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 1h5q_1_D DATA FIRST_RESID 3 DATA SEQUENCE PGFTISFVNK TIIVTGGNRG IGLAFTRAVA AAGANVAVIY RSAADAVEVT DATA SEQUENCE EKVGKEFGVK TKAYQCDVSN TDIVTKTIQQ IDADLGPISG LIANAGVSVV DATA SEQUENCE KPATELTHED FAFVYDVNVF GVFNTCRAVA KLWLQKQQKG SIVVTSSMSS DATA SEQUENCE QIINQSSLNG SLTQVFYNSS KAACSNLVKG LAAEWASAGI RVNALSPGYV DATA SEQUENCE NTDQTAHMDK KIRDHQASNI PLNRFAQPEE MTGQAILLLS DHATYMTGGE DATA SEQUENCE YFIDGGQLIW 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.313 177.300 0.021 0.000 1.155 3 P CA 0.000 63.108 63.100 0.013 0.000 0.800 3 P CB 0.000 31.709 31.700 0.014 0.000 0.726 4 G N -0.959 107.861 108.800 0.035 0.000 2.359 4 G HA2 0.355 4.315 3.960 -0.000 0.000 0.314 4 G HA3 0.355 4.315 3.960 -0.000 0.000 0.314 4 G C -2.211 172.746 174.900 0.096 0.000 1.364 4 G CA -0.704 44.434 45.100 0.063 0.000 0.978 4 G HN 0.536 nan 8.290 nan 0.000 0.615 5 F N 1.757 121.683 119.950 -0.040 0.000 2.391 5 F HA 0.716 5.243 4.527 -0.000 0.000 0.359 5 F C 0.307 176.082 175.800 -0.043 0.000 1.122 5 F CA -0.079 57.885 58.000 -0.060 0.000 1.120 5 F CB 1.610 40.555 39.000 -0.092 0.000 1.142 5 F HN 0.459 nan 8.300 nan 0.000 0.483 6 T N 7.509 121.781 114.554 -0.470 0.000 2.841 6 T HA 0.608 4.958 4.350 -0.000 0.000 0.283 6 T C -0.581 173.843 174.700 -0.460 0.000 1.000 6 T CA -0.512 61.381 62.100 -0.345 0.000 0.977 6 T CB 1.404 70.158 68.868 -0.190 0.000 0.979 6 T HN 0.383 nan 8.240 nan 0.000 0.446 7 I N 2.308 122.662 120.570 -0.360 0.000 2.439 7 I HA 0.468 4.638 4.170 -0.000 0.000 0.285 7 I C -0.128 175.689 176.117 -0.499 0.000 1.021 7 I CA -0.686 60.362 61.300 -0.419 0.000 1.091 7 I CB 1.892 39.668 38.000 -0.373 0.000 1.242 7 I HN 0.515 nan 8.210 nan 0.000 0.439 8 S N 5.429 120.843 115.700 -0.477 0.000 2.473 8 S HA 0.570 5.040 4.470 -0.000 0.000 0.307 8 S C -0.404 173.968 174.600 -0.380 0.000 1.094 8 S CA -0.370 57.606 58.200 -0.373 0.000 1.070 8 S CB 0.717 63.807 63.200 -0.183 0.000 1.019 8 S HN 0.417 nan 8.310 nan 0.000 0.480 9 F N 3.456 123.386 119.950 -0.033 0.000 2.750 9 F HA 0.342 4.869 4.527 -0.000 0.000 0.297 9 F C 0.402 176.190 175.800 -0.019 0.000 1.138 9 F CA -0.697 57.285 58.000 -0.030 0.000 1.346 9 F CB 0.111 39.096 39.000 -0.025 0.000 0.965 9 F HN 0.300 nan 8.300 nan 0.000 0.514 10 V N 2.444 122.422 119.914 0.105 0.000 2.540 10 V HA -0.027 4.093 4.120 -0.000 0.000 0.297 10 V C 0.639 176.771 176.094 0.063 0.000 1.024 10 V CA 0.144 62.486 62.300 0.070 0.000 1.105 10 V CB -0.130 31.710 31.823 0.029 0.000 0.938 10 V HN 0.620 nan 8.190 nan 0.000 0.482 11 N N 2.689 121.423 118.700 0.057 0.000 2.776 11 N HA -0.168 4.572 4.740 -0.000 0.000 0.250 11 N C -0.252 175.285 175.510 0.045 0.000 1.112 11 N CA 1.020 54.095 53.050 0.042 0.000 0.733 11 N CB -0.790 37.713 38.487 0.027 0.000 1.097 11 N HN 0.786 nan 8.380 nan 0.000 0.558 12 K N -0.116 120.322 120.400 0.063 0.000 2.375 12 K HA 0.537 4.857 4.320 -0.000 0.000 0.249 12 K C -0.422 176.189 176.600 0.017 0.000 0.942 12 K CA -0.464 55.852 56.287 0.049 0.000 0.806 12 K CB 1.877 34.434 32.500 0.094 0.000 1.227 12 K HN -0.140 nan 8.250 nan 0.000 0.430 13 T N 2.433 116.984 114.554 -0.005 0.000 2.823 13 T HA 0.496 4.846 4.350 -0.000 0.000 0.279 13 T C -0.577 174.084 174.700 -0.065 0.000 0.998 13 T CA -0.631 61.457 62.100 -0.020 0.000 0.994 13 T CB 0.639 69.509 68.868 0.003 0.000 0.960 13 T HN 0.238 nan 8.240 nan 0.000 0.448 14 I N 3.683 124.194 120.570 -0.098 0.000 2.465 14 I HA 0.459 4.629 4.170 -0.000 0.000 0.291 14 I C -0.080 175.984 176.117 -0.089 0.000 1.014 14 I CA -0.931 60.288 61.300 -0.136 0.000 1.093 14 I CB 1.754 39.607 38.000 -0.246 0.000 1.267 14 I HN 0.587 nan 8.210 nan 0.000 0.431 15 I N 5.913 126.426 120.570 -0.094 0.000 2.385 15 I HA 0.418 4.588 4.170 -0.000 0.000 0.294 15 I C -0.374 175.694 176.117 -0.083 0.000 0.988 15 I CA -0.745 60.499 61.300 -0.094 0.000 1.265 15 I CB 1.745 39.657 38.000 -0.148 0.000 1.388 15 I HN 0.138 nan 8.210 nan 0.000 0.480 16 V N 4.223 124.115 119.914 -0.038 0.000 2.447 16 V HA 0.241 4.361 4.120 -0.000 0.000 0.292 16 V C 0.146 176.251 176.094 0.019 0.000 1.021 16 V CA -0.715 61.578 62.300 -0.013 0.000 0.850 16 V CB 1.802 33.650 31.823 0.041 0.000 1.005 16 V HN 0.863 nan 8.190 nan 0.000 0.426 17 T N 0.615 115.168 114.554 -0.003 0.000 2.869 17 T HA 0.540 4.890 4.350 -0.000 0.000 0.295 17 T C 1.091 175.830 174.700 0.065 0.000 0.987 17 T CA 0.421 62.531 62.100 0.017 0.000 1.109 17 T CB 1.336 70.188 68.868 -0.028 0.000 0.932 17 T HN 1.996 nan 8.240 nan 0.000 0.518 18 G N 1.724 110.580 108.800 0.092 0.000 2.249 18 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.273 18 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.273 18 G C 0.774 175.750 174.900 0.128 0.000 1.036 18 G CA 0.012 45.181 45.100 0.115 0.000 0.824 18 G HN 1.465 nan 8.290 nan 0.000 0.504 19 G N 0.081 108.959 108.800 0.131 0.000 3.088 19 G HA2 0.173 4.133 3.960 -0.000 0.000 0.212 19 G HA3 0.173 4.133 3.960 -0.000 0.000 0.212 19 G C 1.254 176.215 174.900 0.101 0.000 1.173 19 G CA 0.800 45.977 45.100 0.127 0.000 0.779 19 G HN 0.765 nan 8.290 nan 0.000 0.540 20 N N 0.675 119.431 118.700 0.093 0.000 2.373 20 N HA 0.035 4.775 4.740 -0.000 0.000 0.181 20 N C 0.785 176.315 175.510 0.033 0.000 1.082 20 N CA -0.083 52.993 53.050 0.044 0.000 0.885 20 N CB 0.398 38.882 38.487 -0.006 0.000 0.977 20 N HN 0.581 nan 8.380 nan 0.000 0.462 21 R N -2.633 117.898 120.500 0.051 0.000 2.752 21 R HA 0.477 4.817 4.340 -0.000 0.000 0.277 21 R C 0.204 176.529 176.300 0.042 0.000 1.024 21 R CA -0.308 55.816 56.100 0.041 0.000 0.866 21 R CB 0.177 30.501 30.300 0.040 0.000 1.278 21 R HN -0.069 nan 8.270 nan 0.000 0.473 22 G N 0.927 109.746 108.800 0.031 0.000 2.566 22 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.280 22 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.280 22 G C 0.786 175.670 174.900 -0.027 0.000 1.225 22 G CA 0.399 45.511 45.100 0.021 0.000 0.966 22 G HN 0.654 nan 8.290 nan 0.000 0.560 23 I N 1.759 122.300 120.570 -0.049 0.000 2.361 23 I HA -0.051 4.119 4.170 -0.000 0.000 0.251 23 I C 3.068 179.029 176.117 -0.259 0.000 1.133 23 I CA 1.695 62.868 61.300 -0.211 0.000 1.413 23 I CB -0.857 37.039 38.000 -0.173 0.000 1.073 23 I HN 0.646 nan 8.210 nan 0.000 0.424 24 G N 1.492 110.313 108.800 0.034 0.000 2.440 24 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 24 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 24 G C 1.663 176.635 174.900 0.120 0.000 1.154 24 G CA 0.654 45.877 45.100 0.204 0.000 0.767 24 G HN 0.282 nan 8.290 nan 0.000 0.552 25 L N 1.322 122.570 121.223 0.041 0.000 2.093 25 L HA 0.205 4.545 4.340 -0.000 0.000 0.208 25 L C 2.995 179.865 176.870 0.000 0.000 1.085 25 L CA 1.981 56.842 54.840 0.036 0.000 0.755 25 L CB -0.703 41.373 42.059 0.029 0.000 0.904 25 L HN 0.227 nan 8.230 nan 0.000 0.435 26 A N -0.778 121.986 122.820 -0.093 0.000 1.902 26 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 26 A C 2.194 179.718 177.584 -0.101 0.000 1.181 26 A CA 1.907 53.858 52.037 -0.144 0.000 0.623 26 A CB -1.127 17.711 19.000 -0.270 0.000 0.818 26 A HN 0.497 nan 8.150 nan 0.000 0.443 27 F N 0.291 120.244 119.950 0.006 0.000 2.102 27 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 27 F C 2.855 178.634 175.800 -0.036 0.000 1.105 27 F CA 1.476 59.470 58.000 -0.009 0.000 1.239 27 F CB -0.753 38.243 39.000 -0.006 0.000 0.991 27 F HN 0.139 nan 8.300 nan 0.000 0.474 28 T N 0.053 114.702 114.554 0.158 0.000 2.635 28 T HA -0.225 4.125 4.350 -0.000 0.000 0.267 28 T C 1.941 176.615 174.700 -0.043 0.000 1.040 28 T CA 1.632 63.767 62.100 0.058 0.000 1.156 28 T CB -0.324 68.583 68.868 0.066 0.000 0.863 28 T HN 0.204 nan 8.240 nan 0.000 0.430 29 R N 0.885 121.346 120.500 -0.065 0.000 2.081 29 R HA 0.056 4.396 4.340 -0.000 0.000 0.235 29 R C 2.818 178.877 176.300 -0.401 0.000 1.131 29 R CA 1.212 57.161 56.100 -0.250 0.000 0.960 29 R CB -0.483 29.797 30.300 -0.034 0.000 0.856 29 R HN 0.358 nan 8.270 nan 0.000 0.436 30 A N 1.097 123.834 122.820 -0.139 0.000 1.877 30 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 30 A C 2.396 179.958 177.584 -0.037 0.000 1.186 30 A CA 1.910 53.909 52.037 -0.063 0.000 0.620 30 A CB -0.712 18.327 19.000 0.064 0.000 0.822 30 A HN 0.251 nan 8.150 nan 0.000 0.443 31 V N -2.575 117.340 119.914 0.001 0.000 2.453 31 V HA 0.056 4.176 4.120 -0.000 0.000 0.247 31 V C 2.536 178.629 176.094 -0.002 0.000 1.048 31 V CA 1.548 63.887 62.300 0.065 0.000 1.049 31 V CB -1.453 30.343 31.823 -0.046 0.000 0.672 31 V HN 0.492 nan 8.190 nan 0.000 0.457 32 A N 0.831 123.548 122.820 -0.171 0.000 1.972 32 A HA 0.107 4.427 4.320 -0.000 0.000 0.219 32 A C 2.385 179.782 177.584 -0.311 0.000 1.169 32 A CA 2.105 54.004 52.037 -0.231 0.000 0.635 32 A CB -0.866 17.937 19.000 -0.328 0.000 0.810 32 A HN 0.939 nan 8.150 nan 0.000 0.446 33 A N -0.740 121.764 122.820 -0.527 0.000 2.067 33 A HA 0.406 4.726 4.320 -0.000 0.000 0.217 33 A C 2.138 179.722 177.584 0.001 0.000 1.156 33 A CA 1.293 53.187 52.037 -0.238 0.000 0.683 33 A CB -0.509 18.358 19.000 -0.222 0.000 0.808 33 A HN 0.960 nan 8.150 nan 0.000 0.455 34 A N -1.851 120.986 122.820 0.027 0.000 2.251 34 A HA 0.429 4.749 4.320 -0.000 0.000 0.209 34 A C 1.692 179.328 177.584 0.088 0.000 1.187 34 A CA 1.205 53.279 52.037 