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 1xs6_1_E DATA FIRST_RESID 1 DATA SEQUENCE MRLCDRDIEA WLDEGRLSIN PRPPVERING ATVDVRLGNK FRTFRGHTAA DATA SEQUENCE FIDLSGPKDE VSAALDRVMS DEIVLDEGEA FYLHPGELAL AVTLESVTLP DATA SEQUENCE ADLVGWLDGR SSLARLGLMV HVTAHRIDPG WSGCIVLAFY NSGKLPLALR DATA SEQUENCE PGMLIGALSF EPLSGPAVRP YNRREDAKYR NQQGAVASRI DKD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.011 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.612 32.600 0.019 0.000 1.302 2 R N 3.588 124.087 120.500 -0.002 0.000 2.668 2 R HA 0.665 5.005 4.340 0.000 0.000 0.279 2 R C -0.930 175.348 176.300 -0.037 0.000 0.976 2 R CA -0.820 55.278 56.100 -0.005 0.000 0.978 2 R CB 1.329 31.631 30.300 0.003 0.000 1.133 2 R HN 0.773 nan 8.270 nan 0.000 0.484 3 L N 2.695 123.870 121.223 -0.081 0.000 2.462 3 L HA 0.094 4.434 4.340 0.000 0.000 0.272 3 L C 1.063 177.901 176.870 -0.053 0.000 1.166 3 L CA -0.507 54.249 54.840 -0.140 0.000 0.880 3 L CB 0.029 41.888 42.059 -0.334 0.000 1.142 3 L HN 0.717 nan 8.230 nan 0.000 0.473 4 C N 0.809 120.087 119.300 -0.036 0.000 2.700 4 C HA 0.083 4.543 4.460 0.000 0.000 0.397 4 C C 1.744 176.731 174.990 -0.005 0.000 1.301 4 C CA -0.400 58.613 59.018 -0.009 0.000 2.219 4 C CB 0.482 28.224 27.740 0.002 0.000 2.699 4 C HN 0.964 nan 8.230 nan 0.000 0.669 5 D N 1.180 121.587 120.400 0.012 0.000 2.154 5 D HA -0.310 4.330 4.640 0.000 0.000 0.190 5 D C 1.999 178.310 176.300 0.018 0.000 1.003 5 D CA 2.194 56.206 54.000 0.020 0.000 0.849 5 D CB -0.574 40.241 40.800 0.025 0.000 0.942 5 D HN 0.834 nan 8.370 nan 0.000 0.446 6 R N 0.659 121.171 120.500 0.021 0.000 2.103 6 R HA -0.176 4.164 4.340 0.000 0.000 0.242 6 R C 1.265 177.593 176.300 0.046 0.000 1.142 6 R CA 1.976 58.095 56.100 0.031 0.000 0.960 6 R CB -0.234 30.085 30.300 0.032 0.000 0.858 6 R HN 0.142 nan 8.270 nan 0.000 0.439 7 D N 0.275 120.697 120.400 0.038 0.000 2.224 7 D HA -0.072 4.568 4.640 0.000 0.000 0.205 7 D C 1.930 178.235 176.300 0.008 0.000 0.965 7 D CA 0.827 54.868 54.000 0.069 0.000 0.852 7 D CB -0.044 40.767 40.800 0.019 0.000 0.947 7 D HN 0.364 nan 8.370 nan 0.000 0.494 8 I N 1.123 121.654 120.570 -0.064 0.000 2.179 8 I HA -0.243 3.928 4.170 0.000 0.000 0.242 8 I C 2.182 178.297 176.117 -0.003 0.000 1.088 8 I CA 1.163 62.401 61.300 -0.102 0.000 1.357 8 I CB -0.201 37.768 38.000 -0.052 0.000 1.051 8 I HN -0.018 nan 8.210 nan 0.000 0.409 9 E N 1.065 121.283 120.200 0.029 0.000 2.077 9 E HA -0.214 4.136 4.350 0.000 0.000 0.193 9 E C 2.361 179.005 176.600 0.073 0.000 0.989 9 E CA 1.266 57.692 56.400 0.043 0.000 0.800 9 E CB -0.229 29.493 29.700 0.036 0.000 0.746 9 E HN 0.511 nan 8.360 nan 0.000 0.452 10 A N 1.112 123.999 122.820 0.112 0.000 1.873 10 A HA -0.212 4.108 4.320 0.000 0.000 0.218 10 A C 1.772 179.457 177.584 0.170 0.000 1.193 10 A CA 1.590 53.712 52.037 0.141 0.000 0.629 10 A CB -1.074 18.045 19.000 0.198 0.000 0.826 10 A HN 0.340 nan 8.150 nan 0.000 0.447 11 W N -0.135 121.124 121.300 -0.068 0.000 2.358 11 W HA -0.033 4.628 4.660 0.000 0.000 0.303 11 W C 2.170 178.630 176.519 -0.100 0.000 1.208 11 W CA 1.173 58.463 57.345 -0.093 0.000 1.274 11 W CB -0.840 28.537 29.460 -0.139 0.000 1.138 11 W HN 0.250 nan 8.180 nan 0.000 0.515 12 L N -0.367 120.923 121.223 0.112 0.000 2.056 12 L HA -0.213 4.127 4.340 0.000 0.000 0.207 12 L C 2.091 178.972 176.870 0.018 0.000 1.078 12 L CA 1.333 56.192 54.840 0.032 0.000 0.749 12 L CB -0.809 41.255 42.059 0.008 0.000 0.901 12 L HN -0.126 nan 8.230 nan 0.000 0.433 13 D N 0.113 120.528 120.400 0.024 0.000 2.117 13 D HA -0.168 4.472 4.640 0.000 0.000 0.198 13 D C 1.974 178.265 176.300 -0.015 0.000 0.982 13 D CA 1.228 55.232 54.000 0.006 0.000 0.828 13 D CB -0.006 40.802 40.800 0.012 0.000 0.967 13 D HN 0.407 nan 8.370 nan 0.000 0.464 14 E N -0.640 119.541 120.200 -0.032 0.000 2.442 14 E HA 0.212 4.562 4.350 0.000 0.000 0.195 14 E C 1.064 177.613 176.600 -0.086 0.000 1.030 14 E CA 0.386 56.741 56.400 -0.074 0.000 0.869 14 E CB 0.418 30.043 29.700 -0.125 0.000 0.857 14 E HN 0.244 nan 8.360 nan 0.000 0.505 15 G N 1.831 110.595 108.800 -0.060 0.000 2.160 15 G HA2 -0.366 3.594 3.960 0.000 0.000 0.244 15 G HA3 -0.366 3.594 3.960 0.000 0.000 0.244 15 G C 0.769 175.625 174.900 -0.074 0.000 1.022 15 G CA 0.523 45.592 45.100 -0.051 0.000 0.741 15 G HN 0.253 nan 8.290 nan 0.000 0.508 16 R N -0.740 119.692 120.500 -0.114 0.000 2.115 16 R HA 0.262 4.602 4.340 0.000 0.000 0.230 16 R C 1.370 177.676 176.300 0.011 0.000 1.111 16 R CA 1.809 57.807 56.100 -0.169 0.000 0.976 16 R CB -0.099 29.889 30.300 -0.519 0.000 0.870 16 R HN 0.946 nan 8.270 nan 0.000 0.445 17 L N -3.464 117.800 121.223 0.067 0.000 2.359 17 L HA 0.613 4.953 4.340 0.000 0.000 0.256 17 L C -1.254 175.617 176.870 0.002 0.000 1.026 17 L CA -0.721 54.145 54.840 0.042 0.000 0.828 17 L CB 2.486 44.550 42.059 0.008 0.000 1.406 17 L HN -0.269 nan 8.230 nan 0.000 0.413 18 S N 1.670 117.374 115.700 0.007 0.000 2.500 18 S HA 0.796 5.266 4.470 0.000 0.000 0.301 18 S C -0.601 174.015 174.600 0.027 0.000 1.092 18 S CA -0.357 57.848 58.200 0.008 0.000 1.030 18 S CB 1.259 64.465 63.200 0.009 0.000 1.031 18 S HN 0.566 nan 8.310 nan 0.000 0.483 19 I N 3.045 123.630 120.570 0.026 0.000 2.439 19 I HA 0.388 4.558 4.170 0.000 0.000 0.285 19 I C -0.844 175.296 176.117 0.039 0.000 1.021 19 I CA -0.545 60.787 61.300 0.053 0.000 1.091 19 I CB 1.682 39.725 38.000 0.071 0.000 1.242 19 I HN 0.429 nan 8.210 nan 0.000 0.439 20 N N 8.518 127.241 118.700 0.039 0.000 2.399 20 N HA 0.489 5.229 4.740 0.000 0.000 0.280 20 N C -2.722 172.803 175.510 0.025 0.000 1.008 20 N CA -1.873 51.191 53.050 0.025 0.000 0.894 20 N CB 2.313 40.808 38.487 0.014 0.000 1.273 20 N HN 0.176 nan 8.380 nan 0.000 0.486 21 P HA 0.108 nan 4.420 nan 0.000 0.272 21 P C -0.408 176.908 177.300 0.027 0.000 1.223 21 P CA -0.268 62.844 63.100 0.021 0.000 0.784 21 P CB 0.972 32.683 31.700 0.018 0.000 0.923 22 R N 2.665 123.179 120.500 0.023 0.000 2.401 22 R HA 0.215 4.555 4.340 0.000 0.000 0.299 22 R C -1.942 174.375 176.300 0.028 0.000 1.064 22 R CA -1.248 54.867 56.100 0.026 0.000 1.000 22 R CB -0.546 29.766 30.300 0.019 0.000 0.973 22 R HN 0.370 nan 8.270 nan 0.000 0.438 23 P HA 0.116 nan 4.420 nan 0.000 0.271 23 P C -2.412 174.906 177.300 0.030 0.000 1.218 23 P CA -0.960 62.161 63.100 0.035 0.000 0.780 23 P CB 0.326 32.053 31.700 0.046 0.000 0.901 24 P HA -0.002 nan 4.420 nan 0.000 0.274 24 P C 0.877 178.192 177.300 0.025 0.000 1.256 24 P CA -0.266 62.848 63.100 0.023 0.000 0.795 24 P CB 0.779 32.492 31.700 0.021 0.000 1.038 25 V N 0.523 120.451 119.914 0.023 0.000 2.568 25 V HA -0.232 3.888 4.120 0.000 0.000 