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 2dvy_1_D DATA FIRST_RESID 8 DATA SEQUENCE EASVSFENGK IVVRLPITRP TSKIRVKKIE NGVGIPVSTR KKSFPSDENL DATA SEQUENCE RDYYIEWQIS YARDGKYDYE LSRMVRLAHE HGILTYNDIY ELLKFADDVK DATA SEQUENCE SYLEDKGIRR ESTNEELYGF NIYEDVYPVA KKELPSGEFI GIVLKHKQRA DATA SEQUENCE VGYQSMVYVC IPLTNVEPSL AGRVARRNEV VKYEVPVDLM KELLKAFIIA DATA SEQUENCE SETHKNDIVK FLRS 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.552 176.600 -0.079 0.000 1.382 8 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 8 E CB 0.000 29.764 29.700 0.107 0.000 0.812 9 A N 0.909 123.639 122.820 -0.150 0.000 2.272 9 A HA 0.673 4.993 4.320 -0.000 0.000 0.275 9 A C -0.309 177.234 177.584 -0.068 0.000 1.096 9 A CA -0.344 51.557 52.037 -0.227 0.000 0.822 9 A CB 0.920 19.589 19.000 -0.552 0.000 1.088 9 A HN 0.307 nan 8.150 nan 0.000 0.495 10 S N -0.002 115.659 115.700 -0.066 0.000 2.667 10 S HA 0.450 4.920 4.470 -0.000 0.000 0.304 10 S C -0.734 173.885 174.600 0.032 0.000 1.135 10 S CA -0.412 57.790 58.200 0.004 0.000 1.125 10 S CB 0.855 64.054 63.200 -0.000 0.000 0.996 10 S HN 0.522 nan 8.310 nan 0.000 0.474 11 V N 4.117 124.077 119.914 0.076 0.000 2.407 11 V HA 0.688 4.808 4.120 -0.000 0.000 0.278 11 V C 0.311 176.463 176.094 0.096 0.000 1.037 11 V CA -0.384 61.980 62.300 0.106 0.000 0.900 11 V CB 1.140 33.052 31.823 0.149 0.000 0.983 11 V HN 0.904 nan 8.190 nan 0.000 0.459 12 S N 3.997 119.750 115.700 0.089 0.000 2.697 12 S HA 0.642 5.112 4.470 -0.000 0.000 0.289 12 S C 0.054 174.730 174.600 0.125 0.000 1.149 12 S CA -0.579 57.680 58.200 0.099 0.000 0.850 12 S CB 1.832 65.077 63.200 0.076 0.000 1.151 12 S HN 0.384 nan 8.310 nan 0.000 0.491 13 F N 1.703 121.634 119.950 -0.032 0.000 2.044 13 F HA 0.378 4.905 4.527 -0.000 0.000 0.287 13 F C 0.821 176.614 175.800 -0.011 0.000 1.155 13 F CA 1.989 59.952 58.000 -0.061 0.000 1.152 13 F CB -0.865 38.078 39.000 -0.094 0.000 1.013 13 F HN 1.000 nan 8.300 nan 0.000 0.478 14 E N -0.368 119.747 120.200 -0.141 0.000 8.389 14 E HA -0.271 4.079 4.350 -0.000 0.000 0.467 14 E C -0.424 175.896 176.600 -0.468 0.000 0.984 14 E CA 0.747 57.013 56.400 -0.224 0.000 1.717 14 E CB -0.854 28.744 29.700 -0.169 0.000 0.997 14 E HN 0.659 nan 8.360 nan 0.000 0.263 15 N N 2.363 120.927 118.700 -0.226 0.000 2.095 15 N HA -0.099 4.641 4.740 -0.000 0.000 0.278 15 N C 1.035 176.375 175.510 -0.282 0.000 1.338 15 N CA 0.355 53.294 53.050 -0.186 0.000 1.091 15 N CB -0.319 38.115 38.487 -0.087 0.000 1.500 15 N HN 0.907 nan 8.380 nan 0.000 0.478 16 G N 2.428 110.954 108.800 -0.458 0.000 3.487 16 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.295 16 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.295 16 G C -0.218 174.380 174.900 -0.504 0.000 1.454 16 G CA 0.096 44.983 45.100 -0.356 0.000 1.039 16 G HN 0.586 nan 8.290 nan 0.000 0.624 17 K N 1.196 121.431 120.400 -0.277 0.000 2.591 17 K HA 0.185 4.505 4.320 -0.000 0.000 0.280 17 K C 0.434 176.859 176.600 -0.292 0.000 0.964 17 K CA 0.165 56.328 56.287 -0.208 0.000 1.014 17 K CB 0.782 33.187 32.500 -0.159 0.000 0.877 17 K HN 0.422 nan 8.250 nan 0.000 0.502 18 I N 3.015 123.501 120.570 -0.140 0.000 2.472 18 I HA 0.144 4.314 4.170 -0.000 0.000 0.290 18 I C -0.494 175.588 176.117 -0.058 0.000 1.016 18 I CA -0.302 60.962 61.300 -0.061 0.000 1.348 18 I CB 1.287 39.334 38.000 0.079 0.000 1.417 18 I HN 0.227 nan 8.210 nan 0.000 0.521 19 V N 7.155 127.055 119.914 -0.024 0.000 2.914 19 V HA 0.600 4.720 4.120 -0.000 0.000 0.314 19 V C -0.487 175.651 176.094 0.073 0.000 1.084 19 V CA -0.626 61.673 62.300 -0.001 0.000 0.963 19 V CB 2.277 34.081 31.823 -0.033 0.000 1.025 19 V HN 0.617 nan 8.190 nan 0.000 0.432 20 V N 1.693 121.677 119.914 0.116 0.000 2.808 20 V HA 0.722 4.842 4.120 -0.000 0.000 0.308 20 V C -0.878 175.257 176.094 0.069 0.000 1.099 20 V CA -0.948 61.421 62.300 0.115 0.000 0.920 20 V CB 2.058 34.000 31.823 0.198 0.000 1.014 20 V HN 0.858 nan 8.190 nan 0.000 0.425 21 R N 3.846 124.340 120.500 -0.011 0.000 2.460 21 R HA 0.838 5.178 4.340 -0.000 0.000 0.303 21 R C -1.587 174.633 176.300 -0.133 0.000 0.968 21 R CA -0.669 55.409 56.100 -0.036 0.000 0.889 21 R CB 1.831 32.117 30.300 -0.024 0.000 1.123 21 R HN 0.635 nan 8.270 nan 0.000 0.455 22 L N 4.079 125.219 121.223 -0.137 0.000 2.386 22 L HA 0.408 4.748 4.340 -0.000 0.000 0.271 22 L C -1.875 174.909 176.870 -0.142 0.000 0.993 22 L CA -2.158 52.546 54.840 -0.228 0.000 0.819 22 L CB 1.825 43.705 42.059 -0.298 0.000 1.294 22 L HN 0.320 nan 8.230 nan 0.000 0.414 23 P HA -0.149 nan 4.420 nan 0.000 0.203 23 P C 1.311 178.578 177.300 -0.056 0.000 1.087 23 P CA 2.147 65.193 63.100 -0.091 0.000 0.952 23 P CB 0.119 31.758 31.700 -0.101 0.000 0.758 24 I N -6.526 114.006 120.570 -0.063 0.000 5.508 24 I HA -0.331 3.839 4.170 -0.000 0.000 0.174 24 I C 0.990 177.109 176.117 0.003 0.000 1.811 24 I CA 1.898 63.179 61.300 -0.031 0.000 1.866 24 I CB -2.251 35.751 38.000 0.004 0.000 3.340 24 I HN 0.183 nan 8.210 nan 0.000 0.193 25 T N 1.002 115.551 114.554 -0.008 0.000 3.021 25 T HA 0.251 4.601 4.350 -0.000 0.000 0.245 25 T C 0.925 175.622 174.700 -0.005 0.000 1.028 25 T CA 0.796 62.899 62.100 0.006 0.000 1.139 25 T CB 0.076 68.943 68.868 -0.002 0.000 0.884 25 T HN 0.565 nan 8.240 nan 0.000 0.457 26 R N 2.642 123.129 120.500 -0.022 0.000 2.278 26 R HA 0.332 4.672 4.340 -0.000 0.000 0.322 26 R C -2.436 173.845 176.300 -0.032 0.000 1.058 26 R CA -1.706 54.380 56.100 -0.024 0.000 0.991 26 R CB 1.204 31.488 30.300 -0.026 0.000 1.140 26 R HN 0.323 nan 8.270 nan 0.000 0.518 27 P HA 0.109 nan 4.420 nan 0.000 0.220 27 P C -0.262 177.021 177.300 -0.027 0.000 1.793 27 P CA -0.007 63.070 63.100 -0.038 0.000 0.917 27 P CB 0.730 32.404 31.700 -0.044 0.000 1.755 28 T N -2.626 111.915 114.554 -0.021 0.000 2.955 28 T HA 0.058 4.408 4.350 -0.000 0.000 0.251 28 T C 1.200 175.896 174.700 -0.008 0.000 1.002 28 T CA 0.325 62.417 62.100 -0.013 0.000 0.970 28 T CB 0.294 69.155 68.868 -0.010 0.000 1.091 28 T HN 0.329 nan 8.240 nan 0.000 0.495 29 S N 1.179 116.872 115.700 -0.012 0.000 2.521 29 S HA 0.447 4.916 4.470 -0.000 0.000 0.278 29 S C 1.190 175.789 174.600 -0.001 0.000 1.140 29 S CA -0.766 57.431 58.200 -0.006 0.000 1.028 29 S CB 1.009 64.202 63.200 -0.011 0.000 1.203 29 S HN 0.079 nan 8.310 nan 0.000 0.491 30 K N -0.040 120.364 120.400 0.006 0.000 1.977 30 K HA 0.005 4.325 4.320 -0.000 0.000 0.218 30 K C 0.507 177.132 176.600 0.041 0.000 1.051 30 K CA 1.186 57.488 56.287 0.025 0.000 0.953 30 K CB -0.699 31.872 32.500 0.117 0.000 0.727 30 K HN 0.468 nan 8.250 nan 0.000 0.445 31 I N 2.740 123.307 120.570 -0.004 0.000 2.668 31 I HA -0.027 4.143 4.170 -0.000 0.000 0.285 31 I C 0.224 176.312 176.117 -0.048 0.000 1.168 31 I CA 1.033 62.296 61.300 -0.062 0.000 1.424 31 I CB -0.267 37.629 38.000 -0.173 0.000 1.377 31 I HN 0.294 nan 8.210 nan 0.000 0.560 32 R N 4.544 125.014 120.500 -0.050 0.000 2.781 32 R HA 0.809 5.149 4.340 -0.000 0.000 0.269 32 R C -1.275 174.930 176.300 -0.159 0.000 1.025 32 R CA -0.957 55.093 56.100 -0.083 0.000 0.914 32 R CB 2.429 32.696 30.300 -0.054 0.000 1.236 32 R HN 0.419 nan 8.270 nan 0.000 0.465 33 V N -1.197 118.597 119.914 -0.200 0.000 2.709 33 V HA 0.806 4.926 4.120 -0.000 0.000 0.308 33 V C -0.890 174.988 176.094 -0.359 0.000 1.062 33 V CA -0.862 61.257 62.300 -0.301 0.000 0.901 33 V CB 1.606 33.283 31.823 -0.242 0.000 1.003 33 V HN 0.898 nan 8.190 nan 0.000 0.425 34 K N 2.609 122.689 120.400 -0.533 0.000 2.607 34 K HA 0.631 4.951 4.320 -0.000 0.000 0.287 34 K C -1.696 