0.062 0.000 0.823 34 A CB -0.607 18.474 19.000 0.135 0.000 0.846 34 A HN 1.694 nan 8.150 nan 0.000 0.486 35 G N -2.186 106.681 108.800 0.112 0.000 2.195 35 G HA2 0.132 4.091 3.960 -0.000 0.000 0.224 35 G HA3 0.132 4.091 3.960 -0.000 0.000 0.224 35 G C 0.451 175.436 174.900 0.140 0.000 0.990 35 G CA 0.114 45.283 45.100 0.114 0.000 0.639 35 G HN 1.493 nan 8.290 nan 0.000 0.514 36 A N 0.235 123.164 122.820 0.182 0.000 2.351 36 A HA 0.623 4.943 4.320 -0.000 0.000 0.257 36 A C 0.467 178.083 177.584 0.052 0.000 1.087 36 A CA -0.191 51.912 52.037 0.110 0.000 0.798 36 A CB 0.274 19.278 19.000 0.006 0.000 1.033 36 A HN 0.345 nan 8.150 nan 0.000 0.488 37 N N 0.052 118.776 118.700 0.040 0.000 2.529 37 N HA 0.410 5.149 4.740 -0.000 0.000 0.278 37 N C -0.886 174.636 175.510 0.021 0.000 1.146 37 N CA 0.000 53.075 53.050 0.040 0.000 0.980 37 N CB 1.487 40.001 38.487 0.044 0.000 1.124 37 N HN 0.317 nan 8.380 nan 0.000 0.458 38 V N 0.551 120.488 119.914 0.038 0.000 2.588 38 V HA 0.585 4.705 4.120 -0.000 0.000 0.304 38 V C -0.187 175.956 176.094 0.082 0.000 1.042 38 V CA -1.095 61.226 62.300 0.034 0.000 0.877 38 V CB 1.566 33.405 31.823 0.026 0.000 0.996 38 V HN 0.749 nan 8.190 nan 0.000 0.425 39 A N 4.440 127.308 122.820 0.080 0.000 2.256 39 A HA 0.759 5.079 4.320 -0.000 0.000 0.317 39 A C -0.555 177.117 177.584 0.146 0.000 1.318 39 A CA -0.453 51.684 52.037 0.167 0.000 0.894 39 A CB 0.846 19.879 19.000 0.055 0.000 1.165 39 A HN 0.698 nan 8.150 nan 0.000 0.525 40 V N 4.955 125.004 119.914 0.225 0.000 2.364 40 V HA 0.270 4.390 4.120 -0.000 0.000 0.272 40 V C 0.101 176.368 176.094 0.288 0.000 1.036 40 V CA -0.066 62.355 62.300 0.202 0.000 0.880 40 V CB 0.903 32.829 31.823 0.172 0.000 0.991 40 V HN 0.763 nan 8.190 nan 0.000 0.460 41 I N 6.543 127.226 120.570 0.188 0.000 2.353 41 I HA 0.503 4.673 4.170 -0.000 0.000 0.293 41 I C -0.360 175.874 176.117 0.194 0.000 0.992 41 I CA -0.393 60.993 61.300 0.143 0.000 1.268 41 I CB 1.108 39.112 38.000 0.007 0.000 1.387 41 I HN 0.767 nan 8.210 nan 0.000 0.478 42 Y N 4.489 124.827 120.300 0.063 0.000 2.669 42 Y HA 0.609 5.159 4.550 -0.000 0.000 0.335 42 Y C 0.328 176.253 175.900 0.041 0.000 1.116 42 Y CA -1.109 57.019 58.100 0.048 0.000 1.081 42 Y CB 1.155 39.645 38.460 0.049 0.000 1.297 42 Y HN 0.379 nan 8.280 nan 0.000 0.484 43 R N 0.018 120.606 120.500 0.147 0.000 2.098 43 R HA 0.174 4.514 4.340 -0.000 0.000 0.203 43 R C 0.278 176.656 176.300 0.129 0.000 1.166 43 R CA 1.279 57.401 56.100 0.038 0.000 1.090 43 R CB 0.164 30.500 30.300 0.060 0.000 0.992 43 R HN 0.921 nan 8.270 nan 0.000 0.477 44 S N -1.353 114.513 115.700 0.277 0.000 2.874 44 S HA 0.353 4.823 4.470 -0.000 0.000 0.257 44 S C -0.204 174.520 174.600 0.207 0.000 0.975 44 S CA -0.228 58.118 58.200 0.243 0.000 1.326 44 S CB 0.724 64.007 63.200 0.139 0.000 1.215 44 S HN 0.350 nan 8.310 nan 0.000 0.679 45 A N 1.732 124.670 122.820 0.196 0.000 2.548 45 A HA 0.714 5.034 4.320 -0.000 0.000 0.247 45 A C 1.571 179.141 177.584 -0.024 0.000 1.067 45 A CA 0.307 52.371 52.037 0.046 0.000 0.757 45 A CB -0.164 18.827 19.000 -0.015 0.000 0.996 45 A HN 1.098 nan 8.150 nan 0.000 0.504 46 A N 2.348 125.165 122.820 -0.005 0.000 2.019 46 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 46 A C 1.365 178.910 177.584 -0.064 0.000 1.164 46 A CA 1.795 53.823 52.037 -0.014 0.000 0.644 46 A CB -0.262 18.740 19.000 0.003 0.000 0.805 46 A HN 0.883 nan 8.150 nan 0.000 0.449 47 D N -1.241 119.105 120.400 -0.089 0.000 2.402 47 D HA 0.407 5.047 4.640 -0.000 0.000 0.216 47 D C 1.293 177.491 176.300 -0.171 0.000 1.128 47 D CA 0.598 54.538 54.000 -0.100 0.000 0.833 47 D CB -0.297 40.469 40.800 -0.056 0.000 0.971 47 D HN 0.245 nan 8.370 nan 0.000 0.503 48 A N 0.710 123.336 122.820 -0.323 0.000 1.908 48 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 48 A C 2.269 179.632 177.584 -0.369 0.000 1.181 48 A CA 1.674 53.418 52.037 -0.490 0.000 0.627 48 A CB -0.799 17.467 19.000 -1.222 0.000 0.818 48 A HN 0.185 nan 8.150 nan 0.000 0.445 49 V N -0.013 119.706 119.914 -0.325 0.000 2.295 49 V HA -0.277 3.842 4.120 -0.000 0.000 0.246 49 V C 2.406 178.446 176.094 -0.091 0.000 1.049 49 V CA 2.340 64.547 62.300 -0.154 0.000 1.024 49 V CB -0.930 30.840 31.823 -0.088 0.000 0.648 49 V HN 0.669 nan 8.190 nan 0.000 0.447 50 E N 0.049 120.199 120.200 -0.083 0.000 2.023 50 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 50 E C 2.258 178.836 176.600 -0.036 0.000 1.003 50 E CA 1.679 58.050 56.400 -0.048 0.000 0.809 50 E CB -0.404 29.271 29.700 -0.042 0.000 0.755 50 E HN 0.409 nan 8.360 nan 0.000 0.449 51 V N 1.372 121.258 119.914 -0.046 0.000 2.282 51 V HA -0.316 3.804 4.120 -0.000 0.000 0.249 51 V C 2.347 178.442 176.094 0.002 0.000 1.057 51 V CA 2.349 64.637 62.300 -0.020 0.000 1.032 51 V CB -0.886 30.918 31.823 -0.031 0.000 0.645 51 V HN 0.373 nan 8.190 nan 0.000 0.447 52 T N -0.695 113.851 114.554 -0.013 0.000 2.746 52 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 52 T C 1.805 176.523 174.700 0.030 0.000 1.039 52 T CA 1.646 63.758 62.100 0.019 0.000 1.142 52 T CB -0.246 68.631 68.868 0.014 0.000 0.866 52 T HN 0.611 nan 8.240 nan 0.000 0.444 53 E N 1.020 121.225 120.200 0.009 0.000 2.058 53 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 53 E C 2.368 178.985 176.600 0.029 0.000 0.997 53 E CA 1.041 57.449 56.400 0.013 0.000 0.801 53 E CB -0.083 29.615 29.700 -0.003 0.000 0.746 53 E HN 0.446 nan 8.360 nan 0.000 0.450 54 K N 0.465 120.879 120.400 0.025 0.000 2.032 54 K HA -0.152 4.168 4.320 -0.000 0.000 0.209 54 K C 2.229 178.868 176.600 0.065 0.000 1.048 54 K CA 1.336 57.640 56.287 0.029 0.000 0.927 54 K CB -0.240 32.272 32.500 0.018 0.000 0.712 54 K HN -0.012 nan 8.250 nan 0.000 0.441 55 V N 1.023 121.001 119.914 0.108 0.000 2.282 55 V HA -0.253 3.867 4.120 -0.000 0.000 0.249 55 V C 2.406 178.650 176.094 0.249 0.000 1.057 55 V CA 2.273 64.705 62.300 0.220 0.000 1.032 55 V CB -1.115 30.822 31.823 0.190 0.000 0.645 55 V HN 0.547 nan 8.190 nan 0.000 0.447 56 G N -0.462 108.427 108.800 0.148 0.000 2.422 56 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 56 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 56 G C 1.656 176.618 174.900 0.104 0.000 1.146 56 G CA 0.830 46.007 45.100 0.129 0.000 0.769 56 G HN 0.510 nan 8.290 nan 0.000 0.547 57 K N 0.019 120.456 120.400 0.062 0.000 2.167 57 K HA 0.022 4.342 4.320 -0.000 0.000 0.203 57 K C 2.286 178.872 176.600 -0.023 0.000 1.052 57 K CA 0.954 57.253 56.287 0.020 0.000 0.956 57 K CB -0.035 32.467 32.500 0.003 0.000 0.735 57 K HN 0.432 nan 8.250 nan 0.000 0.451 58 E N 0.179 120.344 120.200 -0.059 0.000 2.107 58 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 58 E C 0.773 177.105 176.600 -0.447 0.000 0.982 58 E CA 1.008 57.236 56.400 -0.287 0.000 0.809 58 E CB 0.149 29.599 29.700 -0.418 0.000 0.756 58 E HN 0.241 nan 8.360 nan 0.000 0.459 59 F N -0.559 119.407 119.950 0.026 0.000 2.653 59 F HA 0.349 4.876 4.527 -0.000 0.000 0.304 59 F C 1.063 176.881 175.800 0.030 0.000 1.092 59 F CA 0.238 58.257 58.000 0.031 0.000 1.279 59 F CB 1.288 40.313 39.000 0.042 0.000 1.044 59 F HN 0.087 nan 8.300 nan 0.000 0.564 60 G N 2.003 110.884 108.800 0.135 0.000 2.338 60 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.296 60 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.296 60 G C -0.206 174.758 174.900 0.107 0.000 1.040 60 G CA 0.364 45.520 45.100 0.093 0.000 1.004 60 G HN 0.533 nan 8.290 nan 0.000 0.509 61 V N -4.387 115.601 119.914 0.123 0.000 3.141 61 V HA 0.864 4.984 4.120 -0.000 0.000 0.312 61 V C 0.123 176.266 176.094 0.082 0.000 1.157 61 V CA -2.050 60.311 62.300 0.101 0.000 1.041 61 V CB 1.745 33.635 31.823 0.112 0.000 1.071 61 V HN 0.267 nan 8.190 nan 0.000 0.441 62 K N 2.165 122.605 120.400 0.067 0.000 2.276 62 K HA 0.598 4.918 4.320 -0.000 0.000 0.285 62 K C -0.048 176.591 176.600 0.065 0.000 1.062 62 K CA 0.062 56.384 56.287 0.059 0.000 0.918 62 K CB 1.075 33.606 32.500 0.051 0.000 1.055 62 K HN 1.056 nan 8.250 nan 0.000 0.477 63 T N 0.099 114.691 114.554 0.063 0.000 2.906 63 T HA 0.576 4.926 4.350 -0.000 0.000 0.295 63 T C -0.943 173.789 174.700 0.054 0.000 1.075 63 T CA -1.058 61.085 62.100 0.071 0.000 1.005 63 T CB 1.949 70.861 68.868 0.073 0.000 1.136 63 T HN 0.529 nan 8.240 nan 0.000 0.498 64 K N 0.453 120.897 120.400 0.074 0.000 2.557 64 K HA 0.662 4.982 4.320 -0.000 0.000 0.257 64 K C -1.510 175.088 176.600 -0.004 0.000 0.933 64 K CA -0.787 55.484 56.287 -0.026 0.000 0.820 64 K CB 2.122 34.568 32.500 -0.091 0.000 1.330 64 K HN 1.018 nan 8.250 nan 0.000 0.432 65 A N 2.898 125.658 122.820 -0.101 0.000 2.306 65 A HA 0.680 5.000 4.320 -0.000 0.000 0.314 65 A C -1.656 175.885 177.584 -0.071 0.000 1.164 65 A CA -0.371 51.723 52.037 0.096 0.000 0.822 65 A CB 0.326 19.412 19.000 0.144 0.000 1.130 65 A HN 0.586 nan 8.150 nan 0.000 0.496 66 Y N 0.210 120.622 120.300 0.186 0.000 2.354 66 Y HA 0.374 4.924 4.550 -0.000 0.000 0.330 66 Y C 0.190 175.876 175.900 -0.357 0.000 1.011 66 Y CA -0.474 57.617 58.100 -0.016 0.000 1.099 66 Y CB 1.943 40.375 38.460 -0.046 0.000 1.179 66 Y HN 0.775 nan 8.280 nan 0.000 0.442 67 Q N 3.112 122.657 119.800 -0.425 0.000 2.307 67 Q HA 0.438 4.778 4.340 -0.000 0.000 0.261 67 Q C -1.100 174.698 176.000 -0.337 0.000 