0.253 25 V C 1.978 178.086 176.094 0.023 0.000 1.072 25 V CA 2.102 64.416 62.300 0.023 0.000 1.084 25 V CB -1.198 30.637 31.823 0.020 0.000 0.676 25 V HN 0.470 nan 8.190 nan 0.000 0.469 26 E N -0.048 120.165 120.200 0.022 0.000 2.338 26 E HA -0.055 4.295 4.350 0.000 0.000 0.197 26 E C 1.944 178.559 176.600 0.025 0.000 1.007 26 E CA 0.592 57.005 56.400 0.021 0.000 0.849 26 E CB -0.062 29.650 29.700 0.019 0.000 0.774 26 E HN 0.460 nan 8.360 nan 0.000 0.506 27 R N -0.160 120.357 120.500 0.029 0.000 2.432 27 R HA 0.299 4.639 4.340 0.000 0.000 0.260 27 R C -0.110 176.215 176.300 0.042 0.000 0.935 27 R CA 0.046 56.167 56.100 0.034 0.000 1.080 27 R CB 0.713 31.035 30.300 0.037 0.000 1.155 27 R HN 0.151 nan 8.270 nan 0.000 0.531 28 I N 2.560 123.154 120.570 0.039 0.000 2.448 28 I HA 0.200 4.371 4.170 0.000 0.000 0.281 28 I C -1.043 175.095 176.117 0.036 0.000 1.027 28 I CA -0.853 60.474 61.300 0.045 0.000 1.111 28 I CB 1.361 39.387 38.000 0.044 0.000 1.236 28 I HN 0.055 nan 8.210 nan 0.000 0.452 29 N N 3.846 122.568 118.700 0.036 0.000 2.598 29 N HA 0.730 5.471 4.740 0.000 0.000 0.263 29 N C 0.081 175.606 175.510 0.025 0.000 1.254 29 N CA -0.158 52.908 53.050 0.027 0.000 0.863 29 N CB 1.483 39.983 38.487 0.023 0.000 1.586 29 N HN 0.625 nan 8.380 nan 0.000 0.491 30 G N 0.685 109.496 108.800 0.019 0.000 2.675 30 G HA2 -0.140 3.820 3.960 0.000 0.000 0.312 30 G HA3 -0.140 3.820 3.960 0.000 0.000 0.312 30 G C 0.451 175.360 174.900 0.016 0.000 1.186 30 G CA 1.388 46.497 45.100 0.015 0.000 0.965 30 G HN 1.740 nan 8.290 nan 0.000 0.548 31 A N 0.256 123.086 122.820 0.017 0.000 2.609 31 A HA 0.705 5.025 4.320 0.000 0.000 0.286 31 A C 0.634 178.242 177.584 0.039 0.000 1.138 31 A CA 1.558 53.608 52.037 0.021 0.000 0.960 31 A CB 0.107 19.111 19.000 0.007 0.000 1.208 31 A HN 2.085 nan 8.150 nan 0.000 0.541 32 T N -2.850 111.732 114.554 0.046 0.000 2.903 32 T HA 0.642 4.992 4.350 0.000 0.000 0.299 32 T C -0.972 173.779 174.700 0.085 0.000 1.093 32 T CA -0.679 61.453 62.100 0.053 0.000 1.002 32 T CB 1.808 70.686 68.868 0.016 0.000 1.127 32 T HN 0.200 nan 8.240 nan 0.000 0.488 33 V N 2.071 122.054 119.914 0.114 0.000 2.409 33 V HA 0.384 4.504 4.120 0.000 0.000 0.291 33 V C -0.460 175.678 176.094 0.073 0.000 1.020 33 V CA -0.902 61.469 62.300 0.118 0.000 0.848 33 V CB 1.391 33.337 31.823 0.206 0.000 0.990 33 V HN 0.917 nan 8.190 nan 0.000 0.430 34 D N 3.116 123.549 120.400 0.056 0.000 2.414 34 D HA 0.359 4.999 4.640 0.000 0.000 0.242 34 D C 0.154 176.483 176.300 0.048 0.000 1.129 34 D CA 0.264 54.291 54.000 0.044 0.000 0.885 34 D CB 1.921 42.744 40.800 0.038 0.000 1.198 34 D HN 0.513 nan 8.370 nan 0.000 0.437 35 V N -0.161 119.777 119.914 0.040 0.000 3.019 35 V HA 0.706 4.826 4.120 0.000 0.000 0.317 35 V C -0.047 176.071 176.094 0.041 0.000 1.094 35 V CA -0.965 61.358 62.300 0.039 0.000 1.000 35 V CB 2.198 34.036 31.823 0.025 0.000 1.060 35 V HN 0.367 nan 8.190 nan 0.000 0.443 36 R N 0.847 121.369 120.500 0.037 0.000 2.892 36 R HA 0.673 5.013 4.340 0.000 0.000 0.265 36 R C -1.333 174.991 176.300 0.040 0.000 1.025 36 R CA -1.041 55.084 56.100 0.043 0.000 0.982 36 R CB 2.002 32.324 30.300 0.037 0.000 1.185 36 R HN 0.733 nan 8.270 nan 0.000 0.484 37 L N 1.095 122.354 121.223 0.060 0.000 2.380 37 L HA 0.331 4.671 4.340 0.000 0.000 0.273 37 L C 0.433 177.308 176.870 0.008 0.000 1.138 37 L CA 0.633 55.508 54.840 0.059 0.000 0.832 37 L CB 1.186 43.325 42.059 0.135 0.000 1.124 37 L HN 0.752 nan 8.230 nan 0.000 0.454 38 G N 2.466 111.222 108.800 -0.074 0.000 2.508 38 G HA2 0.181 4.141 3.960 0.000 0.000 0.278 38 G HA3 0.181 4.141 3.960 0.000 0.000 0.278 38 G C 0.181 175.011 174.900 -0.117 0.000 1.389 38 G CA 0.130 45.171 45.100 -0.098 0.000 1.050 38 G HN 0.852 nan 8.290 nan 0.000 0.522 39 N N -1.747 116.900 118.700 -0.089 0.000 2.204 39 N HA 0.132 4.872 4.740 0.000 0.000 0.219 39 N C -0.122 175.411 175.510 0.038 0.000 1.151 39 N CA -0.186 52.899 53.050 0.058 0.000 0.867 39 N CB 0.653 39.201 38.487 0.101 0.000 1.043 39 N HN 0.294 nan 8.380 nan 0.000 0.516 40 K N 0.309 120.546 120.400 -0.271 0.000 2.244 40 K HA 0.463 4.783 4.320 0.000 0.000 0.260 40 K C -1.294 174.969 176.600 -0.562 0.000 0.951 40 K CA -0.473 55.692 56.287 -0.203 0.000 0.826 40 K CB 1.240 33.658 32.500 -0.136 0.000 1.108 40 K HN -0.078 nan 8.250 nan 0.000 0.433 41 F N 0.598 120.511 119.950 -0.061 0.000 2.613 41 F HA 0.552 5.079 4.527 0.000 0.000 0.314 41 F C 0.003 175.768 175.800 -0.058 0.000 1.075 41 F CA -0.967 56.949 58.000 -0.140 0.000 0.945 41 F CB 1.945 40.749 39.000 -0.327 0.000 1.310 41 F HN 0.144 nan 8.300 nan 0.000 0.467 42 R N 0.209 120.769 120.500 0.101 0.000 2.686 42 R HA 0.699 5.039 4.340 0.000 0.000 0.283 42 R C -0.782 175.535 176.300 0.029 0.000 0.978 42 R CA -0.730 55.387 56.100 0.029 0.000 0.897 42 R CB 2.667 32.908 30.300 -0.097 0.000 1.192 42 R HN 0.891 nan 8.270 nan 0.000 0.457 43 T N -1.417 113.141 114.554 0.007 0.000 2.841 43 T HA 0.651 5.001 4.350 0.000 0.000 0.276 43 T C -0.551 174.005 174.700 -0.240 0.000 1.003 43 T CA -0.609 61.523 62.100 0.053 0.000 0.995 43 T CB 0.946 69.971 68.868 0.262 0.000 1.260 43 T HN 0.240 nan 8.240 nan 0.000 0.581 44 F N 0.204 120.244 119.950 0.150 0.000 2.507 44 F HA 0.556 5.083 4.527 0.000 0.000 0.325 44 F C 0.771 176.639 175.800 0.113 0.000 1.116 44 F CA -1.064 57.005 58.000 0.114 0.000 0.930 44 F CB 2.105 41.172 39.000 0.112 0.000 1.146 44 F HN 0.358 nan 8.300 nan 0.000 0.447 45 R N 1.855 122.487 120.500 0.220 0.000 2.937 45 R HA 0.256 4.596 4.340 0.000 0.000 0.264 45 R C 1.159 177.507 176.300 0.079 0.000 1.334 45 R CA -0.301 55.901 56.100 0.169 0.000 1.516 45 R CB 0.728 31.071 30.300 0.072 0.000 1.187 45 R HN 0.996 nan 8.270 nan 0.000 0.609 46 G N 1.732 110.639 108.800 0.179 0.000 2.471 46 G HA2 -0.275 3.685 3.960 0.000 0.000 0.219 46 G HA3 -0.275 3.685 3.960 0.000 0.000 0.219 46 G C 1.272 176.218 174.900 0.077 0.000 1.125 46 G CA 0.339 45.514 45.100 0.123 0.000 0.775 46 G HN 0.687 nan 8.290 nan 0.000 0.548 47 H N 0.780 119.894 119.070 0.072 0.000 2.561 47 H HA -0.048 4.508 4.556 0.000 0.000 0.278 47 H C 1.852 177.211 175.328 0.053 0.000 1.014 47 H CA 1.573 57.655 56.048 0.056 0.000 1.211 47 H CB -0.778 29.011 29.762 0.046 0.000 1.365 47 H HN 0.406 nan 8.280 nan 0.000 0.594 48 T N -2.690 111.630 114.554 -0.389 0.000 3.081 48 T HA 0.576 4.926 4.350 0.000 0.000 0.250 48 T C 0.792 175.437 174.700 -0.092 0.000 1.100 48 T CA 0.086 62.029 62.100 -0.261 0.000 1.038 48 T CB 0.187 68.874 68.868 -0.302 0.000 0.962 48 T HN 0.561 nan 8.240 nan 0.000 0.516 49 A N -0.284 122.512 122.820 -0.041 0.000 2.572 49 A HA 0.896 5.216 4.320 0.000 0.000 0.295 