174.688 176.600 -0.361 0.000 0.996 34 K CA -1.241 54.790 56.287 -0.426 0.000 0.876 34 K CB 2.292 34.615 32.500 -0.295 0.000 1.496 34 K HN 0.824 nan 8.250 nan 0.000 0.415 35 K N 1.414 121.685 120.400 -0.216 0.000 2.221 35 K HA 0.461 4.781 4.320 -0.000 0.000 0.258 35 K C -0.465 176.217 176.600 0.137 0.000 0.944 35 K CA -0.862 55.369 56.287 -0.094 0.000 0.823 35 K CB 1.437 33.532 32.500 -0.674 0.000 1.113 35 K HN 0.497 nan 8.250 nan 0.000 0.431 36 I N 2.121 122.823 120.570 0.219 0.000 2.752 36 I HA -0.087 4.083 4.170 -0.000 0.000 0.289 36 I C 0.341 176.488 176.117 0.051 0.000 1.197 36 I CA 0.627 61.974 61.300 0.079 0.000 1.432 36 I CB 0.183 38.199 38.000 0.027 0.000 1.359 36 I HN 0.750 nan 8.210 nan 0.000 0.571 37 E N 6.477 126.685 120.200 0.013 0.000 2.241 37 E HA 0.188 4.538 4.350 -0.000 0.000 0.263 37 E C -0.030 176.563 176.600 -0.011 0.000 0.882 37 E CA -0.735 55.668 56.400 0.004 0.000 0.769 37 E CB 0.890 30.586 29.700 -0.006 0.000 1.185 37 E HN 0.723 nan 8.360 nan 0.000 0.415 38 N N 3.194 121.892 118.700 -0.003 0.000 2.628 38 N HA -0.280 4.460 4.740 -0.000 0.000 0.247 38 N C 0.473 175.968 175.510 -0.024 0.000 1.157 38 N CA 1.354 54.398 53.050 -0.009 0.000 0.729 38 N CB -1.583 36.897 38.487 -0.012 0.000 1.083 38 N HN 0.882 nan 8.380 nan 0.000 0.554 39 G N -3.604 105.176 108.800 -0.033 0.000 2.288 39 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.205 39 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.205 39 G C 0.193 175.021 174.900 -0.120 0.000 1.071 39 G CA -0.066 44.994 45.100 -0.066 0.000 0.788 39 G HN 0.664 nan 8.290 nan 0.000 0.491 40 V N -1.210 118.637 119.914 -0.112 0.000 5.048 40 V HA 0.890 5.010 4.120 -0.000 0.000 0.133 40 V C 1.294 177.330 176.094 -0.096 0.000 1.124 40 V CA 0.862 63.086 62.300 -0.126 0.000 1.228 40 V CB 0.584 32.358 31.823 -0.081 0.000 1.711 40 V HN 2.151 nan 8.190 nan 0.000 0.586 41 G N 1.439 110.231 108.800 -0.014 0.000 2.897 41 G HA2 0.093 4.053 3.960 -0.000 0.000 0.392 41 G HA3 0.093 4.053 3.960 -0.000 0.000 0.392 41 G C -1.174 173.757 174.900 0.051 0.000 1.263 41 G CA -0.038 45.125 45.100 0.105 0.000 1.185 41 G HN 0.606 nan 8.290 nan 0.000 0.573 42 I N 3.147 123.723 120.570 0.009 0.000 2.428 42 I HA 0.657 4.827 4.170 -0.000 0.000 0.296 42 I C -2.094 173.969 176.117 -0.090 0.000 0.985 42 I CA -2.861 58.413 61.300 -0.043 0.000 1.260 42 I CB 2.183 40.152 38.000 -0.053 0.000 1.389 42 I HN 0.216 nan 8.210 nan 0.000 0.484 43 P HA 0.037 nan 4.420 nan 0.000 0.268 43 P C -1.290 175.921 177.300 -0.148 0.000 1.208 43 P CA -0.027 63.001 63.100 -0.120 0.000 0.777 43 P CB 0.593 32.244 31.700 -0.081 0.000 0.875 44 V N -1.151 118.658 119.914 -0.176 0.000 2.760 44 V HA 0.518 4.638 4.120 -0.000 0.000 0.309 44 V C -0.272 175.751 176.094 -0.118 0.000 1.077 44 V CA -0.789 61.402 62.300 -0.182 0.000 0.910 44 V CB 1.891 33.523 31.823 -0.318 0.000 1.008 44 V HN 0.405 nan 8.190 nan 0.000 0.424 45 S N 3.652 119.318 115.700 -0.057 0.000 2.414 45 S HA 0.265 4.735 4.470 -0.000 0.000 0.290 45 S C 1.593 176.218 174.600 0.042 0.000 1.160 45 S CA 0.393 58.587 58.200 -0.010 0.000 1.069 45 S CB 0.026 63.232 63.200 0.010 0.000 1.012 45 S HN 1.647 nan 8.310 nan 0.000 0.510 46 T N 4.000 118.575 114.554 0.036 0.000 2.176 46 T HA -0.323 4.027 4.350 -0.000 0.000 0.197 46 T C 0.755 175.605 174.700 0.251 0.000 1.683 46 T CA 1.683 63.852 62.100 0.115 0.000 1.094 46 T CB -0.772 68.138 68.868 0.071 0.000 0.846 46 T HN 0.848 nan 8.240 nan 0.000 0.404 47 R N 1.941 122.528 120.500 0.145 0.000 2.369 47 R HA 0.649 4.989 4.340 -0.000 0.000 0.310 47 R C 0.240 176.586 176.300 0.077 0.000 1.141 47 R CA -0.664 55.500 56.100 0.106 0.000 1.116 47 R CB 0.703 31.029 30.300 0.043 0.000 1.135 47 R HN 0.534 nan 8.270 nan 0.000 0.529 48 K N 1.181 121.646 120.400 0.107 0.000 2.826 48 K HA 0.163 4.483 4.320 -0.000 0.000 0.187 48 K C -0.403 176.246 176.600 0.082 0.000 1.662 48 K CA 0.129 56.460 56.287 0.074 0.000 1.307 48 K CB 0.999 33.539 32.500 0.066 0.000 1.792 48 K HN 0.303 nan 8.250 nan 0.000 0.618 49 K N 1.162 121.652 120.400 0.150 0.000 2.464 49 K HA 0.374 4.694 4.320 -0.000 0.000 0.253 49 K C -1.104 175.610 176.600 0.190 0.000 0.933 49 K CA -0.556 55.820 56.287 0.148 0.000 0.801 49 K CB 2.424 35.019 32.500 0.158 0.000 1.271 49 K HN -0.152 nan 8.250 nan 0.000 0.430 50 S N 2.357 118.109 115.700 0.087 0.000 2.509 50 S HA 0.100 4.570 4.470 -0.000 0.000 0.287 50 S C -0.037 174.711 174.600 0.247 0.000 1.248 50 S CA -0.180 58.032 58.200 0.019 0.000 1.089 50 S CB -0.387 62.812 63.200 -0.002 0.000 0.900 50 S HN 0.295 nan 8.310 nan 0.000 0.496 51 F N 4.258 124.258 119.950 0.084 0.000 2.538 51 F HA 0.122 4.649 4.527 -0.000 0.000 0.382 51 F C -1.830 173.967 175.800 -0.005 0.000 1.069 51 F CA -2.300 55.771 58.000 0.117 0.000 1.138 51 F CB -0.391 38.671 39.000 0.105 0.000 1.068 51 F HN 0.285 nan 8.300 nan 0.000 0.556 52 P HA -0.157 nan 4.420 nan 0.000 0.255 52 P C -0.267 177.000 177.300 -0.055 0.000 1.161 52 P CA 0.561 63.668 63.100 0.011 0.000 0.768 52 P CB 0.529 32.214 31.700 -0.026 0.000 0.746 53 S N 4.412 120.103 115.700 -0.016 0.000 2.489 53 S HA 0.192 4.662 4.470 -0.000 0.000 0.277 53 S C -0.593 173.988 174.600 -0.031 0.000 1.230 53 S CA -0.401 57.786 58.200 -0.022 0.000 1.053 53 S CB -0.368 62.827 63.200 -0.008 0.000 0.955 53 S HN 0.493 nan 8.310 nan 0.000 0.488 54 D N 2.248 122.624 120.400 -0.039 0.000 10.582 54 D HA -0.187 4.453 4.640 -0.000 0.000 0.328 54 D C -0.081 176.198 176.300 -0.036 0.000 3.012 54 D CA 1.672 55.653 54.000 -0.032 0.000 2.655 54 D CB -0.396 40.393 40.800 -0.018 0.000 1.141 54 D HN 0.994 nan 8.370 nan 0.000 0.896 55 E N 1.795 121.975 120.200 -0.034 0.000 5.234 55 E HA -0.218 4.132 4.350 -0.000 0.000 0.170 55 E C -0.351 176.226 176.600 -0.040 0.000 1.556 55 E CA 1.376 57.761 56.400 -0.026 0.000 1.185 55 E CB -1.233 28.459 29.700 -0.014 0.000 1.023 55 E HN 0.711 nan 8.360 nan 0.000 0.337 56 N N 0.400 119.072 118.700 -0.046 0.000 3.031 56 N HA -0.229 4.511 4.740 -0.000 0.000 0.232 56 N C 0.354 175.741 175.510 -0.206 0.000 0.958 56 N CA 0.927 53.943 53.050 -0.056 0.000 0.964 56 N CB -1.242 37.238 38.487 -0.011 0.000 1.086 56 N HN 0.366 nan 8.380 nan 0.000 0.558 57 L N 0.591 121.679 121.223 -0.224 0.000 2.298 57 L HA 0.268 4.608 4.340 -0.000 0.000 0.209 57 L C 1.996 178.728 176.870 -0.229 0.000 1.084 57 L CA 1.384 55.994 54.840 -0.384 0.000 0.816 57 L CB -0.067 41.867 42.059 -0.208 0.000 0.967 57 L HN 0.211 nan 8.230 nan 0.000 0.460 58 R N -1.138 119.314 120.500 -0.080 0.000 2.316 58 R HA 0.026 4.366 4.340 -0.000 0.000 0.202 58 R C 0.884 177.227 176.300 0.072 0.000 1.029 58 R CA 1.008 57.110 56.100 0.004 0.000 1.018 58 R CB -1.757 28.540 30.300 -0.004 0.000 0.888 58 R HN 0.277 nan 8.270 nan 0.000 0.471 59 D N -0.178 120.285 120.400 0.105 0.000 2.349 59 D HA 0.015 4.655 4.640 -0.000 0.000 0.224 59 D C -0.319 176.287 176.300 0.511 0.000 1.029 59 D CA 0.429 54.572 54.000 0.238 0.000 0.879 59 D CB 0.042 40.981 40.800 0.233 0.000 0.906 59 D HN 0.350 nan 8.370 nan 0.000 0.528 60 Y N 0.121 120.507 120.300 0.143 0.000 2.361 60 Y HA 0.361 4.911 4.550 -0.000 0.000 0.332 60 Y C 0.007 176.075 175.900 0.280 0.000 1.101 60 Y CA -1.438 56.769 58.100 0.178 0.000 1.137 60 Y CB 1.220 39.665 38.460 -0.026 0.000 1.207 60 Y HN -0.140 nan 8.280 nan 0.000 0.463 61 Y N -0.602 119.763 120.300 0.108 0.000 2.728 61 Y HA 0.714 5.264 4.550 0.000 0.000 0.330 61 Y C -1.733 174.181 175.900 0.023 0.000 1.234 61 Y CA -2.872 55.268 58.100 0.068 0.000 1.070 61 Y CB 0.748 39.267 38.460 0.099 0.000 1.300 61 Y HN 