1.051 67 Q CA 0.049 55.367 55.803 -0.808 0.000 0.911 67 Q CB 0.413 28.861 28.738 -0.484 0.000 1.227 67 Q HN 0.791 nan 8.270 nan 0.000 0.418 68 C N 5.415 124.530 119.300 -0.308 0.000 2.892 68 C HA 0.217 4.676 4.460 -0.000 0.000 0.360 68 C C -0.958 173.963 174.990 -0.115 0.000 1.054 68 C CA -0.982 57.946 59.018 -0.151 0.000 1.326 68 C CB 0.722 28.395 27.740 -0.113 0.000 1.806 68 C HN 0.912 nan 8.230 nan 0.000 0.490 69 D N 3.437 123.790 120.400 -0.079 0.000 2.363 69 D HA 0.042 4.682 4.640 -0.000 0.000 0.263 69 D C 1.529 177.811 176.300 -0.030 0.000 1.258 69 D CA 0.453 54.427 54.000 -0.044 0.000 0.907 69 D CB 1.370 42.159 40.800 -0.019 0.000 1.107 69 D HN 0.752 nan 8.370 nan 0.000 0.495 70 V N 2.237 122.129 119.914 -0.037 0.000 3.026 70 V HA -0.161 3.959 4.120 -0.000 0.000 0.265 70 V C 1.738 177.842 176.094 0.016 0.000 1.121 70 V CA 1.700 63.973 62.300 -0.045 0.000 1.142 70 V CB -0.948 30.834 31.823 -0.067 0.000 0.730 70 V HN 0.524 nan 8.190 nan 0.000 0.503 71 S N -0.411 115.334 115.700 0.076 0.000 2.562 71 S HA 0.057 4.527 4.470 -0.000 0.000 0.221 71 S C 0.942 175.703 174.600 0.267 0.000 0.975 71 S CA 0.187 58.522 58.200 0.225 0.000 0.918 71 S CB -0.689 62.588 63.200 0.129 0.000 0.772 71 S HN 0.694 nan 8.310 nan 0.000 0.531 72 N N 1.419 120.207 118.700 0.147 0.000 2.437 72 N HA 0.218 4.958 4.740 -0.000 0.000 0.259 72 N C 0.414 176.000 175.510 0.127 0.000 0.983 72 N CA 0.088 53.211 53.050 0.121 0.000 0.937 72 N CB 1.539 40.055 38.487 0.047 0.000 1.122 72 N HN 0.092 nan 8.380 nan 0.000 0.499 73 T N 2.463 117.131 114.554 0.190 0.000 2.652 73 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 73 T C 0.718 175.445 174.700 0.045 0.000 1.039 73 T CA 1.375 63.566 62.100 0.153 0.000 1.153 73 T CB -0.032 68.956 68.868 0.199 0.000 0.863 73 T HN 0.533 nan 8.240 nan 0.000 0.428 74 D N 0.650 121.072 120.400 0.036 0.000 2.144 74 D HA 0.051 4.691 4.640 -0.000 0.000 0.200 74 D C 2.105 178.395 176.300 -0.017 0.000 0.978 74 D CA 0.563 54.565 54.000 0.004 0.000 0.833 74 D CB -0.365 40.439 40.800 0.008 0.000 0.961 74 D HN 0.370 nan 8.370 nan 0.000 0.470 75 I N 0.311 120.873 120.570 -0.012 0.000 2.226 75 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 75 I C 2.348 178.430 176.117 -0.058 0.000 1.100 75 I CA 0.602 61.885 61.300 -0.030 0.000 1.374 75 I CB -0.181 37.803 38.000 -0.025 0.000 1.057 75 I HN -0.101 nan 8.210 nan 0.000 0.413 76 V N 0.534 120.408 119.914 -0.067 0.000 2.343 76 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 76 V C 2.527 178.537 176.094 -0.139 0.000 1.051 76 V CA 2.445 64.676 62.300 -0.115 0.000 1.036 76 V CB -0.835 30.909 31.823 -0.131 0.000 0.654 76 V HN 0.463 nan 8.190 nan 0.000 0.451 77 T N -0.323 114.163 114.554 -0.113 0.000 2.720 77 T HA -0.231 4.119 4.350 -0.000 0.000 0.268 77 T C 1.926 176.558 174.700 -0.114 0.000 1.037 77 T CA 1.637 63.664 62.100 -0.122 0.000 1.144 77 T CB -0.220 68.597 68.868 -0.086 0.000 0.864 77 T HN 0.475 nan 8.240 nan 0.000 0.444 78 K N 0.399 120.749 120.400 -0.084 0.000 2.097 78 K HA -0.042 4.278 4.320 -0.000 0.000 0.205 78 K C 2.577 179.124 176.600 -0.088 0.000 1.050 78 K CA 1.345 57.591 56.287 -0.069 0.000 0.938 78 K CB -0.256 32.220 32.500 -0.040 0.000 0.718 78 K HN 0.226 nan 8.250 nan 0.000 0.442 79 T N 1.659 116.144 114.554 -0.116 0.000 2.821 79 T HA -0.055 4.295 4.350 -0.000 0.000 0.267 79 T C 1.765 176.295 174.700 -0.283 0.000 1.046 79 T CA 0.767 62.761 62.100 -0.177 0.000 1.139 79 T CB -0.016 68.743 68.868 -0.181 0.000 0.871 79 T HN 0.040 nan 8.240 nan 0.000 0.454 80 I N 1.721 122.140 120.570 -0.252 0.000 2.252 80 I HA -0.122 4.048 4.170 -0.000 0.000 0.245 80 I C 2.473 178.453 176.117 -0.227 0.000 1.102 80 I CA 1.397 62.529 61.300 -0.279 0.000 1.385 80 I CB -1.199 36.629 38.000 -0.287 0.000 1.064 80 I HN 0.394 nan 8.210 nan 0.000 0.414 81 Q N -0.172 119.526 119.800 -0.170 0.000 2.084 81 Q HA -0.270 4.070 4.340 -0.000 0.000 0.202 81 Q C 2.209 178.153 176.000 -0.093 0.000 0.978 81 Q CA 1.493 57.224 55.803 -0.119 0.000 0.844 81 Q CB -0.213 28.472 28.738 -0.088 0.000 0.898 81 Q HN 0.369 nan 8.270 nan 0.000 0.426 82 Q N 0.999 120.747 119.800 -0.086 0.000 2.124 82 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 82 Q C 1.729 177.714 176.000 -0.026 0.000 0.977 82 Q CA 1.350 57.145 55.803 -0.014 0.000 0.850 82 Q CB -0.108 28.671 28.738 0.069 0.000 0.901 82 Q HN 0.417 nan 8.270 nan 0.000 0.429 83 I N 0.146 120.593 120.570 -0.206 0.000 2.252 83 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 83 I C 1.791 177.853 176.117 -0.092 0.000 1.102 83 I CA 1.526 62.688 61.300 -0.231 0.000 1.385 83 I CB -0.254 37.484 38.000 -0.436 0.000 1.064 83 I HN 0.282 nan 8.210 nan 0.000 0.414 84 D N 0.801 121.138 120.400 -0.104 0.000 2.219 84 D HA -0.136 4.504 4.640 -0.000 0.000 0.205 84 D C 2.069 178.355 176.300 -0.023 0.000 0.970 84 D CA 1.268 55.231 54.000 -0.061 0.000 0.851 84 D CB 0.207 40.960 40.800 -0.079 0.000 0.943 84 D HN 0.310 nan 8.370 nan 0.000 0.488 85 A N 0.054 122.865 122.820 -0.014 0.000 1.935 85 A HA -0.038 4.282 4.320 -0.000 0.000 0.214 85 A C 1.833 179.434 177.584 0.028 0.000 1.178 85 A CA 1.216 53.257 52.037 0.006 0.000 0.640 85 A CB -0.203 18.802 19.000 0.008 0.000 0.825 85 A HN 0.133 nan 8.150 nan 0.000 0.447 86 D N -0.212 120.220 120.400 0.054 0.000 2.137 86 D HA 0.014 4.654 4.640 -0.000 0.000 0.202 86 D C 1.224 177.564 176.300 0.065 0.000 0.970 86 D CA 1.125 55.173 54.000 0.080 0.000 0.837 86 D CB 0.013 40.911 40.800 0.163 0.000 0.981 86 D HN 0.425 nan 8.370 nan 0.000 0.475 87 L N -0.424 120.832 121.223 0.056 0.000 3.298 87 L HA 0.339 4.679 4.340 -0.000 0.000 0.296 87 L C 1.085 177.970 176.870 0.024 0.000 1.237 87 L CA -0.472 54.395 54.840 0.044 0.000 1.038 87 L CB 1.129 43.223 42.059 0.059 0.000 1.423 87 L HN -0.153 nan 8.230 nan 0.000 0.605 88 G N 1.759 110.567 108.800 0.014 0.000 2.690 88 G HA2 0.294 4.254 3.960 -0.000 0.000 0.239 88 G HA3 0.294 4.254 3.960 -0.000 0.000 0.239 88 G C -2.194 172.719 174.900 0.020 0.000 1.233 88 G CA -0.324 44.784 45.100 0.013 0.000 0.847 88 G HN -0.061 nan 8.290 nan 0.000 0.588 89 P HA 0.323 nan 4.420 nan 0.000 0.281 89 P C -0.289 177.055 177.300 0.072 0.000 1.249 89 P CA -0.461 62.669 63.100 0.050 0.000 0.810 89 P CB 1.335 33.064 31.700 0.048 0.000 1.008 90 I N 1.313 121.961 120.570 0.130 0.000 2.471 90 I HA 0.018 4.188 4.170 -0.000 0.000 0.286 90 I C 1.429 177.736 176.117 0.317 0.000 1.079 90 I CA 0.288 61.692 61.300 0.173 0.000 1.398 90 I CB 0.348 38.408 38.000 0.099 0.000 1.403 90 I HN 0.303 nan 8.210 nan 0.000 0.530 91 S N 3.476 119.265 115.700 0.147 0.000 2.483 91 S HA 0.285 4.755 4.470 -0.000 0.000 0.221 91 S C 0.609 175.242 174.600 0.055 0.000 1.030 91 S CA 0.256 58.473 58.200 0.029 0.000 0.925 91 S CB 0.595 63.772 63.200 -0.038 0.000 0.795 91 S HN 0.897 nan 8.310 nan 0.000 0.511 92 G N 0.634 109.520 108.800 0.143 0.000 2.677 92 G HA2 0.593 4.553 3.960 -0.000 0.000 0.291 92 G HA3 0.593 4.553 3.960 -0.000 0.000 0.291 92 G C -2.344 172.601 174.900 0.075 0.000 1.435 92 G CA -0.587 44.593 45.100 0.134 0.000 0.826 92 G HN 0.160 nan 8.290 nan 0.000 0.491 93 L N 0.103 121.354 121.223 0.048 0.000 2.431 93 L HA 0.789 5.129 4.340 -0.000 0.000 0.266 93 L C -1.240 175.567 176.870 -0.106 0.000 0.978 93 L CA -0.781 54.020 54.840 -0.065 0.000 0.822 93 L CB 1.878 43.868 42.059 -0.115 0.000 1.310 93 L HN 0.484 nan 8.230 nan 0.000 0.409 94 I N 5.220 125.700 120.570 -0.151 0.000 2.405 94 I HA 0.488 4.658 4.170 -0.000 0.000 0.280 94 I C 0.105 176.129 176.117 -0.155 0.000 1.027 94 I CA -0.669 60.503 61.300 -0.214 0.000 1.161 94 I CB 1.736 39.529 38.000 -0.345 0.000 1.300 94 I HN 0.821 nan 8.210 nan 0.000 0.463 95 A N 5.477 128.218 122.820 -0.131 0.000 2.666 95 A HA 0.170 4.490 4.320 -0.000 0.000 0.312 95 A C 0.900 178.443 177.584 -0.070 0.000 1.471 95 A CA -0.241 51.738 52.037 -0.097 0.000 1.134 95 A CB -0.299 18.643 19.000 -0.096 0.000 1.129 95 A HN 0.829 nan 8.150 nan 0.000 0.539 96 N N 2.516 121.199 118.700 -0.029 0.000 2.348 96 N HA 0.043 4.783 4.740 -0.000 0.000 0.183 96 N C 0.735 176.283 175.510 0.064 0.000 1.094 96 N CA 0.630 53.707 53.050 0.046 0.000 0.885 96 N CB 0.197 38.772 38.487 0.147 0.000 1.065 96 N HN 0.602 nan 8.380 nan 0.000 0.472 97 A N 0.651 123.492 122.820 0.035 0.000 2.567 97 A HA 0.461 4.780 4.320 -0.000 0.000 0.240 97 A C 0.531 178.130 177.584 0.025 0.000 1.053 97 A CA 0.785 52.842 52.037 0.034 0.000 0.755 97 A CB -0.314 18.690 19.000 0.007 0.000 0.978 97 A HN 0.420 nan 8.150 nan 0.000 0.507 98 G N -0.060 108.769 108.800 0.047 0.000 2.673 98 G HA2 0.708 4.668 3.960 -0.000 0.000 0.292 98 G HA3 0.708 4.668 3.960 -0.000 0.000 0.292 98 G C -0.842 174.109 174.900 0.086 0.000 1.450 98 G CA 0.166 45.302 45.100 0.059 0.000 0.837 98 G HN 2.077 nan 8.290 nan 0.000 0.505 99 V N -2.414 117.564 119.914 0.107 0.000 3.182 99 V HA 0.988 5.108 4.120 -0.000 0.000 0.308 99 V C -0.360 175.899 176.094 0.275 0.000 1.240 99 V CA -0.485 61.903 62.300 0.146 0.000 1.063 99 V CB 1.359 33.192 31.823 0.016 0.000 1.076 99 V HN 1.514 nan 8.190 nan 0.000 0.446 100 S N -0.399 115.466 115.700 0.276 0.000 2.638 100 S HA 0.887 5.357 4.470 -0.000 0.000 0.274 100 S C -1.729 173.038 174.600 0.278 0.000 1.157 100 S CA -0.333 58.020 58.200 0.255 0.000 0.826 100 S CB 2.056 65.179 63.200 -0.128 