914 0.058 0.000 2.483 26 V HA 0.682 4.802 4.120 0.001 0.000 0.295 26 V C -0.023 176.139 176.094 0.114 0.000 1.035 26 V CA -0.730 61.664 62.300 0.156 0.000 0.896 26 V CB 1.133 33.084 31.823 0.213 0.000 0.986 26 V HN 0.405 nan 8.190 nan 0.000 0.447 27 V N 1.371 121.382 119.914 0.161 0.000 3.040 27 V HA 1.004 5.125 4.120 0.001 0.000 0.312 27 V C -0.436 175.732 176.094 0.123 0.000 1.115 27 V CA 0.051 62.397 62.300 0.076 0.000 0.998 27 V CB 1.816 33.656 31.823 0.027 0.000 1.042 27 V HN 1.328 nan 8.190 nan 0.000 0.433 28 T N 1.290 115.853 114.554 0.016 0.000 2.830 28 T HA 0.514 4.864 4.350 0.001 0.000 0.322 28 T C -1.235 173.436 174.700 -0.048 0.000 1.501 28 T CA 0.086 62.207 62.100 0.035 0.000 1.036 28 T CB 1.893 70.790 68.868 0.048 0.000 1.379 28 T HN 1.475 nan 8.240 nan 0.000 0.493 29 S N 2.141 117.820 115.700 -0.035 0.000 2.429 29 S HA 0.545 5.015 4.470 0.001 0.000 0.302 29 S C 0.719 175.293 174.600 -0.042 0.000 1.115 29 S CA -0.712 57.450 58.200 -0.063 0.000 1.095 29 S CB 0.223 63.368 63.200 -0.091 0.000 0.987 29 S HN 0.592 nan 8.310 nan 0.000 0.474 30 L N 2.833 124.022 121.223 -0.058 0.000 2.607 30 L HA 0.330 4.670 4.340 0.001 0.000 0.228 30 L C 0.755 177.609 176.870 -0.026 0.000 1.123 30 L CA -0.057 54.756 54.840 -0.044 0.000 0.890 30 L CB -0.063 41.954 42.059 -0.070 0.000 1.103 30 L HN 0.583 nan 8.230 nan 0.000 0.468 31 E N 1.056 121.239 120.200 -0.028 0.000 2.415 31 E HA 0.223 4.573 4.350 0.001 0.000 0.260 31 E C 1.180 177.778 176.600 -0.003 0.000 1.016 31 E CA 0.966 57.355 56.400 -0.019 0.000 0.924 31 E CB 0.377 30.061 29.700 -0.026 0.000 0.961 31 E HN 0.302 nan 8.360 nan 0.000 0.459 32 G N 4.505 113.306 108.800 0.001 0.000 2.176 32 G HA2 -0.264 3.696 3.960 0.001 0.000 0.253 32 G HA3 -0.264 3.696 3.960 0.001 0.000 0.253 32 G C 0.127 175.037 174.900 0.017 0.000 0.979 32 G CA 0.216 45.322 45.100 0.011 0.000 0.641 32 G HN 0.503 nan 8.290 nan 0.000 0.530 33 R N 1.109 121.618 120.500 0.015 0.000 2.500 33 R HA 0.563 4.904 4.340 0.001 0.000 0.275 33 R C 1.065 177.375 176.300 0.017 0.000 1.051 33 R CA 0.305 56.419 56.100 0.023 0.000 1.088 33 R CB 1.072 31.390 30.300 0.029 0.000 1.063 33 R HN 0.668 nan 8.270 nan 0.000 0.511 34 S N 1.426 117.140 115.700 0.023 0.000 2.600 34 S HA 0.132 4.603 4.470 0.001 0.000 0.265 34 S C -1.669 172.940 174.600 0.014 0.000 1.325 34 S CA -0.991 57.219 58.200 0.018 0.000 1.002 34 S CB 0.953 64.166 63.200 0.021 0.000 0.921 34 S HN 0.257 nan 8.310 nan 0.000 0.554 35 P HA -0.143 nan 4.420 nan 0.000 0.215 35 P C 1.963 179.269 177.300 0.011 0.000 1.157 35 P CA 1.992 65.095 63.100 0.005 0.000 0.874 35 P CB -0.243 31.459 31.700 0.004 0.000 0.790 36 S N -2.086 113.624 115.700 0.017 0.000 2.400 36 S HA -0.159 4.311 4.470 0.001 0.000 0.232 36 S C 1.921 176.547 174.600 0.042 0.000 1.025 36 S CA 2.020 60.234 58.200 0.024 0.000 0.993 36 S CB -1.868 61.344 63.200 0.021 0.000 0.808 36 S HN 0.105 nan 8.310 nan 0.000 0.478 37 T N 2.416 117.000 114.554 0.050 0.000 2.812 37 T HA 0.228 4.578 4.350 0.001 0.000 0.264 37 T C 1.715 176.448 174.700 0.056 0.000 1.042 37 T CA 1.249 63.402 62.100 0.089 0.000 1.140 37 T CB -0.403 68.519 68.868 0.089 0.000 0.870 37 T HN 0.404 nan 8.240 nan 0.000 0.445 38 I N 0.947 121.522 120.570 0.008 0.000 2.286 38 I HA -0.131 4.040 4.170 0.001 0.000 0.248 38 I C 2.674 178.768 176.117 -0.039 0.000 1.115 38 I CA 1.123 62.401 61.300 -0.037 0.000 1.392 38 I CB -0.242 37.739 38.000 -0.031 0.000 1.065 38 I HN 0.181 nan 8.210 nan 0.000 0.418 39 E N 1.437 121.633 120.200 -0.007 0.000 2.072 39 E HA -0.170 4.181 4.350 0.001 0.000 0.191 39 E C 2.244 178.852 176.600 0.014 0.000 0.985 39 E CA 1.414 57.812 56.400 -0.003 0.000 0.801 39 E CB -0.018 29.686 29.700 0.006 0.000 0.750 39 E HN 0.262 nan 8.360 nan 0.000 0.452 40 R N -0.090 120.448 120.500 0.064 0.000 2.081 40 R HA -0.057 4.283 4.340 0.001 0.000 0.235 40 R C 2.398 178.781 176.300 0.139 0.000 1.131 40 R CA 1.269 57.455 56.100 0.143 0.000 0.960 40 R CB -0.498 29.951 30.300 0.248 0.000 0.856 40 R HN 0.219 nan 8.270 nan 0.000 0.436 41 A N 1.354 124.135 122.820 -0.066 0.000 1.908 41 A HA -0.186 4.135 4.320 0.001 0.000 0.218 41 A C 2.064 179.484 177.584 -0.273 0.000 1.181 41 A CA 1.371 53.092 52.037 -0.527 0.000 0.627 41 A CB -0.356 18.260 19.000 -0.639 0.000 0.818 41 A HN 0.240 nan 8.150 nan 0.000 0.445 42 R N -1.287 119.126 120.500 -0.146 0.000 2.153 42 R HA -0.015 4.326 4.340 0.001 0.000 0.218 42 R C 2.053 178.320 176.300 -0.055 0.000 1.072 42 R CA 1.368 57.410 56.100 -0.097 0.000 0.990 42 R CB -0.486 29.770 30.300 -0.073 0.000 0.889 42 R HN 0.488 nan 8.270 nan 0.000 0.452 43 T N 0.696 115.234 114.554 -0.027 0.000 2.777 43 T HA -0.064 4.286 4.350 0.001 0.000 0.266 43 T C 1.933 176.633 174.700 -0.000 0.000 1.040 43 T CA 1.072 63.169 62.100 -0.005 0.000 1.141 43 T CB 0.014 68.891 68.868 0.016 0.000 0.868 43 T HN -0.010 nan 8.240 nan 0.000 0.444 44 V N 0.286 120.207 119.914 0.012 0.000 2.591 44 V HA 0.192 4.312 4.120 0.001 0.000 0.249 44 V C 1.900 177.983 176.094 -0.019 0.000 1.053 44 V CA 1.232 63.546 62.300 0.023 0.000 1.068 44 V CB -0.952 30.940 31.823 0.115 0.000 0.689 44 V HN 0.699 nan 8.190 nan 0.000 0.462 45 G N 1.062 109.825 108.800 -0.062 0.000 2.203 45 G HA2 -0.154 3.807 3.960 0.001 0.000 0.231 45 G HA3 -0.154 3.807 3.960 0.001 0.000 0.231 45 G C 0.068 174.916 174.900 -0.087 0.000 1.058 45 G CA 0.068 45.127 45.100 -0.068 0.000 0.781 45 G HN 1.003 nan 8.290 nan 0.000 0.496 46 V N -2.100 117.720 119.914 -0.157 0.000 3.003 46 V HA 0.770 4.890 4.120 0.001 0.000 0.305 46 V C 0.889 176.900 176.094 -0.138 0.000 1.078 46 V CA 0.121 62.321 62.300 -0.166 0.000 1.083 46 V CB 1.224 32.841 31.823 -0.344 0.000 1.039 46 V HN 0.405 nan 8.190 nan 0.000 0.481 47 T N 3.716 118.217 114.554 -0.089 0.000 2.779 47 T HA 0.236 4.586 4.350 0.001 0.000 0.296 47 T C 0.005 174.651 174.700 -0.091 0.000 0.938 47 T CA 0.076 62.133 62.100 -0.073 0.000 1.119 47 T CB -0.128 68.715 68.868 -0.042 0.000 0.891 47 T HN 0.883 nan 8.240 nan 0.000 0.526 48 E N 2.262 122.405 120.200 -0.096 0.000 2.229 48 E HA 0.447 4.798 4.350 0.001 0.000 0.283 48 E C 0.290 176.844 176.600 -0.076 0.000 1.030 48 E CA -0.310 56.030 56.400 -0.099 0.000 0.836 48 E CB 1.143 30.783 29.700 -0.098 0.000 1.068 48 E HN 0.493 nan 8.360 nan 0.000 0.401 49 T N 0.797 115.304 114.554 -0.077 0.000 2.647 49 T HA 0.326 4.676 4.350 0.001 0.000 0.295 49 T C -0.749 173.897 174.700 -0.091 0.000 1.126 49 T CA -0.561 61.494 62.100 -0.074 0.000 1.040 49 T CB 0.952 69.779 68.868 -0.068 0.000 1.472 49 T HN 0.452 nan 8.240 nan 0.000 0.500 50 S N 0.206 115.844 115.700 -0.102 0.000 2.632 50 S HA 0.325 4.795 4.470 0.001 0.000 0.267 50 S C 1.175 175.649 174.600 -0.210 0.000 1.276 50 S CA -0.070 58.051 58.200 -0.130 0.000 0.998 50 S CB 0.965 64.094 63.200 -0.118 0.000 0.953 50 S HN 0.868 nan 8.310 nan 0.000 0.547 51 E N 0.799 120.842 120.200 -0.261 0.000 2.058 51 E HA -0.226 4.124 4.350 0.001 0.000 0.194 51 E C 1.689 177.795 176.600 -0.823 0.000 0.997 51 E CA 1.560 57.677 56.400 -0.472 0.000 0.801 51 E CB -0.214 29.281 29.700 -0.341 0.000 0.746 51 E HN 0.861 nan 8.360 nan 0.000 0.450 52 E N 0.039 119.915 120.200 -0.541 0.000 2.204 52 E HA -0.181 4.169 4.350 0.001 0.000 0.194 52 E C 1.658 178.102 176.600 -0.261 0.000 0.989 52 E CA 1.008 57.135 56.400 -0.455 0.000 0.824 52 E CB 0.008 29.516 29.700 -0.319 0.000 0.756 52 E HN 0.245 nan 8.360 nan 0.000 0.477 53 D N -0.059 120.214 120.400 -0.213 0.000 2.149 53 D HA -0.109 4.531 4.640 0.001 0.000 0.201 53 D C 1.846 178.090 176.300 -0.095 0.000 0.972 53 D CA 0.540 54.473 54.000 -0.112 0.000 0.835 53 D CB 0.183 40.930 40.800 -0.089 0.000 0.966 53 D HN -0.057 nan 8.370 nan 0.000 0.476 54 V N 0.329 120.137 119.914 -0.177 0.000 2.295 54 V HA -0.266 3.854 4.120 0.001 0.000 0.246 54 V C 2.007 178.128 176.094 0.045 0.000 1.049 54 V CA 1.479 63.722 62.300 -0.094 0.000 1.024 54 V CB -0.842 30.884 31.823 -0.161 0.000 0.648 54 V HN 0.250 nan 8.190 nan 0.000 0.447 55 Y N 1.161 121.469 120.300 0.014 0.000 2.403 55 Y HA -0.147 4.403 4.550 0.000 0.000 0.291 55 Y C 2.764 