49 A C 1.056 178.676 177.584 0.061 0.000 1.072 49 A CA -0.362 51.673 52.037 -0.003 0.000 0.691 49 A CB 0.854 19.831 19.000 -0.039 0.000 1.291 49 A HN 0.270 nan 8.150 nan 0.000 0.404 50 A N 0.639 123.532 122.820 0.122 0.000 1.930 50 A HA 0.535 4.855 4.320 0.000 0.000 0.215 50 A C 0.523 178.307 177.584 0.334 0.000 1.176 50 A CA 1.827 53.997 52.037 0.223 0.000 0.632 50 A CB -0.430 18.745 19.000 0.292 0.000 0.819 50 A HN 1.936 nan 8.150 nan 0.000 0.445 51 F N -3.568 116.394 119.950 0.019 0.000 2.858 51 F HA 0.637 5.164 4.527 0.000 0.000 0.319 51 F C -1.641 174.174 175.800 0.024 0.000 1.166 51 F CA -1.656 56.356 58.000 0.019 0.000 0.899 51 F CB 0.866 39.874 39.000 0.014 0.000 1.332 51 F HN -0.174 nan 8.300 nan 0.000 0.461 52 I N 2.277 122.751 120.570 -0.160 0.000 2.355 52 I HA 0.213 4.383 4.170 0.000 0.000 0.288 52 I C -0.768 175.280 176.117 -0.115 0.000 0.999 52 I CA -0.248 60.896 61.300 -0.260 0.000 1.163 52 I CB 0.988 38.957 38.000 -0.052 0.000 1.316 52 I HN 0.592 nan 8.210 nan 0.000 0.454 53 D N 6.959 127.189 120.400 -0.284 0.000 2.435 53 D HA 0.155 4.796 4.640 0.000 0.000 0.230 53 D C 1.330 177.653 176.300 0.039 0.000 1.215 53 D CA -0.035 54.006 54.000 0.067 0.000 0.947 53 D CB 0.702 41.557 40.800 0.092 0.000 1.048 53 D HN 0.428 nan 8.370 nan 0.000 0.512 54 L N 2.137 123.403 121.223 0.072 0.000 2.043 54 L HA -0.240 4.100 4.340 0.000 0.000 0.212 54 L C 1.920 178.815 176.870 0.042 0.000 1.075 54 L CA 1.470 56.340 54.840 0.051 0.000 0.752 54 L CB -0.350 41.746 42.059 0.060 0.000 0.891 54 L HN 0.377 nan 8.230 nan 0.000 0.432 55 S N -1.526 114.204 115.700 0.049 0.000 2.602 55 S HA 0.272 4.742 4.470 0.000 0.000 0.240 55 S C 0.776 175.397 174.600 0.035 0.000 0.992 55 S CA -0.189 58.034 58.200 0.038 0.000 0.971 55 S CB 0.070 63.293 63.200 0.039 0.000 0.855 55 S HN 0.263 nan 8.310 nan 0.000 0.481 56 G N 2.190 111.012 108.800 0.037 0.000 2.570 56 G HA2 0.470 4.430 3.960 0.000 0.000 0.276 56 G HA3 0.470 4.430 3.960 0.000 0.000 0.276 56 G C -2.798 172.111 174.900 0.016 0.000 1.346 56 G CA -1.568 43.553 45.100 0.034 0.000 1.034 56 G HN 0.259 nan 8.290 nan 0.000 0.512 57 P HA 0.096 nan 4.420 nan 0.000 0.262 57 P C 0.923 178.220 177.300 -0.005 0.000 1.199 57 P CA -0.129 62.974 63.100 0.005 0.000 0.763 57 P CB 0.894 32.598 31.700 0.006 0.000 0.790 58 K N 2.696 123.094 120.400 -0.005 0.000 2.067 58 K HA -0.318 4.002 4.320 0.000 0.000 0.226 58 K C 1.056 177.648 176.600 -0.014 0.000 1.046 58 K CA 2.335 58.616 56.287 -0.009 0.000 0.967 58 K CB -0.246 32.248 32.500 -0.009 0.000 0.749 58 K HN 0.521 nan 8.250 nan 0.000 0.456 59 D N -0.315 120.077 120.400 -0.013 0.000 2.194 59 D HA -0.089 4.551 4.640 0.000 0.000 0.204 59 D C 1.838 178.125 176.300 -0.022 0.000 0.964 59 D CA 0.902 54.893 54.000 -0.015 0.000 0.846 59 D CB -0.041 40.753 40.800 -0.010 0.000 0.962 59 D HN 0.419 nan 8.370 nan 0.000 0.490 60 E N 0.662 120.847 120.200 -0.025 0.000 2.031 60 E HA -0.118 4.232 4.350 0.000 0.000 0.193 60 E C 2.376 178.937 176.600 -0.064 0.000 0.994 60 E CA 0.761 57.135 56.400 -0.043 0.000 0.800 60 E CB 0.021 29.695 29.700 -0.042 0.000 0.752 60 E HN 0.058 nan 8.360 nan 0.000 0.447 61 V N 1.224 121.105 119.914 -0.056 0.000 2.255 61 V HA -0.299 3.821 4.120 0.000 0.000 0.247 61 V C 2.526 178.597 176.094 -0.039 0.000 1.051 61 V CA 2.032 64.297 62.300 -0.057 0.000 1.018 61 V CB -0.718 31.085 31.823 -0.032 0.000 0.641 61 V HN 0.290 nan 8.190 nan 0.000 0.445 62 S N 0.052 115.737 115.700 -0.025 0.000 2.359 62 S HA -0.255 4.215 4.470 0.000 0.000 0.223 62 S C 2.128 176.717 174.600 -0.020 0.000 1.039 62 S CA 2.009 60.200 58.200 -0.016 0.000 1.042 62 S CB -0.467 62.725 63.200 -0.013 0.000 0.915 62 S HN 0.634 nan 8.310 nan 0.000 0.439 63 A N 1.457 124.261 122.820 -0.027 0.000 1.902 63 A HA 0.181 4.501 4.320 0.000 0.000 0.217 63 A C 2.525 180.089 177.584 -0.035 0.000 1.181 63 A CA 2.016 54.036 52.037 -0.027 0.000 0.623 63 A CB -1.494 17.490 19.000 -0.026 0.000 0.818 63 A HN 0.860 nan 8.150 nan 0.000 0.443 64 A N -0.305 122.483 122.820 -0.054 0.000 1.908 64 A HA -0.067 4.253 4.320 0.000 0.000 0.218 64 A C 2.187 179.751 177.584 -0.034 0.000 1.181 64 A CA 1.561 53.558 52.037 -0.067 0.000 0.627 64 A CB -0.606 18.318 19.000 -0.126 0.000 0.818 64 A HN 0.481 nan 8.150 nan 0.000 0.445 65 L N -0.545 120.668 121.223 -0.018 0.000 2.017 65 L HA -0.182 4.158 4.340 0.000 0.000 0.208 65 L C 2.063 178.934 176.870 0.002 0.000 1.073 65 L CA 1.505 56.352 54.840 0.011 0.000 0.745 65 L CB -0.610 41.461 42.059 0.021 0.000 0.894 65 L HN 0.351 nan 8.230 nan 0.000 0.432 66 D N -0.287 120.109 120.400 -0.007 0.000 2.178 66 D HA -0.134 4.506 4.640 0.000 0.000 0.202 66 D C 2.326 178.617 176.300 -0.015 0.000 0.974 66 D CA 0.908 54.902 54.000 -0.010 0.000 0.841 66 D CB -0.014 40.781 40.800 -0.008 0.000 0.953 66 D HN 0.287 nan 8.370 nan 0.000 0.478 67 R N 0.454 120.941 120.500 -0.022 0.000 2.066 67 R HA -0.092 4.249 4.340 0.000 0.000 0.232 67 R C 2.517 178.794 176.300 -0.038 0.000 1.131 67 R CA 1.244 57.323 56.100 -0.036 0.000 0.955 67 R CB -0.199 30.072 30.300 -0.050 0.000 0.851 67 R HN 0.194 nan 8.270 nan 0.000 0.432 68 V N -1.611 118.296 119.914 -0.012 0.000 2.649 68 V HA 0.068 4.188 4.120 0.000 0.000 0.248 68 V C 0.983 177.089 176.094 0.020 0.000 1.054 68 V CA 0.569 62.888 62.300 0.032 0.000 1.073 68 V CB -0.143 31.747 31.823 0.111 0.000 0.699 68 V HN 0.022 nan 8.190 nan 0.000 0.463 69 M N 3.022 122.600 119.600 -0.036 0.000 2.200 69 M HA 0.369 4.850 4.480 0.000 0.000 0.355 69 M C 0.663 176.915 176.300 -0.081 0.000 1.283 69 M CA 0.377 55.594 55.300 -0.138 0.000 1.124 69 M CB 0.633 33.157 32.600 -0.126 0.000 1.625 69 M HN 0.667 nan 8.290 nan 0.000 0.463 70 S N 2.029 117.675 115.700 -0.091 0.000 2.589 70 S HA 0.183 4.654 4.470 0.000 0.000 0.265 70 S C -0.080 174.514 174.600 -0.010 0.000 1.342 70 S CA -0.662 57.530 58.200 -0.014 0.000 1.005 70 S CB 0.561 63.777 63.200 0.027 0.000 0.909 70 S HN 0.597 nan 8.310 nan 0.000 0.555 71 D N 0.935 121.347 120.400 0.020 0.000 2.400 71 D HA 0.125 4.765 4.640 0.000 0.000 0.238 71 D C 0.278 176.602 176.300 0.040 0.000 1.157 71 D CA 0.055 54.071 54.000 0.026 0.000 0.889 71 D CB 0.221 41.042 40.800 0.035 0.000 1.199 71 D HN 0.750 nan 8.370 nan 0.000 0.436 72 E N 0.731 120.954 120.200 0.038 0.000 2.415 72 E HA 0.083 4.433 4.350 0.000 0.000 0.263 72 E C -0.398 176.259 176.600 0.095 0.000 0.995 72 E CA -0.093 56.340 56.400 0.055 0.000 0.915 72 E CB 0.374 30.095 29.700 0.034 0.000 0.951 72 E HN 0.296 nan 8.360 nan 0.000 0.449 73 I N 4.964 125.628 120.570 0.156 0.000 2.315 73 I HA 0.157 4.327 4.170 0.000 0.000 0.291 73 I C -0.644 175.616 176.117 0.239 0.000 1.006 73 I CA -0.796 60.625 61.300 0.203 0.000 1.265 73 I CB 1.499 39.671 38.000 0.286 0.000 1.387 73 I HN 0.254 nan 8.210 nan 0.000 0.475 74 V N 7.609 127.628 119.914 0.174 0.000 2.370 74 V HA 0.390 4.511 4.120 0.000 0.000 0.283 74 V C 0.122 176.312 176.094 0.161 0.000 1.023 74 V CA -0.568 61.828 62.300 0.160 0.000 0.857 74 V CB 1.465 33.346 31.823 0.096 0.000 0.985 74 V HN 0.484 nan 8.190 nan 0.000 0.443 75 L N 3.648 124.994 121.223 0.205 0.000 2.309 75 L HA 0.516 4.856 4.340 0.000 0.000 0.282 75 L C 0.022 176.957 176.870 0.109 0.000 1.036 75 L CA -0.662 54.269 54.840 0.151 0.000 0.806 75 L CB 1.731 43.899 42.059 0.183 0.000 1.220 75 L HN 0.591 nan 8.230 nan 0.000 0.429 76 D N 1.212 121.655 120.400 0.072 0.000 2.361 76 D HA -0.013 4.627 4.640 0.000 0.000 0.239 76 D C 0.310 176.641 176.300 0.052 0.000 1.200 76 D CA -0.161 53.871 54.000 0.054 0.000 0.915 76 D CB 0.481 41.304 40.800 0.039 0.000 1.170 76 D HN 0.431 nan 8.370 nan 0.000 0.444 77 E N 0.725 120.950 120.200 0.042 0.000 2.900 77 E HA -0.110 4.240 4.350 0.000 0.000 0.259 77 E C 0.644 177.260 176.600 0.027 0.000 0.918 77 E CA 0.822 57.242 56.400 0.034 0.000 0.960 77 E CB -0.157 29.559 29.700 0.027 0.000 0.908 77 E HN 0.714 nan 8.360 nan 0.000 0.511 78 G N 3.624 112.438 108.800 0.022 0.000 2.179 78 G HA2 -0.331 3.629 3.960 0.000 0.000 0.257 78 G HA3 -0.331 3.629 3.960 0.000 0.000 0.257 78 G C 0.059 174.959 174.900 0.000 0.000 1.010 78 G CA 0.622 45.729 45.100 0.010 0.000 0.736 78 G HN 0.645 nan 8.290 nan 0.000 0.513 79 E N -0.115 120.085 120.200 0.000 0.000 2.214 79 E HA 0.707 5.057 4.350 0.000 0.000 0.274 79 E C 0.352 176.899 176.600 -0.089 0.000 0.977 79 E CA -0.149 56.236 56.400 -0.025 0.000 0.827 79 E CB 1.244 30.945 29.700 0.002 0.000 1.130 79 E HN 0.606 nan 8.360 nan 0.000 0.394 80 A N 3.050 125.751 122.820 -0.198 0.000 2.325 80 A HA 0.489 4.809 4.320 0.000 0.000 0.333 80 A C -1.384 175.912 177.584 -0.481 0.000 1.155 80 A CA -0.514 51.271 52.037 -0.419 0.000 0.814 80 A CB 0.497 19.018 19.000 -0.798 0.000 1.206 80 A HN 0.616 nan 8.150 nan 0.000 0.482 81 F N 1.951 121.506 119.950 -0.657 0.000 2.388 81 F HA 0.563 5.090 4.527 0.000 0.000 0.358 81 F C -1.090 174.370 175.800 -0.566 0.000 1.122 81 F CA -0.418 57.187 58.000 -0.658 0.000 1.056 81 F CB 0.765 39.129 39.000 -1.059 0.000 1.155 81 F HN 0.538 nan 8.300 nan 0.000 0.461 82 Y N 7.236 127.204 120.300 -0.553 0.000 2.535 82 Y HA 0.299 4.849 4.550 0.000 0.000 0.349 82 Y C -0.280 175.349 175.900 -0.453 0.000 0.992 82 Y CA -0.696 57.143 58.100 -0.434 0.000 1.248 82 Y CB 0.677 38.896 38.460 -0.401 0.000 1.124 82 Y HN 0.435 nan 8.280 nan 0.000 0.520 83 L N 5.901 127.071 121.223 -0.088 0.000 2.342 83 L HA 0.202 4.542 4.340 0.000 0.000 0.285 83 L C -0.112 176.685 176.870 -0.122 0.000 1.095 83 L CA -0.028 54.825 54.840 0.023 0.000 0.843 83 L CB -0.528 41.561 42.059 0.051 0.000 1.201 83 L HN 0.530 nan 8.230 nan 0.000 0.445 84 H N 5.237 124.305 119.070 -0.004 0.000 2.505 84 H HA 0.302 4.858 4.556 0.000 0.000 0.351 84 H C -2.160 173.121 175.328 -0.078 0.000 1.151 84 H CA -1.774 54.252 56.048 -0.037 0.000 1.339 84 H CB 0.843 30.583 29.762 -0.037 0.000 1.483 84 H HN 0.410 nan 8.280 nan 0.000 0.558 85 P HA -0.037 nan 4.420 nan 0.000 0.264 85 P C 0.842 178.100 177.300 -0.069 0.000 1.183 85 P CA 1.271 64.329 63.100 -0.070 0.000 0.763 85 P CB 0.320 32.005 31.700 -0.025 0.000 0.807 86 G N 1.611 110.285 108.800 -0.209 0.000 2.179 86 G HA2 -0.200 3.760 3.960 0.000 0.000 0.260 86 G HA3 -0.200 3.760 3.960 0.000 0.000 0.260 86 G C -0.029 174.901 174.900 0.051 0.000 0.977 86 G CA -0.281 44.791 45.100 -0.046 0.000 0.641 86 G HN 0.543 nan 8.290 nan 0.000 0.533 87 E N 0.350 120.528 120.200 -0.037 0.000 2.256 87 E HA 0.430 4.780 4.350 0.000 0.000 0.243 87 E C 0.168 176.908 176.600 0.233 0.000 0.925 87 E CA -0.797 55.683 56.400 0.134 0.000 0.748 87 E CB 1.376 31.171 29.700 0.158 0.000 1.206 87 E HN 0.369 nan 8.360 nan 0.000 0.428 88 L N 2.309 123.708 121.223 0.293 0.000 2.485 88 L HA 0.323 4.663 4.340 0.000 0.000 0.275 88 L C -0.461 176.705 176.870 0.494 0.000 1.207 88 L CA 0.387 55.440 54.840 0.356 0.000 0.855 88 L CB 0.556 42.704 42.059 0.148 0.000 1.114 88 L HN 0.511 nan 8.230 nan 0.000 0.485 89 A N 5.408 128.534 122.820 0.510 0.000 2.572 89 A HA 0.703 5.023 4.320 0.000 0.000 0.295 89 A C -1.457 176.323 177.584 0.327 0.000 1.072 89 A CA -0.743 51.593 52.037 0.498 0.000 0.691 89 A CB 1.026 20.321 19.000 0.492 0.000 1.291 89 A HN 0.670 nan 8.150 nan 0.000 0.404 90 L N 0.946 122.274 121.223 0.175 0.000 2.334 90 L HA 0.831 5.171 4.340 0.000 0.000 0.275 90 L C 0.583 177.383 176.870 -0.118 0.000 1.036 90 L CA -0.320 54.517 54.840 -0.004 0.000 0.807 90 L CB 1.609 43.645 42.059 -0.039 0.000 1.231 90 L HN 1.005 nan 8.230 nan 0.000 0.438 91 A N 2.274 124.914 122.820 -0.300 0.000 3.065 91 A HA 0.899 5.219 4.320 0.000 0.000 0.293 91 A C -1.405 175.926 177.584 -0.421 0.000 1.213 91 A CA -0.520 51.226 52.037 -0.485 0.000 0.667 91 A CB 1.841 20.558 19.000 -0.472 0.000 1.412 91 A HN 0.408 nan 8.150 nan 0.000 0.601 92 V N -0.125 119.535 119.914 -0.423 0.000 3.147 92 V HA 0.604 4.724 4.120 0.000 0.000 0.299 92 V C -0.316 175.657 176.094 -0.201 0.000 1.302 92 V CA 0.164 62.302 62.300 -0.271 0.000 1.015 92 V CB 2.253 33.950 31.823 -0.210 0.000 1.086 92 V HN 1.624 nan 8.190 nan 0.000 0.437 93 T N 2.958 117.436 114.554 -0.127 0.000 2.918 93 T HA 0.264 4.614 4.350 0.000 0.000 0.302 93 T C 0.997 175.670 174.700 -0.045 0.000 1.045 93 T CA 0.155 62.216 62.100 -0.065 0.000 1.114 93 T CB 1.112 69.959 68.868 -0.035 0.000 0.965 93 T HN 0.780 nan 8.240 nan 0.000 0.540 94 L N 0.897 122.107 121.223 -0.022 0.000 2.012 94 L HA 0.082 4.422 4.340 0.000 0.000 0.210 94 L C 0.816 177.690 176.870 0.006 0.000 1.073 94 L CA 1.741 56.577 54.840 -0.008 0.000 0.748 94 L CB -1.251 40.813 42.059 0.008 0.000 0.891 94 L HN 0.776 nan 8.230 nan 0.000 0.431 95 E N -0.115 120.096 120.200 0.018 0.000 2.354 95 E HA 0.212 4.562 4.350 0.000 0.000 0.269 95 E C -0.060 176.570 176.600 0.050 0.000 1.036 95 E CA 0.117 56.539 56.400 0.036 0.000 0.876 95 E CB 0.758 30.488 29.700 0.050 0.000 1.009 95 E HN 0.175 nan 8.360 nan 0.000 0.416 96 S N 1.643 117.374 115.700 0.051 0.000 2.562 96 S HA 0.434 4.904 4.470 0.000 0.000 0.275 96 S C -0.689 173.973 174.600 0.103 0.000 1.281 96 S CA -0.748 57.495 58.200 0.071 0.000 1.045 96 S CB 0.436 63.652 63.200 0.027 0.000 0.962 96 S HN 0.265 nan 8.310 nan 0.000 0.503 97 V N 4.363 124.385 119.914 0.180 0.000 2.540 97 V HA 0.519 4.639 4.120 0.000 0.000 0.302 97 V C -0.191 176.029 176.094 0.210 0.000 1.035 97 V CA -0.686 61.746 62.300 0.219 0.000 0.873 97 V CB 2.004 34.001 31.823 