0.000 1.139 100 S HN 1.423 nan 8.310 nan 0.000 0.474 101 V N 2.458 122.513 119.914 0.235 0.000 2.569 101 V HA 0.496 4.616 4.120 -0.000 0.000 0.301 101 V C -0.914 175.230 176.094 0.083 0.000 1.044 101 V CA -0.621 61.765 62.300 0.144 0.000 0.874 101 V CB 1.728 33.662 31.823 0.184 0.000 1.002 101 V HN 0.703 nan 8.190 nan 0.000 0.424 102 V N 5.842 125.776 119.914 0.035 0.000 2.318 102 V HA 0.583 4.703 4.120 -0.000 0.000 0.271 102 V C -0.026 176.068 176.094 0.001 0.000 1.030 102 V CA -0.397 61.913 62.300 0.018 0.000 0.844 102 V CB 0.884 32.716 31.823 0.016 0.000 1.015 102 V HN 0.877 nan 8.190 nan 0.000 0.460 103 K N 4.676 125.067 120.400 -0.016 0.000 2.568 103 K HA 0.461 4.781 4.320 -0.000 0.000 0.273 103 K C -3.039 173.536 176.600 -0.042 0.000 0.951 103 K CA -1.950 54.321 56.287 -0.027 0.000 0.854 103 K CB 2.862 35.340 32.500 -0.036 0.000 1.424 103 K HN 0.214 nan 8.250 nan 0.000 0.427 104 P HA -0.077 nan 4.420 nan 0.000 0.265 104 P C 0.100 177.363 177.300 -0.061 0.000 1.193 104 P CA 0.341 63.421 63.100 -0.033 0.000 0.765 104 P CB 0.690 32.378 31.700 -0.020 0.000 0.823 105 A N 3.709 126.488 122.820 -0.069 0.000 1.927 105 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 105 A C 2.008 179.544 177.584 -0.080 0.000 1.185 105 A CA 2.708 54.681 52.037 -0.107 0.000 0.639 105 A CB -2.054 16.906 19.000 -0.067 0.000 0.820 105 A HN 0.622 nan 8.150 nan 0.000 0.451 106 T N -2.516 112.013 114.554 -0.041 0.000 2.929 106 T HA -0.091 4.259 4.350 -0.000 0.000 0.271 106 T C 1.165 175.855 174.700 -0.017 0.000 1.085 106 T CA 1.507 63.594 62.100 -0.022 0.000 1.125 106 T CB -0.174 68.687 68.868 -0.012 0.000 0.874 106 T HN 0.488 nan 8.240 nan 0.000 0.494 107 E N 0.582 120.766 120.200 -0.027 0.000 2.472 107 E HA 0.330 4.680 4.350 -0.000 0.000 0.196 107 E C 0.616 177.214 176.600 -0.003 0.000 1.033 107 E CA -0.167 56.226 56.400 -0.011 0.000 0.886 107 E CB -0.049 29.644 29.700 -0.012 0.000 0.944 107 E HN 0.556 nan 8.360 nan 0.000 0.492 108 L N 2.150 123.349 121.223 -0.039 0.000 2.485 108 L HA 0.036 4.376 4.340 -0.000 0.000 0.275 108 L C 1.055 178.007 176.870 0.137 0.000 1.207 108 L CA 0.242 55.073 54.840 -0.015 0.000 0.855 108 L CB 0.305 42.173 42.059 -0.319 0.000 1.114 108 L HN 0.029 nan 8.230 nan 0.000 0.485 109 T N -2.491 112.204 114.554 0.234 0.000 2.938 109 T HA 0.185 4.535 4.350 -0.000 0.000 0.285 109 T C 0.909 175.836 174.700 0.377 0.000 1.028 109 T CA -0.627 61.621 62.100 0.247 0.000 1.005 109 T CB 1.253 70.230 68.868 0.181 0.000 1.157 109 T HN 0.530 nan 8.240 nan 0.000 0.550 110 H N -0.067 119.111 119.070 0.179 0.000 2.423 110 H HA 0.011 4.567 4.556 -0.000 0.000 0.297 110 H C 1.968 177.427 175.328 0.218 0.000 1.075 110 H CA 2.157 58.297 56.048 0.153 0.000 1.342 110 H CB -0.059 29.735 29.762 0.054 0.000 1.395 110 H HN 0.929 nan 8.280 nan 0.000 0.530 111 E N -0.080 120.311 120.200 0.318 0.000 2.110 111 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 111 E C 1.433 178.223 176.600 0.317 0.000 0.988 111 E CA 1.222 57.766 56.400 0.240 0.000 0.804 111 E CB 0.178 29.968 29.700 0.150 0.000 0.745 111 E HN 0.420 nan 8.360 nan 0.000 0.458 112 D N 0.046 120.662 120.400 0.359 0.000 2.144 112 D HA -0.164 4.476 4.640 -0.000 0.000 0.199 112 D C 1.654 178.296 176.300 0.570 0.000 0.984 112 D CA 0.753 55.014 54.000 0.435 0.000 0.834 112 D CB -0.400 40.668 40.800 0.448 0.000 0.955 112 D HN 0.239 nan 8.370 nan 0.000 0.465 113 F N 1.843 121.988 119.950 0.324 0.000 2.075 113 F HA -0.182 4.345 4.527 -0.000 0.000 0.297 113 F C 2.291 178.151 175.800 0.101 0.000 1.113 113 F CA 1.806 59.700 58.000 -0.176 0.000 1.218 113 F CB -0.150 38.563 39.000 -0.479 0.000 0.984 113 F HN -0.060 nan 8.300 nan 0.000 0.472 114 A N 0.013 123.001 122.820 0.279 0.000 1.902 114 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 114 A C 2.143 179.813 177.584 0.144 0.000 1.181 114 A CA 1.592 53.728 52.037 0.164 0.000 0.623 114 A CB -1.671 17.441 19.000 0.187 0.000 0.818 114 A HN 0.577 nan 8.150 nan 0.000 0.443 115 F N 0.658 120.665 119.950 0.096 0.000 2.091 115 F HA -0.204 4.323 4.527 -0.000 0.000 0.299 115 F C 2.199 178.045 175.800 0.077 0.000 1.103 115 F CA 2.240 60.297 58.000 0.095 0.000 1.228 115 F CB -0.166 38.910 39.000 0.127 0.000 0.984 115 F HN 0.048 nan 8.300 nan 0.000 0.477 116 V N -1.118 118.937 119.914 0.235 0.000 2.302 116 V HA -0.266 3.854 4.120 -0.000 0.000 0.243 116 V C 1.992 178.007 176.094 -0.131 0.000 1.036 116 V CA 1.798 64.150 62.300 0.086 0.000 1.020 116 V CB -1.019 30.949 31.823 0.242 0.000 0.657 116 V HN 0.313 nan 8.190 nan 0.000 0.453 117 Y N 0.487 120.597 120.300 -0.317 0.000 2.293 117 Y HA -0.145 4.404 4.550 -0.000 0.000 0.291 117 Y C 2.438 178.253 175.900 -0.142 0.000 1.137 117 Y CA 1.405 59.300 58.100 -0.343 0.000 1.202 117 Y CB -0.340 37.684 38.460 -0.726 0.000 0.990 117 Y HN 0.275 nan 8.280 nan 0.000 0.537 118 D N -0.855 119.558 120.400 0.022 0.000 2.218 118 D HA -0.126 4.514 4.640 -0.000 0.000 0.204 118 D C 2.096 178.452 176.300 0.093 0.000 0.976 118 D CA 1.035 55.089 54.000 0.090 0.000 0.853 118 D CB 0.069 40.889 40.800 0.034 0.000 0.939 118 D HN 0.180 nan 8.370 nan 0.000 0.481 119 V N 0.612 120.502 119.914 -0.040 0.000 2.521 119 V HA -0.051 4.069 4.120 -0.000 0.000 0.239 119 V C 1.750 177.803 176.094 -0.068 0.000 1.053 119 V CA 0.759 63.021 62.300 -0.064 0.000 1.073 119 V CB -0.304 31.429 31.823 -0.149 0.000 0.746 119 V HN 0.020 nan 8.190 nan 0.000 0.476 120 N N 0.144 118.771 118.700 -0.121 0.000 2.381 120 N HA -0.072 4.668 4.740 -0.000 0.000 0.182 120 N C 1.299 176.716 175.510 -0.154 0.000 1.025 120 N CA 1.217 54.172 53.050 -0.159 0.000 0.888 120 N CB 0.130 38.462 38.487 -0.259 0.000 0.965 120 N HN 0.406 nan 8.380 nan 0.000 0.438 121 V N -1.235 118.615 119.914 -0.107 0.000 3.134 121 V HA 0.112 4.232 4.120 -0.000 0.000 0.222 121 V C 1.476 177.627 176.094 0.094 0.000 1.247 121 V CA -0.073 62.214 62.300 -0.022 0.000 1.281 121 V CB -0.648 31.179 31.823 0.006 0.000 1.169 121 V HN 0.006 nan 8.190 nan 0.000 0.512 122 F N 2.790 122.763 119.950 0.038 0.000 2.171 122 F HA 0.016 4.543 4.527 -0.000 0.000 0.300 122 F C 2.106 177.980 175.800 0.123 0.000 1.090 122 F CA 1.858 59.926 58.000 0.112 0.000 1.293 122 F CB -0.702 38.346 39.000 0.079 0.000 1.013 122 F HN 0.149 nan 8.300 nan 0.000 0.486 123 G N -0.151 108.659 108.800 0.015 0.000 2.440 123 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 123 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 123 G C 1.770 176.572 174.900 -0.162 0.000 1.154 123 G CA 1.201 46.246 45.100 -0.092 0.000 0.767 123 G HN 0.341 nan 8.290 nan 0.000 0.552 124 V N 0.498 120.350 119.914 -0.103 0.000 2.270 124 V HA -0.113 4.007 4.120 -0.000 0.000 0.245 124 V C 2.313 178.336 176.094 -0.118 0.000 1.043 124 V CA 1.861 64.103 62.300 -0.095 0.000 1.014 124 V CB -0.702 31.088 31.823 -0.055 0.000 0.645 124 V HN 0.401 nan 8.190 nan 0.000 0.447 125 F N 2.142 121.956 119.950 -0.226 0.000 2.065 125 F HA -0.284 4.243 4.527 -0.000 0.000 0.298 125 F C 2.297 177.918 175.800 -0.298 0.000 1.112 125 F CA 2.444 60.306 58.000 -0.229 0.000 1.212 125 F CB -0.644 38.213 39.000 -0.238 0.000 0.975 125 F HN 0.238 nan 8.300 nan 0.000 0.476 126 N N -0.226 118.018 118.700 -0.760 0.000 2.069 126 N HA -0.178 4.562 4.740 -0.000 0.000 0.191 126 N C 1.755 176.945 175.510 -0.534 0.000 1.031 126 N CA 2.415 54.990 53.050 -0.791 0.000 0.852 126 N CB -0.763 37.274 38.487 -0.751 0.000 1.018 126 N HN 0.400 nan 8.380 nan 0.000 0.423 127 T N -0.430 113.891 114.554 -0.389 0.000 2.708 127 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 127 T C 2.168 176.668 174.700 -0.333 0.000 1.037 127 T CA 1.368 63.284 62.100 -0.307 0.000 1.146 127 T CB -0.730 68.004 68.868 -0.225 0.000 0.865 127 T HN 0.368 nan 8.240 nan 0.000 0.435 128 C N 1.429 120.557 119.300 -0.287 0.000 2.429 128 C HA -0.007 4.453 4.460 -0.000 0.000 0.277 128 C C 2.927 177.754 174.990 -0.272 0.000 1.262 128 C CA 0.380 59.288 59.018 -0.184 0.000 1.733 128 C CB -0.934 26.829 27.740 0.038 0.000 2.010 128 C HN 0.480 nan 8.230 nan 0.000 0.483 129 R N 1.604 121.871 120.500 -0.389 0.000 2.081 129 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 129 R C 2.216 178.256 176.300 -0.433 0.000 1.131 129 R CA 2.141 57.992 56.100 -0.415 0.000 0.960 129 R CB -0.789 29.068 30.300 -0.738 0.000 0.856 129 R HN 0.465 nan 8.270 nan 0.000 0.436 130 A N 0.515 123.081 122.820 -0.423 0.000 1.883 130 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 130 A C 2.478 179.782 177.584 -0.467 0.000 1.186 130 A CA 1.854 53.668 52.037 -0.372 0.000 0.624 130 A CB -0.711 18.094 19.000 -0.324 0.000 0.822 130 A HN 0.208 nan 8.150 nan 0.000 0.444 131 V N -0.202 119.360 119.914 -0.587 0.000 2.358 131 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 131 V C 3.058 178.525 176.094 -1.045 0.000 1.047 131 V CA 1.884 63.652 62.300 -0.887 0.000 1.035 131 V CB -1.273 29.927 31.823 -1.038 0.000 0.658 131 V HN 0.622 nan 8.190 nan 0.000 0.452 132 A N -0.275 122.020 122.820 -0.876 0.000 1.908 132 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 132 A C 2.299 179.538 177.584 -0.574 0.000 1.181 132 A CA 1.976 53.511 52.037 -0.835 0.000 0.627 132 A CB -0.445 17.576 19.000 -1.633 0.000 0.818 132 A HN 0.539 nan 8.150 nan 0.000 0.445 133 K N -1.006 119.104 120.400 -0.483 0.000 2.097 