178.695 175.900 0.051 0.000 1.143 55 Y CA 0.940 59.070 58.100 0.050 0.000 1.257 55 Y CB -1.308 37.186 38.460 0.057 0.000 0.984 55 Y HN 0.488 nan 8.280 nan 0.000 0.550 56 S N -1.937 113.859 115.700 0.159 0.000 2.527 56 S HA -0.025 4.445 4.470 0.001 0.000 0.222 56 S C 0.930 175.575 174.600 0.076 0.000 0.985 56 S CA -0.320 57.944 58.200 0.106 0.000 0.921 56 S CB -1.047 62.189 63.200 0.060 0.000 0.772 56 S HN 0.227 nan 8.310 nan 0.000 0.529 57 C N 4.427 123.768 119.300 0.068 0.000 2.679 57 C HA 0.256 4.716 4.460 0.001 0.000 0.417 57 C C -0.159 174.857 174.990 0.043 0.000 1.302 57 C CA -1.144 57.898 59.018 0.041 0.000 1.973 57 C CB 0.588 28.343 27.740 0.025 0.000 2.715 57 C HN 0.437 nan 8.230 nan 0.000 0.628 58 P HA -0.032 nan 4.420 nan 0.000 0.225 58 P C -0.074 177.243 177.300 0.029 0.000 1.148 58 P CA 1.378 64.499 63.100 0.035 0.000 0.779 58 P CB 0.144 31.863 31.700 0.033 0.000 0.780 59 V N 0.554 120.472 119.914 0.006 0.000 2.569 59 V HA 0.247 4.368 4.120 0.001 0.000 0.301 59 V C -0.292 175.741 176.094 -0.101 0.000 1.044 59 V CA -0.769 61.512 62.300 -0.031 0.000 0.874 59 V CB 2.736 34.560 31.823 0.001 0.000 1.002 59 V HN -0.317 nan 8.190 nan 0.000 0.424 60 V N 6.402 126.228 119.914 -0.147 0.000 2.444 60 V HA 0.542 4.663 4.120 0.001 0.000 0.294 60 V C -0.296 175.519 176.094 -0.465 0.000 1.022 60 V CA -0.373 61.803 62.300 -0.206 0.000 0.850 60 V CB 1.853 33.670 31.823 -0.010 0.000 0.992 60 V HN 0.709 nan 8.190 nan 0.000 0.426 61 I N 3.473 123.702 120.570 -0.568 0.000 2.354 61 I HA 0.383 4.553 4.170 0.001 0.000 0.292 61 I C 0.299 176.131 176.117 -0.474 0.000 0.989 61 I CA -0.153 60.767 61.300 -0.634 0.000 1.188 61 I CB 1.961 39.525 38.000 -0.727 0.000 1.342 61 I HN 0.582 nan 8.210 nan 0.000 0.457 62 S N 5.540 120.928 115.700 -0.520 0.000 2.410 62 S HA 0.667 5.137 4.470 0.001 0.000 0.304 62 S C -0.037 174.483 174.600 -0.133 0.000 1.095 62 S CA -0.420 57.615 58.200 -0.275 0.000 1.089 62 S CB 0.566 63.585 63.200 -0.301 0.000 0.968 62 S HN 0.703 nan 8.310 nan 0.000 0.480 63 A N 5.395 128.204 122.820 -0.020 0.000 3.258 63 A HA 0.571 4.891 4.320 0.001 0.000 0.318 63 A C 0.316 177.917 177.584 0.027 0.000 0.990 63 A CA -0.546 51.495 52.037 0.006 0.000 0.885 63 A CB -0.243 18.784 19.000 0.045 0.000 1.090 63 A HN 0.939 nan 8.150 nan 0.000 0.479 64 V N -1.341 118.592 119.914 0.032 0.000 6.042 64 V HA 0.776 4.897 4.120 0.001 0.000 0.274 64 V C 0.611 176.723 176.094 0.029 0.000 1.560 64 V CA 0.263 62.590 62.300 0.045 0.000 0.633 64 V CB 0.088 31.951 31.823 0.067 0.000 1.429 64 V HN 0.699 nan 8.190 nan 0.000 0.386 65 T N -3.926 110.647 114.554 0.033 0.000 2.940 65 T HA 0.582 4.932 4.350 0.001 0.000 0.288 65 T C -2.069 172.646 174.700 0.025 0.000 1.033 65 T CA -1.748 60.365 62.100 0.022 0.000 1.033 65 T CB 1.464 70.344 68.868 0.020 0.000 1.079 65 T HN 0.404 nan 8.240 nan 0.000 0.496 66 P HA 0.009 nan 4.420 nan 0.000 0.216 66 P C 1.718 179.032 177.300 0.023 0.000 1.153 66 P CA 1.251 64.363 63.100 0.020 0.000 0.858 66 P CB -0.328 31.377 31.700 0.009 0.000 0.789 67 G N -1.192 107.620 108.800 0.020 0.000 2.625 67 G HA2 -0.101 3.860 3.960 0.001 0.000 0.214 67 G HA3 -0.101 3.860 3.960 0.001 0.000 0.214 67 G C 1.199 176.116 174.900 0.028 0.000 1.132 67 G CA 0.346 45.458 45.100 0.020 0.000 0.782 67 G HN 0.227 nan 8.290 nan 0.000 0.538 68 V N -0.016 119.921 119.914 0.037 0.000 3.645 68 V HA 0.241 4.362 4.120 0.001 0.000 0.275 68 V C 2.724 178.857 176.094 0.064 0.000 1.356 68 V CA 0.680 63.009 62.300 0.048 0.000 1.051 68 V CB 0.484 32.339 31.823 0.052 0.000 0.828 68 V HN 0.372 nan 8.190 nan 0.000 0.441 69 A N 0.606 123.465 122.820 0.065 0.000 1.892 69 A HA -0.193 4.127 4.320 0.001 0.000 0.218 69 A C 2.125 179.768 177.584 0.097 0.000 1.188 69 A CA 1.925 54.017 52.037 0.092 0.000 0.631 69 A CB -0.426 18.626 19.000 0.087 0.000 0.822 69 A HN 0.473 nan 8.150 nan 0.000 0.447 70 L N -1.019 120.239 121.223 0.059 0.000 2.056 70 L HA -0.100 4.241 4.340 0.001 0.000 0.207 70 L C 2.862 179.748 176.870 0.026 0.000 1.078 70 L CA 1.051 55.911 54.840 0.034 0.000 0.749 70 L CB -0.815 41.249 42.059 0.010 0.000 0.901 70 L HN 0.513 nan 8.230 nan 0.000 0.433 71 G N -0.475 108.347 108.800 0.036 0.000 2.422 71 G HA2 -0.253 3.708 3.960 0.001 0.000 0.218 71 G HA3 -0.253 3.708 3.960 0.001 0.000 0.218 71 G C 1.757 176.689 174.900 0.054 0.000 1.146 71 G CA 0.810 45.932 45.100 0.036 0.000 0.769 71 G HN 0.468 nan 8.290 nan 0.000 0.547 72 A N 1.162 124.035 122.820 0.088 0.000 1.902 72 A HA 0.274 4.595 4.320 0.001 0.000 0.217 72 A C 2.815 180.458 177.584 0.098 0.000 1.181 72 A CA 2.253 54.371 52.037 0.135 0.000 0.623 72 A CB -0.771 18.338 19.000 0.183 0.000 0.818 72 A HN 0.764 nan 8.150 nan 0.000 0.443 73 A N -0.121 122.736 122.820 0.062 0.000 1.898 73 A HA -0.120 4.200 4.320 0.001 0.000 0.216 73 A C 2.161 179.628 177.584 -0.194 0.000 1.181 73 A CA 2.080 54.031 52.037 -0.144 0.000 0.620 73 A CB -0.452 18.490 19.000 -0.097 0.000 0.819 73 A HN 0.496 nan 8.150 nan 0.000 0.442 74 R N 0.188 120.630 120.500 -0.097 0.000 2.083 74 R HA -0.113 4.227 4.340 0.001 0.000 0.237 74 R C 2.213 178.456 176.300 -0.095 0.000 1.137 74 R CA 2.149 58.193 56.100 -0.093 0.000 0.951 74 R CB -0.546 29.727 30.300 -0.045 0.000 0.851 74 R HN 0.549 nan 8.270 nan 0.000 0.434 75 R N -0.479 119.993 120.500 -0.046 0.000 2.066 75 R HA -0.008 4.332 4.340 0.001 0.000 0.232 75 R C 2.305 178.497 176.300 -0.180 0.000 1.131 75 R CA 1.454 57.553 56.100 -0.001 0.000 0.955 75 R CB -0.460 29.916 30.300 0.126 0.000 0.851 75 R HN 0.355 nan 8.270 nan 0.000 0.432 76 A N 0.616 123.185 122.820 -0.418 0.000 1.969 76 A HA -0.034 4.286 4.320 0.001 0.000 0.218 76 A C 2.321 179.588 177.584 -0.529 0.000 1.169 76 A CA 1.483 52.959 52.037 -0.936 0.000 0.635 76 A CB -0.886 17.796 19.000 -0.530 0.000 0.810 76 A HN 0.464 nan 8.150 nan 0.000 0.445 77 G N -0.553 108.013 108.800 -0.389 0.000 2.498 77 G HA2 -0.204 3.756 3.960 0.001 0.000 0.219 77 G HA3 -0.204 3.756 3.960 0.001 0.000 0.219 77 G C 1.628 176.389 174.900 -0.232 0.000 1.119 77 G CA 0.746 45.668 45.100 -0.297 0.000 0.766 77 G HN 0.582 nan 8.290 nan 0.000 0.552 78 R N -1.156 119.187 120.500 -0.261 0.000 2.276 78 R HA 0.093 4.433 4.340 0.001 0.000 0.203 78 R C 1.577 177.552 176.300 -0.542 0.000 1.017 78 R CA 0.962 56.832 56.100 -0.383 0.000 1.010 78 R CB 0.002 30.022 30.300 -0.467 0.000 0.900 78 R HN 0.540 nan 8.270 nan 0.000 0.469 79 H N -1.939 117.073 119.070 -0.097 0.000 2.545 79 H HA 0.170 4.726 4.556 0.001 0.000 0.251 79 H C 0.094 175.425 175.328 0.004 0.000 0.934 79 H CA -0.337 55.709 56.048 -0.004 0.000 1.116 79 H CB 0.524 30.369 29.762 0.139 0.000 1.439 79 H HN -0.195 nan 8.280 nan 0.000 0.445 80 V N 2.734 122.687 119.914 0.065 0.000 2.557 80 V HA -0.065 4.055 4.120 0.001 0.000 0.301 80 V C 0.905 177.030 176.094 0.052 0.000 1.026 80 V CA 1.065 63.412 62.300 0.078 0.000 1.137 80 V CB 0.792 32.650 31.823 0.059 0.000 0.917 80 V HN 0.462 nan 8.190 nan 0.000 0.484 81 R N 2.598 123.140 120.500 0.070 0.000 2.487 81 R HA 0.243 4.583 4.340 0.001 0.000 0.272 81 R C 1.226 177.557 176.300 0.052 0.000 0.928 81 R CA 0.401 56.531 56.100 0.049 0.000 1.077 81 R CB 1.044 31.373 30.300 0.048 0.000 1.265 81 R HN 0.831 nan 8.270 nan 0.000 0.537 82 G N 0.916 109.754 108.800 0.064 0.000 2.975 82 G HA2 0.343 4.304 3.960 0.001 0.000 0.159 82 G HA3 0.343 4.304 3.960 0.001 0.000 0.159 82 G C -0.175 174.761 174.900 0.060 0.000 1.525 82 G CA -0.535 44.599 45.100 0.057 0.000 1.075 82 G HN -0.043 nan 8.290 nan 0.000 0.574 83 I N -0.303 120.295 120.570 0.047 0.000 2.359 83 I HA 0.277 4.448 4.170 0.001 0.000 0.294 83 I C -1.341 174.778 176.117 0.003 0.000 0.987 83 I CA -0.558 60.758 61.300 0.027 0.000 1.225 83 I CB 1.866 39.870 38.000 0.007 0.000 1.366 83 I HN 0.379 nan 8.210 nan 0.000 0.466 84 Y N 6.659 126.859 120.300 -0.166 0.000 2.342 84 Y HA 0.521 5.072 4.550 0.001 0.000 0.338 84 Y C -0.785 174.795 175.900 -0.533 0.000 0.965 84 Y CA -0.672 57.276 58.100 -0.252 0.000 1.159 84 Y CB 1.178 39.556 38.460 -0.136 0.000 1.157 84 Y HN 0.213 nan 8.280 nan 0.000 0.486 85 V N 6.526 125.967 