0.289 0.000 0.992 97 V HN 0.932 nan 8.190 nan 0.000 0.428 98 T N 6.238 120.870 114.554 0.130 0.000 2.812 98 T HA 0.681 5.031 4.350 0.000 0.000 0.282 98 T C -0.564 174.209 174.700 0.121 0.000 0.990 98 T CA -0.336 61.812 62.100 0.080 0.000 0.960 98 T CB 0.979 69.850 68.868 0.005 0.000 0.948 98 T HN 0.359 nan 8.240 nan 0.000 0.438 99 L N 5.340 126.657 121.223 0.156 0.000 2.346 99 L HA 0.566 4.906 4.340 0.000 0.000 0.274 99 L C -2.005 174.938 176.870 0.121 0.000 1.007 99 L CA -2.456 52.478 54.840 0.157 0.000 0.818 99 L CB 2.182 44.354 42.059 0.188 0.000 1.284 99 L HN 0.365 nan 8.230 nan 0.000 0.424 100 P HA 0.116 nan 4.420 nan 0.000 0.279 100 P C 0.009 177.368 177.300 0.098 0.000 1.282 100 P CA -0.406 62.748 63.100 0.089 0.000 0.788 100 P CB 0.988 32.737 31.700 0.082 0.000 1.139 101 A N 0.081 122.945 122.820 0.074 0.000 2.167 101 A HA -0.067 4.253 4.320 0.000 0.000 0.214 101 A C 1.038 178.670 177.584 0.080 0.000 1.151 101 A CA 1.189 53.270 52.037 0.072 0.000 0.735 101 A CB -1.055 17.975 19.000 0.051 0.000 0.802 101 A HN 0.616 nan 8.150 nan 0.000 0.467 102 D N -1.379 119.081 120.400 0.100 0.000 2.463 102 D HA 0.370 5.010 4.640 0.000 0.000 0.224 102 D C -0.253 176.148 176.300 0.169 0.000 1.174 102 D CA -0.198 53.875 54.000 0.121 0.000 0.829 102 D CB 0.016 40.883 40.800 0.113 0.000 0.993 102 D HN 0.203 nan 8.370 nan 0.000 0.497 103 L N 0.047 121.361 121.223 0.152 0.000 2.455 103 L HA 0.561 4.901 4.340 0.000 0.000 0.264 103 L C -1.725 175.176 176.870 0.051 0.000 0.968 103 L CA -1.078 53.849 54.840 0.145 0.000 0.827 103 L CB 2.368 44.571 42.059 0.240 0.000 1.317 103 L HN -0.120 nan 8.230 nan 0.000 0.407 104 V N 3.580 123.478 119.914 -0.027 0.000 2.628 104 V HA 0.959 5.080 4.120 0.000 0.000 0.306 104 V C -0.014 175.837 176.094 -0.406 0.000 1.045 104 V CA 0.171 62.316 62.300 -0.259 0.000 0.905 104 V CB 1.853 33.464 31.823 -0.353 0.000 0.997 104 V HN 0.911 nan 8.190 nan 0.000 0.436 105 G N 4.374 112.776 108.800 -0.664 0.000 2.420 105 G HA2 0.637 4.597 3.960 0.000 0.000 0.331 105 G HA3 0.637 4.597 3.960 0.000 0.000 0.331 105 G C -1.909 172.318 174.900 -1.122 0.000 1.168 105 G CA -0.617 44.045 45.100 -0.729 0.000 0.936 105 G HN 0.731 nan 8.290 nan 0.000 0.479 106 W N 1.458 122.455 121.300 -0.505 0.000 2.683 106 W HA 0.488 5.148 4.660 0.000 0.000 0.329 106 W C -0.543 175.743 176.519 -0.388 0.000 1.037 106 W CA -0.924 56.107 57.345 -0.524 0.000 1.232 106 W CB 2.210 31.405 29.460 -0.441 0.000 1.390 106 W HN 0.425 nan 8.180 nan 0.000 0.465 107 L N 4.830 125.992 121.223 -0.102 0.000 2.290 107 L HA 0.420 4.760 4.340 0.000 0.000 0.284 107 L C -0.283 176.661 176.870 0.123 0.000 1.078 107 L CA 0.446 55.259 54.840 -0.045 0.000 0.815 107 L CB 0.120 42.105 42.059 -0.124 0.000 1.162 107 L HN 0.307 nan 8.230 nan 0.000 0.435 108 D N 3.283 123.733 120.400 0.085 0.000 2.272 108 D HA 0.448 5.088 4.640 0.000 0.000 0.247 108 D C 0.192 176.560 176.300 0.113 0.000 0.990 108 D CA -0.092 53.977 54.000 0.113 0.000 0.931 108 D CB 1.898 42.736 40.800 0.064 0.000 1.195 108 D HN 0.703 nan 8.370 nan 0.000 0.477 109 G N 0.419 109.295 108.800 0.126 0.000 2.873 109 G HA2 0.359 4.319 3.960 0.000 0.000 0.170 109 G HA3 0.359 4.319 3.960 0.000 0.000 0.170 109 G C -0.246 174.695 174.900 0.068 0.000 1.608 109 G CA -0.249 44.914 45.100 0.104 0.000 1.084 109 G HN 0.360 nan 8.290 nan 0.000 0.563 110 R N -1.269 119.263 120.500 0.054 0.000 2.604 110 R HA 0.367 4.707 4.340 0.000 0.000 0.281 110 R C 0.674 176.989 176.300 0.024 0.000 1.020 110 R CA -0.459 55.663 56.100 0.036 0.000 0.899 110 R CB 1.865 32.186 30.300 0.036 0.000 1.205 110 R HN 0.459 nan 8.270 nan 0.000 0.450 111 S N 0.693 116.403 115.700 0.016 0.000 2.387 111 S HA -0.156 4.314 4.470 0.000 0.000 0.230 111 S C 1.360 175.964 174.600 0.007 0.000 1.035 111 S CA 2.052 60.258 58.200 0.009 0.000 1.014 111 S CB 0.054 63.258 63.200 0.005 0.000 0.836 111 S HN 0.632 nan 8.310 nan 0.000 0.466 112 S N 0.788 116.493 115.700 0.008 0.000 2.453 112 S HA 0.151 4.621 4.470 0.000 0.000 0.231 112 S C 1.619 176.219 174.600 0.001 0.000 1.005 112 S CA 0.719 58.921 58.200 0.004 0.000 0.949 112 S CB -0.184 63.019 63.200 0.004 0.000 0.774 112 S HN 0.449 nan 8.310 nan 0.000 0.510 113 L N 0.710 121.936 121.223 0.006 0.000 2.168 113 L HA 0.114 4.454 4.340 0.000 0.000 0.203 113 L C 2.767 179.638 176.870 0.003 0.000 1.078 113 L CA 0.803 55.644 54.840 0.001 0.000 0.780 113 L CB -0.698 41.369 42.059 0.015 0.000 0.939 113 L HN 0.272 nan 8.230 nan 0.000 0.451 114 A N 0.642 123.468 122.820 0.010 0.000 1.917 114 A HA -0.232 4.088 4.320 0.000 0.000 0.219 114 A C 2.265 179.850 177.584 0.001 0.000 1.182 114 A CA 1.656 53.698 52.037 0.007 0.000 0.633 114 A CB -0.549 18.455 19.000 0.006 0.000 0.819 114 A HN 0.350 nan 8.150 nan 0.000 0.448 115 R N -0.973 119.526 120.500 -0.001 0.000 2.339 115 R HA 0.192 4.532 4.340 0.000 0.000 0.199 115 R C 0.498 176.793 176.300 -0.007 0.000 1.018 115 R CA 0.452 56.550 56.100 -0.004 0.000 1.036 115 R CB -0.172 30.126 30.300 -0.003 0.000 0.899 115 R HN 0.496 nan 8.270 nan 0.000 0.473 116 L N -1.317 119.899 121.223 -0.011 0.000 3.016 116 L HA 0.308 4.648 4.340 0.000 0.000 0.267 116 L C 0.864 177.720 176.870 -0.024 0.000 1.182 116 L CA -0.018 54.811 54.840 -0.019 0.000 0.997 116 L CB 1.136 43.179 42.059 -0.026 0.000 1.354 116 L HN 0.314 nan 8.230 nan 0.000 0.569 117 G N 1.248 110.041 108.800 -0.012 0.000 2.143 117 G HA2 -0.291 3.669 3.960 0.000 0.000 0.249 117 G HA3 -0.291 3.669 3.960 0.000 0.000 0.249 117 G C -0.119 174.779 174.900 -0.003 0.000 0.981 117 G CA 0.044 45.141 45.100 -0.004 0.000 0.665 117 G HN 0.163 nan 8.290 nan 0.000 0.528 118 L N 1.764 122.982 121.223 -0.008 0.000 2.325 118 L HA 0.721 5.061 4.340 0.000 0.000 0.284 118 L C 0.692 177.602 176.870 0.067 0.000 1.089 118 L CA -0.321 54.521 54.840 0.004 0.000 0.836 118 L CB 0.315 42.346 42.059 -0.046 0.000 1.184 118 L HN 0.240 nan 8.230 nan 0.000 0.444 119 M N 5.357 125.029 119.600 0.121 0.000 2.180 119 M HA 0.200 4.680 4.480 0.000 0.000 0.358 119 M C 1.004 177.451 176.300 0.246 0.000 1.233 119 M CA -0.352 55.020 55.300 0.121 0.000 1.114 119 M CB 1.468 34.134 32.600 0.109 0.000 1.594 119 M HN 0.590 nan 8.290 nan 0.000 0.467 120 V N 0.019 120.046 119.914 0.188 0.000 3.621 120 V HA 0.239 4.359 4.120 0.000 0.000 0.285 120 V C -0.185 175.974 176.094 0.108 0.000 1.346 120 V CA 0.542 62.984 62.300 0.237 0.000 1.104 120 V CB -1.114 30.863 31.823 0.256 0.000 0.913 120 V HN 1.024 nan 8.190 nan 0.000 0.432 121 H N -2.724 116.360 119.070 0.023 0.000 3.008 121 H HA 0.776 5.332 4.556 0.000 0.000 0.354 121 H C -1.616 173.712 175.328 0.001 0.000 1.252 121 H CA -0.954 55.082 56.048 -0.020 