0.383 nan 8.280 nan 0.000 0.467 62 I N 1.769 122.301 120.570 -0.063 0.000 2.354 62 I HA 0.297 4.467 4.170 -0.000 0.000 0.286 62 I C -0.491 175.613 176.117 -0.022 0.000 1.007 62 I CA -0.643 60.579 61.300 -0.131 0.000 1.167 62 I CB 1.624 39.587 38.000 -0.062 0.000 1.320 62 I HN 0.645 nan 8.210 nan 0.000 0.458 63 E N 6.341 126.484 120.200 -0.094 0.000 2.070 63 E HA 0.045 4.395 4.350 -0.000 0.000 0.282 63 E C -1.420 175.302 176.600 0.203 0.000 1.104 63 E CA -0.523 55.948 56.400 0.118 0.000 0.876 63 E CB 0.708 30.460 29.700 0.086 0.000 1.055 63 E HN 0.477 nan 8.360 nan 0.000 0.401 64 W N 6.366 127.669 121.300 0.005 0.000 2.296 64 W HA 0.165 4.825 4.660 -0.000 0.000 0.316 64 W C -0.790 175.627 176.519 -0.169 0.000 1.022 64 W CA -1.172 56.125 57.345 -0.082 0.000 1.324 64 W CB 0.953 30.363 29.460 -0.084 0.000 1.227 64 W HN 0.388 nan 8.180 nan 0.000 0.409 65 Q N 7.262 126.978 119.800 -0.140 0.000 2.489 65 Q HA 0.087 4.427 4.340 -0.000 0.000 0.231 65 Q C -0.288 175.464 176.000 -0.413 0.000 1.273 65 Q CA 0.080 55.487 55.803 -0.659 0.000 0.898 65 Q CB -0.179 28.074 28.738 -0.808 0.000 1.545 65 Q HN 0.767 nan 8.270 nan 0.000 0.538 66 I N 1.873 122.048 120.570 -0.658 0.000 2.662 66 I HA 0.112 4.282 4.170 -0.000 0.000 0.291 66 I C -0.227 175.764 176.117 -0.211 0.000 1.046 66 I CA 0.159 61.038 61.300 -0.702 0.000 1.361 66 I CB 0.977 38.268 38.000 -1.182 0.000 1.429 66 I HN 0.462 nan 8.210 nan 0.000 0.558 67 S N 4.571 120.123 115.700 -0.245 0.000 2.806 67 S HA 0.455 4.925 4.470 -0.000 0.000 0.315 67 S C -0.786 173.602 174.600 -0.354 0.000 1.127 67 S CA -0.367 57.692 58.200 -0.235 0.000 0.918 67 S CB 1.439 64.444 63.200 -0.325 0.000 1.240 67 S HN 0.676 nan 8.310 nan 0.000 0.552 68 Y N -1.763 118.224 120.300 -0.522 0.000 2.830 68 Y HA 0.813 5.363 4.550 0.000 0.000 0.255 68 Y C -0.473 175.131 175.900 -0.493 0.000 1.130 68 Y CA -0.463 57.294 58.100 -0.572 0.000 1.217 68 Y CB -0.170 37.789 38.460 -0.834 0.000 1.296 68 Y HN 0.836 nan 8.280 nan 0.000 0.571 69 A N 1.197 123.648 122.820 -0.616 0.000 2.549 69 A HA 0.788 5.108 4.320 -0.000 0.000 0.291 69 A C -1.738 175.735 177.584 -0.186 0.000 1.034 69 A CA -0.956 50.760 52.037 -0.535 0.000 0.655 69 A CB 1.381 19.691 19.000 -1.151 0.000 1.299 69 A HN 0.320 nan 8.150 nan 0.000 0.427 70 R N 0.804 121.186 120.500 -0.197 0.000 2.659 70 R HA 0.468 4.808 4.340 -0.000 0.000 0.290 70 R C -1.209 174.987 176.300 -0.174 0.000 1.253 70 R CA 0.278 56.263 56.100 -0.192 0.000 1.010 70 R CB 0.514 30.566 30.300 -0.412 0.000 1.236 70 R HN 0.859 nan 8.270 nan 0.000 0.413 71 D N 2.699 123.018 120.400 -0.135 0.000 3.076 71 D HA -0.201 4.439 4.640 -0.000 0.000 0.218 71 D C 0.811 177.080 176.300 -0.051 0.000 1.156 71 D CA 2.077 56.026 54.000 -0.084 0.000 0.921 71 D CB -0.826 39.926 40.800 -0.080 0.000 1.113 71 D HN 0.998 nan 8.370 nan 0.000 0.418 72 G N -1.370 107.390 108.800 -0.066 0.000 2.697 72 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.200 72 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.200 72 G C 0.193 175.150 174.900 0.094 0.000 1.106 72 G CA -0.067 45.049 45.100 0.027 0.000 0.748 72 G HN 0.253 nan 8.290 nan 0.000 0.503 73 K N 0.891 121.319 120.400 0.048 0.000 2.368 73 K HA 0.386 4.706 4.320 -0.000 0.000 0.282 73 K C -0.422 176.239 176.600 0.102 0.000 1.035 73 K CA -0.386 55.975 56.287 0.124 0.000 0.973 73 K CB 0.353 32.892 32.500 0.065 0.000 0.957 73 K HN 0.315 nan 8.250 nan 0.000 0.474 74 Y N 1.635 122.011 120.300 0.125 0.000 2.775 74 Y HA 0.037 4.587 4.550 0.000 0.000 0.349 74 Y C 0.263 176.263 175.900 0.168 0.000 1.094 74 Y CA -0.402 57.789 58.100 0.151 0.000 1.467 74 Y CB 0.133 38.778 38.460 0.307 0.000 1.272 74 Y HN 0.451 nan 8.280 nan 0.000 0.515 75 D N 0.292 120.823 120.400 0.218 0.000 2.456 75 D HA 0.148 4.788 4.640 -0.000 0.000 0.287 75 D C -1.656 174.773 176.300 0.216 0.000 1.186 75 D CA -0.296 53.831 54.000 0.211 0.000 0.916 75 D CB -0.051 40.860 40.800 0.184 0.000 1.029 75 D HN 0.049 nan 8.370 nan 0.000 0.498 76 Y N 1.811 122.109 120.300 -0.004 0.000 2.480 76 Y HA 0.276 4.826 4.550 -0.000 0.000 0.329 76 Y C 0.510 176.411 175.900 0.001 0.000 1.127 76 Y CA -1.129 56.961 58.100 -0.016 0.000 1.037 76 Y CB 0.896 39.305 38.460 -0.084 0.000 1.320 76 Y HN 0.352 nan 8.280 nan 0.000 0.446 77 E N 1.957 122.076 120.200 -0.135 0.000 3.425 77 E HA -0.417 3.933 4.350 -0.000 0.000 0.407 77 E C 1.019 177.596 176.600 -0.037 0.000 1.572 77 E CA 1.910 58.230 56.400 -0.132 0.000 1.556 77 E CB -0.897 28.549 29.700 -0.424 0.000 1.586 77 E HN 0.676 nan 8.360 nan 0.000 0.451 78 L N 1.413 122.563 121.223 -0.122 0.000 2.064 78 L HA -0.255 4.085 4.340 -0.000 0.000 0.216 78 L C 2.410 179.243 176.870 -0.062 0.000 1.077 78 L CA 2.830 57.623 54.840 -0.078 0.000 0.766 78 L CB -0.673 41.322 42.059 -0.107 0.000 0.890 78 L HN 0.411 nan 8.230 nan 0.000 0.435 79 S N -0.763 114.852 115.700 -0.143 0.000 2.343 79 S HA -0.258 4.212 4.470 -0.000 0.000 0.219 79 S C 2.004 176.678 174.600 0.124 0.000 1.033 79 S CA 1.503 59.605 58.200 -0.163 0.000 1.014 79 S CB -0.505 62.579 63.200 -0.194 0.000 0.915 79 S HN 0.510 nan 8.310 nan 0.000 0.435 80 R N 0.906 121.485 120.500 0.131 0.000 2.119 80 R HA -0.156 4.184 4.340 -0.000 0.000 0.246 80 R C 2.311 178.707 176.300 0.160 0.000 1.146 80 R CA 1.731 57.930 56.100 0.166 0.000 0.962 80 R CB -0.372 30.025 30.300 0.162 0.000 0.863 80 R HN 0.404 nan 8.270 nan 0.000 0.442 81 M N -0.514 119.173 119.600 0.145 0.000 2.126 81 M HA -0.190 4.290 4.480 -0.000 0.000 0.259 81 M C 2.388 178.789 176.300 0.168 0.000 1.073 81 M CA 1.958 57.348 55.300 0.151 0.000 1.103 81 M CB -0.678 32.009 32.600 0.144 0.000 1.284 81 M HN 0.172 nan 8.290 nan 0.000 0.420 82 V N 0.335 120.359 119.914 0.184 0.000 2.252 82 V HA -0.333 3.787 4.120 -0.000 0.000 0.249 82 V C 2.482 178.743 176.094 0.279 0.000 1.056 82 V CA 2.303 64.742 62.300 0.232 0.000 1.022 82 V CB -0.539 31.452 31.823 0.280 0.000 0.641 82 V HN 0.470 nan 8.190 nan 0.000 0.445 83 R N -0.643 120.062 120.500 0.341 0.000 2.080 83 R HA -0.071 4.269 4.340 -0.000 0.000 0.236 83 R C 1.847 178.264 176.300 0.194 0.000 1.137 83 R CA 1.828 58.098 56.100 0.283 0.000 0.943 83 R CB -0.394 30.087 30.300 0.302 0.000 0.846 83 R HN 0.543 nan 8.270 nan 0.000 0.431 84 L N 0.437 121.749 121.223 0.147 0.000 2.930 84 L HA 0.033 4.373 4.340 -0.000 0.000 0.250 84 L C 0.554 177.454 176.870 0.051 0.000 1.320 84 L CA 0.031 54.886 54.840 0.024 0.000 1.163 84 L CB 0.187 42.258 42.059 0.021 0.000 1.542 84 L HN 0.383 nan 8.230 nan 0.000 0.428 85 A N -1.909 121.000 122.820 0.149 0.000 1.633 85 A HA -0.034 4.286 4.320 -0.000 0.000 0.212 85 A C 1.867 179.613 177.584 0.271 0.000 1.823 85 A CA -0.099 52.063 52.037 0.208 0.000 1.343 85 A CB -0.371 18.745 19.000 0.193 0.000 1.309 85 A HN 0.487 nan 8.150 nan 0.000 0.404 86 H N 0.181 119.340 119.070 0.149 0.000 2.326 86 H HA -0.060 4.496 4.556 -0.000 0.000 0.301 86 H C 1.945 177.361 175.328 0.147 0.000 1.081 86 H CA 1.507 57.639 56.048 0.140 0.000 1.334 86 H CB 0.060 29.894 29.762 0.121 0.000 1.385 86 H HN 0.586 nan 8.280 nan 0.000 0.504 87 E N -0.099 120.185 120.200 0.139 0.000 2.253 87 E HA -0.236 4.114 4.350 -0.000 0.000 0.202 87 E C 0.276 176.976 176.600 0.167 0.000 1.014 87 E CA 1.503 57.961 56.400 0.098 0.000 0.823 87 E CB 0.064 29.892 29.700 0.213 0.000 0.736 87 E HN 0.621 nan 8.360 nan 0.000 0.478 88 H N -1.859 117.167 119.070 -0.074 0.000 2.505 88 H HA 0.317 4.873 4.556 -0.000 0.000 0.260 88 H C 0.351 175.731 175.328 0.087 0.000 1.168 88 H CA 0.182 56.172 56.048 -0.097 0.000 0.945 88 H CB 0.878 