119.914 -0.789 0.000 2.328 85 V HA 0.164 4.284 4.120 0.001 0.000 0.278 85 V C -0.388 175.197 176.094 -0.848 0.000 1.021 85 V CA -0.785 60.982 62.300 -0.888 0.000 0.838 85 V CB 1.076 32.303 31.823 -0.992 0.000 0.999 85 V HN 0.703 nan 8.190 nan 0.000 0.447 86 D N 4.418 124.359 120.400 -0.766 0.000 2.317 86 D HA 0.302 4.942 4.640 0.001 0.000 0.234 86 D C 0.116 176.262 176.300 -0.257 0.000 1.112 86 D CA -0.157 53.602 54.000 -0.402 0.000 0.840 86 D CB 1.831 42.584 40.800 -0.079 0.000 1.078 86 D HN 0.547 nan 8.370 nan 0.000 0.486 87 I N 3.610 124.067 120.570 -0.189 0.000 3.936 87 I HA 0.073 4.243 4.170 0.001 0.000 0.330 87 I C 0.006 176.096 176.117 -0.046 0.000 1.509 87 I CA -0.457 60.777 61.300 -0.110 0.000 1.126 87 I CB -0.074 37.864 38.000 -0.103 0.000 1.115 87 I HN 0.182 nan 8.210 nan 0.000 0.424 88 N N 1.808 120.494 118.700 -0.024 0.000 2.503 88 N HA 0.003 4.743 4.740 0.001 0.000 0.267 88 N C -0.085 175.431 175.510 0.010 0.000 1.214 88 N CA -0.018 53.034 53.050 0.003 0.000 0.959 88 N CB 0.502 39.005 38.487 0.026 0.000 1.142 88 N HN 0.101 nan 8.380 nan 0.000 0.455 89 N N 1.873 120.576 118.700 0.005 0.000 2.739 89 N HA 0.162 4.902 4.740 0.001 0.000 0.266 89 N C -0.781 174.733 175.510 0.007 0.000 1.168 89 N CA -0.221 52.831 53.050 0.002 0.000 1.055 89 N CB -0.615 37.866 38.487 -0.010 0.000 1.393 89 N HN 0.454 nan 8.380 nan 0.000 0.514 90 I N -1.326 119.255 120.570 0.019 0.000 3.002 90 I HA 0.607 4.777 4.170 0.001 0.000 0.310 90 I C 0.340 176.468 176.117 0.018 0.000 1.087 90 I CA -1.309 60.003 61.300 0.021 0.000 1.017 90 I CB 1.706 39.728 38.000 0.036 0.000 1.226 90 I HN 0.183 nan 8.210 nan 0.000 0.443 91 S N 1.991 117.697 115.700 0.010 0.000 2.584 91 S HA 0.294 4.764 4.470 0.001 0.000 0.270 91 S C -1.896 172.711 174.600 0.011 0.000 1.346 91 S CA -0.607 57.596 58.200 0.006 0.000 1.018 91 S CB 0.673 63.872 63.200 -0.002 0.000 0.899 91 S HN 0.594 nan 8.310 nan 0.000 0.542 92 P HA -0.092 nan 4.420 nan 0.000 0.216 92 P C 1.420 178.717 177.300 -0.005 0.000 1.150 92 P CA 1.247 64.353 63.100 0.011 0.000 0.837 92 P CB 0.068 31.774 31.700 0.009 0.000 0.786 93 E N -1.032 119.161 120.200 -0.012 0.000 2.106 93 E HA -0.112 4.238 4.350 0.001 0.000 0.192 93 E C 1.717 178.296 176.600 -0.035 0.000 0.984 93 E CA 1.576 57.960 56.400 -0.026 0.000 0.806 93 E CB -1.191 28.496 29.700 -0.023 0.000 0.750 93 E HN 0.108 nan 8.360 nan 0.000 0.458 94 T N -0.246 114.297 114.554 -0.019 0.000 2.788 94 T HA -0.106 4.244 4.350 0.001 0.000 0.268 94 T C 1.883 176.570 174.700 -0.023 0.000 1.044 94 T CA 1.253 63.343 62.100 -0.017 0.000 1.139 94 T CB -0.280 68.590 68.868 0.003 0.000 0.867 94 T HN 0.005 nan 8.240 nan 0.000 0.454 95 V N 1.626 121.539 119.914 -0.002 0.000 2.343 95 V HA -0.186 3.934 4.120 0.001 0.000 0.247 95 V C 2.626 178.606 176.094 -0.189 0.000 1.051 95 V CA 1.612 63.922 62.300 0.016 0.000 1.036 95 V CB -0.571 31.310 31.823 0.096 0.000 0.654 95 V HN 0.404 nan 8.190 nan 0.000 0.451 96 R N -0.797 119.612 120.500 -0.152 0.000 2.096 96 R HA -0.124 4.216 4.340 0.001 0.000 0.235 96 R C 2.286 178.438 176.300 -0.246 0.000 1.127 96 R CA 1.386 57.361 56.100 -0.207 0.000 0.968 96 R CB -0.326 29.905 30.300 -0.115 0.000 0.861 96 R HN 0.374 nan 8.270 nan 0.000 0.440 97 M N -0.058 119.436 119.600 -0.175 0.000 2.156 97 M HA -0.004 4.476 4.480 0.001 0.000 0.264 97 M C 2.432 178.611 176.300 -0.202 0.000 1.067 97 M CA 1.297 56.504 55.300 -0.155 0.000 1.131 97 M CB -0.965 31.579 32.600 -0.093 0.000 1.368 97 M HN 0.154 nan 8.290 nan 0.000 0.416 98 A N -0.517 122.176 122.820 -0.211 0.000 1.933 98 A HA -0.151 4.170 4.320 0.001 0.000 0.218 98 A C 2.523 179.830 177.584 -0.462 0.000 1.175 98 A CA 2.184 54.107 52.037 -0.191 0.000 0.628 98 A CB -0.935 18.089 19.000 0.040 0.000 0.814 98 A HN 0.476 nan 8.150 nan 0.000 0.444 99 S N 0.317 115.440 115.700 -0.961 0.000 2.370 99 S HA -0.186 4.285 4.470 0.001 0.000 0.226 99 S C 2.308 176.642 174.600 -0.443 0.000 1.033 99 S CA 2.196 59.722 58.200 -1.125 0.000 1.011 99 S CB -0.524 62.075 63.200 -1.000 0.000 0.852 99 S HN 0.914 nan 8.310 nan 0.000 0.457 100 S N 0.961 116.469 115.700 -0.320 0.000 2.442 100 S HA 0.049 4.520 4.470 0.001 0.000 0.236 100 S C 1.732 176.230 174.600 -0.170 0.000 1.007 100 S CA 0.874 58.956 58.200 -0.197 0.000 0.965 100 S CB -0.618 62.490 63.200 -0.153 0.000 0.773 100 S HN 0.564 nan 8.310 nan 0.000 0.504 101 L N 0.503 121.610 121.223 -0.195 0.000 2.313 101 L HA 0.210 4.551 4.340 0.001 0.000 0.214 101 L C 0.286 177.034 176.870 -0.203 0.000 1.119 101 L CA 0.280 55.013 54.840 -0.178 0.000 0.809 101 L CB -0.186 41.769 42.059 -0.173 0.000 0.933 101 L HN 0.312 nan 8.230 nan 0.000 0.449 102 I N 0.802 121.248 120.570 -0.208 0.000 2.224 102 I HA 0.022 4.192 4.170 0.001 0.000 0.293 102 I C 1.209 177.259 176.117 -0.112 0.000 1.155 102 I CA 0.377 61.565 61.300 -0.187 0.000 1.297 102 I CB 0.019 37.952 38.000 -0.111 0.000 1.487 102 I HN 0.237 nan 8.210 nan 0.000 0.564 103 E N 3.094 123.224 120.200 -0.116 0.000 2.274 103 E HA -0.099 4.252 4.350 0.001 0.000 0.194 103 E C 0.930 177.495 176.600 -0.059 0.000 0.996 103 E CA 0.903 57.251 56.400 -0.085 0.000 0.840 103 E CB 0.291 29.937 29.700 -0.091 0.000 0.772 103 E HN 0.480 nan 8.360 nan 0.000 0.491 104 K N -0.140 120.227 120.400 -0.055 0.000 2.447 104 K HA 0.210 4.530 4.320 0.001 0.000 0.205 104 K C 0.293 176.889 176.600 -0.007 0.000 1.059 104 K CA -0.156 56.113 56.287 -0.030 0.000 1.065 104 K CB 1.794 34.274 32.500 -0.033 0.000 0.885 104 K HN -0.008 nan 8.250 nan 0.000 0.545 105 G N -0.036 108.764 108.800 -0.001 0.000 3.015 105 G HA2 0.564 4.524 3.960 0.001 0.000 0.281 105 G HA3 0.564 4.524 3.960 0.001 0.000 0.281 105 G C -0.918 174.016 174.900 0.057 0.000 1.386 105 G CA -0.741 44.378 45.100 0.032 0.000 0.959 105 G HN 0.060 nan 8.290 nan 0.000 0.522 106 G N -1.303 107.543 108.800 0.077 0.000 2.367 106 G HA2 0.526 4.486 3.960 0.001 0.000 0.314 106 G HA3 0.526 4.486 3.960 0.001 0.000 0.314 106 G C -1.493 173.503 174.900 0.160 0.000 1.130 106 G CA -0.419 44.740 45.100 0.099 0.000 0.864 106 G HN 0.472 nan 8.290 nan 0.000 0.486 107 F N 2.391 122.350 119.950 0.016 0.000 2.469 107 F HA 0.656 5.183 4.527 0.001 0.000 0.332 107 F C -0.591 175.210 175.800 0.002 0.000 1.103 107 F CA -0.785 57.235 58.000 0.034 0.000 0.979 107 F CB 2.247 41.255 39.000 0.014 0.000 1.137 107 F HN 0.323 nan 8.300 nan 0.000 0.463 108 V N 4.654 124.298 119.914 -0.449 0.000 2.531 108 V HA 0.230 4.350 4.120 0.001 0.000 0.301 108 V C -1.117 174.683 176.094 -0.492 0.000 1.034 108 V CA -0.828 61.282 62.300 -0.316 0.000 0.865 108 V CB 1.659 33.252 31.823 -0.383 0.000 0.995 108 V HN 0.666 nan 8.190 nan 0.000 0.424 109 D N 4.246 124.601 120.400 -0.075 0.000 2.365 109 D HA 0.538 5.179 4.640 0.001 0.000 0.237 109 D C 0.018 176.273 176.300 -0.075 0.000 1.190 109 D CA 0.063 54.071 54.000 0.013 0.000 0.867 109 D CB 1.420 42.329 40.800 0.182 0.000 1.050 109 D HN 0.739 nan 8.370 nan 0.000 0.491 110 A N 2.897 125.618 122.820 -0.164 0.000 2.312 110 A HA 0.800 5.120 4.320 0.001 0.000 0.326 110 A C -0.654 176.917 177.584 -0.022 0.000 1.172 110 A CA -0.541 51.445 52.037 -0.084 0.000 0.821 110 A CB 1.361 20.248 19.000 -0.188 0.000 1.166 110 A HN 0.662 nan 8.150 nan 0.000 0.493 111 A N 2.372 125.208 122.820 0.026 0.000 2.359 111 A HA 0.641 4.961 4.320 0.001 0.000 0.303 111 A C -0.570 177.033 177.584 0.031 0.000 1.066 111 A CA -0.404 51.646 52.037 0.022 0.000 0.730 111 A CB 0.525 19.540 19.000 0.024 0.000 1.211 111 A HN 0.743 nan 8.150 nan 0.000 0.439 112 I N 3.504 124.086 120.570 0.020 0.000 2.452 112 I HA 0.079 4.250 4.170 0.001 0.000 0.287 112 I C 0.302 176.426 176.117 0.012 0.000 1.079 112 I CA -0.003 61.309 61.300 0.019 0.000 1.387 112 I CB 0.927 38.932 38.000 0.009 0.000 1.404 112 I HN 0.563 nan 8.210 nan 0.000 0.522 113 M N 6.327 125.935 119.600 0.014 0.000 3.007 113 M HA 0.361 4.842 4.480 0.001 0.000 0.288 113 M C 0.443 176.747 176.300 0.006 0.000 1.246 113 M CA -0.129 55.178 55.300 0.011 0.000 1.040 113 M CB -0.712 31.897 32.600 0.015 0.000 1.254 113 M HN 0.799 nan 8.290 nan 0.000 0.517 114 G N -0.325 108.474 108.800 -0.001 0.000 2.393 114 G HA2 0.212 4.172 3.960 0.001 0.000 0.264 114 G HA3 0.212 4.172 3.960 0.001 0.000 0.264 114 G C -1.544 173.347 174.900 -0.015 0.000 1.221 114 G CA -0.495 44.602 45.100 -0.006 0.000 0.912 114 G HN 0.102 nan 8.290 nan 0.000 0.483 115 S N -0.263 115.427 115.700 -0.017 0.000 2.420 115 S HA 0.453 4.923 4.470 0.001 0.000 0.313 115 S C 1.397 175.985 174.600 -0.021 0.000 1.079 115 S CA -0.139 58.046 58.200 -0.025 0.000 1.104 115 S CB 1.130 64.314 63.200 -0.026 0.000 0.969 115 S HN 0.833 nan 8.310 nan 0.000 0.471 116 V N 6.201 126.100 119.914 -0.024 0.000 2.332 116 V HA -0.136 3.985 4.120 0.001 0.000 0.248 116 V C 2.713 178.792 176.094 -0.025 0.000 1.055 116 V CA 2.171 64.456 62.300 -0.024 0.000 1.038 116 V CB -0.811 30.993 31.823 -0.032 0.000 0.651 116 V HN 0.835 nan 8.190 nan 0.000 0.450 117 R N 0.454 120.938 120.500 -0.027 0.000 2.083 117 R HA -0.144 4.196 4.340 0.001 0.000 0.237 117 R C 2.354 178.645 176.300 -0.016 0.000 1.137 117 R CA 1.892 57.978 56.100 -0.023 0.000 0.951 117 R CB -0.346 29.939 30.300 -0.024 0.000 0.851 117 R HN 0.440 nan 8.270 nan 0.000 0.434 118 R N -0.828 119.663 120.500 -0.014 0.000 2.173 118 R HA 0.111 4.451 4.340 0.001 0.000 0.208 118 R C 1.399 177.695 176.300 -0.007 0.000 1.035 118 R CA 0.768 56.863 56.100 -0.007 0.000 1.004 118 R CB 0.236 30.533 30.300 -0.004 0.000 0.917 118 R HN 0.027 nan 8.270 nan 0.000 0.462 119 K N -0.160 120.235 120.400 -0.008 0.000 2.354 119 K HA 0.191 4.511 4.320 0.001 0.000 0.194 119 K C 1.009 177.604 176.600 -0.008 0.000 1.038 119 K CA 0.694 56.977 56.287 -0.006 0.000 1.052 119 K CB 0.733 33.230 32.500 -0.005 0.000 0.861 119 K HN 0.267 nan 8.250 nan 0.000 0.535 120 G N 1.498 110.292 108.800 -0.012 0.000 2.575 120 G HA2 -0.388 3.573 3.960 0.001 0.000 0.267 120 G HA3 -0.388 3.573 3.960 0.001 0.000 0.267 120 G C 0.897 175.791 174.900 -0.010 0.000 1.264 120 G CA 0.563 45.655 45.100 -0.014 0.000 0.935 120 G HN 0.288 nan 8.290 nan 0.000 0.568 121 A N -1.119 121.697 122.820 -0.008 0.000 2.216 121 A HA 0.176 4.496 4.320 0.001 0.000 0.214 121 A C 1.782 179.367 177.584 0.002 0.000 1.160 121 A CA 2.199 54.237 52.037 0.001 0.000 0.725 121 A CB -0.289 18.714 19.000 0.006 0.000 0.784 121 A HN 0.572 nan 8.150 nan 0.000 0.472 122 D N -0.694 119.705 120.400 -0.002 0.000 2.363 122 D HA 0.061 4.701 4.640 0.001 0.000 0.226 122 D C 0.444 176.742 176.300 -0.004 0.000 1.020 122 D CA -0.056 53.942 54.000 -0.004 0.000 0.892 122 D CB -0.253 40.544 40.800 -0.005 0.000 0.900 122 D HN 0.417 nan 8.370 nan 0.000 0.531 123 I N 1.296 121.866 120.570 -0.001 0.000 2.775 123 I HA -0.093 4.077 4.170 0.001 0.000 0.290 123 I C 0.564 176.683 176.117 0.004 0.000 1.203 123 I CA -0.328 60.973 61.300 0.002 0.000 1.433 123 I CB 0.455 38.457 38.000 0.003 0.000 1.354 123 I HN -0.252 nan 8.210 nan 0.000 0.579 124 R N 7.547 128.050 120.500 0.004 0.000 2.442 124 R HA 0.446 4.786 4.340 0.001 0.000 0.291 124 R C -1.294 175.017 176.300 0.019 0.000 1.069 124 R CA 0.324 56.428 56.100 0.006 0.000 1.022 124 R CB -0.025 30.278 30.300 0.005 0.000 0.976 124 R HN 0.616 nan 8.270 nan 0.000 0.443 125 I N 6.867 127.453 120.570 0.027 0.000 2.436 125 I HA 0.336 4.507 4.170 0.001 0.000 0.289 125 I C 0.073 176.231 176.117 0.069 0.000 1.010 125 I CA -1.064 60.273 61.300 0.061 0.000 1.098 125 I CB 1.560 39.624 38.000 0.106 0.000 1.266 125 I HN 0.625 nan 8.210 nan 0.000 0.434 126 I N 3.247 123.858 120.570 0.069 0.000 2.498 126 I HA 0.941 5.112 4.170 0.001 0.000 0.301 126 I C -0.318 175.859 176.117 0.101 0.000 0.984 126 I CA -0.379 60.962 61.300 0.068 0.000 1.204 126 I CB 1.874 39.900 38.000 0.044 0.000 1.362 126 I HN 0.574 nan 8.210 nan 0.000 0.471 127 A N 3.785 126.674 122.820 0.114 0.000 2.449 127 A HA 0.799 5.120 4.320 0.001 0.000 0.302 127 A C -0.571 177.069 177.584 0.093 0.000 1.048 127 A CA -0.376 51.738 52.037 0.129 0.000 0.708 127 A CB 1.701 20.880 19.000 0.299 0.000 1.274 127 A HN 0.976 nan 8.150 nan 0.000 0.410 128 S N 0.597 116.341 115.700 0.072 0.000 2.570 128 S HA 0.982 5.452 4.470 0.001 0.000 0.286 128 S C -0.071 174.580 174.600 0.085 0.000 1.099 128 S CA -0.101 58.142 58.200 0.072 0.000 0.913 128 S CB 1.576 64.815 63.200 0.065 0.000 1.085 128 S HN 2.778 nan 8.310 nan 0.000 0.480 129 G N 1.297 110.146 108.800 0.081 0.000 2.362 129 G HA2 0.042 4.003 3.960 0.001 0.000 0.656 129 G HA3 0.042 4.003 3.960 0.001 0.000 0.656 129 G C -0.092 174.852 174.900 0.073 0.000 1.376 129 G CA -0.605 44.550 45.100 0.092 0.000 0.971 129 G HN 0.708 nan 8.290 nan 0.000 0.636 130 R N -0.311 120.230 120.500 0.067 0.000 2.120 130 R HA -0.029 4.312 4.340 0.001 0.000 0.234 130 R C 1.042 177.376 176.300 0.057 0.000 1.123 130 R CA 1.619 57.751 56.100 0.054 0.000 0.975 130 R CB 0.001 30.329 30.300 0.046 0.000 0.866 130 R HN 0.566 nan 8.270 nan 0.000 0.446 131 D N 0.069 120.509 120.400 0.067 0.000 2.342 131 D HA 0.103 4.743 4.640 0.001 0.000 0.221 131 D C 1.209 177.563 176.300 0.090 0.000 1.101 131 D CA 0.159 54.200 54.000 0.069 0.000 0.837 131 D CB 0.615 41.453 40.800 0.064 0.000 0.938 131 D HN 0.197 nan 8.370 nan 0.000 0.508 132 A N 1.372 124.248 122.820 0.093 0.000 1.902 132 A HA -0.209 4.111 4.320 0.001 0.000 0.217 132 A C 2.064 179.734 177.584 0.143 0.000 1.181 132 A CA 1.139 53.258 52.037 0.137 0.000 0.623 132 A CB -0.286 18.780 19.000 0.110 0.000 0.818 132 A HN 0.151 nan 8.150 nan 0.000 0.443 133 E N -0.891 119.360 120.200 0.085 0.000 2.160 133 E HA -0.237 4.113 4.350 0.001 0.000 0.195 133 E C 2.015 178.648 176.600 0.054 0.000 0.991 133 E CA 1.316 57.747 56.400 0.052 0.000 0.810 133 E CB -0.070 29.651 29.700 0.035 0.000 0.742 133 E HN 0.699 nan 8.360 nan 0.000 0.466 134 E N 0.480 120.729 120.200 0.080 0.000 2.106 134 E HA -0.170 4.180 4.350 0.001 0.000 0.192 134 E C 1.608 178.281 176.600 0.122 0.000 0.984 134 E CA 0.705 57.154 56.400 0.083 0.000 0.806 134 E CB -0.256 29.492 29.700 0.081 0.000 0.750 134 E HN 0.218 nan 8.360 nan 0.000 0.458 135 F N 0.560 120.504 119.950 -0.010 0.000 2.186 135 F HA -0.015 4.512 4.527 0.001 0.000 0.299 135 F C 2.091 177.887 175.800 -0.007 0.000 1.090 135 F CA 1.555 59.542 58.000 -0.022 0.000 1.307 135 F CB -0.456 38.515 39.000 -0.048 0.000 1.019 135 F HN 0.100 nan 8.300 nan 0.000 0.489 136 M N 0.283 119.787 119.600 -0.160 0.000 2.446 136 M HA -0.211 4.269 4.480 0.001 0.000 0.263 136 M C 1.809 177.994 176.300 -0.193 0.000 1.066 136 M CA 1.437 56.585 55.300 -0.253 0.000 1.087 136 M CB -0.307 32.231 32.600 -0.103 0.000 1.406 136 M HN 0.091 nan 8.290 nan 0.000 0.459 137 K N 0.215 120.550 120.400 -0.108 0.000 2.280 137 K HA -0.105 4.215 4.320 0.001 0.000 0.202 137 K C 1.540 178.094 176.600 -0.078 0.000 1.047 137 K CA 0.895 57.139 56.287 -0.072 0.000 0.942 137 K CB -0.243 32.256 32.500 -0.002 0.000 0.739 137 K HN 0.442 nan 8.250 nan 0.000 0.457 138 L N 1.129 122.291 121.223 -0.101 0.000 2.549 138 L HA -0.145 4.195 4.340 0.001 0.000 0.230 138 L C 1.388 178.213 176.870 -0.075 0.000 1.162 138 L CA 0.369 55.205 54.840 -0.006 0.000 0.834 138 L CB -0.477 41.520 42.059 -0.105 0.000 0.947 138 L HN 0.198 nan 8.230 nan 0.000 0.452 139 N N 0.783 119.385 118.700 -0.164 0.000 2.289 139 N HA -0.146 4.594 4.740 0.001 0.000 0.184 139 N C 1.762 177.170 175.510 -0.171 0.000 1.016 139 N CA 0.969 53.931 53.050 -0.147 0.000 0.872 139 N CB -0.134 38.268 38.487 -0.142 0.000 0.973 139 N HN 0.346 nan 8.380 nan 0.000 0.433 140 R N -0.610 119.719 120.500 -0.284 0.000 2.193 140 R HA -0.075 4.265 4.340 0.001 0.000 0.229 140 R C 0.404 176.348 176.300 -0.593 0.000 1.110 140 R CA 0.888 56.696 56.100 -0.487 0.000 0.988 140 R CB -0.142 29.710 30.300 -0.748 0.000 0.871 140 R HN 0.345 nan 8.270 nan 0.000 0.458 141 Y N -0.699 119.580 120.300 -0.035 0.000 2.756 141 Y HA 0.342 4.892 4.550 0.001 0.000 0.300 141 Y C 1.215 177.105 175.900 -0.017 0.000 1.113 141 Y CA -0.173 57.917 58.100 -0.018 0.000 1.291 141 Y CB 0.779 39.236 38.460 -0.005 0.000 1.175 141 Y HN 0.188 nan 8.280 nan 0.000 0.534 142 G N -0.336 108.486 108.800 0.037 0.000 2.176 142 G HA2 -0.231 3.729 3.960 0.001 0.000 0.232 142 G