0.000 1.117 121 H CB 1.900 31.648 29.762 -0.023 0.000 1.857 121 H HN -0.137 nan 8.280 nan 0.000 0.547 122 V N 2.832 122.773 119.914 0.044 0.000 2.266 122 V HA 0.180 4.300 4.120 0.000 0.000 0.266 122 V C 0.318 176.458 176.094 0.077 0.000 1.036 122 V CA -0.000 62.288 62.300 -0.019 0.000 0.828 122 V CB 0.109 31.924 31.823 -0.013 0.000 1.081 122 V HN 1.259 nan 8.190 nan 0.000 0.449 123 T N 0.826 115.445 114.554 0.107 0.000 3.538 123 T HA -0.214 4.136 4.350 0.000 0.000 0.385 123 T C 0.078 174.904 174.700 0.209 0.000 0.766 123 T CA 1.000 63.212 62.100 0.186 0.000 1.906 123 T CB -1.307 67.596 68.868 0.059 0.000 1.760 123 T HN 1.843 nan 8.240 nan 0.000 0.678 124 A N 1.333 124.323 122.820 0.284 0.000 2.611 124 A HA 0.698 5.018 4.320 0.000 0.000 0.282 124 A C 0.110 177.685 177.584 -0.015 0.000 1.114 124 A CA -0.211 51.894 52.037 0.113 0.000 0.800 124 A CB 0.526 19.550 19.000 0.039 0.000 1.325 124 A HN 1.205 nan 8.150 nan 0.000 0.411 125 H N 0.045 118.947 119.070 -0.279 0.000 3.052 125 H HA 0.437 4.993 4.556 0.000 0.000 0.257 125 H C 0.369 175.544 175.328 -0.255 0.000 1.193 125 H CA -0.362 55.419 56.048 -0.445 0.000 1.072 125 H CB 0.265 29.490 29.762 -0.895 0.000 1.685 125 H HN 0.473 nan 8.280 nan 0.000 0.630 126 R N 1.793 122.049 120.500 -0.408 0.000 2.308 126 R HA 0.263 4.603 4.340 0.000 0.000 0.305 126 R C -0.900 174.961 176.300 -0.731 0.000 1.053 126 R CA -0.690 54.962 56.100 -0.746 0.000 0.957 126 R CB 0.608 30.569 30.300 -0.565 0.000 1.022 126 R HN 0.240 nan 8.270 nan 0.000 0.461 127 I N 4.332 124.394 120.570 -0.847 0.000 2.354 127 I HA 0.222 4.392 4.170 0.000 0.000 0.286 127 I C 0.044 175.814 176.117 -0.580 0.000 1.007 127 I CA -0.678 60.155 61.300 -0.778 0.000 1.167 127 I CB 1.152 38.742 38.000 -0.684 0.000 1.320 127 I HN 0.552 nan 8.210 nan 0.000 0.458 128 D N 8.026 128.152 120.400 -0.456 0.000 2.344 128 D HA 0.224 4.864 4.640 0.000 0.000 0.244 128 D C -2.196 174.085 176.300 -0.032 0.000 1.134 128 D CA -0.879 52.987 54.000 -0.223 0.000 0.930 128 D CB 1.024 41.755 40.800 -0.114 0.000 1.175 128 D HN 0.244 nan 8.370 nan 0.000 0.437 129 P HA 0.038 nan 4.420 nan 0.000 0.264 129 P C 0.751 178.145 177.300 0.157 0.000 1.193 129 P CA 0.330 63.479 63.100 0.082 0.000 0.763 129 P CB 0.632 32.372 31.700 0.066 0.000 0.810 130 G N 2.268 111.162 108.800 0.158 0.000 2.195 130 G HA2 -0.218 3.742 3.960 0.000 0.000 0.246 130 G HA3 -0.218 3.742 3.960 0.000 0.000 0.246 130 G C 0.031 175.048 174.900 0.195 0.000 0.984 130 G CA -0.292 44.905 45.100 0.162 0.000 0.633 130 G HN 0.631 nan 8.290 nan 0.000 0.525 131 W N 1.656 122.970 121.300 0.024 0.000 2.314 131 W HA 0.488 5.148 4.660 0.000 0.000 0.339 131 W C -0.111 176.407 176.519 -0.001 0.000 1.293 131 W CA 1.085 58.400 57.345 -0.050 0.000 1.288 131 W CB 0.862 30.206 29.460 -0.193 0.000 1.186 131 W HN 0.425 nan 8.180 nan 0.000 0.566 132 S N 4.202 119.247 115.700 -1.091 0.000 2.720 132 S HA 0.688 5.158 4.470 0.000 0.000 0.278 132 S C -0.458 173.565 174.600 -0.961 0.000 1.172 132 S CA 0.331 58.094 58.200 -0.729 0.000 1.019 132 S CB 0.585 63.583 63.200 -0.337 0.000 1.049 132 S HN 1.155 nan 8.310 nan 0.000 0.483 133 G N 2.268 110.756 108.800 -0.521 0.000 2.347 133 G HA2 0.179 4.140 3.960 0.000 0.000 0.321 133 G HA3 0.179 4.140 3.960 0.000 0.000 0.321 133 G C -0.611 174.417 174.900 0.213 0.000 1.412 133 G CA -0.432 44.541 45.100 -0.212 0.000 0.990 133 G HN 0.955 nan 8.290 nan 0.000 0.637 134 C N -0.175 119.219 119.300 0.156 0.000 2.689 134 C HA 0.518 4.978 4.460 0.000 0.000 0.409 134 C C 1.105 176.239 174.990 0.240 0.000 1.293 134 C CA -0.021 59.092 59.018 0.157 0.000 2.136 134 C CB -0.610 27.161 27.740 0.052 0.000 2.719 134 C HN 0.526 nan 8.230 nan 0.000 0.644 135 I N 2.051 122.670 120.570 0.082 0.000 2.336 135 I HA 0.259 4.429 4.170 0.000 0.000 0.292 135 I C -0.079 175.955 176.117 -0.138 0.000 0.991 135 I CA -0.175 61.086 61.300 -0.064 0.000 1.227 135 I CB 0.992 38.889 38.000 -0.171 0.000 1.366 135 I HN 0.340 nan 8.210 nan 0.000 0.466 136 V N 7.582 127.388 119.914 -0.181 0.000 2.530 136 V HA 0.226 4.346 4.120 0.000 0.000 0.282 136 V C 0.238 176.165 176.094 -0.280 0.000 1.048 136 V CA -0.262 61.906 62.300 -0.221 0.000 0.997 136 V CB 1.114 32.811 31.823 -0.211 0.000 0.987 136 V HN 0.445 nan 8.190 nan 0.000 0.477 137 L N 4.691 125.697 121.223 -0.361 0.000 2.295 137 L HA 0.694 5.034 4.340 0.000 0.000 0.285 137 L C 0.351 176.939 176.870 -0.470 0.000 1.035 137 L CA -0.493 54.047 54.840 -0.500 0.000 0.806 137 L CB 1.557 43.094 42.059 -0.870 0.000 1.214 137 L HN 0.682 nan 8.230 nan 0.000 0.426 138 A N 4.532 127.177 122.820 -0.292 0.000 2.341 138 A HA 0.575 4.895 4.320 0.000 0.000 0.326 138 A C -0.726 176.846 177.584 -0.020 0.000 1.402 138 A CA -0.289 51.687 52.037 -0.102 0.000 0.957 138 A CB -0.256 18.741 19.000 -0.006 0.000 1.151 138 A HN 0.577 nan 8.150 nan 0.000 0.533 139 F N 1.556 121.577 119.950 0.117 0.000 2.394 139 F HA 0.443 4.970 4.527 0.000 0.000 0.340 139 F C -0.112 175.812 175.800 0.206 0.000 1.105 139 F CA -0.330 57.746 58.000 0.128 0.000 1.124 139 F CB 1.207 40.272 39.000 0.108 0.000 1.145 139 F HN 0.609 nan 8.300 nan 0.000 0.505 140 Y N 3.690 124.152 120.300 0.269 0.000 2.386 140 Y HA 0.302 4.852 4.550 0.000 0.000 0.334 140 Y C -0.933 175.029 175.900 0.102 0.000 1.002 140 Y CA -1.342 56.847 58.100 0.150 0.000 1.068 140 Y CB 1.144 39.649 38.460 0.075 0.000 1.203 140 Y HN 0.500 nan 8.280 nan 0.000 0.443 141 N N 2.863 121.208 118.700 -0.592 0.000 2.500 141 N HA 0.092 4.833 4.740 0.000 0.000 0.236 141 N C 0.083 175.255 175.510 -0.563 0.000 1.022 141 N CA 0.253 53.059 53.050 -0.407 0.000 0.935 141 N CB 0.997 39.336 38.487 -0.248 0.000 1.147 141 N HN 0.621 nan 8.380 nan 0.000 0.512 142 S N 1.002 116.572 115.700 -0.216 0.000 2.631 142 S HA 0.230 4.700 4.470 0.000 0.000 0.217 142 S C 0.948 175.543 174.600 -0.008 0.000 0.958 142 S CA -0.233 57.969 58.200 0.003 0.000 0.920 142 S CB -0.144 63.169 63.200 0.189 0.000 0.776 142 S HN 0.438 nan 8.310 nan 0.000 0.517 143 G N 0.912 109.680 108.800 -0.052 0.000 2.583 143 G HA2 0.492 4.452 3.960 0.000 0.000 0.280 143 G HA3 0.492 4.452 3.960 0.000 0.000 0.280 143 G C 0.338 175.220 174.900 -0.030 0.000 1.376 143 G CA -0.704 44.377 45.100 -0.031 0.000 1.043 143 G HN 0.134 nan 8.290 nan 0.000 0.538 144 K N -1.220 119.167 120.400 -0.021 0.000 2.354 144 K HA 0.315 4.635 4.320 0.000 0.000 0.194 144 K C 0.132 176.723 176.600 -0.015 0.000 1.038 144 K CA 0.059 56.338 56.287 -0.013 0.000 1.052 144 K CB 0.358 32.853 32.500 -0.008 0.000 0.861 144 K HN 0.173 nan 8.250 nan 0.000 0.535 145 L N 1.823 123.031 121.223 -0.026 0.000 2.362 145 L HA 0.367 4.707 4.340 0.000 0.000 0.271 