133 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 133 K C 1.924 178.386 176.600 -0.230 0.000 1.049 133 K CA 1.362 57.470 56.287 -0.297 0.000 0.933 133 K CB -0.354 32.009 32.500 -0.229 0.000 0.717 133 K HN 0.417 nan 8.250 nan 0.000 0.442 134 L N 0.288 121.334 121.223 -0.294 0.000 2.027 134 L HA -0.132 4.208 4.340 -0.000 0.000 0.206 134 L C 1.875 178.702 176.870 -0.072 0.000 1.074 134 L CA 1.613 56.325 54.840 -0.214 0.000 0.745 134 L CB -0.489 41.386 42.059 -0.308 0.000 0.898 134 L HN 0.245 nan 8.230 nan 0.000 0.433 135 W N -0.110 121.068 121.300 -0.203 0.000 2.358 135 W HA -0.130 4.530 4.660 -0.000 0.000 0.303 135 W C 2.521 178.937 176.519 -0.170 0.000 1.208 135 W CA 1.076 58.311 57.345 -0.184 0.000 1.274 135 W CB -1.079 28.251 29.460 -0.217 0.000 1.138 135 W HN 0.198 nan 8.180 nan 0.000 0.515 136 L N -0.218 121.017 121.223 0.021 0.000 2.046 136 L HA -0.247 4.092 4.340 -0.000 0.000 0.208 136 L C 2.679 179.535 176.870 -0.025 0.000 1.077 136 L CA 1.729 56.546 54.840 -0.038 0.000 0.747 136 L CB -1.000 40.995 42.059 -0.107 0.000 0.896 136 L HN 0.035 nan 8.230 nan 0.000 0.432 137 Q N 0.734 120.513 119.800 -0.035 0.000 2.084 137 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 137 Q C 1.532 177.525 176.000 -0.012 0.000 0.978 137 Q CA 1.502 57.288 55.803 -0.028 0.000 0.844 137 Q CB 0.162 28.875 28.738 -0.043 0.000 0.898 137 Q HN 0.407 nan 8.270 nan 0.000 0.426 138 K N 0.417 120.820 120.400 0.005 0.000 2.437 138 K HA 0.058 4.378 4.320 -0.000 0.000 0.198 138 K C -0.470 176.135 176.600 0.008 0.000 1.024 138 K CA -0.012 56.283 56.287 0.013 0.000 1.148 138 K CB 0.374 32.892 32.500 0.030 0.000 0.860 138 K HN 0.260 nan 8.250 nan 0.000 0.515 139 Q N 1.131 120.932 119.800 0.001 0.000 2.423 139 Q HA -0.246 4.093 4.340 -0.000 0.000 0.332 139 Q C -0.967 175.008 176.000 -0.041 0.000 1.355 139 Q CA 0.779 56.571 55.803 -0.018 0.000 0.947 139 Q CB -1.499 27.227 28.738 -0.019 0.000 1.189 139 Q HN 0.464 nan 8.270 nan 0.000 0.418 140 Q N 0.117 119.888 119.800 -0.049 0.000 2.345 140 Q HA 0.536 4.876 4.340 -0.000 0.000 0.268 140 Q C -0.460 175.349 176.000 -0.319 0.000 1.054 140 Q CA -0.828 54.885 55.803 -0.151 0.000 0.835 140 Q CB 2.009 30.680 28.738 -0.111 0.000 1.339 140 Q HN 0.065 nan 8.270 nan 0.000 0.447 141 K N 0.238 120.402 120.400 -0.393 0.000 2.090 141 K HA 0.741 5.061 4.320 -0.000 0.000 0.250 141 K C -0.212 175.827 176.600 -0.935 0.000 1.004 141 K CA -0.460 55.538 56.287 -0.483 0.000 0.919 141 K CB 1.177 33.499 32.500 -0.296 0.000 1.045 141 K HN 0.770 nan 8.250 nan 0.000 0.471 142 G N -0.526 107.681 108.800 -0.989 0.000 2.576 142 G HA2 0.372 4.331 3.960 -0.000 0.000 0.290 142 G HA3 0.372 4.331 3.960 -0.000 0.000 0.290 142 G C -1.716 172.819 174.900 -0.608 0.000 1.442 142 G CA -0.455 43.804 45.100 -1.402 0.000 0.792 142 G HN 0.373 nan 8.290 nan 0.000 0.491 143 S N -0.793 114.727 115.700 -0.301 0.000 2.538 143 S HA 0.794 5.264 4.470 -0.000 0.000 0.288 143 S C -0.847 173.835 174.600 0.136 0.000 1.108 143 S CA -0.671 57.511 58.200 -0.030 0.000 0.971 143 S CB 0.913 64.085 63.200 -0.047 0.000 1.041 143 S HN 0.530 nan 8.310 nan 0.000 0.483 144 I N 3.786 124.443 120.570 0.144 0.000 2.498 144 I HA 0.495 4.665 4.170 -0.000 0.000 0.290 144 I C -1.015 175.118 176.117 0.026 0.000 1.032 144 I CA -0.952 60.417 61.300 0.117 0.000 1.073 144 I CB 2.211 40.316 38.000 0.175 0.000 1.251 144 I HN 0.305 nan 8.210 nan 0.000 0.426 145 V N 6.842 126.728 119.914 -0.046 0.000 2.409 145 V HA 0.391 4.511 4.120 -0.000 0.000 0.291 145 V C -0.171 175.850 176.094 -0.121 0.000 1.020 145 V CA -0.675 61.568 62.300 -0.095 0.000 0.848 145 V CB 2.066 33.785 31.823 -0.173 0.000 0.990 145 V HN 0.387 nan 8.190 nan 0.000 0.430 146 V N 3.754 123.616 119.914 -0.086 0.000 2.398 146 V HA 0.333 4.453 4.120 -0.000 0.000 0.286 146 V C 0.474 176.518 176.094 -0.082 0.000 1.026 146 V CA -0.433 61.816 62.300 -0.084 0.000 0.868 146 V CB 1.985 33.772 31.823 -0.059 0.000 0.982 146 V HN 0.915 nan 8.190 nan 0.000 0.443 147 T N 4.102 118.616 114.554 -0.068 0.000 2.743 147 T HA 0.195 4.545 4.350 -0.000 0.000 0.290 147 T C 0.656 175.350 174.700 -0.010 0.000 0.908 147 T CA 0.341 62.440 62.100 -0.002 0.000 1.092 147 T CB 0.999 69.924 68.868 0.095 0.000 0.882 147 T HN 0.769 nan 8.240 nan 0.000 0.531 148 S N 2.799 118.480 115.700 -0.032 0.000 3.530 148 S HA 0.751 5.221 4.470 -0.000 0.000 0.180 148 S C 0.316 174.899 174.600 -0.028 0.000 0.889 148 S CA -0.183 57.978 58.200 -0.064 0.000 1.478 148 S CB 0.614 63.754 63.200 -0.100 0.000 0.612 148 S HN 0.738 nan 8.310 nan 0.000 0.615 149 S N -1.237 114.451 115.700 -0.021 0.000 2.683 149 S HA 0.169 4.639 4.470 -0.000 0.000 0.278 149 S C 0.316 174.977 174.600 0.102 0.000 1.059 149 S CA 0.102 58.325 58.200 0.038 0.000 0.847 149 S CB 0.096 63.320 63.200 0.039 0.000 1.078 149 S HN 0.728 nan 8.310 nan 0.000 0.456 150 M N 1.862 121.542 119.600 0.133 0.000 2.539 150 M HA 0.121 4.601 4.480 -0.000 0.000 0.261 150 M C 1.214 177.553 176.300 0.065 0.000 1.069 150 M CA 1.802 57.206 55.300 0.173 0.000 1.081 150 M CB -0.631 31.983 32.600 0.024 0.000 1.412 150 M HN 0.361 nan 8.290 nan 0.000 0.482 151 S N 1.361 117.082 115.700 0.035 0.000 2.507 151 S HA -0.079 4.391 4.470 -0.000 0.000 0.235 151 S C 2.034 176.637 174.600 0.005 0.000 0.988 151 S CA 1.302 59.519 58.200 0.028 0.000 0.944 151 S CB -0.483 62.768 63.200 0.086 0.000 0.762 151 S HN 0.827 nan 8.310 nan 0.000 0.526 152 S N 1.042 116.756 115.700 0.023 0.000 2.447 152 S HA -0.041 4.429 4.470 -0.000 0.000 0.233 152 S C 1.644 176.274 174.600 0.051 0.000 1.006 152 S CA 0.532 58.746 58.200 0.024 0.000 0.957 152 S CB -0.105 63.124 63.200 0.048 0.000 0.773 152 S HN 0.400 nan 8.310 nan 0.000 0.507 153 Q N 0.644 120.476 119.800 0.053 0.000 2.423 153 Q HA 0.463 4.803 4.340 -0.000 0.000 0.231 153 Q C 1.033 177.030 176.000 -0.005 0.000 0.894 153 Q CA 0.450 56.258 55.803 0.009 0.000 0.938 153 Q CB 0.433 29.126 28.738 -0.075 0.000 1.079 153 Q HN 0.832 nan 8.270 nan 0.000 0.552 154 I N -2.803 117.767 120.570 -0.001 0.000 3.042 154 I HA 0.494 4.664 4.170 -0.000 0.000 0.310 154 I C -0.688 175.455 176.117 0.043 0.000 1.117 154 I CA -1.387 59.921 61.300 0.015 0.000 1.003 154 I CB 1.803 39.803 38.000 -0.000 0.000 1.228 154 I HN -0.317 nan 8.210 nan 0.000 0.443 155 I N 2.904 123.511 120.570 0.062 0.000 2.331 155 I HA 0.325 4.495 4.170 -0.000 0.000 0.292 155 I C -0.147 176.033 176.117 0.105 0.000 0.998 155 I CA -0.276 61.076 61.300 0.087 0.000 1.267 155 I CB 0.568 38.617 38.000 0.083 0.000 1.386 155 I HN 0.685 nan 8.210 nan 0.000 0.476 156 N N 5.100 123.877 118.700 0.129 0.000 2.482 156 N HA 0.239 4.978 4.740 -0.000 0.000 0.260 156 N C -0.316 175.311 175.510 0.195 0.000 1.236 156 N CA -0.305 52.855 53.050 0.183 0.000 0.938 156 N CB 0.699 39.311 38.487 0.207 0.000 1.128 156 N HN 0.479 nan 8.380 nan 0.000 0.448 157 Q N -0.313 119.635 119.800 0.247 0.000 2.257 157 Q HA 0.396 4.736 4.340 -0.000 0.000 0.262 157 Q C 0.039 176.191 176.000 0.252 0.000 0.997 157 Q CA -0.623 55.320 55.803 0.234 0.000 0.873 157 Q CB 1.682 30.605 28.738 0.309 0.000 1.312 157 Q HN 0.790 nan 8.270 nan 0.000 0.450 158 S N -1.169 114.635 115.700 0.174 0.000 2.520 158 S HA 0.190 4.660 4.470 -0.000 0.000 0.219 158 S C 0.415 175.033 174.600 0.030 0.000 1.028 158 S CA 0.161 58.442 58.200 0.135 0.000 0.921 158 S CB 0.427 63.670 63.200 0.072 0.000 0.844 158 S HN 0.588 nan 8.310 nan 0.000 0.495 159 S N 0.428 116.022 115.700 -0.176 0.000 2.636 159 S HA 0.597 5.066 4.470 -0.000 0.000 0.268 159 S C -1.118 173.040 174.600 -0.736 0.000 1.159 159 S CA -1.015 56.777 58.200 -0.680 0.000 0.815 159 S CB 0.509 63.532 63.200 -0.294 0.000 1.130 159 S HN 0.444 nan 8.310 nan 0.000 0.471 160 L N 3.070 123.865 121.223 -0.713 0.000 2.628 160 L HA 0.273 4.613 4.340 -0.000 0.000 0.274 160 L C 1.130 177.958 176.870 -0.070 0.000 1.209 160 L CA 1.601 56.327 54.840 -0.191 0.000 0.930 160 L CB -1.303 40.702 42.059 -0.090 0.000 1.183 160 L HN 0.998 nan 8.230 nan 0.000 0.492 161 N N 2.324 121.038 118.700 0.024 0.000 2.708 161 N HA -0.171 4.569 4.740 -0.000 0.000 0.251 161 N C 0.127 175.645 175.510 0.013 0.000 1.123 161 N CA 0.658 53.723 53.050 0.025 0.000 0.739 161 N CB -0.635 37.856 38.487 0.007 0.000 1.113 161 N HN 0.906 nan 8.380 nan 0.000 0.561 162 G N 0.065 108.868 108.800 0.005 0.000 2.544 162 G HA2 0.460 4.420 3.960 -0.000 0.000 0.313 162 G HA3 0.460 4.420 3.960 -0.000 0.000 0.313 162 G C -0.473 174.451 174.900 0.041 0.000 1.316 162 G CA -0.027 45.074 45.100 0.002 0.000 0.944 162 G HN 0.195 nan 8.290 nan 0.000 0.489 163 S N 1.385 117.113 115.700 0.047 0.000 2.564 163 S HA 0.210 4.680 4.470 -0.000 0.000 0.278 163 S C 0.310 174.953 174.600 0.071 0.000 1.333 163 S CA -0.582 57.659 58.200 0.069 0.000 1.048 163 S CB 0.721 63.955 63.200 0.058 0.000 0.900 163 S HN 0.713 nan 8.310 nan 0.000 0.505 164 L N 6.087 127.370 121.223 0.101 0.000 2.363 164 L HA 0.313 4.652 4.340 -0.000 0.000 0.286 164 L C 0.620 177.537 176.870 0.078 0.000 1.106 164 L CA 0.166 55.064 54.840 0.097 0.000 0.859 164 L CB 0.056 42.197 42.059 0.136 0.000 1.223 164 L HN 0.804 nan 8.230 nan 0.000 0.446 165 T N 2.848 117.431 114.554 0.050 0.000 2.771 165 T HA 0.309 4.659 4.350 -0.000 0.000 0.277 165 T C 0.203 174.920 174.700 0.028 0.000 0.919 165 T CA -0.134 61.985 