30.399 29.762 -0.402 0.000 1.800 88 H HN 0.234 nan 8.280 nan 0.000 0.586 89 G N 1.045 109.958 108.800 0.189 0.000 2.321 89 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.287 89 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.287 89 G C 0.915 175.943 174.900 0.214 0.000 1.018 89 G CA 1.051 46.270 45.100 0.199 0.000 0.855 89 G HN 0.551 nan 8.290 nan 0.000 0.507 90 I N -1.628 119.087 120.570 0.241 0.000 2.628 90 I HA 0.192 4.362 4.170 -0.000 0.000 0.255 90 I C 1.283 177.488 176.117 0.146 0.000 1.119 90 I CA 0.289 61.702 61.300 0.189 0.000 1.448 90 I CB 0.111 38.233 38.000 0.204 0.000 1.133 90 I HN 0.216 nan 8.210 nan 0.000 0.438 91 L N 2.834 124.162 121.223 0.174 0.000 2.494 91 L HA 0.284 4.624 4.340 -0.000 0.000 0.251 91 L C 0.673 177.604 176.870 0.103 0.000 1.119 91 L CA -0.447 54.459 54.840 0.110 0.000 1.026 91 L CB -0.441 41.677 42.059 0.098 0.000 1.370 91 L HN 0.166 nan 8.230 nan 0.000 0.426 92 T N -0.959 113.654 114.554 0.099 0.000 2.701 92 T HA -0.145 4.205 4.350 -0.000 0.000 0.354 92 T C 1.321 176.017 174.700 -0.006 0.000 1.085 92 T CA 1.006 63.164 62.100 0.098 0.000 1.094 92 T CB -0.025 68.824 68.868 -0.033 0.000 1.010 92 T HN 0.552 nan 8.240 nan 0.000 0.548 93 Y N 1.713 122.038 120.300 0.042 0.000 2.163 93 Y HA -0.066 4.484 4.550 -0.000 0.000 0.288 93 Y C 2.173 178.085 175.900 0.020 0.000 1.136 93 Y CA 1.126 59.215 58.100 -0.018 0.000 1.147 93 Y CB -1.428 37.073 38.460 0.069 0.000 0.987 93 Y HN 0.711 nan 8.280 nan 0.000 0.509 94 N N 0.117 118.506 118.700 -0.517 0.000 2.585 94 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 94 N C 0.339 175.811 175.510 -0.063 0.000 1.102 94 N CA 1.579 54.507 53.050 -0.203 0.000 0.920 94 N CB -0.550 37.738 38.487 -0.331 0.000 0.963 94 N HN 0.571 nan 8.380 nan 0.000 0.447 95 D N -0.178 120.173 120.400 -0.082 0.000 2.262 95 D HA 0.112 4.752 4.640 -0.000 0.000 0.212 95 D C 1.660 177.957 176.300 -0.004 0.000 0.964 95 D CA 0.287 54.263 54.000 -0.039 0.000 0.875 95 D CB 0.194 40.965 40.800 -0.049 0.000 0.996 95 D HN 0.294 nan 8.370 nan 0.000 0.497 96 I N -0.330 120.237 120.570 -0.006 0.000 2.333 96 I HA -0.218 3.952 4.170 -0.000 0.000 0.246 96 I C 1.927 178.089 176.117 0.074 0.000 1.106 96 I CA 0.993 62.295 61.300 0.004 0.000 1.411 96 I CB 0.068 38.008 38.000 -0.101 0.000 1.082 96 I HN 0.017 nan 8.210 nan 0.000 0.420 97 Y N 2.599 122.903 120.300 0.006 0.000 2.145 97 Y HA -0.301 4.249 4.550 -0.000 0.000 0.286 97 Y C 2.347 178.275 175.900 0.046 0.000 1.145 97 Y CA 2.188 60.311 58.100 0.040 0.000 1.148 97 Y CB -0.430 38.078 38.460 0.079 0.000 0.981 97 Y HN 0.435 nan 8.280 nan 0.000 0.507 98 E N -0.278 119.985 120.200 0.105 0.000 2.533 98 E HA -0.137 4.213 4.350 -0.000 0.000 0.203 98 E C 1.455 178.055 176.600 0.000 0.000 1.101 98 E CA 0.743 57.160 56.400 0.028 0.000 0.894 98 E CB -0.529 29.214 29.700 0.072 0.000 0.843 98 E HN 0.560 nan 8.360 nan 0.000 0.552 99 L N 0.116 121.335 121.223 -0.008 0.000 2.463 99 L HA 0.102 4.442 4.340 -0.000 0.000 0.219 99 L C 2.105 179.025 176.870 0.082 0.000 1.088 99 L CA 0.052 54.935 54.840 0.070 0.000 0.849 99 L CB 0.030 42.129 42.059 0.067 0.000 1.012 99 L HN 0.274 nan 8.230 nan 0.000 0.468 100 L N -0.240 120.937 121.223 -0.076 0.000 2.465 100 L HA -0.138 4.202 4.340 -0.000 0.000 0.224 100 L C 2.252 179.062 176.870 -0.099 0.000 1.145 100 L CA 0.860 55.635 54.840 -0.109 0.000 0.834 100 L CB -0.251 41.662 42.059 -0.243 0.000 0.944 100 L HN 0.283 nan 8.230 nan 0.000 0.451 101 K N -0.055 120.296 120.400 -0.082 0.000 1.980 101 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 101 K C 2.017 178.640 176.600 0.038 0.000 1.043 101 K CA 1.342 57.610 56.287 -0.032 0.000 0.938 101 K CB -0.401 32.099 32.500 -0.001 0.000 0.724 101 K HN 0.011 nan 8.250 nan 0.000 0.438 102 F N 2.299 122.222 119.950 -0.046 0.000 2.043 102 F HA -0.330 4.197 4.527 -0.000 0.000 0.297 102 F C 2.202 177.995 175.800 -0.011 0.000 1.118 102 F CA 1.693 59.680 58.000 -0.022 0.000 1.202 102 F CB -0.795 38.198 39.000 -0.012 0.000 0.965 102 F HN 0.087 nan 8.300 nan 0.000 0.482 103 A N 0.176 122.988 122.820 -0.014 0.000 1.859 103 A HA -0.368 3.952 4.320 -0.000 0.000 0.218 103 A C 2.228 179.723 177.584 -0.148 0.000 1.242 103 A CA 2.347 54.319 52.037 -0.108 0.000 0.661 103 A CB -1.657 17.363 19.000 0.034 0.000 0.842 103 A HN 0.609 nan 8.150 nan 0.000 0.455 104 D N -0.619 119.732 120.400 -0.083 0.000 2.309 104 D HA -0.145 4.495 4.640 -0.000 0.000 0.212 104 D C 0.534 176.774 176.300 -0.100 0.000 0.968 104 D CA 1.285 55.243 54.000 -0.069 0.000 0.882 104 D CB -0.275 40.495 40.800 -0.050 0.000 0.918 104 D HN 0.475 nan 8.370 nan 0.000 0.503 105 D N -0.169 120.149 120.400 -0.136 0.000 2.538 105 D HA 0.076 4.716 4.640 -0.000 0.000 0.234 105 D C -0.973 175.190 176.300 -0.229 0.000 1.191 105 D CA -0.132 53.787 54.000 -0.135 0.000 0.828 105 D CB 0.176 40.934 40.800 -0.070 0.000 0.981 105 D HN -0.182 nan 8.370 nan 0.000 0.490 106 V N 1.373 121.119 119.914 -0.281 0.000 2.577 106 V HA 0.318 4.438 4.120 -0.000 0.000 0.303 106 V C 0.354 176.213 176.094 -0.392 0.000 1.042 106 V CA -0.685 61.389 62.300 -0.377 0.000 0.872 106 V CB 1.996 33.519 31.823 -0.500 0.000 0.998 106 V HN -0.002 nan 8.190 nan 0.000 0.423 107 K N 1.621 121.769 120.400 -0.419 0.000 2.477 107 K HA 0.222 4.542 4.320 -0.000 0.000 0.208 107 K C 0.370 176.657 176.600 -0.522 0.000 1.117 107 K CA 0.176 56.216 56.287 -0.411 0.000 1.039 107 K CB 1.402 33.781 32.500 -0.201 0.000 0.937 107 K HN 0.679 nan 8.250 nan 0.000 0.570 108 S N 0.771 116.137 115.700 -0.556 0.000 2.718 108 S HA 0.512 4.982 4.470 -0.000 0.000 0.294 108 S C -0.597 173.779 174.600 -0.373 0.000 1.157 108 S CA -0.822 57.151 58.200 -0.379 0.000 1.121 108 S CB 0.092 63.182 63.200 -0.184 0.000 1.015 108 S HN -0.005 nan 8.310 nan 0.000 0.479 109 Y N 1.605 121.897 120.300 -0.013 0.000 2.316 109 Y HA 0.417 4.967 4.550 -0.000 0.000 0.324 109 Y C 1.506 177.407 175.900 0.002 0.000 1.267 109 Y CA -1.432 56.668 58.100 0.001 0.000 1.311 109 Y CB 0.481 38.951 38.460 0.017 0.000 1.267 109 Y HN 0.572 nan 8.280 nan 0.000 0.516 110 L N 0.949 122.279 121.223 0.177 0.000 2.046 110 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 110 L C 2.163 179.057 176.870 0.041 0.000 1.077 110 L CA 1.878 56.763 54.840 0.076 0.000 0.747 110 L CB -0.555 41.538 42.059 0.057 0.000 0.896 110 L HN 0.842 nan 8.230 nan 0.000 0.432 111 E N -0.587 119.658 120.200 0.075 0.000 2.187 111 E HA -0.297 4.053 4.350 -0.000 0.000 0.199 111 E C 1.664 178.282 176.600 0.030 0.000 1.004 111 E CA 1.555 57.967 56.400 0.019 0.000 0.813 111 E CB -0.110 29.639 29.700 0.082 0.000 0.736 111 E HN 0.621 nan 8.360 nan 0.000 0.468 112 D N 0.572 121.034 120.400 0.104 0.000 2.106 112 D HA -0.198 4.442 4.640 -0.000 0.000 0.191 112 D C 1.816 178.141 176.300 0.042 0.000 0.997 112 D CA 1.169 55.230 54.000 0.100 0.000 0.834 112 D CB -0.179 40.679 40.800 0.096 0.000 0.956 112 D HN 0.237 nan 8.370 nan 0.000 0.448 113 K N 0.584 120.981 120.400 -0.005 0.000 2.127 113 K HA -0.090 4.230 4.320 -0.000 0.000 0.208 113 K C 1.426 177.982 176.600 -0.074 0.000 1.047 113 K CA 0.962 57.228 56.287 -0.035 0.000 0.927 113 K CB -0.359 32.110 32.500 -0.051 0.000 0.716 113 K HN 0.274 nan 8.250 nan 0.000 0.450 114 G N 1.043 109.726 108.800 -0.194 0.000 2.752 114 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.234 114 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.234 114 G C -0.430 174.270 174.900 -0.333 0.000 1.367 114 G CA -0.383 44.499 45.100 -0.364 0.000 0.879 114 G HN 0.212 nan 8.290 nan 0.000 0.563 115 