HA3 -0.231 3.729 3.960 0.001 0.000 0.232 142 G C 0.019 174.922 174.900 0.006 0.000 0.986 142 G CA -0.141 44.973 45.100 0.024 0.000 0.643 142 G HN 0.274 nan 8.290 nan 0.000 0.522 143 L N -0.283 120.932 121.223 -0.013 0.000 2.448 143 L HA 0.613 4.954 4.340 0.001 0.000 0.258 143 L C 0.571 177.403 176.870 -0.064 0.000 1.104 143 L CA -0.909 53.908 54.840 -0.038 0.000 0.800 143 L CB 1.024 43.041 42.059 -0.071 0.000 1.241 143 L HN 0.105 nan 8.230 nan 0.000 0.472 144 N N 1.093 119.756 118.700 -0.062 0.000 2.791 144 N HA 0.385 5.125 4.740 0.001 0.000 0.265 144 N C -1.140 174.332 175.510 -0.062 0.000 1.580 144 N CA -0.189 52.828 53.050 -0.055 0.000 0.809 144 N CB 0.103 38.573 38.487 -0.029 0.000 1.178 144 N HN 0.401 nan 8.380 nan 0.000 0.499 145 I N 0.295 120.798 120.570 -0.112 0.000 2.488 145 I HA 0.387 4.557 4.170 0.001 0.000 0.299 145 I C 0.320 176.397 176.117 -0.065 0.000 0.984 145 I CA -0.632 60.601 61.300 -0.111 0.000 1.250 145 I CB 1.585 39.403 38.000 -0.303 0.000 1.389 145 I HN 0.267 nan 8.210 nan 0.000 0.488 146 E N 4.531 124.721 120.200 -0.016 0.000 2.292 146 E HA 0.455 4.805 4.350 0.001 0.000 0.272 146 E C -1.738 174.878 176.600 0.026 0.000 0.881 146 E CA -0.702 55.696 56.400 -0.003 0.000 0.754 146 E CB 2.250 31.950 29.700 -0.000 0.000 1.201 146 E HN 0.316 nan 8.360 nan 0.000 0.425 147 V N 4.686 124.615 119.914 0.025 0.000 2.498 147 V HA 0.469 4.589 4.120 0.001 0.000 0.279 147 V C 0.272 176.387 176.094 0.033 0.000 1.048 147 V CA -0.258 62.067 62.300 0.043 0.000 0.967 147 V CB 1.008 32.854 31.823 0.038 0.000 0.988 147 V HN 0.617 nan 8.190 nan 0.000 0.473 148 R N 2.259 122.783 120.500 0.040 0.000 2.836 148 R HA 0.692 5.032 4.340 0.001 0.000 0.269 148 R C 0.388 176.708 176.300 0.032 0.000 1.010 148 R CA 0.120 56.238 56.100 0.030 0.000 0.930 148 R CB 1.719 32.035 30.300 0.027 0.000 1.218 148 R HN 1.007 nan 8.270 nan 0.000 0.473 149 G N 1.114 109.929 108.800 0.025 0.000 2.601 149 G HA2 -0.347 3.613 3.960 0.001 0.000 0.261 149 G HA3 -0.347 3.613 3.960 0.001 0.000 0.261 149 G C 0.215 175.132 174.900 0.028 0.000 1.289 149 G CA 0.557 45.672 45.100 0.025 0.000 0.920 149 G HN 0.627 nan 8.290 nan 0.000 0.571 150 R N 0.236 120.753 120.500 0.029 0.000 2.646 150 R HA 0.247 4.588 4.340 0.001 0.000 0.226 150 R C 0.732 177.054 176.300 0.038 0.000 0.928 150 R CA 0.875 56.993 56.100 0.030 0.000 1.010 150 R CB 0.748 31.061 30.300 0.021 0.000 1.516 150 R HN 0.816 nan 8.270 nan 0.000 0.621 151 E N 1.016 121.240 120.200 0.039 0.000 2.433 151 E HA 0.456 4.806 4.350 0.001 0.000 0.273 151 E C -2.954 173.684 176.600 0.064 0.000 0.950 151 E CA -2.669 53.758 56.400 0.046 0.000 0.796 151 E CB 1.864 31.577 29.700 0.022 0.000 1.330 151 E HN -0.308 nan 8.360 nan 0.000 0.455 152 P HA 0.035 nan 4.420 nan 0.000 0.264 152 P C 0.523 177.859 177.300 0.061 0.000 1.183 152 P CA 1.952 65.131 63.100 0.131 0.000 0.763 152 P CB 0.547 32.280 31.700 0.054 0.000 0.807 153 G N 2.907 111.759 108.800 0.087 0.000 2.313 153 G HA2 -0.231 3.729 3.960 0.001 0.000 0.215 153 G HA3 -0.231 3.729 3.960 0.001 0.000 0.215 153 G C 1.023 175.948 174.900 0.041 0.000 1.023 153 G CA 0.223 45.351 45.100 0.047 0.000 0.626 153 G HN 0.441 nan 8.290 nan 0.000 0.503 154 D N 1.263 121.690 120.400 0.044 0.000 2.097 154 D HA 0.137 4.777 4.640 0.001 0.000 0.197 154 D C 2.749 179.071 176.300 0.036 0.000 0.984 154 D CA 1.887 55.908 54.000 0.035 0.000 0.826 154 D CB -0.665 40.155 40.800 0.033 0.000 0.973 154 D HN 0.688 nan 8.370 nan 0.000 0.460 155 A N 0.647 123.495 122.820 0.046 0.000 1.877 155 A HA -0.165 4.155 4.320 0.001 0.000 0.216 155 A C 2.456 180.062 177.584 0.036 0.000 1.186 155 A CA 1.976 54.038 52.037 0.042 0.000 0.620 155 A CB -0.681 18.348 19.000 0.048 0.000 0.822 155 A HN 0.162 nan 8.150 nan 0.000 0.443 156 S N -0.279 115.445 115.700 0.041 0.000 2.382 156 S HA -0.038 4.432 4.470 0.001 0.000 0.228 156 S C 2.290 176.905 174.600 0.025 0.000 1.027 156 S CA 1.176 59.395 58.200 0.033 0.000 0.991 156 S CB -0.454 62.771 63.200 0.042 0.000 0.823 156 S HN 0.795 nan 8.310 nan 0.000 0.469 157 A N 1.457 124.292 122.820 0.025 0.000 1.877 157 A HA -0.054 4.266 4.320 0.001 0.000 0.216 157 A C 2.061 179.657 177.584 0.020 0.000 1.186 157 A CA 1.268 53.316 52.037 0.020 0.000 0.620 157 A CB -0.748 18.263 19.000 0.017 0.000 0.822 157 A HN 0.470 nan 8.150 nan 0.000 0.443 158 I N -0.315 120.267 120.570 0.020 0.000 2.208 158 I HA -0.304 3.866 4.170 0.001 0.000 0.245 158 I C 2.550 178.678 176.117 0.019 0.000 1.097 158 I CA 1.999 63.309 61.300 0.017 0.000 1.363 158 I CB -0.201 37.809 38.000 0.017 0.000 1.051 158 I HN 0.403 nan 8.210 nan 0.000 0.413 159 K N 0.807 121.219 120.400 0.020 0.000 2.026 159 K HA -0.240 4.080 4.320 0.001 0.000 0.208 159 K C 2.311 178.922 176.600 0.020 0.000 1.048 159 K CA 1.506 57.805 56.287 0.019 0.000 0.929 159 K CB -0.149 32.361 32.500 0.016 0.000 0.713 159 K HN 0.176 nan 8.250 nan 0.000 0.439 160 M N 1.237 120.848 119.600 0.018 0.000 2.175 160 M HA -0.131 4.349 4.480 0.001 0.000 0.264 160 M C 1.762 178.080 176.300 0.031 0.000 1.063 160 M CA 1.488 56.798 55.300 0.016 0.000 1.119 160 M CB -0.431 32.175 32.600 0.011 0.000 1.377 160 M HN 0.249 nan 8.290 nan 0.000 0.415 161 L N -0.338 120.906 121.223 0.034 0.000 2.056 161 L HA -0.186 4.154 4.340 0.001 0.000 0.207 161 L C 2.786 179.701 176.870 0.076 0.000 1.078 161 L CA 1.320 56.189 54.840 0.050 0.000 0.749 161 L CB -0.715 41.364 42.059 0.033 0.000 0.901 161 L HN 0.353 nan 8.230 nan 0.000 0.433 162 R N -0.437 120.099 120.500 0.060 0.000 2.081 162 R HA -0.182 4.159 4.340 0.001 0.000 0.235 162 R C 2.572 178.942 176.300 0.116 0.000 1.131 162 R CA 1.685 57.834 56.100 0.082 0.000 0.960 162 R CB -0.213 30.117 30.300 0.049 0.000 0.856 162 R HN 0.194 nan 8.270 nan 0.000 0.436 163 S N -0.474 115.269 115.700 0.071 0.000 2.368 163 S HA -0.147 4.324 4.470 0.001 0.000 0.225 163 S C 1.996 176.635 174.600 0.065 0.000 1.030 163 S CA 1.760 59.991 58.200 0.051 0.000 0.999 163 S CB -0.347 62.860 63.200 0.013 0.000 0.844 163 S HN 0.470 nan 8.310 nan 0.000 0.459 164 S N -0.715 115.030 115.700 0.076 0.000 2.370 164 S HA -0.158 4.312 4.470 0.001 0.000 0.226 164 S C 1.665 176.337 174.600 0.120 0.000 1.033 164 S CA 1.591 59.840 58.200 0.082 0.000 1.011 164 S CB -0.724 62.524 63.200 0.080 0.000 0.852 164 S HN 0.761 nan 8.310 nan 0.000 0.457 165 Y N 2.173 122.498 120.300 0.041 0.000 2.133 165 Y HA -0.134 4.416 4.550 0.000 0.000 0.287 165 Y C 2.839 178.779 175.900 0.066 0.000 1.134 165 Y CA 2.449 60.580 58.100 0.052 0.000 1.133 165 Y CB -0.992 37.494 38.460 0.043 0.000 0.987 165 Y HN 0.487 nan 8.280 nan 0.000 0.502 166 T N -1.842 112.808 114.554 0.160 0.000 2.833 166 T HA -0.183 4.167 4.350 0.001 0.000 0.269 166 T C 1.700 176.421 174.700 0.035 0.000 1.054 166 T CA 1.759 63.904 62.100 0.075 0.000 1.135 166 T CB -0.362 68.584 68.868 0.130 0.000 0.869 166 T HN 0.331 nan 8.240 nan 0.000 0.466 167 K N 0.815 121.253 120.400 0.064 0.000 2.116 167 K HA 0.161 4.481 4.320 0.001 0.000 0.203 167 K C 2.721 179.434 176.600 0.188 0.000 1.052 167 K CA 0.868 57.244 56.287 0.148 0.000 0.952 167 K CB -0.520 32.031 32.500 0.085 0.000 0.729 167 K HN 0.482 nan 8.250 nan 0.000 0.446 168 G N 0.944 109.778 108.800 0.055 0.000 2.418 168 G HA2 -0.207 3.753 3.960 0.001 0.000 0.217 168 G HA3 -0.207 3.753 3.960 0.001 0.000 0.217 168 G C 1.550 176.416 174.900 -0.058 0.000 1.158 168 G CA 0.617 45.720 45.100 0.005 0.000 0.771 168 G HN 0.073 nan 8.290 nan 0.000 0.545 169 V N 1.061 120.874 119.914 -0.167 0.000 2.343 169 V HA -0.187 3.933 4.120 0.001 0.000 0.247 169 V C 3.118 179.208 176.094 -0.008 0.000 1.051 169 V CA 2.194 64.411 62.300 -0.138 0.000 1.036 169 V CB -0.498 31.188 31.823 -0.229 0.000 0.654 169 V HN 0.356 nan 8.190 nan 0.000 0.451 170 S N 0.075 115.798 115.700 0.039 0.000 2.368 170 S HA -0.182 4.288 4.470 0.001 0.000 0.225 170 S C 2.198 176.825 174.600 0.045 0.000 1.030 170 S CA 1.483 59.736 58.200 0.090 0.000 0.999 170 S CB -0.444 62.877 63.200 0.201 0.000 0.844 170 S HN 0.667 nan 8.310 nan 0.000 0.459 171 A N 1.182 123.980 122.820 -0.037 0.000 1.898 