62.100 0.031 0.000 1.163 165 T CB -0.266 68.606 68.868 0.007 0.000 0.876 165 T HN 0.791 nan 8.240 nan 0.000 0.545 166 Q N 1.720 121.552 119.800 0.054 0.000 2.855 166 Q HA 0.263 4.603 4.340 -0.000 0.000 0.297 166 Q C 0.734 176.816 176.000 0.138 0.000 0.740 166 Q CA -0.608 55.246 55.803 0.085 0.000 1.027 166 Q CB -0.236 28.576 28.738 0.122 0.000 1.482 166 Q HN 0.481 nan 8.270 nan 0.000 0.373 167 V N -2.740 117.200 119.914 0.043 0.000 2.546 167 V HA -0.195 3.925 4.120 -0.000 0.000 0.254 167 V C 1.624 177.912 176.094 0.323 0.000 1.076 167 V CA 1.468 63.840 62.300 0.120 0.000 1.087 167 V CB -1.075 30.782 31.823 0.057 0.000 0.674 167 V HN 0.543 nan 8.190 nan 0.000 0.470 168 F N -1.007 119.096 119.950 0.255 0.000 2.259 168 F HA -0.038 4.489 4.527 -0.000 0.000 0.298 168 F C 2.429 178.330 175.800 0.169 0.000 1.088 168 F CA 1.545 59.741 58.000 0.327 0.000 1.358 168 F CB -0.309 38.915 39.000 0.373 0.000 1.040 168 F HN 0.260 nan 8.300 nan 0.000 0.505 169 Y N 1.699 122.145 120.300 0.244 0.000 2.109 169 Y HA -0.233 4.317 4.550 -0.000 0.000 0.285 169 Y C 2.246 178.179 175.900 0.055 0.000 1.131 169 Y CA 1.709 59.868 58.100 0.099 0.000 1.121 169 Y CB -0.877 37.640 38.460 0.095 0.000 0.987 169 Y HN -0.050 nan 8.280 nan 0.000 0.495 170 N N -0.194 118.565 118.700 0.098 0.000 2.104 170 N HA -0.192 4.547 4.740 -0.000 0.000 0.190 170 N C 1.996 177.482 175.510 -0.040 0.000 1.024 170 N CA 1.903 54.947 53.050 -0.011 0.000 0.853 170 N CB -0.408 38.147 38.487 0.113 0.000 1.008 170 N HN 0.503 nan 8.380 nan 0.000 0.424 171 S N 0.969 116.720 115.700 0.084 0.000 2.402 171 S HA -0.118 4.352 4.470 -0.000 0.000 0.229 171 S C 2.222 176.831 174.600 0.017 0.000 1.021 171 S CA 1.405 59.685 58.200 0.133 0.000 0.974 171 S CB -0.494 62.897 63.200 0.318 0.000 0.800 171 S HN 0.416 nan 8.310 nan 0.000 0.484 172 S N 2.012 117.571 115.700 -0.236 0.000 2.402 172 S HA 0.011 4.481 4.470 -0.000 0.000 0.229 172 S C 1.833 176.208 174.600 -0.375 0.000 1.021 172 S CA 0.524 58.355 58.200 -0.616 0.000 0.974 172 S CB -0.360 62.241 63.200 -0.998 0.000 0.800 172 S HN 0.333 nan 8.310 nan 0.000 0.484 173 K N 1.781 121.966 120.400 -0.359 0.000 2.103 173 K HA 0.273 4.593 4.320 -0.000 0.000 0.204 173 K C 2.482 178.994 176.600 -0.146 0.000 1.052 173 K CA 1.142 57.257 56.287 -0.286 0.000 0.945 173 K CB -1.074 31.206 32.500 -0.368 0.000 0.722 173 K HN 0.500 nan 8.250 nan 0.000 0.443 174 A N 1.585 124.349 122.820 -0.093 0.000 1.902 174 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 174 A C 2.414 179.981 177.584 -0.029 0.000 1.181 174 A CA 2.050 54.069 52.037 -0.031 0.000 0.623 174 A CB -0.585 18.421 19.000 0.009 0.000 0.818 174 A HN 0.278 nan 8.150 nan 0.000 0.443 175 A N -1.059 121.745 122.820 -0.027 0.000 1.902 175 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 175 A C 2.416 179.975 177.584 -0.041 0.000 1.181 175 A CA 1.725 53.759 52.037 -0.004 0.000 0.623 175 A CB -1.454 17.576 19.000 0.050 0.000 0.818 175 A HN 0.831 nan 8.150 nan 0.000 0.443 176 C N -0.543 118.706 119.300 -0.085 0.000 2.413 176 C HA -0.080 4.380 4.460 -0.000 0.000 0.276 176 C C 3.068 178.014 174.990 -0.074 0.000 1.236 176 C CA 1.760 60.727 59.018 -0.085 0.000 1.735 176 C CB -1.309 26.359 27.740 -0.120 0.000 2.031 176 C HN 0.549 nan 8.230 nan 0.000 0.474 177 S N 0.335 115.988 115.700 -0.078 0.000 2.402 177 S HA -0.156 4.314 4.470 -0.000 0.000 0.229 177 S C 1.614 176.172 174.600 -0.069 0.000 1.021 177 S CA 1.735 59.886 58.200 -0.082 0.000 0.974 177 S CB -0.642 62.508 63.200 -0.083 0.000 0.800 177 S HN 0.838 nan 8.310 nan 0.000 0.484 178 N N 1.065 119.734 118.700 -0.052 0.000 2.171 178 N HA -0.030 4.710 4.740 -0.000 0.000 0.184 178 N C 1.715 177.189 175.510 -0.060 0.000 1.021 178 N CA 0.609 53.630 53.050 -0.048 0.000 0.854 178 N CB -0.290 38.179 38.487 -0.030 0.000 0.994 178 N HN 0.206 nan 8.380 nan 0.000 0.426 179 L N 0.413 121.603 121.223 -0.055 0.000 2.079 179 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 179 L C 1.885 178.704 176.870 -0.086 0.000 1.081 179 L CA 1.389 56.194 54.840 -0.059 0.000 0.752 179 L CB -0.714 41.328 42.059 -0.029 0.000 0.896 179 L HN 0.079 nan 8.230 nan 0.000 0.433 180 V N -0.173 119.695 119.914 -0.076 0.000 2.392 180 V HA -0.347 3.773 4.120 -0.000 0.000 0.249 180 V C 2.603 178.637 176.094 -0.100 0.000 1.059 180 V CA 2.255 64.507 62.300 -0.080 0.000 1.051 180 V CB -0.661 31.124 31.823 -0.064 0.000 0.658 180 V HN 0.521 nan 8.190 nan 0.000 0.455 181 K N -0.052 120.291 120.400 -0.095 0.000 2.057 181 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 181 K C 2.294 178.817 176.600 -0.129 0.000 1.050 181 K CA 1.364 57.592 56.287 -0.097 0.000 0.935 181 K CB -0.666 31.786 32.500 -0.079 0.000 0.715 181 K HN 0.541 nan 8.250 nan 0.000 0.439 182 G N 1.739 110.455 108.800 -0.139 0.000 2.446 182 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 182 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 182 G C 1.517 176.238 174.900 -0.298 0.000 1.168 182 G CA 0.691 45.687 45.100 -0.173 0.000 0.771 182 G HN 0.076 nan 8.290 nan 0.000 0.551 183 L N 0.631 121.616 121.223 -0.396 0.000 2.056 183 L HA -0.013 4.327 4.340 -0.000 0.000 0.207 183 L C 3.415 179.891 176.870 -0.658 0.000 1.078 183 L CA 0.950 55.293 54.840 -0.828 0.000 0.749 183 L CB -0.527 41.018 42.059 -0.858 0.000 0.901 183 L HN 0.298 nan 8.230 nan 0.000 0.433 184 A N 0.290 122.937 122.820 -0.288 0.000 1.940 184 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 184 A C 2.533 180.053 177.584 -0.107 0.000 1.176 184 A CA 1.799 53.767 52.037 -0.116 0.000 0.631 184 A CB -0.618 18.344 19.000 -0.064 0.000 0.814 184 A HN 0.414 nan 8.150 nan 0.000 0.446 185 A N -0.425 122.304 122.820 -0.152 0.000 1.930 185 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 185 A C 1.924 179.453 177.584 -0.091 0.000 1.175 185 A CA 1.563 53.537 52.037 -0.105 0.000 0.627 185 A CB -0.374 18.564 19.000 -0.103 0.000 0.815 185 A HN 0.633 nan 8.150 nan 0.000 0.443 186 E N -1.651 118.435 120.200 -0.190 0.000 2.230 186 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 186 E C 1.166 177.841 176.600 0.125 0.000 0.987 186 E CA 0.550 56.887 56.400 -0.104 0.000 0.841 186 E CB -0.035 29.535 29.700 -0.216 0.000 0.783 186 E HN 0.859 nan 8.360 nan 0.000 0.481 187 W N -0.019 121.294 121.300 0.021 0.000 3.278 187 W HA 0.403 5.063 4.660 -0.000 0.000 0.308 187 W C 1.889 178.415 176.519 0.011 0.000 1.253 187 W CA -0.281 57.080 57.345 0.026 0.000 1.759 187 W CB -0.579 28.909 29.460 0.046 0.000 1.093 187 W HN 0.046 nan 8.180 nan 0.000 0.648 188 A N 1.295 124.218 122.820 0.172 0.000 1.892 188 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 188 A C 2.220 179.848 177.584 0.074 0.000 1.188 188 A CA 3.027 55.117 52.037 0.088 0.000 0.631 188 A CB -1.122 17.896 19.000 0.029 0.000 0.822 188 A HN 0.206 nan 8.150 nan 0.000 0.447 189 S N -0.457 115.290 115.700 0.078 0.000 2.474 189 S HA 0.219 4.689 4.470 -0.000 0.000 0.235 189 S C 1.525 176.156 174.600 0.052 0.000 0.997 189 S CA 0.980 59.213 58.200 0.056 0.000 0.949 189 S CB -0.377 62.855 63.200 0.053 0.000 0.766 189 S HN 1.000 nan 8.310 nan 0.000 0.517 190 A N 0.613 123.479 122.820 0.076 0.000 2.337 190 A HA 0.622 4.942 4.320 -0.000 0.000 0.227 190 A C 1.560 179.147 177.584 0.005 0.000 1.259 190 A CA 0.179 52.241 52.037 0.042 0.000 0.870 190 A CB -1.174 17.858 19.000 0.052 0.000 0.927 190 A HN 1.415 nan 8.150 nan 0.000 0.497 191 G N -0.328 108.477 108.800 0.008 0.000 2.198 191 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.260 191 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.260 191 G C -0.004 174.858 174.900 -0.063 0.000 1.025 191 G CA 0.624 45.704 45.100 -0.034 0.000 0.769 191 G HN 0.550 nan 8.290 nan 0.000 0.507 192 I N 0.323 120.905 120.570 0.020 0.000 2.339 192 I HA 0.431 4.601 4.170 -0.000 0.000 0.290 192 I C 0.714 176.911 176.117 0.134 0.000 0.994 192 I CA -0.782 60.551 61.300 0.055 0.000 1.191 192 I CB 1.245 39.354 38.000 0.183 0.000 1.343 192 I HN -0.001 nan 8.210 nan 0.000 0.458 193 R N 5.129 125.675 120.500 0.077 0.000 2.474 193 R HA 0.762 5.102 4.340 -0.000 0.000 0.295 193 R C -1.206 175.170 176.300 0.128 0.000 0.980 193 R CA -0.816 55.332 56.100 0.081 0.000 0.934 193 R CB 2.338 32.652 30.300 0.023 0.000 1.101 193 R HN 0.334 nan 8.270 nan 0.000 0.469 194 V N 3.121 123.099 119.914 0.108 0.000 2.577 194 V HA 0.416 4.536 4.120 -0.000 0.000 0.303 194 V C -0.572 175.555 176.094 0.055 0.000 1.042 194 V CA -0.973 61.386 62.300 0.099 0.000 0.872 194 V CB 1.821 33.707 31.823 0.106 0.000 0.998 194 V HN 0.800 nan 8.190 nan 0.000 0.423 195 N N 1.993 120.724 118.700 0.051 0.000 2.357 195 N HA 0.778 5.518 4.740 -0.000 0.000 0.284 195 N C -0.786 174.748 175.510 0.039 0.000 1.236 195 N CA -0.467 52.632 53.050 0.080 0.000 0.774 195 N CB 2.836 41.422 38.487 0.165 0.000 1.534 195 N HN 0.793 nan 8.380 nan 0.000 0.478 196 A N 1.030 123.866 122.820 0.027 0.000 2.317 196 A HA 0.630 4.950 4.320 -0.000 0.000 0.327 196 A C -0.677 176.896 177.584 -0.018 0.000 1.178 196 A CA -0.605 51.406 52.037 -0.044 0.000 0.817 196 A CB 0.649 19.575 19.000 -0.124 0.000 1.189 196 A HN 0.638 nan 8.150 nan 0.000 0.489 197 L N 2.179 123.380 121.223 -0.037 0.000 2.298 197 L HA 0.586 4.926 4.340 -0.000 0.000 0.284 197 L C -0.574 176.276 176.870 -0.034 0.000 1.013 197 