I N 0.921 121.351 120.570 -0.235 0.000 2.433 115 I HA 0.631 4.801 4.170 -0.000 0.000 0.292 115 I C 0.561 176.615 176.117 -0.104 0.000 1.001 115 I CA -0.772 60.348 61.300 -0.300 0.000 1.119 115 I CB 1.997 39.700 38.000 -0.496 0.000 1.289 115 I HN 0.797 nan 8.210 nan 0.000 0.438 116 R N 4.662 125.064 120.500 -0.163 0.000 2.686 116 R HA 0.604 4.944 4.340 -0.000 0.000 0.283 116 R C -0.811 175.456 176.300 -0.056 0.000 0.978 116 R CA -1.003 55.063 56.100 -0.057 0.000 0.897 116 R CB 1.946 32.230 30.300 -0.026 0.000 1.192 116 R HN 0.553 nan 8.270 nan 0.000 0.457 117 R N 2.635 123.137 120.500 0.003 0.000 2.755 117 R HA 0.109 4.449 4.340 -0.000 0.000 0.268 117 R C -0.755 175.614 176.300 0.115 0.000 1.295 117 R CA -0.405 55.723 56.100 0.047 0.000 1.379 117 R CB 0.642 30.960 30.300 0.030 0.000 1.170 117 R HN 0.617 nan 8.270 nan 0.000 0.584 118 E N 1.541 121.797 120.200 0.094 0.000 2.344 118 E HA -0.012 4.338 4.350 -0.000 0.000 0.270 118 E C -0.182 176.502 176.600 0.141 0.000 1.021 118 E CA 0.028 56.484 56.400 0.093 0.000 0.887 118 E CB 1.601 31.327 29.700 0.044 0.000 0.997 118 E HN 0.408 nan 8.360 nan 0.000 0.429 119 S N 2.121 117.893 115.700 0.120 0.000 2.624 119 S HA 0.351 4.821 4.470 -0.000 0.000 0.263 119 S C -0.187 174.333 174.600 -0.133 0.000 1.287 119 S CA -0.290 57.859 58.200 -0.086 0.000 0.990 119 S CB 0.720 63.822 63.200 -0.164 0.000 0.950 119 S HN 0.583 nan 8.310 nan 0.000 0.561 120 T N 0.424 114.832 114.554 -0.243 0.000 3.011 120 T HA 0.364 4.714 4.350 -0.000 0.000 0.303 120 T C 0.379 174.974 174.700 -0.175 0.000 0.997 120 T CA -0.794 61.221 62.100 -0.142 0.000 1.007 120 T CB 0.457 69.270 68.868 -0.092 0.000 1.017 120 T HN 0.711 nan 8.240 nan 0.000 0.443 121 N N 1.748 120.376 118.700 -0.120 0.000 2.661 121 N HA -0.119 4.621 4.740 -0.000 0.000 0.196 121 N C 0.672 176.124 175.510 -0.096 0.000 1.129 121 N CA 0.345 53.332 53.050 -0.106 0.000 0.938 121 N CB 0.129 38.576 38.487 -0.067 0.000 0.966 121 N HN 0.652 nan 8.380 nan 0.000 0.450 122 E N 0.953 121.094 120.200 -0.097 0.000 2.422 122 E HA 0.005 4.355 4.350 -0.000 0.000 0.260 122 E C -0.624 175.940 176.600 -0.060 0.000 1.108 122 E CA 0.731 57.090 56.400 -0.068 0.000 0.943 122 E CB 0.632 30.302 29.700 -0.050 0.000 0.961 122 E HN 0.220 nan 8.360 nan 0.000 0.443 123 E N 2.380 122.563 120.200 -0.028 0.000 2.294 123 E HA 0.160 4.510 4.350 -0.000 0.000 0.272 123 E C -1.382 175.242 176.600 0.041 0.000 0.896 123 E CA -0.713 55.694 56.400 0.013 0.000 0.802 123 E CB 1.307 31.006 29.700 -0.002 0.000 1.267 123 E HN 0.153 nan 8.360 nan 0.000 0.406 124 L N 4.757 126.063 121.223 0.139 0.000 2.261 124 L HA 0.239 4.579 4.340 -0.000 0.000 0.289 124 L C -0.618 176.480 176.870 0.380 0.000 1.059 124 L CA 0.031 54.997 54.840 0.211 0.000 0.816 124 L CB -0.530 41.660 42.059 0.217 0.000 1.191 124 L HN 0.553 nan 8.230 nan 0.000 0.431 125 Y N 5.323 125.700 120.300 0.128 0.000 2.953 125 Y HA -0.179 4.371 4.550 0.000 0.000 0.216 125 Y C 1.657 177.713 175.900 0.260 0.000 1.125 125 Y CA 1.016 59.209 58.100 0.154 0.000 0.882 125 Y CB -1.443 37.089 38.460 0.120 0.000 1.148 125 Y HN 0.931 nan 8.280 nan 0.000 0.479 126 G N -1.599 107.364 108.800 0.272 0.000 2.194 126 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.236 126 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.236 126 G C -0.085 174.851 174.900 0.061 0.000 0.987 126 G CA -0.132 45.054 45.100 0.143 0.000 0.635 126 G HN 0.414 nan 8.290 nan 0.000 0.520 127 F N 1.917 121.923 119.950 0.092 0.000 2.411 127 F HA 0.409 4.936 4.527 -0.000 0.000 0.352 127 F C 0.797 176.650 175.800 0.088 0.000 1.123 127 F CA -0.858 57.199 58.000 0.096 0.000 1.044 127 F CB 1.099 40.164 39.000 0.108 0.000 1.135 127 F HN -0.032 nan 8.300 nan 0.000 0.461 128 N N 4.825 123.662 118.700 0.229 0.000 2.427 128 N HA 0.168 4.908 4.740 -0.000 0.000 0.269 128 N C -0.578 175.054 175.510 0.204 0.000 1.235 128 N CA -0.109 53.032 53.050 0.150 0.000 0.934 128 N CB 0.642 39.239 38.487 0.183 0.000 1.121 128 N HN 0.414 nan 8.380 nan 0.000 0.480 129 I N 3.182 123.768 120.570 0.027 0.000 2.428 129 I HA 0.224 4.394 4.170 -0.000 0.000 0.289 129 I C -0.208 175.804 176.117 -0.175 0.000 1.019 129 I CA -0.304 61.039 61.300 0.071 0.000 1.351 129 I CB 0.465 38.500 38.000 0.058 0.000 1.412 129 I HN 0.457 nan 8.210 nan 0.000 0.513 130 Y N 3.276 123.608 120.300 0.054 0.000 2.944 130 Y HA 0.586 5.136 4.550 -0.000 0.000 0.312 130 Y C -0.462 175.462 175.900 0.039 0.000 1.417 130 Y CA -0.898 57.226 58.100 0.041 0.000 1.105 130 Y CB 1.408 39.893 38.460 0.042 0.000 1.364 130 Y HN 0.385 nan 8.280 nan 0.000 0.540 131 E N 0.487 120.823 120.200 0.227 0.000 2.347 131 E HA 0.201 4.551 4.350 -0.000 0.000 0.285 131 E C -2.164 174.501 176.600 0.108 0.000 0.925 131 E CA -0.791 55.691 56.400 0.136 0.000 0.779 131 E CB 2.131 31.881 29.700 0.083 0.000 1.233 131 E HN 0.449 nan 8.360 nan 0.000 0.414 132 D N 1.897 122.356 120.400 0.098 0.000 2.177 132 D HA 0.324 4.964 4.640 -0.000 0.000 0.247 132 D C -0.742 175.555 176.300 -0.004 0.000 1.063 132 D CA -0.291 53.719 54.000 0.016 0.000 0.867 132 D CB 2.417 43.249 40.800 0.053 0.000 1.168 132 D HN 0.008 nan 8.370 nan 0.000 0.445 133 V N 3.520 123.345 119.914 -0.148 0.000 2.444 133 V HA 0.249 4.369 4.120 -0.000 0.000 0.294 133 V C -0.934 175.014 176.094 -0.244 0.000 1.022 133 V CA -0.705 61.545 62.300 -0.083 0.000 0.850 133 V CB 0.889 32.687 31.823 -0.042 0.000 0.992 133 V HN 0.405 nan 8.190 nan 0.000 0.426 134 Y N 6.018 126.276 120.300 -0.069 0.000 2.360 134 Y HA 0.590 5.140 4.550 -0.000 0.000 0.337 134 Y C -1.779 174.060 175.900 -0.102 0.000 1.039 134 Y CA -2.258 55.777 58.100 -0.108 0.000 1.109 134 Y CB 1.762 40.152 38.460 -0.117 0.000 1.201 134 Y HN 0.455 nan 8.280 nan 0.000 0.458 135 P HA 0.369 nan 4.420 nan 0.000 0.290 135 P C -1.275 176.011 177.300 -0.024 0.000 1.276 135 P CA -0.438 62.648 63.100 -0.022 0.000 0.808 135 P CB 1.945 33.610 31.700 -0.059 0.000 0.966 136 V N -0.746 119.146 119.914 -0.038 0.000 2.841 136 V HA 0.898 5.018 4.120 -0.000 0.000 0.310 136 V C -0.885 175.176 176.094 -0.054 0.000 1.090 136 V CA -1.159 61.105 62.300 -0.061 0.000 0.930 136 V CB 1.736 33.502 31.823 -0.096 0.000 1.014 136 V HN 0.690 nan 8.190 nan 0.000 0.425 137 A N 4.870 127.660 122.820 -0.051 0.000 2.586 137 A HA 0.693 5.013 4.320 -0.000 0.000 0.320 137 A C -0.011 177.549 177.584 -0.040 0.000 1.281 137 A CA -0.665 51.352 52.037 -0.033 0.000 0.775 137 A CB 0.376 19.371 19.000 -0.008 0.000 1.122 137 A HN 1.119 nan 8.150 nan 0.000 0.470 138 K N 1.058 121.429 120.400 -0.049 0.000 2.646 138 K HA 0.783 5.103 4.320 -0.000 0.000 0.270 138 K C -0.345 176.260 176.600 0.008 0.000 1.026 138 K CA -0.812 55.453 56.287 -0.037 0.000 1.043 138 K CB 0.985 33.434 32.500 -0.085 0.000 1.383 138 K HN 0.327 nan 8.250 nan 0.000 0.513 139 K N 0.323 120.758 120.400 0.059 0.000 2.584 139 K HA 0.047 4.367 4.320 -0.000 0.000 0.260 139 K C -1.799 174.889 176.600 0.146 0.000 0.949 139 K CA -0.312 56.020 56.287 0.074 0.000 0.888 139 K CB 1.955 34.471 32.500 0.026 0.000 1.330 139 K HN 0.784 nan 8.250 nan 0.000 0.432 140 E N 3.234 123.522 120.200 0.146 0.000 2.280 140 E HA 0.476 4.826 4.350 -0.000 0.000 0.261 140 E C -1.053 175.516 176.600 -0.052 0.000 1.088 140 E CA -0.678 55.755 56.400 0.055 0.000 0.915 140 E CB 0.845 30.549 29.700 0.006 0.000 1.141 140 E HN 0.381 nan 8.360 nan 0.000 0.433 141 L N 1.816 122.953 121.223 -0.145 0.000 2.283 141 L HA 0.367 4.707 4.340 -0.000 0.000 0.259 141 L C -2.039 174.760 176.870 -0.119 0.000 1.027 141 L CA -1.695 53.086 54.840 -0.099 