171 A HA 0.054 4.374 4.320 0.001 0.000 0.216 171 A C 2.103 179.708 177.584 0.035 0.000 1.181 171 A CA 1.004 52.950 52.037 -0.152 0.000 0.620 171 A CB -0.641 18.217 19.000 -0.237 0.000 0.819 171 A HN 0.445 nan 8.150 nan 0.000 0.442 172 L N -1.086 120.156 121.223 0.031 0.000 2.046 172 L HA -0.160 4.181 4.340 0.001 0.000 0.208 172 L C 2.547 179.461 176.870 0.073 0.000 1.077 172 L CA 1.109 55.977 54.840 0.047 0.000 0.747 172 L CB -0.498 41.573 42.059 0.021 0.000 0.896 172 L HN 0.458 nan 8.230 nan 0.000 0.432 173 L N -0.764 120.514 121.223 0.091 0.000 2.017 173 L HA -0.227 4.113 4.340 0.001 0.000 0.208 173 L C 2.292 179.220 176.870 0.096 0.000 1.073 173 L CA 1.802 56.706 54.840 0.107 0.000 0.745 173 L CB -0.678 41.448 42.059 0.111 0.000 0.894 173 L HN 0.297 nan 8.230 nan 0.000 0.432 174 W N 0.830 122.101 121.300 -0.048 0.000 2.335 174 W HA -0.280 4.380 4.660 0.001 0.000 0.311 174 W C 2.636 179.123 176.519 -0.054 0.000 1.213 174 W CA 2.357 59.663 57.345 -0.066 0.000 1.274 174 W CB -0.221 29.166 29.460 -0.122 0.000 1.148 174 W HN 0.406 nan 8.180 nan 0.000 0.498 175 E N -0.946 119.321 120.200 0.113 0.000 2.077 175 E HA -0.217 4.134 4.350 0.001 0.000 0.193 175 E C 2.032 178.517 176.600 -0.191 0.000 0.989 175 E CA 2.227 58.568 56.400 -0.099 0.000 0.800 175 E CB -0.409 29.358 29.700 0.112 0.000 0.746 175 E HN 0.155 nan 8.360 nan 0.000 0.452 176 T N 1.212 115.714 114.554 -0.086 0.000 2.746 176 T HA -0.126 4.224 4.350 0.001 0.000 0.267 176 T C 1.790 176.425 174.700 -0.109 0.000 1.039 176 T CA 1.265 63.324 62.100 -0.068 0.000 1.142 176 T CB -0.140 68.723 68.868 -0.009 0.000 0.866 176 T HN 0.171 nan 8.240 nan 0.000 0.444 177 L N 0.495 121.631 121.223 -0.146 0.000 2.217 177 L HA -0.036 4.304 4.340 0.001 0.000 0.211 177 L C 2.814 179.544 176.870 -0.233 0.000 1.107 177 L CA 0.934 55.685 54.840 -0.148 0.000 0.783 177 L CB -0.810 41.180 42.059 -0.115 0.000 0.919 177 L HN 0.273 nan 8.230 nan 0.000 0.442 178 T N -0.012 114.266 114.554 -0.460 0.000 2.857 178 T HA -0.087 4.263 4.350 0.001 0.000 0.266 178 T C 2.045 176.603 174.700 -0.237 0.000 1.048 178 T CA 1.234 63.035 62.100 -0.498 0.000 1.139 178 T CB -0.059 68.188 68.868 -1.034 0.000 0.874 178 T HN 0.419 nan 8.240 nan 0.000 0.455 179 A N 1.492 124.186 122.820 -0.210 0.000 1.898 179 A HA 0.226 4.547 4.320 0.001 0.000 0.216 179 A C 2.646 180.187 177.584 -0.072 0.000 1.181 179 A CA 1.679 53.646 52.037 -0.116 0.000 0.620 179 A CB -1.104 17.839 19.000 -0.094 0.000 0.819 179 A HN 0.481 nan 8.150 nan 0.000 0.442 180 A N -1.225 121.558 122.820 -0.062 0.000 1.940 180 A HA -0.253 4.067 4.320 0.001 0.000 0.219 180 A C 2.122 179.704 177.584 -0.004 0.000 1.176 180 A CA 1.804 53.823 52.037 -0.030 0.000 0.631 180 A CB -0.994 17.995 19.000 -0.018 0.000 0.814 180 A HN 0.776 nan 8.150 nan 0.000 0.446 181 H N -0.587 118.420 119.070 -0.104 0.000 2.389 181 H HA -0.061 4.496 4.556 0.000 0.000 0.299 181 H C 1.929 177.214 175.328 -0.072 0.000 1.081 181 H CA 1.270 57.265 56.048 -0.088 0.000 1.345 181 H CB 0.061 29.757 29.762 -0.110 0.000 1.393 181 H HN 0.267 nan 8.280 nan 0.000 0.520 182 R N 0.533 120.979 120.500 -0.089 0.000 2.193 182 R HA -0.049 4.292 4.340 0.001 0.000 0.229 182 R C 2.238 178.460 176.300 -0.131 0.000 1.110 182 R CA 0.425 56.449 56.100 -0.127 0.000 0.988 182 R CB -0.371 29.890 30.300 -0.064 0.000 0.871 182 R HN 0.416 nan 8.270 nan 0.000 0.458 183 L N -0.698 120.462 121.223 -0.106 0.000 2.585 183 L HA 0.210 4.550 4.340 0.001 0.000 0.226 183 L C 0.925 177.738 176.870 -0.095 0.000 1.113 183 L CA 0.410 55.200 54.840 -0.084 0.000 0.876 183 L CB 0.089 42.113 42.059 -0.057 0.000 1.072 183 L HN 0.315 nan 8.230 nan 0.000 0.468 184 G N 0.795 109.513 108.800 -0.137 0.000 2.160 184 G HA2 -0.271 3.689 3.960 0.001 0.000 0.244 184 G HA3 -0.271 3.689 3.960 0.001 0.000 0.244 184 G C 0.438 175.302 174.900 -0.061 0.000 1.022 184 G CA 0.220 45.246 45.100 -0.123 0.000 0.741 184 G HN 0.344 nan 8.290 nan 0.000 0.508 185 L N 0.365 121.563 121.223 -0.041 0.000 2.959 185 L HA 0.216 4.556 4.340 0.001 0.000 0.259 185 L C 2.368 179.240 176.870 0.003 0.000 1.185 185 L CA 0.380 55.208 54.840 -0.020 0.000 0.998 185 L CB 0.097 42.141 42.059 -0.026 0.000 1.337 185 L HN 0.387 nan 8.230 nan 0.000 0.555 186 E N 0.771 120.988 120.200 0.028 0.000 2.085 186 E HA -0.266 4.084 4.350 0.001 0.000 0.194 186 E C 1.127 177.752 176.600 0.041 0.000 0.994 186 E CA 1.511 57.938 56.400 0.044 0.000 0.801 186 E CB -0.021 29.729 29.700 0.083 0.000 0.743 186 E HN 0.397 nan 8.360 nan 0.000 0.453 187 E N 1.169 121.392 120.200 0.038 0.000 2.106 187 E HA -0.129 4.222 4.350 0.001 0.000 0.192 187 E C 1.841 178.458 176.600 0.028 0.000 0.984 187 E CA 1.090 57.512 56.400 0.036 0.000 0.806 187 E CB -0.241 29.476 29.700 0.028 0.000 0.750 187 E HN 0.407 nan 8.360 nan 0.000 0.458 188 D N 0.318 120.725 120.400 0.011 0.000 2.097 188 D HA -0.110 4.530 4.640 0.001 0.000 0.195 188 D C 2.151 178.452 176.300 0.002 0.000 0.989 188 D CA 0.769 54.767 54.000 -0.004 0.000 0.827 188 D CB -0.132 40.658 40.800 -0.018 0.000 0.966 188 D HN 0.019 nan 8.370 nan 0.000 0.456 189 V N 1.378 121.298 119.914 0.009 0.000 2.295 189 V HA -0.220 3.901 4.120 0.001 0.000 0.246 189 V C 2.726 178.843 176.094 0.039 0.000 1.049 189 V CA 1.123 63.430 62.300 0.012 0.000 1.024 189 V CB -0.505 31.326 31.823 0.012 0.000 0.648 189 V HN 0.166 nan 8.190 nan 0.000 0.447 190 L N -0.347 120.922 121.223 0.078 0.000 2.042 190 L HA -0.228 4.112 4.340 0.001 0.000 0.210 190 L C 2.607 179.558 176.870 0.135 0.000 1.076 190 L CA 1.826 56.758 54.840 0.153 0.000 0.749 190 L CB -0.570 41.576 42.059 0.146 0.000 0.893 190 L HN 0.396 nan 8.230 nan 0.000 0.432 191 E N -0.819 119.430 120.200 0.081 0.000 2.106 191 E HA -0.204 4.146 4.350 0.001 0.000 0.192 191 E C 2.263 178.902 176.600 0.065 0.000 0.984 191 E CA 0.926 57.370 56.400 0.073 0.000 0.806 191 E CB -0.011 29.708 29.700 0.032 0.000 0.750 191 E HN 0.356 nan 8.360 nan 0.000 0.458 192 M N 0.252 119.865 119.600 0.022 0.000 2.175 192 M HA -0.083 4.398 4.480 0.001 0.000 0.264 192 M C 2.244 178.552 176.300 0.013 0.000 1.063 192 M CA 1.215 56.529 55.300 0.024 0.000 1.119 192 M CB -0.679 31.912 32.600 -0.015 0.000 1.377 192 M HN 0.153 nan 8.290 nan 0.000 0.415 193 L N 0.130 121.298 121.223 -0.092 0.000 2.083 193 L HA -0.225 4.115 4.340 0.001 0.000 0.209 193 L C 2.408 179.049 176.870 -0.381 0.000 1.083 193 L CA 1.461 56.082 54.840 -0.365 0.000 0.752 193 L CB -0.629 41.019 42.059 -0.685 0.000 0.899 193 L HN 0.424 nan 8.230 nan 0.000 0.433 194 E N -0.915 119.233 120.200 -0.085 0.000 2.274 194 E HA -0.270 4.080 4.350 0.001 0.000 0.194 194 E C 1.955 178.590 176.600 0.059 0.000 0.996 194 E CA 0.820 57.255 56.400 0.059 0.000 0.840 194 E CB -0.467 29.359 29.700 0.210 0.000 0.772 194 E HN 0.504 nan 8.360 nan 0.000 0.491 195 Y N 1.470 121.743 120.300 -0.045 0.000 2.616 195 Y HA -0.054 4.496 4.550 0.000 0.000 0.296 195 Y C 1.975 177.846 175.900 -0.049 0.000 1.154 195 Y CA 1.391 59.472 58.100 -0.032 0.000 1.325 195 Y CB 0.384 38.828 38.460 -0.028 0.000 1.007 195 Y HN 0.175 nan 8.280 nan 0.000 0.542 196 T N -2.505 112.002 114.554 -0.077 0.000 3.057 196 T HA 0.064 4.414 4.350 0.001 0.000 0.254 196 T C 1.015 175.642 174.700 -0.121 0.000 0.965 196 T CA 0.173 62.201 62.100 -0.120 0.000 0.978 196 T CB -0.005 68.820 68.868 -0.072 0.000 1.169 196 T HN 0.060 nan 8.240 nan 0.000 0.489 197 E N 1.720 121.824 120.200 -0.159 0.000 2.416 197 E HA 0.290 4.640 4.350 0.001 0.000 0.189 197 E C 1.651 178.258 176.600 0.011 0.000 1.091 197 E CA 0.550 56.891 56.400 -0.099 0.000 0.889 197 E CB -0.415 29.149 29.700 -0.226 0.000 1.015 197 E HN 0.709 nan 8.360 nan 0.000 0.479 198 G N 1.682 110.472 108.800 -0.017 0.000 3.024 198 G HA2 -0.527 3.433 3.960 0.001 0.000 0.339 198 G HA3 -0.527 3.433 3.960 0.001 0.000 0.339 198 G C 0.849 175.786 174.900 0.063 0.000 1.200 198 G CA 0.931 46.036 45.100 0.008 0.000 0.968 198 G HN 0.739 nan 8.290 nan 0.000 0.593 199 N N 1.107 119.859 118.700 0.086 0.000 2.142 199 N HA 0.307 5.047 4.740 0.001 0.000 0.235 199 N C 1.487 177.079 175.510 0.137 0.000 