L CA -0.112 54.725 54.840 -0.005 0.000 0.824 197 L CB 1.649 43.724 42.059 0.026 0.000 1.221 197 L HN 0.569 nan 8.230 nan 0.000 0.418 198 S N 6.227 121.870 115.700 -0.096 0.000 2.577 198 S HA 0.452 4.922 4.470 -0.000 0.000 0.294 198 S C -2.497 172.154 174.600 0.084 0.000 1.161 198 S CA -1.069 57.102 58.200 -0.048 0.000 1.143 198 S CB 1.221 64.296 63.200 -0.208 0.000 0.991 198 S HN 0.470 nan 8.310 nan 0.000 0.475 199 P HA 0.287 nan 4.420 nan 0.000 0.274 199 P C 0.624 177.936 177.300 0.019 0.000 1.231 199 P CA -0.095 63.049 63.100 0.073 0.000 0.790 199 P CB 0.615 32.358 31.700 0.071 0.000 0.951 200 G N 0.368 109.151 108.800 -0.028 0.000 2.714 200 G HA2 0.231 4.191 3.960 -0.000 0.000 0.197 200 G HA3 0.231 4.191 3.960 -0.000 0.000 0.197 200 G C -0.884 173.858 174.900 -0.262 0.000 1.449 200 G CA -0.489 44.509 45.100 -0.170 0.000 1.065 200 G HN 0.376 nan 8.290 nan 0.000 0.575 201 Y N -0.480 119.666 120.300 -0.255 0.000 2.544 201 Y HA 0.364 4.914 4.550 -0.000 0.000 0.330 201 Y C 0.460 176.157 175.900 -0.338 0.000 1.136 201 Y CA -0.015 57.764 58.100 -0.536 0.000 1.417 201 Y CB 0.900 38.558 38.460 -1.336 0.000 1.229 201 Y HN 0.007 nan 8.280 nan 0.000 0.532 202 V N 4.026 123.945 119.914 0.009 0.000 2.680 202 V HA 0.242 4.362 4.120 -0.000 0.000 0.309 202 V C -0.333 175.938 176.094 0.295 0.000 1.052 202 V CA -1.475 60.906 62.300 0.135 0.000 0.908 202 V CB 1.879 33.744 31.823 0.070 0.000 1.001 202 V HN 0.685 nan 8.190 nan 0.000 0.431 203 N N 3.202 122.073 118.700 0.284 0.000 2.411 203 N HA 0.418 5.158 4.740 -0.000 0.000 0.259 203 N C 0.087 175.668 175.510 0.117 0.000 1.103 203 N CA 0.062 53.246 53.050 0.222 0.000 0.954 203 N CB 1.650 40.217 38.487 0.133 0.000 1.085 203 N HN 0.980 nan 8.380 nan 0.000 0.485 204 T N -2.008 112.608 114.554 0.103 0.000 2.742 204 T HA 0.308 4.658 4.350 -0.000 0.000 0.282 204 T C 0.645 175.373 174.700 0.046 0.000 1.025 204 T CA -0.686 61.453 62.100 0.067 0.000 1.020 204 T CB 1.227 70.141 68.868 0.076 0.000 1.317 204 T HN 0.123 nan 8.240 nan 0.000 0.538 205 D N 0.155 120.587 120.400 0.053 0.000 2.218 205 D HA -0.085 4.555 4.640 -0.000 0.000 0.204 205 D C 1.904 178.263 176.300 0.097 0.000 0.976 205 D CA 1.257 55.293 54.000 0.060 0.000 0.853 205 D CB -0.066 40.790 40.800 0.093 0.000 0.939 205 D HN 0.495 nan 8.370 nan 0.000 0.481 206 Q N -0.035 119.835 119.800 0.117 0.000 2.172 206 Q HA -0.042 4.298 4.340 -0.000 0.000 0.200 206 Q C 2.171 178.226 176.000 0.091 0.000 0.964 206 Q CA 1.015 56.909 55.803 0.151 0.000 0.855 206 Q CB -0.417 28.393 28.738 0.121 0.000 0.918 206 Q HN 0.170 nan 8.270 nan 0.000 0.444 207 T N 0.678 115.260 114.554 0.046 0.000 2.665 207 T HA -0.232 4.118 4.350 -0.000 0.000 0.268 207 T C 1.832 176.470 174.700 -0.104 0.000 1.035 207 T CA 1.449 63.550 62.100 0.001 0.000 1.151 207 T CB -0.508 68.361 68.868 0.002 0.000 0.862 207 T HN 0.443 nan 8.240 nan 0.000 0.438 208 A N 0.997 123.691 122.820 -0.210 0.000 2.131 208 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 208 A C 1.602 178.943 177.584 -0.405 0.000 1.158 208 A CA 1.176 53.003 52.037 -0.349 0.000 0.665 208 A CB -0.528 18.195 19.000 -0.461 0.000 0.795 208 A HN 0.637 nan 8.150 nan 0.000 0.460 209 H N -1.232 117.835 119.070 -0.005 0.000 2.672 209 H HA 0.260 4.815 4.556 -0.000 0.000 0.277 209 H C 0.740 176.070 175.328 0.003 0.000 1.074 209 H CA 0.287 56.335 56.048 -0.000 0.000 1.173 209 H CB -0.368 29.399 29.762 0.008 0.000 1.558 209 H HN 0.758 nan 8.280 nan 0.000 0.539 210 M N -0.488 119.152 119.600 0.066 0.000 2.245 210 M HA 0.291 4.771 4.480 -0.000 0.000 0.292 210 M C 0.056 176.372 176.300 0.027 0.000 1.176 210 M CA -0.678 54.654 55.300 0.053 0.000 1.035 210 M CB 0.930 33.559 32.600 0.049 0.000 1.440 210 M HN -0.275 nan 8.290 nan 0.000 0.494 211 D N 1.388 121.805 120.400 0.028 0.000 2.368 211 D HA 0.067 4.707 4.640 -0.000 0.000 0.268 211 D C 0.550 176.849 176.300 -0.001 0.000 1.298 211 D CA 0.417 54.426 54.000 0.016 0.000 0.938 211 D CB 0.704 41.517 40.800 0.021 0.000 1.101 211 D HN 0.643 nan 8.370 nan 0.000 0.509 212 K N 3.035 123.426 120.400 -0.016 0.000 2.059 212 K HA -0.239 4.081 4.320 -0.000 0.000 0.212 212 K C 1.808 178.392 176.600 -0.026 0.000 1.050 212 K CA 1.442 57.706 56.287 -0.038 0.000 0.927 212 K CB 0.072 32.551 32.500 -0.036 0.000 0.714 212 K HN 0.426 nan 8.250 nan 0.000 0.447 213 K N 0.617 121.013 120.400 -0.007 0.000 2.074 213 K HA -0.157 4.162 4.320 -0.000 0.000 0.209 213 K C 2.183 178.806 176.600 0.039 0.000 1.048 213 K CA 1.525 57.817 56.287 0.009 0.000 0.926 213 K CB -0.244 32.258 32.500 0.002 0.000 0.713 213 K HN 0.183 nan 8.250 nan 0.000 0.444 214 I N 0.436 121.029 120.570 0.039 0.000 2.252 214 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 214 I C 2.754 178.918 176.117 0.080 0.000 1.102 214 I CA 0.993 62.340 61.300 0.078 0.000 1.385 214 I CB -0.235 37.806 38.000 0.068 0.000 1.064 214 I HN 0.187 nan 8.210 nan 0.000 0.414 215 R N 1.024 121.533 120.500 0.014 0.000 2.081 215 R HA -0.196 4.144 4.340 -0.000 0.000 0.235 215 R C 1.845 178.077 176.300 -0.114 0.000 1.131 215 R CA 1.970 58.024 56.100 -0.077 0.000 0.960 215 R CB -0.138 30.039 30.300 -0.205 0.000 0.856 215 R HN 0.295 nan 8.270 nan 0.000 0.436 216 D N -0.683 119.676 120.400 -0.068 0.000 2.117 216 D HA -0.176 4.463 4.640 -0.000 0.000 0.198 216 D C 1.760 178.065 176.300 0.008 0.000 0.982 216 D CA 1.389 55.361 54.000 -0.048 0.000 0.828 216 D CB -0.439 40.346 40.800 -0.025 0.000 0.967 216 D HN 0.426 nan 8.370 nan 0.000 0.464 217 H N 1.206 120.261 119.070 -0.025 0.000 2.321 217 H HA -0.052 4.504 4.556 -0.000 0.000 0.300 217 H C 1.947 177.271 175.328 -0.006 0.000 1.087 217 H CA 1.881 57.923 56.048 -0.010 0.000 1.319 217 H CB -0.037 29.722 29.762 -0.005 0.000 1.379 217 H HN 0.104 nan 8.280 nan 0.000 0.501 218 Q N -0.360 119.330 119.800 -0.183 0.000 2.124 218 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 218 Q C 2.499 178.384 176.000 -0.191 0.000 0.977 218 Q CA 1.258 56.860 55.803 -0.335 0.000 0.850 218 Q CB -0.121 28.323 28.738 -0.490 0.000 0.901 218 Q HN 0.626 nan 8.270 nan 0.000 0.429 219 A N 1.078 123.921 122.820 0.039 0.000 2.014 219 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 219 A C 2.184 179.784 177.584 0.026 0.000 1.163 219 A CA 1.355 53.464 52.037 0.119 0.000 0.652 219 A CB -0.441 18.609 19.000 0.084 0.000 0.808 219 A HN 0.422 nan 8.150 nan 0.000 0.449 220 S N -0.880 114.790 115.700 -0.050 0.000 2.547 220 S HA -0.066 4.404 4.470 -0.000 0.000 0.235 220 S C 0.999 175.581 174.600 -0.030 0.000 0.980 220 S CA 1.222 59.400 58.200 -0.036 0.000 0.941 220 S CB -0.545 62.633 63.200 -0.036 0.000 0.763 220 S HN 0.688 nan 8.310 nan 0.000 0.532 221 N N -0.146 118.531 118.700 -0.038 0.000 2.238 221 N HA 0.363 5.103 4.740 -0.000 0.000 0.235 221 N C -0.975 174.692 175.510 0.262 0.000 1.209 221 N CA -0.201 52.879 53.050 0.049 0.000 0.879 221 N CB 0.447 38.903 38.487 -0.053 0.000 1.136 221 N HN 0.354 nan 8.380 nan 0.000 0.517 222 I N 1.194 121.886 120.570 0.203 0.000 2.331 222 I HA 0.284 4.454 4.170 -0.000 0.000 0.292 222 I C -1.602 174.641 176.117 0.210 0.000 0.998 222 I CA -2.279 59.147 61.300 0.210 0.000 1.267 222 I CB 1.773 39.866 38.000 0.155 0.000 1.386 222 I HN -0.121 nan 8.210 nan 0.000 0.476 223 P HA -0.187 nan 4.420 nan 0.000 0.216 223 P C 1.387 178.740 177.300 0.088 0.000 1.153 223 P CA 1.094 64.269 63.100 0.126 0.000 0.858 223 P CB 0.194 31.837 31.700 -0.095 0.000 0.789 224 L N -1.240 120.020 121.223 0.061 0.000 2.610 224 L HA 0.073 4.413 4.340 -0.000 0.000 0.232 224 L C 0.484 177.401 176.870 0.077 0.000 1.149 224 L CA 1.035 55.910 54.840 0.059 0.000 0.872 224 L CB -1.477 40.611 42.059 0.048 0.000 0.992 224 L HN 0.070 nan 8.230 nan 0.000 0.447 225 N N 0.868 119.626 118.700 0.098 0.000 2.741 225 N HA -0.231 4.509 4.740 -0.000 0.000 0.250 225 N C 0.050 175.619 175.510 0.098 0.000 1.115 225 N CA 1.059 54.165 53.050 0.093 0.000 0.724 225 N CB -0.907 37.622 38.487 0.070 0.000 1.090 225 N HN 0.637 nan 8.380 nan 0.000 0.558 226 R N -2.563 118.022 120.500 0.141 0.000 2.753 226 R HA 0.441 4.781 4.340 -0.000 0.000 0.272 226 R C -1.124 175.366 176.300 0.316 0.000 1.034 226 R CA -0.857 55.355 56.100 0.186 0.000 0.869 226 R CB 0.212 30.579 30.300 0.113 0.000 1.264 226 R HN -0.221 nan 8.270 nan 0.000 0.481 227 F N 1.090 121.059 119.950 0.033 0.000 2.440 227 F HA 0.529 5.056 4.527 -0.000 0.000 0.323 227 F C 1.190 177.027 175.800 0.062 0.000 1.192 227 F CA 0.006 58.050 58.000 0.073 0.000 1.252 227 F CB 0.783 39.818 39.000 0.059 0.000 1.214 227 F HN 0.790 nan 8.300 nan 0.000 0.578 228 A N 1.555 124.508 122.820 0.222 0.000 2.286 228 A HA 0.486 4.806 4.320 -0.000 0.000 0.286 228 A C -0.249 177.407 177.584 0.121 0.000 1.097 228 A CA -0.652 51.463 52.037 0.130 0.000 0.821 228 A CB 0.392 19.439 19.000 0.078 0.000 1.076 228 A HN 0.595 nan 8.150 nan 0.000 0.490 229 Q N 0.801 120.645 119.800 0.074 0.000 2.230 229 Q HA 0.281 4.621 4.340 -0.000 0.000 0.248 229 Q C -1.700 174.309 176.000 0.015 0.000 0.915 229 Q CA -2.238 53.594 55.803 0.048 0.000 0.900 229 Q CB 1.001 29.760 28.738 0.035 0.000 1.229 229 Q HN 0.507 nan 8.270 nan 0.000 0.439 230 P HA -0.181 nan 4.420 nan 0.000 0.217 230 P C 0.272 177.503 177.300 -0.116 0.000 1.148 230 P CA 1.239 64.290 63.100 -0.082 0.000 0.828 230 P CB 0.543 32.188 