0.000 0.828 141 L CB 1.593 43.610 42.059 -0.069 0.000 1.380 141 L HN 0.484 nan 8.230 nan 0.000 0.425 142 P HA 0.039 nan 4.420 nan 0.000 0.221 142 P C 0.880 178.140 177.300 -0.067 0.000 1.155 142 P CA 0.639 63.697 63.100 -0.069 0.000 0.812 142 P CB 0.327 32.001 31.700 -0.045 0.000 0.801 143 S N -0.728 114.941 115.700 -0.052 0.000 2.641 143 S HA 0.141 4.611 4.470 -0.000 0.000 0.239 143 S C 1.766 176.342 174.600 -0.039 0.000 0.972 143 S CA 1.066 59.250 58.200 -0.025 0.000 0.954 143 S CB -1.257 61.948 63.200 0.008 0.000 0.767 143 S HN 0.383 nan 8.310 nan 0.000 0.539 144 G N 1.624 110.358 108.800 -0.110 0.000 2.253 144 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.251 144 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.251 144 G C -0.139 174.598 174.900 -0.270 0.000 0.998 144 G CA 0.129 45.127 45.100 -0.170 0.000 0.621 144 G HN 0.617 nan 8.290 nan 0.000 0.524 145 E N 0.659 120.749 120.200 -0.183 0.000 2.266 145 E HA 0.662 5.012 4.350 -0.000 0.000 0.277 145 E C -0.563 175.902 176.600 -0.224 0.000 1.018 145 E CA -0.686 55.620 56.400 -0.157 0.000 0.840 145 E CB 1.321 31.026 29.700 0.009 0.000 1.082 145 E HN 0.148 nan 8.360 nan 0.000 0.395 146 F N 0.704 120.640 119.950 -0.022 0.000 2.410 146 F HA 0.521 5.048 4.527 -0.000 0.000 0.324 146 F C 0.474 176.258 175.800 -0.026 0.000 1.093 146 F CA -1.018 56.956 58.000 -0.042 0.000 1.028 146 F CB 1.025 39.977 39.000 -0.080 0.000 1.309 146 F HN 0.307 nan 8.300 nan 0.000 0.499 147 I N 1.070 121.760 120.570 0.200 0.000 2.586 147 I HA 0.334 4.504 4.170 -0.000 0.000 0.281 147 I C -0.303 175.823 176.117 0.016 0.000 1.145 147 I CA -0.353 60.987 61.300 0.067 0.000 1.073 147 I CB 1.352 39.359 38.000 0.013 0.000 1.238 147 I HN 0.642 nan 8.210 nan 0.000 0.461 148 G N 6.513 115.305 108.800 -0.014 0.000 2.471 148 G HA2 0.884 4.844 3.960 -0.000 0.000 0.332 148 G HA3 0.884 4.844 3.960 -0.000 0.000 0.332 148 G C -0.799 174.050 174.900 -0.084 0.000 1.176 148 G CA -0.526 44.525 45.100 -0.081 0.000 0.949 148 G HN 0.450 nan 8.290 nan 0.000 0.488 149 I N 1.006 121.517 120.570 -0.097 0.000 2.529 149 I HA 0.293 4.463 4.170 -0.000 0.000 0.284 149 I C -0.180 175.893 176.117 -0.073 0.000 1.088 149 I CA -0.941 60.314 61.300 -0.075 0.000 1.062 149 I CB 1.855 39.815 38.000 -0.066 0.000 1.218 149 I HN 0.403 nan 8.210 nan 0.000 0.442 150 V N 3.732 123.610 119.914 -0.060 0.000 2.994 150 V HA 0.718 4.838 4.120 -0.000 0.000 0.318 150 V C -0.910 175.181 176.094 -0.005 0.000 1.085 150 V CA -0.884 61.376 62.300 -0.068 0.000 0.998 150 V CB 2.462 34.197 31.823 -0.146 0.000 1.063 150 V HN 0.543 nan 8.190 nan 0.000 0.447 151 L N 1.746 122.965 121.223 -0.006 0.000 2.362 151 L HA 0.772 5.112 4.340 -0.000 0.000 0.271 151 L C -0.176 176.728 176.870 0.056 0.000 1.002 151 L CA -0.040 54.803 54.840 0.004 0.000 0.818 151 L CB 1.879 43.877 42.059 -0.102 0.000 1.298 151 L HN 0.889 nan 8.230 nan 0.000 0.420 152 K N 1.023 121.477 120.400 0.091 0.000 2.509 152 K HA 0.466 4.786 4.320 -0.000 0.000 0.266 152 K C -1.369 175.382 176.600 0.252 0.000 0.987 152 K CA -0.999 55.365 56.287 0.128 0.000 0.868 152 K CB 1.871 34.425 32.500 0.090 0.000 1.421 152 K HN 0.584 nan 8.250 nan 0.000 0.444 153 H N 0.854 120.104 119.070 0.301 0.000 2.551 153 H HA 0.149 4.705 4.556 -0.000 0.000 0.358 153 H C -0.493 174.927 175.328 0.153 0.000 1.151 153 H CA -0.291 55.906 56.048 0.248 0.000 1.374 153 H CB 0.950 30.828 29.762 0.194 0.000 1.473 153 H HN 0.056 nan 8.280 nan 0.000 0.574 154 K N 2.914 123.455 120.400 0.236 0.000 2.284 154 K HA 0.065 4.385 4.320 -0.000 0.000 0.287 154 K C -0.343 176.315 176.600 0.096 0.000 1.081 154 K CA -0.303 56.064 56.287 0.134 0.000 0.910 154 K CB 0.752 33.301 32.500 0.082 0.000 1.088 154 K HN 0.473 nan 8.250 nan 0.000 0.478 155 Q N 3.003 122.858 119.800 0.091 0.000 2.247 155 Q HA -0.049 4.291 4.340 -0.000 0.000 0.288 155 Q C -0.140 175.883 176.000 0.038 0.000 1.079 155 Q CA 0.218 56.059 55.803 0.064 0.000 0.932 155 Q CB 0.394 29.166 28.738 0.058 0.000 1.133 155 Q HN 0.319 nan 8.270 nan 0.000 0.377 156 R N 1.727 122.241 120.500 0.023 0.000 2.362 156 R HA -0.203 4.137 4.340 -0.000 0.000 0.325 156 R C -1.783 174.521 176.300 0.007 0.000 1.082 156 R CA 1.000 57.106 56.100 0.009 0.000 0.940 156 R CB -1.672 28.635 30.300 0.010 0.000 2.664 156 R HN 1.066 nan 8.270 nan 0.000 0.501 157 A N 1.590 124.406 122.820 -0.006 0.000 1.814 157 A HA 0.130 4.450 4.320 -0.000 0.000 0.507 157 A C -0.511 177.055 177.584 -0.030 0.000 0.197 157 A CA -0.071 51.958 52.037 -0.013 0.000 0.286 157 A CB -0.613 18.388 19.000 0.002 0.000 2.865 157 A HN 1.354 nan 8.150 nan 0.000 0.453 158 V N 2.706 122.588 119.914 -0.053 0.000 2.715 158 V HA 0.716 4.836 4.120 -0.000 0.000 0.299 158 V C 0.903 176.939 176.094 -0.096 0.000 1.054 158 V CA 2.375 64.619 62.300 -0.093 0.000 1.077 158 V CB 1.106 32.869 31.823 -0.100 0.000 0.972 158 V HN 2.886 nan 8.190 nan 0.000 0.484 159 G N 4.228 112.932 108.800 -0.160 0.000 2.339 159 G HA2 0.100 4.060 3.960 -0.000 0.000 0.381 159 G HA3 0.100 4.060 3.960 -0.000 0.000 0.381 159 G C -1.715 173.115 174.900 -0.118 0.000 1.400 159 G CA -0.653 44.343 45.100 -0.173 0.000 1.002 159 G HN 0.814 nan 8.290 nan 0.000 0.633 160 Y N 0.066 120.416 120.300 0.083 0.000 2.453 160 Y HA 0.775 5.325 4.550 -0.000 0.000 0.326 160 Y C 0.732 176.679 175.900 0.078 0.000 1.186 160 Y CA -0.875 57.285 58.100 0.101 0.000 1.200 160 Y CB 2.022 40.529 38.460 0.077 0.000 1.247 160 Y HN 0.601 nan 8.280 nan 0.000 0.482 161 Q N 1.424 121.407 119.800 0.305 0.000 2.337 161 Q HA 0.360 4.700 4.340 -0.000 0.000 0.260 161 Q C -1.275 174.836 176.000 0.186 0.000 0.982 161 Q CA -0.398 55.528 55.803 0.205 0.000 0.734 161 Q CB 1.455 30.301 28.738 0.179 0.000 1.272 161 Q HN 0.693 nan 8.270 nan 0.000 0.461 162 S N 4.403 120.233 115.700 0.216 0.000 2.513 162 S HA 0.607 5.077 4.470 -0.000 0.000 0.276 162 S C -0.483 174.266 174.600 0.249 0.000 1.254 162 S CA -0.259 58.077 58.200 0.226 0.000 1.053 162 S CB 0.387 63.757 63.200 0.284 0.000 0.958 162 S HN 0.719 nan 8.310 nan 0.000 0.491 163 M N 4.723 124.421 119.600 0.164 0.000 2.327 163 M HA 0.440 4.920 4.480 -0.000 0.000 0.298 163 M C -1.413 174.952 176.300 0.109 0.000 1.065 163 M CA -0.588 54.807 55.300 0.158 0.000 0.916 163 M CB 2.226 34.970 32.600 0.239 0.000 1.630 163 M HN 0.382 nan 8.290 nan 0.000 0.442 164 V N 4.649 124.512 119.914 -0.085 0.000 2.383 164 V HA 0.408 4.528 4.120 -0.000 0.000 0.275 164 V C -0.721 175.338 176.094 -0.058 0.000 1.036 164 V CA -0.313 61.850 62.300 -0.229 0.000 0.889 164 V CB 0.627 31.910 31.823 -0.900 0.000 0.985 164 V HN 0.721 nan 8.190 nan 0.000 0.459 165 Y N 3.191 123.370 120.300 -0.202 0.000 2.654 165 Y HA 0.808 5.358 4.550 -0.000 0.000 0.328 165 Y C 0.112 175.923 175.900 -0.148 0.000 1.174 165 Y CA -1.043 56.972 58.100 -0.142 0.000 1.293 165 Y CB 2.117 40.544 38.460 -0.055 0.000 1.464 165 Y HN 0.389 nan 8.280 nan 0.000 0.559 166 V N 0.774 120.760 119.914 0.121 0.000 2.809 166 V HA 0.337 4.457 4.120 -0.000 0.000 0.290 166 V C -1.850 174.356 176.094 0.187 0.000 1.305 166 V CA -0.842 61.502 62.300 0.073 0.000 0.939 166 V CB 0.645 32.415 31.823 -0.089 0.000 1.081 166 V HN 0.841 nan 8.190 nan 0.000 0.439 167 C N 7.411 126.857 119.300 0.243 0.000 2.329 167 C HA 0.672 5.132 4.460 -0.000 0.000 0.329 167 C C 0.095 175.223 174.990 0.230 0.000 1.275 167 C CA -0.668 58.565 59.018 0.358 0.000 1.726 167 C CB 0.504 28.590 27.740 0.577 0.000 2.291 167 C HN 0.725 nan 8.230 nan 0.000 0.514 168 I N 4.755 125.432 120.570 0.179 0.000 2.355 168 I HA 0.288 4.458 4.170 -0.000 0.000 0.288 168 I C -2.344 173.860 176.117 0.145 0.000 0.999 168 I CA -1.884 59.441 61.300 0.041 0.000 1.163 168 I CB 1.511 39.379 38.000 -0.219 0.000 1.316 168 I HN 0.298 nan 8.210 nan 0.000 0.454 169 P HA 0.082 nan 4.420 nan 0.000 0.268 169 P C 0.755 178.135 177.300 0.133 0.000 1.204 169 P CA -0.146 63.045 63.100 0.151 0.000 0.768 169 P CB 0.669 32.409 31.700 0.067 0.000 0.842 170 L N 2.032 123.342 121.223 0.145 0.000 2.633 170 L HA -0.068 4.272 4.340 -0.000 0.000 0.235 170 L C 1.190 178.114 176.870 0.091 0.000 1.163 170 L CA 1.270 56.178 54.840 0.114 0.000 0.859 170 L CB -0.913 41.217 42.059 0.118 0.000 0.973 170 L HN 0.480 nan 8.230 nan 0.000 0.451 171 T N -5.106 109.495 114.554 0.077 0.000 3.242 171 T HA 0.237 4.587 4.350 -0.000 0.000 0.253 171 T C 0.507 175.250 174.700 0.071 0.000 0.946 171 T CA -0.437 61.696 62.100 0.056 0.000 0.944 171 T CB -0.076 68.809 68.868 0.028 0.000 1.122 171 T HN 0.111 nan 8.240 nan 0.000 0.546 172 N N 0.148 118.913 118.700 0.109 0.000 2.036 172 N HA 0.206 4.946 4.740 -0.000 0.000 0.228 172 N C -0.406 175.220 175.510 0.194 0.000 1.368 172 N CA -0.090 53.052 53.050 0.152 0.000 0.846 172 N CB 1.724 40.347 38.487 0.226 0.000 1.145 172 N HN 0.506 nan 8.380 nan 0.000 0.502 173 V N -1.447 118.560 119.914 0.154 0.000 2.628 173 V HA 0.585 4.705 4.120 -0.000 0.000 0.306 173 V C -0.201 175.949 176.094 0.094 0.000 1.045 173 V CA -0.991 61.399 62.300 0.150 0.000 0.905 173 V CB 2.423 34.331 31.823 0.141 0.000 0.997 173 V HN -0.032 nan 8.190 nan 0.000 0.436 174 E N 4.530 124.775 120.200 0.075 0.000 2.229 174 E HA 0.474 4.824 4.350 -0.000 0.000 0.283 174 E C -2.514 174.113 176.600 0.045 0.000 1.030 174 E CA -1.569 54.860 56.400 0.048 0.000 0.836 174 E CB 1.666 31.383 29.700 0.029 0.000 1.068 174 E HN 0.653 nan 8.360 nan 0.000 0.401 175 P HA 0.071 nan 4.420 nan 0.000 0.283 175 P C -0.756 176.571 177.300 0.046 0.000 1.271 175 P CA -0.797 62.322 63.100 0.032 0.000 0.841 175 P CB 1.061 32.772 31.700 0.018 0.000 1.122 176 S N 0.747 116.470 115.700 0.038 0.000 2.481 176 S HA 0.080 4.550 4.470 -0.000 0.000 0.282 176 S C 0.551 175.181 174.600 0.049 0.000 1.243 176 S CA -0.309 57.919 58.200 0.047 0.000 1.078 176 S CB -1.027 62.191 63.200 0.029 0.000 0.916 176 S HN 0.224 nan 8.310 nan 0.000 0.495 177 L N 5.322 126.602 121.223 0.095 0.000 2.779 177 L HA 0.344 4.684 4.340 -0.000 0.000 0.239 177 L C 1.133 178.054 176.870 0.085 0.000 1.245 177 L CA 0.181 55.077 54.840 0.093 0.000 1.064 177 L CB -1.015 41.189 42.059 0.241 0.000 1.350 177 L HN 0.760 nan 8.230 nan 0.000 0.455 178 A N 0.140 122.989 122.820 0.047 0.000 2.524 178 A HA 0.459 4.779 4.320 -0.000 0.000 0.250 178 A C 1.313 178.895 177.584 -0.002 0.000 1.078 178 A CA 0.333 52.386 52.037 0.027 0.000 0.761 178 A CB -0.529 18.476 19.000 0.007 0.000 1.012 178 A HN 0.623 nan 8.150 nan 0.000 0.500 179 G N 3.143 111.947 108.800 0.008 0.000 2.274 179 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.251 179 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.251 179 G C 0.049 174.903 174.900 -0.076 0.000 0.836 179 G CA 0.814 45.903 45.100 -0.018 0.000 1.246 179 G HN 2.029 nan 8.290 nan 0.000 0.355 180 R N -2.037 118.364 120.500 -0.164 0.000 3.084 180 R HA 0.626 4.966 4.340 -0.000 0.000 0.280 180 R C -1.336 174.647 176.300 -0.528 0.000 0.935 180 R CA -0.997 54.950 56.100 -0.254 0.000 0.815 180 R CB 0.460 30.635 30.300 -0.208 0.000 1.457 180 R HN 0.555 nan 8.270 nan 0.000 0.499 181 V N -0.130 119.510 119.914 -0.457 0.000 3.113 181 V HA 0.838 4.958 4.120 -0.000 0.000 0.316 181 V C -0.116 175.735 176.094 -0.405 0.000 1.125 181 V CA -0.416 61.564 62.300 -0.533 0.000 1.026 181 V CB 1.830 33.515 31.823 -0.229 0.000 1.080 181 V HN 0.939 nan 8.190 nan 0.000 0.444 182 A N 1.651 124.319 122.820 -0.254 0.000 2.264 182 A HA 0.819 5.139 4.320 -0.000 0.000 0.304 182 A C -0.231 177.333 177.584 -0.034 0.000 1.100 182 A CA -0.461 51.536 52.037 -0.067 0.000 0.839 182 A CB 0.491 19.556 19.000 0.108 0.000 1.121 182 A HN 0.759 nan 8.150 nan 0.000 0.496 183 R N 0.720 121.211 120.500 -0.015 0.000 2.441 183 R HA 0.246 4.586 4.340 -0.000 0.000 0.284 183 R C 1.674 177.974 176.300 -0.000 0.000 1.070 183 R CA -0.508 55.584 56.100 -0.012 0.000 1.047 183 R CB 0.528 30.821 30.300 -0.012 0.000 1.016 183 R HN 0.745 nan 8.270 nan 0.000 0.477 184 R N 1.541 122.039 120.500 -0.003 0.000 2.316 184 R HA -0.260 4.080 4.340 -0.000 0.000 0.257 184 R C -0.202 176.098 176.300 -0.000 0.000 1.198 184 R CA 1.702 57.802 56.100 -0.001 0.000 1.026 184 R CB -0.487 29.811 30.300 -0.004 0.000 0.872 184 R HN 0.568 nan 8.270 nan 0.000 0.482 185 N N 0.366 119.065 118.700 -0.002 0.000 2.577 185 N HA 0.038 4.778 4.740 -0.000 0.000 0.285 185 N C -1.157 174.351 175.510 -0.004 0.000 1.658 185 N CA -0.195 52.852 53.050 -0.005 0.000 0.865 185 N CB 0.741 39.223 38.487 -0.007 0.000 1.419 185 N HN 0.324 nan 8.380 nan 0.000 0.495 186 E N 0.052 120.254 120.200 0.003 0.000 2.418 186 E HA 0.231 4.581 4.350 -0.000 0.000 0.261 186 E C -0.842 175.758 176.600 0.001 0.000 1.070 186 E CA 0.138 56.542 56.400 0.007 0.000 0.931 186 E CB 0.981 30.695 29.700 0.023 0.000 0.954 186 E HN -0.062 nan 8.360 nan 0.000 0.439 187 V N 4.602 124.517 119.914 0.001 0.000 2.624 187 V HA 0.126 4.246 4.120 -0.000 0.000 0.294 187 V C -0.448 175.647 176.094 0.002 0.000 1.077 187 V CA -0.827 61.466 62.300 -0.011 0.000 0.905 187 V CB 1.512 33.322 31.823 -0.020 0.000 1.025 187 V HN 0.581 nan 8.190 nan 0.000 0.440 188 V N 2.109 122.027 119.914 0.007 0.000 2.904 188 V HA 0.645 4.765 4.120 -0.000 0.000 0.305 188 V C -0.057 176.060 176.094 0.037 0.000 1.067 188 V CA -0.675 61.643 62.300 0.030 0.000 1.044 188 V CB 1.485 33.338 31.823 0.051 0.000 1.050 188 V HN 0.829 nan 8.190 nan 0.000 0.475 189 K N 1.865 122.299 120.400 0.057 0.000 2.185 189 K HA 0.463 4.783 4.320 -0.000 0.000 0.269 189 K C -1.784 174.898 176.600 0.137 0.000 0.987 189 K CA -0.711 55.617 56.287 0.068 0.000 0.865 189 K CB 1.315 33.834 32.500 0.033 0.000 1.090 189 K HN 0.864 nan 8.250 nan 0.000 0.450 190 Y N 2.263 122.565 120.300 0.004 0.000 2.409 190 Y HA 0.244 4.794 4.550 -0.000 0.000 0.343 190 Y C -1.119 174.797 175.900 0.027 0.000 0.973 190 Y CA -0.794 57.321 58.100 0.025 0.000 1.064 190 Y CB 1.707 40.195 38.460 0.047 0.000 1.207 190 Y HN 0.585 nan 8.280 nan 0.000 0.452 191 E N 5.576 125.373 120.200 -0.671 0.000 2.042 191 E HA 0.248 4.598 4.350 -0.000 0.000 0.260 191 E C -0.820 175.238 176.600 -0.904 0.000 0.975 191 E CA -0.581 55.481 56.400 -0.563 0.000 0.799 191 E CB 1.027 30.538 29.700 -0.316 0.000 1.131 191 E HN 0.430 nan 8.360 nan 0.000 0.423 192 V N 5.350 124.858 119.914 -0.677 0.000 2.479 192 V HA -0.053 4.067 4.120 -0.000 0.000 0.284 192 V C -1.704 174.314 176.094 -0.128 0.000 0.981 192 V CA -0.566 61.573 62.300 -0.268 0.000 1.139 192 V CB -0.707 31.195 31.823 0.131 0.000 0.947 192 V HN 0.474 nan 8.190 nan 0.000 0.468 193 P HA -0.014 nan 4.420 nan 0.000 0.276 193 P C 0.966 178.275 177.300 0.014 0.000 1.264 193 P CA -0.070 63.013 63.100 -0.029 0.000 0.815 193 P CB 0.559 32.267 31.700 0.013 0.000 1.121 194 V N -0.471 119.450 119.914 0.013 0.000 2.426 194 V HA -0.107 4.013 4.120 -0.000 0.000 0.242 194 V C 1.399 177.507 176.094 0.024 0.000 1.036 194 V CA 1.645 63.960 62.300 0.024 0.000 1.044 194 V CB -0.911 30.922 31.823 0.016 0.000 0.688 194 V HN 0.367 nan 8.190 nan 0.000 0.462 195 D N 0.415 120.822 120.400 0.011 0.000 2.120 195 D HA -0.244 4.396 4.640 -0.000 0.000 0.191 195 D C 2.177 178.484 176.300 0.012 0.000 0.994 195 D CA 2.088 56.088 54.000 -0.000 0.000 0.838 195 D CB -0.568 40.227 40.800 -0.009 0.000 0.976 195 D HN 0.416 nan 8.370 nan 0.000 0.447 196 L N 0.301 121.543 121.223 0.032 0.000 2.256 196 L HA -0.281 4.059 4.340 -0.000 0.000 0.218 196 L C 2.519 179.415 176.870 0.044 0.000 1.089 196 L CA 1.118 55.986 54.840 0.047 0.000 0.777 196 L CB -0.109 42.013 42.059 0.105 0.000 0.890 196 L HN 0.141 nan 8.230 nan 0.000 0.439 197 M N -0.601 119.031 119.600 0.053 0.000 2.095 197 M HA -0.186 4.293 4.480 -0.000 0.000 0.257 197 M C 2.254 178.581 176.300 0.045 0.000 1.089 197 M CA 1.887 57.223 55.300 0.060 0.000 1.138 197 M CB -0.391 32.256 32.600 0.077 0.000 1.303 197 M HN 0.169 nan 8.290 nan 0.000 0.422 198 K N 0.101 120.518 120.400 0.030 0.000 2.113 198 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 198 K C 1.472 178.060 176.600 -0.020 0.000 1.047 198 K CA 1.414 57.706 56.287 0.009 0.000 0.928 198 K CB -0.574 31.917 32.500 -0.015 0.000 0.716 198 K HN 0.354 nan 8.250 nan 0.000 0.446 199 E N 1.309 121.490 120.200 -0.032 0.000 2.107 199 E HA -0.041 4.309 4.350 -0.000 0.000 0.191 199 E C 2.198 178.785 176.600 -0.022 0.000 0.982 199 E CA 0.602 56.968 56.400 -0.058 0.000 0.809 199 E CB -0.185 29.483 29.700 -0.053 0.000 0.756 199 E HN 0.361 nan 8.360 nan 0.000 0.459 200 L N 0.707 121.933 121.223 0.005 0.000 2.265 200 L HA -0.156 4.184 4.340 -0.000 0.000 0.215 200 L C 2.308 179.254 176.870 0.127 0.000 1.117 200 L CA 0.515 55.365 54.840 0.018 0.000 0.782 200 L CB -0.169 41.902 42.059 0.021 0.000 0.914 200 L HN 0.124 nan 8.230 nan 0.000 0.441 201 L N -1.171 120.123 121.223 0.118 0.000 2.049 201 L HA -0.145 4.195 4.340 -0.000 0.000 0.203 201 L C 2.628 179.616 176.870 0.197 0.000 1.074 201 L CA 0.741 55.680 54.840 0.166 0.000 0.749 201 L CB -0.534 41.593 42.059 0.112 0.000 0.907 201 L HN 0.119 nan 8.230 nan 0.000 0.439 202 K N 0.819 121.297 120.400 0.129 0.000 2.001 202 K HA -0.273 4.046 4.320 -0.000 0.000 0.223 202 K C 2.166 178.924 176.600 0.264 0.000 1.055 202 K CA 1.846 58.273 56.287 0.233 0.000 0.965 202 K CB -1.054 31.355 32.500 -0.150 0.000 0.730 202 K HN 0.286 nan 8.250 nan 0.000 0.449 203 A N 1.345 124.215 122.820 0.083 0.000 1.923 203 A HA -0.256 4.064 4.320 -0.000 0.000 0.222 203 A C 2.264 179.827 177.584 -0.036 0.000 1.258 203 A CA 2.374 54.397 52.037 -0.023 0.000 0.670 203 A CB -1.098 17.791 19.000 -0.184 0.000 0.834 203 A HN 0.281 nan 8.150 nan 0.000 0.470 204 F N -0.400 119.558 119.950 0.013 0.000 2.075 204 F HA -0.127 4.400 4.527 -0.000 0.000 0.297 204 F C 2.274 178.102 175.800 0.047 0.000 1.113 204 F CA 1.508 59.473 58.000 -0.057 0.000 1.218 204 F CB -0.579 38.272 39.000 -0.248 0.000 0.984 204 F HN 0.148 nan 8.300 nan 0.000 0.472 205 I N 0.657 121.398 120.570 0.285 0.000 2.113 205 I HA -0.316 3.854 4.170 -0.000 0.000 0.242 205 I C 2.068 178.358 176.117 0.289 0.000 1.064 205 I CA 1.846 63.292 61.300 0.245 0.000 1.320 205 I CB -0.759 37.388 38.000 0.246 0.000 1.028 205 I HN 0.165 nan 8.210 nan 0.000 0.406 206 I N -1.318 119.421 120.570 0.282 0.000 3.620 206 I HA 0.157 4.327 4.170 -0.000 0.000 0.305 206 I C 1.995 178.285 176.117 0.287 0.000 1.243 206 I CA 0.526 62.001 61.300 0.292 0.000 1.196 206 I CB -0.350 37.777 38.000 0.211 0.000 1.004 206 I HN 0.041 nan 8.210 nan 0.000 0.487 207 A N 1.186 124.165 122.820 0.265 0.000 1.871 207 A HA 0.328 4.648 4.320 -0.000 0.000 0.211 207 A C 1.181 178.867 177.584 0.170 0.000 1.207 207 A CA 1.057 53.234 52.037 0.234 0.000 0.620 207 A CB -0.274 18.936 19.000 0.349 0.000 0.860 207 A HN 0.618 nan 8.150 nan 0.000 0.450 208 S N -2.470 113.225 115.700 -0.009 0.000 2.587 208 S HA 0.357 4.827 4.470 -0.000 0.000 0.269 208 S C 0.180 174.207 174.600 -0.957 0.000 1.154 208 S CA 0.186 58.155 58.200 -0.385 0.000 0.824 208 S CB 1.130 64.153 63.200 -0.294 0.000 1.118 208 S HN 0.315 nan 8.310 nan 0.000 0.462 209 E N 0.722 120.272 120.200 -1.083 0.000 2.110 209 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 209 E C 1.315 177.693 176.600 -0.369 0.000 0.988 209 E CA 1.787 57.661 56.400 -0.876 0.000 0.804 209 E CB -0.357 29.149 29.700 -0.323 0.000 0.745 209 E HN 0.838 nan 8.360 nan 0.000 0.458 210 T N -1.591 112.790 114.554 -0.290 0.000 3.361 210 T HA 0.008 4.358 4.350 -0.000 0.000 0.251 210 T C 0.807 175.477 174.700 -0.049 0.000 1.131 210 T CA 0.209 62.219 62.100 -0.150 0.000 1.001 210 T CB -0.029 68.752 68.868 -0.145 0.000 1.003 210 T HN 0.184 nan 8.240 nan 0.000 0.558 211 H N 0.256 119.301 119.070 -0.042 0.000 2.381 211 H HA 0.389 4.945 4.556 -0.000 0.000 0.252 211 H C 2.008 177.306 175.328 -0.050 0.000 0.920 211 H CA 0.444 56.506 56.048 0.023 0.000 1.100 211 H CB 0.059 29.883 29.762 0.104 0.000 1.435 211 H HN 0.290 nan 8.280 nan 0.000 0.454 212 K N 1.044 121.486 120.400 0.069 0.000 2.063 212 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 212 K C 1.525 178.150 176.600 0.042 0.000 1.048 212 K CA 1.638 57.960 56.287 0.058 0.000 0.928 212 K CB 0.234 32.788 32.500 0.090 0.000 0.713 212 K HN 0.121 nan 8.250 nan 0.000 0.442 213 N N 1.351 120.071 118.700 0.034 0.000 2.084 213 N HA -0.151 4.589 4.740 -0.000 0.000 0.190 213 N C 1.333 176.882 175.510 0.065 0.000 1.030 213 N CA 1.752 54.827 53.050 0.042 0.000 0.849 213 N CB -0.591 37.916 38.487 0.035 0.000 1.012 213 N HN 0.284 nan 8.380 nan 0.000 0.423 214 D N 0.882 121.356 120.400 0.124 0.000 2.104 214 D HA -0.107 4.533 4.640 -0.000 0.000 0.194 214 D C 1.910 178.289 176.300 0.131 0.000 0.994 214 D CA 0.462 54.601 54.000 0.231 0.000 0.830 214 D CB -0.367 40.713 40.800 0.467 0.000 0.959 214 D HN 0.148 nan 8.370 nan 0.000 0.452 215 I N 0.016 120.561 120.570 -0.042 0.000 2.493 215 I HA -0.136 4.034 4.170 -0.000 0.000 0.254 215 I C 2.006 178.165 176.117 0.071 0.000 1.160 215 I CA 0.765 61.997 61.300 -0.113 0.000 1.445 215 I CB -0.014 37.846 38.000 -0.233 0.000 1.086 215 I HN -0.091 nan 8.210 nan 0.000 0.433 216 V N 0.214 120.156 119.914 0.047 0.000 2.446 216 V HA -0.171 3.949 4.120 -0.000 0.000 0.244 216 V C 2.553 178.656 176.094 0.015 0.000 1.039 216 V CA 1.745 64.070 62.300 0.042 0.000 1.045 216 V CB -0.337 31.500 31.823 0.024 0.000 0.681 216 V HN 0.469 nan 8.190 nan 0.000 0.459 217 K N 0.399 120.796 120.400 -0.005 0.000 2.218 217 K HA -0.243 4.076 4.320 -0.000 0.000 0.205 217 K C 1.759 178.286 176.600 -0.122 0.000 1.046 217 K CA 2.538 58.786 56.287 -0.064 0.000 0.933 217 K CB -0.811 31.641 32.500 -0.079 0.000 0.728 217 K HN 0.585 nan 8.250 nan 0.000 0.454 218 F N 0.208 120.008 119.950 -0.251 0.000 2.147 218 F HA 0.114 4.641 4.527 -0.000 0.000 0.291 218 F C 1.515 177.270 175.800 -0.075 0.000 1.093 218 F CA 0.860 58.716 58.000 -0.239 0.000 1.263 218 F CB -0.261 38.652 39.000 -0.145 0.000 1.036 218 F HN -0.059 nan 8.300 nan 0.000 0.481 219 L N 1.003 122.163 121.223 -0.104 0.000 2.197 219 L HA -0.218 4.122 4.340 -0.000 0.000 0.215 219 L C 0.737 177.475 176.870 -0.220 0.000 1.095 219 L CA 0.608 55.337 54.840 -0.184 0.000 0.764 219 L CB -0.904 41.177 42.059 0.038 0.000 0.897 219 L HN 0.014 nan 8.230 nan 0.000 0.436 220 R N 1.961 122.361 120.500 -0.167 0.000 2.526 220 R HA 0.000 4.340 4.340 -0.000 0.000 0.319 220 R C 0.783 176.999 176.300 -0.142 0.000 0.888 220 R CA 1.053 57.087 56.100 -0.110 0.000 1.127 220 R CB -1.041 29.203 30.300 -0.093 0.000 0.888 220 R HN 0.583 nan 8.270 nan 0.000 0.410 221 S N 0.000 115.663 115.700 -0.062 0.000 2.498 221 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 221 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 221 S CB 0.000 63.166 63.200 -0.056 0.000 0.593 221 S HN 0.000 nan 8.310 nan 0.000 0.517