145 L C -2.508 174.329 176.870 -0.056 0.000 1.002 145 L CA -2.201 52.621 54.840 -0.030 0.000 0.818 145 L CB 1.912 43.954 42.059 -0.029 0.000 1.298 145 L HN -0.195 nan 8.230 nan 0.000 0.420 146 P HA 0.093 nan 4.420 nan 0.000 0.266 146 P C -1.203 176.025 177.300 -0.121 0.000 1.193 146 P CA 0.193 63.184 63.100 -0.181 0.000 0.770 146 P CB 0.367 31.865 31.700 -0.336 0.000 0.836 147 L N 1.555 122.700 121.223 -0.130 0.000 2.356 147 L HA 0.612 4.952 4.340 0.000 0.000 0.277 147 L C 0.156 176.969 176.870 -0.094 0.000 0.996 147 L CA -1.109 53.674 54.840 -0.094 0.000 0.822 147 L CB 1.973 43.963 42.059 -0.116 0.000 1.256 147 L HN 0.299 nan 8.230 nan 0.000 0.413 148 A N 5.525 128.296 122.820 -0.082 0.000 2.310 148 A HA 0.615 4.935 4.320 0.000 0.000 0.300 148 A C -0.337 177.138 177.584 -0.182 0.000 1.269 148 A CA -0.366 51.548 52.037 -0.205 0.000 0.909 148 A CB -0.083 18.814 19.000 -0.171 0.000 1.144 148 A HN 0.653 nan 8.150 nan 0.000 0.540 149 L N 3.417 124.529 121.223 -0.184 0.000 2.264 149 L HA 0.511 4.851 4.340 0.000 0.000 0.289 149 L C 0.396 177.234 176.870 -0.053 0.000 1.044 149 L CA -0.234 54.551 54.840 -0.091 0.000 0.807 149 L CB 0.842 42.871 42.059 -0.050 0.000 1.192 149 L HN 0.692 nan 8.230 nan 0.000 0.425 150 R N 3.449 123.950 120.500 0.001 0.000 2.494 150 R HA 0.439 4.779 4.340 0.000 0.000 0.305 150 R C -2.517 173.847 176.300 0.107 0.000 0.959 150 R CA -1.997 54.120 56.100 0.029 0.000 0.864 150 R CB 1.909 32.203 30.300 -0.010 0.000 1.159 150 R HN 0.295 nan 8.270 nan 0.000 0.446 151 P HA -0.078 nan 4.420 nan 0.000 0.261 151 P C 0.673 178.021 177.300 0.079 0.000 1.173 151 P CA 1.138 64.323 63.100 0.140 0.000 0.760 151 P CB 0.563 32.345 31.700 0.137 0.000 0.783 152 G N 2.109 110.948 108.800 0.065 0.000 2.217 152 G HA2 -0.268 3.692 3.960 0.000 0.000 0.246 152 G HA3 -0.268 3.692 3.960 0.000 0.000 0.246 152 G C 0.257 175.184 174.900 0.044 0.000 0.990 152 G CA 0.259 45.387 45.100 0.047 0.000 0.627 152 G HN 0.689 nan 8.290 nan 0.000 0.522 153 M N 0.940 120.570 119.600 0.050 0.000 2.250 153 M HA 0.574 5.054 4.480 0.000 0.000 0.325 153 M C 0.605 176.934 176.300 0.048 0.000 1.084 153 M CA -0.076 55.249 55.300 0.041 0.000 1.161 153 M CB 0.387 33.008 32.600 0.034 0.000 1.481 153 M HN 0.040 nan 8.290 nan 0.000 0.449 154 L N 2.805 124.052 121.223 0.040 0.000 2.513 154 L HA 0.027 4.367 4.340 0.000 0.000 0.272 154 L C 0.657 177.561 176.870 0.057 0.000 1.187 154 L CA -0.004 54.863 54.840 0.044 0.000 0.895 154 L CB 0.464 42.544 42.059 0.035 0.000 1.147 154 L HN 0.837 nan 8.230 nan 0.000 0.483 155 I N 1.428 122.044 120.570 0.076 0.000 4.403 155 I HA 0.402 4.573 4.170 0.000 0.000 0.331 155 I C 0.663 176.850 176.117 0.116 0.000 1.327 155 I CA 0.368 61.740 61.300 0.120 0.000 1.175 155 I CB 0.714 38.821 38.000 0.178 0.000 1.165 155 I HN 0.671 nan 8.210 nan 0.000 0.413 156 G N 0.155 109.001 108.800 0.076 0.000 2.344 156 G HA2 0.623 4.583 3.960 0.000 0.000 0.282 156 G HA3 0.623 4.583 3.960 0.000 0.000 0.282 156 G C -1.869 173.054 174.900 0.038 0.000 1.281 156 G CA -0.061 45.078 45.100 0.065 0.000 0.877 156 G HN 0.427 nan 8.290 nan 0.000 0.494 157 A N -1.017 121.816 122.820 0.022 0.000 2.556 157 A HA 0.872 5.192 4.320 0.000 0.000 0.294 157 A C -1.287 176.263 177.584 -0.056 0.000 1.091 157 A CA -0.562 51.474 52.037 -0.001 0.000 0.704 157 A CB 1.471 20.475 19.000 0.007 0.000 1.300 157 A HN 1.112 nan 8.150 nan 0.000 0.406 158 L N 1.657 122.815 121.223 -0.108 0.000 2.346 158 L HA 0.666 5.006 4.340 0.000 0.000 0.276 158 L C 0.367 176.986 176.870 -0.418 0.000 1.006 158 L CA -0.549 54.095 54.840 -0.327 0.000 0.817 158 L CB 2.202 44.000 42.059 -0.435 0.000 1.272 158 L HN 0.899 nan 8.230 nan 0.000 0.421 159 S N 1.054 116.454 115.700 -0.499 0.000 2.689 159 S HA 0.825 5.295 4.470 0.000 0.000 0.306 159 S C -0.954 173.216 174.600 -0.718 0.000 1.104 159 S CA -0.700 57.261 58.200 -0.397 0.000 0.973 159 S CB 1.845 64.992 63.200 -0.089 0.000 1.121 159 S HN 0.284 nan 8.310 nan 0.000 0.523 160 F N 0.004 119.931 119.950 -0.038 0.000 2.557 160 F HA 0.525 5.052 4.527 0.000 0.000 0.316 160 F C -0.029 175.716 175.800 -0.093 0.000 1.141 160 F CA -0.560 57.374 58.000 -0.110 0.000 0.922 160 F CB 2.085 40.951 39.000 -0.224 0.000 1.194 160 F HN 0.765 nan 8.300 nan 0.000 0.443 161 E N 4.975 125.247 120.200 0.120 0.000 2.145 161 E HA 0.441 4.792 4.350 0.000 0.000 0.262 161 E C -2.708 173.936 176.600 0.073 0.000 0.883 161 E CA -2.473 53.996 56.400 0.115 0.000 0.748 161 E CB 1.629 31.488 29.700 0.265 0.000 1.140 161 E HN 0.184 nan 8.360 nan 0.000 0.417 162 P HA -0.060 nan 4.420 nan 0.000 0.266 162 P C -0.663 176.704 177.300 0.112 0.000 1.193 162 P CA 0.453 63.614 63.100 0.103 0.000 0.770 162 P CB 0.520 32.294 31.700 0.123 0.000 0.836 163 L N 1.286 122.583 121.223 0.122 0.000 2.400 163 L HA 0.234 4.574 4.340 0.000 0.000 0.264 163 L C 1.823 178.747 176.870 0.089 0.000 1.061 163 L CA -0.283 54.617 54.840 0.099 0.000 0.799 163 L CB 0.719 42.831 42.059 0.089 0.000 1.240 163 L HN 0.396 nan 8.230 nan 0.000 0.461 164 S N -0.916 114.828 115.700 0.074 0.000 2.442 164 S HA 0.082 4.552 4.470 0.000 0.000 0.236 164 S C 0.648 175.283 174.600 0.058 0.000 1.007 164 S CA 0.481 58.718 58.200 0.061 0.000 0.965 164 S CB -0.202 63.029 63.200 0.052 0.000 0.773 164 S HN 0.897 nan 8.310 nan 0.000 0.504 165 G N 0.721 109.557 108.800 0.060 0.000 2.489 165 G HA2 0.525 4.485 3.960 0.000 0.000 0.305 165 G HA3 0.525 4.485 3.960 0.000 0.000 0.305 165 G C -3.516 171.418 174.900 0.056 0.000 1.311 165 G CA -1.084 44.048 45.100 0.054 0.000 0.813 165 G HN 0.072 nan 8.290 nan 0.000 0.480 166 P HA 0.444 nan 4.420 nan 0.000 0.276 166 P C 0.154 177.480 177.300 0.043 0.000 1.235 166 P CA 0.136 63.263 63.100 0.045 0.000 0.772 166 P CB 1.103 32.821 31.700 0.031 0.000 0.871 167 A N 3.683 126.532 122.820 0.049 0.000 2.546 167 A HA 0.084 4.404 4.320 0.000 0.000 0.243 167 A C 1.460 179.066 177.584 0.038 0.000 1.063 167 A CA -0.135 51.930 52.037 0.047 0.000 0.757 167 A CB -0.220 18.814 19.000 0.057 0.000 0.991 167 A HN 0.423 nan 8.150 nan 0.000 0.503 168 V N 3.032 122.966 119.914 0.032 0.000 2.951 168 V HA -0.007 4.113 4.120 0.000 0.000 0.255 168 V C 1.407 177.514 176.094 0.021 0.000 1.088 168 V CA 1.502 63.816 62.300 0.023 0.000 1.109 168 V CB -0.614 31.220 31.823 0.019 0.000 0.724 168 V HN 0.793 nan 8.190 nan 0.000 0.471 169 R N 0.884 121.401 120.500 0.028 0.000 2.983 169 R HA 0.279 4.619 4.340 0.000 0.000 0.300 169 R C -2.559 173.769 176.300 0.046 0.000 1.367 169 R CA -1.301 54.814 56.100 0.025 0.000 1.564 169 R CB 0.767 31.079 30.300 0.020 0.000 1.314 169 R HN 0.352 nan 8.270 nan 0.000 0.622 170 P HA -0.058 nan 4.420 nan 0.000 