31.700 -0.092 0.000 0.783 231 E N 0.431 120.596 120.200 -0.058 0.000 2.265 231 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 231 E C 1.770 178.360 176.600 -0.016 0.000 0.996 231 E CA 0.906 57.282 56.400 -0.039 0.000 0.832 231 E CB -0.811 28.890 29.700 0.001 0.000 0.756 231 E HN 0.503 nan 8.360 nan 0.000 0.491 232 E N -0.506 119.691 120.200 -0.005 0.000 2.516 232 E HA -0.049 4.301 4.350 -0.000 0.000 0.199 232 E C 1.065 177.685 176.600 0.034 0.000 1.069 232 E CA 0.371 56.784 56.400 0.022 0.000 0.876 232 E CB 0.092 29.811 29.700 0.032 0.000 0.843 232 E HN 0.264 nan 8.360 nan 0.000 0.530 233 M N -0.299 119.305 119.600 0.006 0.000 2.492 233 M HA 0.007 4.487 4.480 -0.000 0.000 0.255 233 M C 2.281 178.704 176.300 0.205 0.000 1.139 233 M CA 0.945 56.290 55.300 0.076 0.000 1.096 233 M CB -0.671 31.923 32.600 -0.011 0.000 1.360 233 M HN 0.096 nan 8.290 nan 0.000 0.480 234 T N -1.436 113.194 114.554 0.128 0.000 2.821 234 T HA -0.022 4.328 4.350 -0.000 0.000 0.267 234 T C 2.009 176.829 174.700 0.201 0.000 1.046 234 T CA 1.481 63.725 62.100 0.239 0.000 1.139 234 T CB -0.996 67.954 68.868 0.137 0.000 0.871 234 T HN 0.382 nan 8.240 nan 0.000 0.454 235 G N 1.259 110.138 108.800 0.131 0.000 2.491 235 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.218 235 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.218 235 G C 1.618 176.578 174.900 0.099 0.000 1.180 235 G CA 1.179 46.344 45.100 0.107 0.000 0.774 235 G HN 0.585 nan 8.290 nan 0.000 0.562 236 Q N 0.657 120.509 119.800 0.087 0.000 2.124 236 Q HA 0.105 4.445 4.340 -0.000 0.000 0.202 236 Q C 2.642 178.657 176.000 0.025 0.000 0.977 236 Q CA 1.942 57.767 55.803 0.036 0.000 0.850 236 Q CB -0.569 28.194 28.738 0.041 0.000 0.901 236 Q HN 0.396 nan 8.270 nan 0.000 0.429 237 A N 0.337 123.208 122.820 0.085 0.000 1.877 237 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 237 A C 2.128 179.747 177.584 0.059 0.000 1.186 237 A CA 1.571 53.617 52.037 0.016 0.000 0.620 237 A CB -0.803 18.193 19.000 -0.006 0.000 0.822 237 A HN 0.490 nan 8.150 nan 0.000 0.443 238 I N -0.776 119.885 120.570 0.151 0.000 2.208 238 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 238 I C 2.478 178.730 176.117 0.225 0.000 1.097 238 I CA 1.418 62.873 61.300 0.258 0.000 1.363 238 I CB -0.335 37.817 38.000 0.253 0.000 1.051 238 I HN 0.423 nan 8.210 nan 0.000 0.413 239 L N 0.910 122.219 121.223 0.143 0.000 2.017 239 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 239 L C 2.311 179.226 176.870 0.074 0.000 1.073 239 L CA 1.848 56.766 54.840 0.130 0.000 0.745 239 L CB -0.538 41.556 42.059 0.058 0.000 0.894 239 L HN 0.125 nan 8.230 nan 0.000 0.432 240 L N -1.169 120.048 121.223 -0.010 0.000 2.083 240 L HA -0.239 4.101 4.340 -0.000 0.000 0.209 240 L C 2.480 179.353 176.870 0.005 0.000 1.083 240 L CA 1.254 56.059 54.840 -0.059 0.000 0.752 240 L CB -0.535 41.450 42.059 -0.124 0.000 0.899 240 L HN 0.332 nan 8.230 nan 0.000 0.433 241 L N -0.737 120.518 121.223 0.054 0.000 2.217 241 L HA -0.046 4.294 4.340 -0.000 0.000 0.211 241 L C 1.750 178.714 176.870 0.158 0.000 1.107 241 L CA 0.078 54.958 54.840 0.068 0.000 0.783 241 L CB -0.376 41.690 42.059 0.012 0.000 0.919 241 L HN 0.313 nan 8.230 nan 0.000 0.442 242 S N -0.901 114.925 115.700 0.210 0.000 2.600 242 S HA -0.017 4.453 4.470 -0.000 0.000 0.265 242 S C 0.751 175.356 174.600 0.009 0.000 1.325 242 S CA -0.572 57.706 58.200 0.130 0.000 1.002 242 S CB 0.776 64.040 63.200 0.106 0.000 0.921 242 S HN 0.124 nan 8.310 nan 0.000 0.554 243 D N 0.039 120.360 120.400 -0.133 0.000 2.371 243 D HA -0.026 4.614 4.640 -0.000 0.000 0.221 243 D C 1.378 177.585 176.300 -0.155 0.000 0.986 243 D CA 0.699 54.600 54.000 -0.165 0.000 0.899 243 D CB -0.270 40.396 40.800 -0.224 0.000 0.902 243 D HN 0.624 nan 8.370 nan 0.000 0.530 244 H N 0.474 119.566 119.070 0.037 0.000 2.462 244 H HA 0.114 4.670 4.556 -0.000 0.000 0.292 244 H C 1.449 176.818 175.328 0.068 0.000 1.049 244 H CA 0.746 56.840 56.048 0.075 0.000 1.334 244 H CB 0.145 30.009 29.762 0.170 0.000 1.404 244 H HN 0.047 nan 8.280 nan 0.000 0.544 245 A N 1.554 124.464 122.820 0.151 0.000 2.346 245 A HA 0.030 4.350 4.320 -0.000 0.000 0.242 245 A C 1.917 179.548 177.584 0.079 0.000 1.323 245 A CA 0.412 52.503 52.037 0.090 0.000 0.940 245 A CB -0.900 18.118 19.000 0.029 0.000 0.943 245 A HN 0.447 nan 8.150 nan 0.000 0.501 246 T N -3.906 110.704 114.554 0.094 0.000 2.977 246 T HA -0.185 4.165 4.350 -0.000 0.000 0.271 246 T C 1.104 175.901 174.700 0.162 0.000 1.105 246 T CA 1.390 63.545 62.100 0.092 0.000 1.116 246 T CB -0.416 68.499 68.868 0.079 0.000 0.878 246 T HN 0.487 nan 8.240 nan 0.000 0.509 247 Y N 1.115 121.432 120.300 0.029 0.000 2.636 247 Y HA 0.561 5.111 4.550 -0.000 0.000 0.260 247 Y C 0.149 176.078 175.900 0.049 0.000 1.177 247 Y CA -1.457 56.664 58.100 0.034 0.000 1.209 247 Y CB 0.152 38.632 38.460 0.035 0.000 1.166 247 Y HN 0.155 nan 8.280 nan 0.000 0.531 248 M N 0.901 120.536 119.600 0.057 0.000 2.044 248 M HA 0.379 4.859 4.480 -0.000 0.000 0.333 248 M C -0.511 175.807 176.300 0.031 0.000 1.004 248 M CA -0.130 55.203 55.300 0.055 0.000 0.954 248 M CB 1.678 34.308 32.600 0.050 0.000 1.468 248 M HN -0.006 nan 8.290 nan 0.000 0.414 249 T N 1.250 115.811 114.554 0.012 0.000 3.012 249 T HA 0.574 4.924 4.350 -0.000 0.000 0.330 249 T C 0.550 175.249 174.700 -0.003 0.000 1.321 249 T CA 0.594 62.701 62.100 0.011 0.000 1.067 249 T CB 1.508 70.363 68.868 -0.022 0.000 1.235 249 T HN 0.953 nan 8.240 nan 0.000 0.479 250 G N 2.128 110.930 108.800 0.003 0.000 2.184 250 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.264 250 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.264 250 G C 0.641 175.509 174.900 -0.053 0.000 0.975 250 G CA 0.437 45.516 45.100 -0.035 0.000 0.642 250 G HN 1.228 nan 8.290 nan 0.000 0.536 251 G N -0.584 108.207 108.800 -0.016 0.000 2.562 251 G HA2 0.558 4.518 3.960 -0.000 0.000 0.275 251 G HA3 0.558 4.518 3.960 -0.000 0.000 0.275 251 G C -0.378 174.319 174.900 -0.337 0.000 1.196 251 G CA 0.320 45.303 45.100 -0.196 0.000 0.908 251 G HN 0.568 nan 8.290 nan 0.000 0.524 252 E N -0.425 119.381 120.200 -0.657 0.000 2.191 252 E HA 0.440 4.789 4.350 -0.000 0.000 0.263 252 E C -1.612 174.367 176.600 -1.035 0.000 0.881 252 E CA -0.725 55.275 56.400 -0.667 0.000 0.757 252 E CB 1.147 30.511 29.700 -0.560 0.000 1.147 252 E HN 0.419 nan 8.360 nan 0.000 0.414 253 Y N 3.933 123.985 120.300 -0.412 0.000 2.356 253 Y HA 0.348 4.898 4.550 -0.000 0.000 0.334 253 Y C -0.646 175.068 175.900 -0.310 0.000 0.958 253 Y CA -0.775 57.164 58.100 -0.268 0.000 1.196 253 Y CB 0.688 39.083 38.460 -0.109 0.000 1.137 253 Y HN 0.414 nan 8.280 nan 0.000 0.485 254 F N 3.879 123.865 119.950 0.060 0.000 2.384 254 F HA 0.464 4.991 4.527 -0.000 0.000 0.338 254 F C 0.418 176.244 175.800 0.044 0.000 1.103 254 F CA -0.525 57.492 58.000 0.028 0.000 1.157 254 F CB 0.774 39.761 39.000 -0.022 0.000 1.167 254 F HN 0.290 nan 8.300 nan 0.000 0.529 255 I N 3.075 123.774 120.570 0.214 0.000 2.862 255 I HA 0.115 4.285 4.170 -0.000 0.000 0.285 255 I C -0.391 175.783 176.117 0.095 0.000 1.339 255 I CA -0.194 61.184 61.300 0.130 0.000 1.002 255 I CB 0.457 38.522 38.000 0.108 0.000 1.618 255 I HN 0.582 nan 8.210 nan 0.000 0.593 256 D N 1.763 122.210 120.400 0.078 0.000 2.398 256 D HA 0.073 4.713 4.640 -0.000 0.000 0.210 256 D C 1.359 177.655 176.300 -0.006 0.000 1.094 256 D CA 0.236 54.245 54.000 0.015 0.000 0.839 256 D CB 0.635 41.419 40.800 -0.026 0.000 0.963 256 D HN 0.489 nan 8.370 nan 0.000 0.506 257 G N 0.552 109.356 108.800 0.006 0.000 2.203 257 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.263 257 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.263 257 G C 1.192 176.064 174.900 -0.046 0.000 1.012 257 G CA 0.622 45.722 45.100 0.001 0.000 0.749 257 G HN 1.366 nan 8.290 nan 0.000 0.512 258 G N -1.461 107.282 108.800 -0.096 0.000 2.157 258 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.248 258 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.248 258 G C 0.919 175.648 174.900 -0.285 0.000 0.979 258 G CA 1.284 46.260 45.100 -0.206 0.000 0.650 258 G HN 1.427 nan 8.290 nan 0.000 0.529 259 Q N 0.223 119.930 119.800 -0.154 0.000 2.124 259 Q HA 0.133 4.472 4.340 -0.000 0.000 0.202 259 Q C 2.416 178.329 176.000 -0.144 0.000 0.977 259 Q CA 1.889 57.634 55.803 -0.096 0.000 0.850 259 Q CB -0.347 28.392 28.738 0.001 0.000 0.901 259 Q HN 0.683 nan 8.270 nan 0.000 0.429 260 L N -0.001 121.103 121.223 -0.199 0.000 2.622 260 L HA -0.006 4.333 4.340 -0.000 0.000 0.233 260 L C 1.749 178.488 176.870 -0.218 0.000 1.156 260 L CA 0.099 54.810 54.840 -0.216 0.000 0.866 260 L CB -0.272 41.582 42.059 -0.342 0.000 0.980 260 L HN 0.293 nan 8.230 nan 0.000 0.448 261 I N -1.406 118.965 120.570 -0.332 0.000 2.286 261 I HA -0.166 4.003 4.170 -0.000 0.000 0.245 261 I C 1.216 177.207 176.117 -0.210 0.000 1.104 261 I CA 0.950 62.008 61.300 -0.403 0.000 1.397 261 I CB -0.029 37.514 38.000 -0.761 0.000 1.072 261 I HN 0.218 nan 8.210 nan 0.000 0.417 262 W N 0.000 121.284 121.300 -0.027 0.000 2.388 262 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 262 W CA 0.000 57.336 57.345 -0.015 0.000 1.226 262 W CB 0.000 29.458 29.460 -0.004 0.000 1.126 262 W HN 0.000 nan 8.180 nan 0.000 0.535