1.248 199 N CA 2.057 55.168 53.050 0.101 0.000 0.855 199 N CB -0.974 37.577 38.487 0.107 0.000 1.079 199 N HN 2.031 nan 8.380 nan 0.000 0.454 200 D N -0.938 119.522 120.400 0.100 0.000 2.434 200 D HA -0.006 4.634 4.640 0.001 0.000 0.228 200 D C 1.282 177.657 176.300 0.126 0.000 0.995 200 D CA 1.263 55.320 54.000 0.095 0.000 0.976 200 D CB -0.957 39.874 40.800 0.051 0.000 0.867 200 D HN 0.858 nan 8.370 nan 0.000 0.519 201 F N 0.848 120.819 119.950 0.034 0.000 2.198 201 F HA -0.494 4.033 4.527 0.000 0.000 0.263 201 F C 2.353 178.176 175.800 0.037 0.000 1.113 201 F CA 3.309 61.332 58.000 0.038 0.000 1.493 201 F CB -0.596 38.428 39.000 0.041 0.000 0.848 201 F HN 0.251 nan 8.300 nan 0.000 0.488 202 R N -0.031 120.577 120.500 0.181 0.000 2.140 202 R HA -0.238 4.102 4.340 0.001 0.000 0.250 202 R C 2.147 178.414 176.300 -0.055 0.000 1.150 202 R CA 2.095 58.244 56.100 0.081 0.000 0.966 202 R CB -0.369 30.016 30.300 0.141 0.000 0.869 202 R HN 0.511 nan 8.270 nan 0.000 0.445 203 E N -0.290 119.886 120.200 -0.039 0.000 2.051 203 E HA -0.056 4.294 4.350 0.001 0.000 0.189 203 E C 2.063 178.609 176.600 -0.090 0.000 0.979 203 E CA 1.151 57.524 56.400 -0.045 0.000 0.803 203 E CB -0.155 29.539 29.700 -0.011 0.000 0.761 203 E HN 0.266 nan 8.360 nan 0.000 0.451 204 S N 0.886 116.509 115.700 -0.128 0.000 2.442 204 S HA -0.090 4.380 4.470 0.001 0.000 0.236 204 S C 1.893 176.364 174.600 -0.216 0.000 1.007 204 S CA 0.911 59.027 58.200 -0.140 0.000 0.965 204 S CB 0.006 63.133 63.200 -0.123 0.000 0.773 204 S HN 0.347 nan 8.310 nan 0.000 0.504 205 A N 1.186 123.786 122.820 -0.366 0.000 1.903 205 A HA 0.197 4.517 4.320 0.001 0.000 0.213 205 A C 1.993 179.483 177.584 -0.158 0.000 1.185 205 A CA 0.543 52.353 52.037 -0.377 0.000 0.628 205 A CB -0.537 18.039 19.000 -0.705 0.000 0.830 205 A HN 0.492 nan 8.150 nan 0.000 0.446 206 I N 0.745 121.247 120.570 -0.113 0.000 2.361 206 I HA -0.238 3.932 4.170 0.001 0.000 0.251 206 I C 2.519 178.621 176.117 -0.025 0.000 1.133 206 I CA 2.007 63.280 61.300 -0.045 0.000 1.413 206 I CB -0.013 37.970 38.000 -0.027 0.000 1.073 206 I HN 0.470 nan 8.210 nan 0.000 0.424 207 S N 1.102 116.782 115.700 -0.033 0.000 2.377 207 S HA -0.223 4.248 4.470 0.001 0.000 0.223 207 S C 2.219 176.823 174.600 0.006 0.000 1.030 207 S CA 0.869 59.063 58.200 -0.010 0.000 0.970 207 S CB -0.633 62.560 63.200 -0.012 0.000 0.830 207 S HN 0.596 nan 8.310 nan 0.000 0.473 208 R N 0.753 121.249 120.500 -0.008 0.000 2.096 208 R HA -0.016 4.324 4.340 0.001 0.000 0.235 208 R C 2.315 178.648 176.300 0.055 0.000 1.127 208 R CA 1.431 57.543 56.100 0.021 0.000 0.968 208 R CB -0.602 29.694 30.300 -0.006 0.000 0.861 208 R HN 0.444 nan 8.270 nan 0.000 0.440 209 L N 1.392 122.642 121.223 0.045 0.000 2.017 209 L HA -0.127 4.214 4.340 0.001 0.000 0.208 209 L C 2.191 179.111 176.870 0.084 0.000 1.073 209 L CA 1.797 56.689 54.840 0.088 0.000 0.745 209 L CB -0.325 41.780 42.059 0.077 0.000 0.894 209 L HN 0.068 nan 8.230 nan 0.000 0.432 210 K N -0.498 119.932 120.400 0.049 0.000 2.026 210 K HA -0.075 4.245 4.320 0.001 0.000 0.208 210 K C 2.167 178.780 176.600 0.022 0.000 1.048 210 K CA 1.664 57.969 56.287 0.029 0.000 0.929 210 K CB -0.647 31.859 32.500 0.011 0.000 0.713 210 K HN 0.376 nan 8.250 nan 0.000 0.439 211 S N 1.045 116.773 115.700 0.047 0.000 2.368 211 S HA -0.094 4.376 4.470 0.001 0.000 0.225 211 S C 2.169 176.841 174.600 0.121 0.000 1.030 211 S CA 1.333 59.585 58.200 0.087 0.000 0.999 211 S CB -0.204 63.077 63.200 0.134 0.000 0.844 211 S HN 0.225 nan 8.310 nan 0.000 0.459 212 S N 0.501 116.283 115.700 0.136 0.000 2.399 212 S HA -0.099 4.371 4.470 0.001 0.000 0.231 212 S C 2.020 176.718 174.600 0.164 0.000 1.022 212 S CA 1.071 59.398 58.200 0.213 0.000 0.983 212 S CB -0.418 62.948 63.200 0.277 0.000 0.803 212 S HN 0.645 nan 8.310 nan 0.000 0.480 213 C N 0.748 120.087 119.300 0.066 0.000 2.505 213 C HA 0.225 4.685 4.460 0.001 0.000 0.279 213 C C 2.358 177.332 174.990 -0.028 0.000 1.316 213 C CA -0.262 58.761 59.018 0.007 0.000 1.720 213 C CB -1.246 26.500 27.740 0.010 0.000 2.050 213 C HN 0.544 nan 8.230 nan 0.000 0.493 214 I N 0.329 120.845 120.570 -0.089 0.000 2.163 214 I HA -0.207 3.964 4.170 0.001 0.000 0.243 214 I C 1.603 177.556 176.117 -0.272 0.000 1.085 214 I CA 1.466 62.625 61.300 -0.235 0.000 1.347 214 I CB -0.445 37.314 38.000 -0.400 0.000 1.044 214 I HN 0.503 nan 8.210 nan 0.000 0.408 215 H N 0.449 119.525 119.070 0.009 0.000 2.550 215 H HA 0.384 4.940 4.556 0.001 0.000 0.304 215 H C 1.662 176.982 175.328 -0.014 0.000 1.086 215 H CA 0.374 56.417 56.048 -0.009 0.000 1.089 215 H CB 0.184 29.932 29.762 -0.023 0.000 1.528 215 H HN 0.250 nan 8.280 nan 0.000 0.539 216 A N 1.004 123.880 122.820 0.093 0.000 1.940 216 A HA -0.227 4.094 4.320 0.001 0.000 0.219 216 A C 2.513 180.144 177.584 0.079 0.000 1.176 216 A CA 1.591 53.695 52.037 0.111 0.000 0.631 216 A CB -0.309 18.739 19.000 0.079 0.000 0.814 216 A HN 0.353 nan 8.150 nan 0.000 0.446 217 R N -0.878 119.656 120.500 0.056 0.000 2.073 217 R HA -0.171 4.169 4.340 0.001 0.000 0.234 217 R C 2.381 178.723 176.300 0.069 0.000 1.134 217 R CA 1.806 57.941 56.100 0.058 0.000 0.952 217 R CB -0.221 30.100 30.300 0.035 0.000 0.850 217 R HN 0.383 nan 8.270 nan 0.000 0.433 218 R N 0.556 121.077 120.500 0.035 0.000 2.075 218 R HA -0.010 4.330 4.340 0.001 0.000 0.232 218 R C 2.099 178.345 176.300 -0.090 0.000 1.126 218 R CA 1.444 57.535 56.100 -0.015 0.000 0.963 218 R CB -0.262 30.019 30.300 -0.032 0.000 0.858 218 R HN 0.135 nan 8.270 nan 0.000 0.435 219 R N -0.617 119.786 120.500 -0.161 0.000 2.096 219 R HA -0.170 4.170 4.340 0.001 0.000 0.235 219 R C 2.068 178.104 176.300 -0.441 0.000 1.127 219 R CA 1.602 57.436 56.100 -0.442 0.000 0.968 219 R CB -0.994 28.808 30.300 -0.831 0.000 0.861 219 R HN 0.386 nan 8.270 nan 0.000 0.440 220 Y N 2.347 122.468 120.300 -0.297 0.000 2.181 220 Y HA -0.172 4.379 4.550 0.000 0.000 0.288 220 Y C 2.114 177.954 175.900 -0.099 0.000 1.146 220 Y CA 1.540 59.563 58.100 -0.128 0.000 1.164 220 Y CB 0.040 38.491 38.460 -0.015 0.000 0.982 220 Y HN -0.035 nan 8.280 nan 0.000 0.515 221 E N 0.550 120.699 120.200 -0.086 0.000 2.077 221 E HA -0.204 4.146 4.350 0.001 0.000 0.193 221 E C 2.059 178.550 176.600 -0.182 0.000 0.989 221 E CA 1.593 57.911 56.400 -0.135 0.000 0.800 221 E CB -0.364 29.319 29.700 -0.028 0.000 0.746 221 E HN 0.678 nan 8.360 nan 0.000 0.452 222 E N -0.017 120.079 120.200 -0.173 0.000 2.110 222 E HA -0.132 4.218 4.350 0.001 0.000 0.193 222 E C 1.985 178.479 176.600 -0.177 0.000 0.988 222 E CA 0.798 57.100 56.400 -0.163 0.000 0.804 222 E CB -0.012 29.584 29.700 -0.174 0.000 0.745 222 E HN 0.116 nan 8.360 nan 0.000 0.458 223 M N 0.588 120.047 119.600 -0.235 0.000 2.254 223 M HA -0.100 4.380 4.480 0.001 0.000 0.265 223 M C 1.802 177.994 176.300 -0.180 0.000 1.066 223 M CA 1.369 56.560 55.300 -0.182 0.000 1.123 223 M CB -0.405 32.109 32.600 -0.143 0.000 1.388 223 M HN -0.006 nan 8.290 nan 0.000 0.425 224 K N 0.037 120.275 120.400 -0.269 0.000 2.097 224 K HA -0.167 4.153 4.320 0.001 0.000 0.206 224 K C 1.832 178.355 176.600 -0.128 0.000 1.049 224 K CA 1.279 57.432 56.287 -0.223 0.000 0.933 224 K CB -0.121 32.216 32.500 -0.273 0.000 0.717 224 K HN 0.482 nan 8.250 nan 0.000 0.442 225 E N 0.569 120.699 120.200 -0.115 0.000 2.047 225 E HA -0.139 4.211 4.350 0.001 0.000 0.191 225 E C 2.113 178.680 176.600 -0.055 0.000 0.987 225 E CA 0.991 57.347 56.400 -0.073 0.000 0.799 225 E CB -0.076 29.585 29.700 -0.066 0.000 0.752 225 E HN -0.005 nan 8.360 nan 0.000 0.449 226 V N 1.585 121.464 119.914 -0.060 0.000 2.332 226 V HA -0.316 3.804 4.120 0.001 0.000 0.248 226 V C 2.536 178.616 176.094 -0.024 0.000 1.055 226 V CA 2.191 64.471 62.300 -0.034 0.000 1.038 226 V CB -0.506 31.299 31.823 -0.029 0.000 0.651 226 V HN 0.256 nan 8.190 nan 0.000 0.450 227 Q N 0.512 120.290 119.800 -0.037 0.000 2.061 227 Q HA -0.237 4.103 4.340 0.001 0.000 0.204 227 Q C 1.772 177.760 176.000 -0.021 0.000 0.984 227 Q CA 2.398 58.186 55.803 -0.025 0.000 0.846 227 Q CB -0.570 28.145 28.738 -0.038 0.000 0.902 227 Q HN 0.621 nan 8.270 nan 0.000 0.421 228 D N -0.487 119.895 120.400 -0.030 0.000 2.117 228 D HA -0.146 4.494 4.640 0.001 0.000 0.197 228 D C 1.916 178.208 176.300 -0.014 0.000 0.987 228 D CA 1.532 55.519 54.000 -0.022 0.000 0.829 228 D CB -0.205 40.578 40.800 -0.027 0.000 0.961 228 D HN 0.405 nan 8.370 nan 0.000 0.460 229 M N -0.079 119.512 119.600 -0.014 0.000 2.086 229 M HA -0.099 4.381 4.480 0.001 0.000 0.261 229 M C 2.354 178.654 176.300 -0.001 0.000 1.067 229 M CA 0.981 56.276 55.300 -0.007 0.000 1.116 229 M CB -0.245 32.351 32.600 -0.006 0.000 1.348 229 M HN -0.007 nan 8.290 nan 0.000 0.407 230 L N -0.053 121.171 121.223 0.002 0.000 2.131 230 L HA -0.174 4.167 4.340 0.001 0.000 0.210 230 L C 2.722 179.595 176.870 0.005 0.000 1.092 230 L CA 0.998 55.842 54.840 0.008 0.000 0.759 230 L CB -0.707 41.360 42.059 0.014 0.000 0.903 230 L HN 0.316 nan 8.230 nan 0.000 0.435 231 A N -0.408 122.412 122.820 0.001 0.000 2.125 231 A HA -0.193 4.127 4.320 0.001 0.000 0.219 231 A C 2.034 179.617 177.584 -0.001 0.000 1.156 231 A CA 1.290 53.327 52.037 0.000 0.000 0.671 231 A CB -0.342 18.656 19.000 -0.003 0.000 0.794 231 A HN 0.483 nan 8.150 nan 0.000 0.459 232 E N -1.076 119.122 120.200 -0.002 0.000 2.274 232 E HA -0.037 4.313 4.350 0.001 0.000 0.194 232 E C 1.680 178.278 176.600 -0.002 0.000 0.996 232 E CA 1.015 57.412 56.400 -0.004 0.000 0.840 232 E CB 0.072 29.769 29.700 -0.006 0.000 0.772 232 E HN 0.463 nan 8.360 nan 0.000 0.491 233 V N 0.426 120.340 119.914 0.001 0.000 3.151 233 V HA 0.194 4.314 4.120 0.001 0.000 0.241 233 V C 0.523 176.620 176.094 0.005 0.000 1.173 233 V CA 0.210 62.512 62.300 0.003 0.000 1.154 233 V CB 0.460 32.286 31.823 0.005 0.000 0.898 233 V HN 0.167 nan 8.190 nan 0.000 0.473 234 I N -2.699 117.875 120.570 0.007 0.000 3.516 234 I HA 0.634 4.804 4.170 0.001 0.000 0.307 234 I C -1.533 174.590 176.117 0.009 0.000 1.157 234 I CA -1.005 60.300 61.300 0.009 0.000 0.983 234 I CB 1.752 39.761 38.000 0.013 0.000 1.351 234 I HN -0.183 nan 8.210 nan 0.000 0.484 235 D N 3.307 123.713 120.400 0.010 0.000 2.485 235 D HA 0.364 5.005 4.640 0.001 0.000 0.229 235 D C -2.295 174.014 176.300 0.014 0.000 1.101 235 D CA -0.872 53.134 54.000 0.010 0.000 0.906 235 D CB 0.673 41.479 40.800 0.010 0.000 1.019 235 D HN 0.395 nan 8.370 nan 0.000 0.516 236 P HA 0.037 nan 4.420 nan 0.000 0.268 236 P C 0.546 177.859 177.300 0.021 0.000 1.204 236 P CA -0.275 62.837 63.100 0.019 0.000 0.768 236 P CB 1.938 33.648 31.700 0.018 0.000 0.842 237 V N 2.928 122.857 119.914 0.025 0.000 2.908 237 V HA -0.056 4.064 4.120 0.001 0.000 0.240 237 V C 2.396 178.508 176.094 0.030 0.000 1.117 237 V CA 0.925 63.241 62.300 0.026 0.000 1.133 237 V CB -0.598 31.240 31.823 0.026 0.000 0.857 237 V HN 0.393 nan 8.190 nan 0.000 0.478 238 M N 0.162 119.783 119.600 0.034 0.000 2.175 238 M HA -0.031 4.449 4.480 0.001 0.000 0.264 238 M C -0.126 176.199 176.300 0.042 0.000 1.063 238 M CA 1.801 57.123 55.300 0.038 0.000 1.119 238 M CB -2.336 30.290 32.600 0.042 0.000 1.377 238 M HN 0.253 nan 8.290 nan 0.000 0.415 239 P HA -0.098 nan 4.420 nan 0.000 0.218 239 P C 1.473 178.799 177.300 0.044 0.000 1.148 239 P CA 1.349 64.474 63.100 0.041 0.000 0.822 239 P CB -0.268 31.445 31.700 0.022 0.000 0.784 240 T N -1.293 113.283 114.554 0.037 0.000 2.652 240 T HA -0.191 4.159 4.350 0.001 0.000 0.267 240 T C 1.821 176.554 174.700 0.054 0.000 1.039 240 T CA 1.600 63.725 62.100 0.042 0.000 1.153 240 T CB -1.246 67.643 68.868 0.034 0.000 0.863 240 T HN 0.174 nan 8.240 nan 0.000 0.428 241 C N 0.622 119.951 119.300 0.048 0.000 2.466 241 C HA 0.132 4.593 4.460 0.001 0.000 0.278 241 C C 2.668 177.687 174.990 0.048 0.000 1.288 241 C CA -0.092 58.954 59.018 0.046 0.000 1.722 241 C CB -1.238 26.525 27.740 0.038 0.000 2.017 241 C HN 0.539 nan 8.230 nan 0.000 0.488 242 I N 0.748 121.354 120.570 0.059 0.000 2.208 242 I HA -0.227 3.943 4.170 0.001 0.000 0.245 242 I C 2.394 178.601 176.117 0.150 0.000 1.097 242 I CA 1.693 63.039 61.300 0.076 0.000 1.363 242 I CB -0.373 37.703 38.000 0.126 0.000 1.051 242 I HN 0.310 nan 8.210 nan 0.000 0.413 243 I N 0.396 121.065 120.570 0.165 0.000 2.226 243 I HA -0.294 3.877 4.170 0.001 0.000 0.245 243 I C 2.721 178.994 176.117 0.259 0.000 1.100 243 I CA 1.355 62.794 61.300 0.231 0.000 1.374 243 I CB -0.274 37.791 38.000 0.108 0.000 1.057 243 I HN 0.183 nan 8.210 nan 0.000 0.413 244 R N 0.245 120.828 120.500 0.138 0.000 2.105 244 R HA -0.163 4.177 4.340 0.001 0.000 0.239 244 R C 2.191 178.494 176.300 0.004 0.000 1.135 244 R CA 1.199 57.349 56.100 0.084 0.000 0.967 244 R CB -0.222 30.113 30.300 0.057 0.000 0.861 244 R HN 0.318 nan 8.270 nan 0.000 0.442 245 I N 0.031 120.560 120.570 -0.068 0.000 2.202 245 I HA -0.225 3.945 4.170 0.001 0.000 0.242 245 I C 2.088 177.956 176.117 -0.416 0.000 1.091 245 I CA 1.512 62.641 61.300 -0.284 0.000 1.368 245 I CB -0.901 36.872 38.000 -0.377 0.000 1.058 245 I HN 0.069 nan 8.210 nan 0.000 0.410 246 F N 1.268 121.168 119.950 -0.084 0.000 2.269 246 F HA -0.232 4.295 4.527 0.000 0.000 0.301 246 F C 2.297 178.040 175.800 -0.095 0.000 1.082 246 F CA 1.314 59.277 58.000 -0.062 0.000 1.360 246 F CB -0.302 38.752 39.000 0.090 0.000 1.041 246 F HN 0.144 nan 8.300 nan 0.000 0.512 247 D N 0.444 120.877 120.400 0.056 0.000 2.117 247 D HA -0.159 4.481 4.640 0.001 0.000 0.197 247 D C 2.007 178.195 176.300 -0.188 0.000 0.987 247 D CA 1.430 55.305 54.000 -0.208 0.000 0.829 247 D CB 0.023 40.764 40.800 -0.100 0.000 0.961 247 D HN 0.126 nan 8.370 nan 0.000 0.460 248 K N -0.221 120.072 120.400 -0.178 0.000 2.025 248 K HA -0.025 4.295 4.320 0.001 0.000 0.207 248 K C 2.292 178.748 176.600 -0.240 0.000 1.049 248 K CA 0.658 56.828 56.287 -0.195 0.000 0.933 248 K CB -0.231 32.134 32.500 -0.225 0.000 0.714 248 K HN 0.209 nan 8.250 nan 0.000 0.438 249 L N 1.431 122.436 121.223 -0.365 0.000 2.351 249 L HA -0.190 4.150 4.340 0.001 0.000 0.220 249 L C 0.902 177.690 176.870 -0.137 0.000 1.127 249 L CA 0.945 55.593 54.840 -0.321 0.000 0.786 249 L CB -0.551 41.297 42.059 -0.352 0.000 0.914 249 L HN 0.147 nan 8.230 nan 0.000 0.443 258 A N 0.659 123.471 122.820 -0.014 0.000 1.896 258 A HA 0.046 4.366 4.320 0.001 0.000 0.220 258 A C 2.750 180.299 177.584 -0.058 0.000 1.206 258 A CA 4.183 56.207 52.037 -0.021 0.000 0.647 258 A CB -1.109 17.882 19.000 -0.015 0.000 0.828 258 A HN 1.949 nan 8.150 nan 0.000 0.455 259 R N -1.275 119.174 120.500 -0.086 0.000 2.185 259 R HA -0.004 4.336 4.340 0.001 0.000 0.247 259 R C 2.539 178.691 176.300 -0.246 0.000 1.159 259 R CA 2.715 58.688 56.100 -0.212 0.000 0.988 259 R CB -2.276 27.953 30.300 -0.119 0.000 0.871 259 R HN 1.382 nan 8.270 nan 0.000 0.458 260 L N -0.706 120.456 121.223 -0.102 0.000 2.131 260 L HA 0.000 4.341 4.340 0.001 0.000 0.210 260 L C 2.952 179.805 176.870 -0.029 0.000 1.092 260 L CA 3.032 57.839 54.840 -0.055 0.000 0.759 260 L CB -2.016 40.033 42.059 -0.016 0.000 0.903 260 L HN 0.755 nan 8.230 nan 0.000 0.435 261 Q N 0.300 120.097 119.800 -0.006 0.000 2.230 261 Q HA 0.223 4.563 4.340 0.001 0.000 0.202 261 Q C 1.903 178.019 176.000 0.193 0.000 0.963 261 Q CA 0.948 56.816 55.803 0.108 0.000 0.866 261 Q CB -1.060 27.765 28.738 0.145 0.000 0.931 261 Q HN 1.155 nan 8.270 nan 0.000 0.452 262 G N -1.560 107.200 108.800 -0.066 0.000 2.985 262 G HA2 0.409 4.369 3.960 0.001 0.000 0.282 262 G HA3 0.409 4.369 3.960 0.001 0.000 0.282 262 G C 0.607 175.425 174.900 -0.136 0.000 0.791 262 G CA 0.436 45.390 45.100 -0.244 0.000 1.934 262 G HN 1.029 nan 8.290 nan 0.000 0.563 263 C N 1.128 120.470 119.300 0.069 0.000 4.015 263 C HA 0.828 5.288 4.460 0.001 0.000 0.323 263 C C 1.458 176.544 174.990 0.159 0.000 1.724 263 C CA 0.606 59.682 59.018 0.097 0.000 1.828 263 C CB -0.777 27.015 27.740 0.087 0.000 3.083 263 C HN 1.831 nan 8.230 nan 0.000 0.640 264 A N 0.000 123.023 122.820 0.338 0.000 2.254 264 A HA 0.000 4.320 4.320 0.001 0.000 0.244 264 A CA 0.000 52.269 52.037 0.386 0.000 0.836 264 A CB 0.000 19.145 19.000 0.241 0.000 0.831 264 A HN 0.000 nan 8.150 nan 0.000 0.486