0.274 170 P C 0.241 177.614 177.300 0.122 0.000 1.237 170 P CA -0.320 62.839 63.100 0.099 0.000 0.793 170 P CB 0.848 32.599 31.700 0.085 0.000 0.977 171 Y N 2.365 122.700 120.300 0.058 0.000 2.139 171 Y HA -0.318 4.232 4.550 0.000 0.000 0.282 171 Y C 2.274 178.199 175.900 0.043 0.000 1.179 171 Y CA 2.687 60.835 58.100 0.080 0.000 1.161 171 Y CB -0.520 38.041 38.460 0.169 0.000 0.970 171 Y HN 0.426 nan 8.280 nan 0.000 0.511 172 N N 0.296 119.074 118.700 0.130 0.000 2.309 172 N HA -0.163 4.577 4.740 0.000 0.000 0.182 172 N C 1.306 176.790 175.510 -0.043 0.000 1.018 172 N CA 1.539 54.604 53.050 0.025 0.000 0.876 172 N CB -0.516 37.986 38.487 0.024 0.000 0.972 172 N HN 0.422 nan 8.380 nan 0.000 0.434 173 R N -0.452 120.025 120.500 -0.039 0.000 2.365 173 R HA 0.250 4.590 4.340 0.000 0.000 0.223 173 R C 0.240 176.496 176.300 -0.074 0.000 0.899 173 R CA -0.380 55.691 56.100 -0.048 0.000 1.059 173 R CB 0.496 30.782 30.300 -0.022 0.000 1.086 173 R HN 0.051 nan 8.270 nan 0.000 0.522 174 R N 2.143 122.573 120.500 -0.117 0.000 2.351 174 R HA -0.037 4.303 4.340 0.000 0.000 0.318 174 R C 1.004 177.210 176.300 -0.157 0.000 1.055 174 R CA 0.076 56.092 56.100 -0.139 0.000 0.968 174 R CB 0.596 30.776 30.300 -0.199 0.000 0.974 174 R HN 0.387 nan 8.270 nan 0.000 0.439 175 E N 2.001 122.137 120.200 -0.107 0.000 2.204 175 E HA -0.207 4.143 4.350 0.000 0.000 0.195 175 E C 0.279 176.811 176.600 -0.113 0.000 0.990 175 E CA 1.367 57.708 56.400 -0.099 0.000 0.821 175 E CB 0.089 29.749 29.700 -0.067 0.000 0.750 175 E HN 0.588 nan 8.360 nan 0.000 0.477 176 D N 1.102 121.432 120.400 -0.118 0.000 2.427 176 D HA 0.184 4.824 4.640 0.000 0.000 0.224 176 D C -0.019 176.186 176.300 -0.159 0.000 1.157 176 D CA -0.304 53.627 54.000 -0.115 0.000 0.828 176 D CB 0.116 40.872 40.800 -0.073 0.000 0.974 176 D HN 0.256 nan 8.370 nan 0.000 0.498 177 A N 0.793 123.455 122.820 -0.264 0.000 2.488 177 A HA 0.149 4.469 4.320 0.000 0.000 0.249 177 A C 1.170 178.590 177.584 -0.273 0.000 1.083 177 A CA -0.241 51.542 52.037 -0.424 0.000 0.768 177 A CB 0.512 18.912 19.000 -1.000 0.000 1.017 177 A HN 0.138 nan 8.150 nan 0.000 0.496 178 K N 1.071 121.346 120.400 -0.208 0.000 2.262 178 K HA 0.034 4.354 4.320 0.000 0.000 0.200 178 K C -0.345 175.973 176.600 -0.470 0.000 1.049 178 K CA 1.258 57.272 56.287 -0.455 0.000 0.979 178 K CB 0.134 32.112 32.500 -0.871 0.000 0.773 178 K HN 0.841 nan 8.250 nan 0.000 0.474 179 Y N 0.674 121.169 120.300 0.325 0.000 2.716 179 Y HA 0.263 4.813 4.550 0.000 0.000 0.260 179 Y C -0.152 175.921 175.900 0.288 0.000 1.141 179 Y CA -0.830 57.480 58.100 0.351 0.000 1.168 179 Y CB 0.472 39.205 38.460 0.454 0.000 1.189 179 Y HN -0.232 nan 8.280 nan 0.000 0.549 180 R N 1.214 121.860 120.500 0.243 0.000 2.694 180 R HA 0.017 4.357 4.340 0.000 0.000 0.268 180 R C 0.644 176.912 176.300 -0.054 0.000 1.061 180 R CA 0.077 56.188 56.100 0.019 0.000 1.133 180 R CB 0.079 30.362 30.300 -0.029 0.000 1.020 180 R HN 0.252 nan 8.270 nan 0.000 0.475 181 N N 1.273 119.878 118.700 -0.157 0.000 2.735 181 N HA -0.216 4.524 4.740 0.000 0.000 0.248 181 N C -0.971 174.505 175.510 -0.058 0.000 1.083 181 N CA 0.780 53.763 53.050 -0.111 0.000 0.703 181 N CB -0.623 37.826 38.487 -0.063 0.000 1.005 181 N HN 0.664 nan 8.380 nan 0.000 0.550 182 Q N 0.622 120.384 119.800 -0.064 0.000 2.286 182 Q HA 0.175 4.515 4.340 0.000 0.000 0.267 182 Q C -0.655 175.367 176.000 0.037 0.000 1.028 182 Q CA 0.330 56.174 55.803 0.069 0.000 0.901 182 Q CB 0.458 29.339 28.738 0.238 0.000 1.183 182 Q HN 0.262 nan 8.270 nan 0.000 0.392 183 Q N 3.083 122.904 119.800 0.035 0.000 2.275 183 Q HA 0.542 4.882 4.340 0.000 0.000 0.266 183 Q C -0.420 175.582 176.000 0.003 0.000 1.002 183 Q CA -0.230 55.579 55.803 0.010 0.000 0.761 183 Q CB 2.056 30.793 28.738 -0.002 0.000 1.255 183 Q HN 1.009 nan 8.270 nan 0.000 0.446 184 G N 1.548 110.337 108.800 -0.019 0.000 2.698 184 G HA2 -0.122 3.838 3.960 0.000 0.000 0.225 184 G HA3 -0.122 3.838 3.960 0.000 0.000 0.225 184 G C -0.417 174.444 174.900 -0.065 0.000 1.345 184 G CA -0.516 44.554 45.100 -0.049 0.000 0.871 184 G HN 0.807 nan 8.290 nan 0.000 0.540 185 A N -0.193 122.571 122.820 -0.093 0.000 3.026 185 A HA 0.548 4.869 4.320 0.000 0.000 0.272 185 A C 0.823 178.371 177.584 -0.059 0.000 1.782 185 A CA 0.515 52.485 52.037 -0.111 0.000 1.451 185 A CB -0.549 18.369 19.000 -0.138 0.000 1.081 185 A HN 1.757 nan 8.150 nan 0.000 0.611 186 V N 2.002 121.898 119.914 -0.030 0.000 2.521 186 V HA 0.307 4.427 4.120 0.000 0.000 0.286 186 V C 1.146 177.255 176.094 0.026 0.000 1.034 186 V CA 0.148 62.465 62.300 0.028 0.000 1.045 186 V CB 0.303 32.190 31.823 0.107 0.000 0.974 186 V HN 0.849 nan 8.190 nan 0.000 0.480 187 A N 4.396 127.241 122.820 0.041 0.000 2.346 187 A HA 0.416 4.736 4.320 0.000 0.000 0.252 187 A C 0.838 178.510 177.584 0.147 0.000 1.089 187 A CA 0.029 52.096 52.037 0.049 0.000 0.797 187 A CB 0.253 19.260 19.000 0.010 0.000 1.047 187 A HN 0.938 nan 8.150 nan 0.000 0.494 188 S N -0.472 115.320 115.700 0.154 0.000 2.593 188 S HA 0.001 4.471 4.470 0.000 0.000 0.300 188 S C 0.769 175.495 174.600 0.209 0.000 1.267 188 S CA 0.264 58.596 58.200 0.220 0.000 1.065 188 S CB -0.197 63.107 63.200 0.174 0.000 0.807 188 S HN 0.551 nan 8.310 nan 0.000 0.499 189 R N 3.822 124.477 120.500 0.258 0.000 2.831 189 R HA 0.247 4.587 4.340 0.000 0.000 0.337 189 R C 1.088 177.413 176.300 0.040 0.000 1.200 189 R CA -0.318 55.826 56.100 0.073 0.000 1.088 189 R CB -0.087 30.151 30.300 -0.102 0.000 1.397 189 R HN 0.635 nan 8.270 nan 0.000 0.581 190 I N 2.275 122.898 120.570 0.088 0.000 2.530 190 I HA -0.263 3.907 4.170 0.000 0.000 0.257 190 I C 1.710 177.845 176.117 0.029 0.000 1.179 190 I CA 1.509 62.849 61.300 0.066 0.000 1.440 190 I CB -0.079 37.968 38.000 0.079 0.000 1.087 190 I HN 0.284 nan 8.210 nan 0.000 0.440 191 D N 0.098 120.509 120.400 0.017 0.000 2.350 191 D HA -0.220 4.420 4.640 0.000 0.000 0.216 191 D C 1.525 177.819 176.300 -0.011 0.000 0.968 191 D CA 0.945 54.946 54.000 0.001 0.000 0.894 191 D CB -0.413 40.385 40.800 -0.004 0.000 0.909 191 D HN 0.397 nan 8.370 nan 0.000 0.520 192 K N 0.141 120.527 120.400 -0.023 0.000 2.361 192 K HA 0.019 4.339 4.320 0.000 0.000 0.196 192 K C 0.386 176.966 176.600 -0.032 0.000 1.039 192 K CA -0.234 56.029 56.287 -0.040 0.000 1.001 192 K CB 0.267 32.720 32.500 -0.078 0.000 0.795 192 K HN 0.101 nan 8.250 nan 0.000 0.495 193 D N 0.000 120.391 120.400 -0.015 0.000 6.856 193 D HA 0.000 4.640 4.640 0.000 0.000 0.175 193 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 193 D CB 0.000 40.808 40.800 0.013 0.000 0.688 193 D HN 0.000 nan 8.370 nan 0.000 0.683