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 1zj0_1_A DATA FIRST_RESID 62 DATA SEQUENCE FMVSLPRMVY PQPKVLTPCR KDVLVVTPWL APIVWEGTFN IDILNEQFRL DATA SEQUENCE QNTTIGLTVF AIKKYVAFLK LFLETAEKHF MVGHRVHYYV FTDQPAAVPR DATA SEQUENCE VTLGTGRQLS VLEVXXXXXX XXXXXXXXXX XXXFCERRFL SEVDYLVCVD DATA SEQUENCE VDMEFRDHVG VEILTPLFGT LHPSFYGSSR EAFTYERRPQ SQAYIPKDEG DATA SEQUENCE DFYYMGAFFG GSVQEVQRLT RACHQAMMVD QANGIEAVWH DESHLNKYLL DATA SEQUENCE RHKPTKVLSP EYLWDQQLLG WPAVLRKLRF TAVP 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 62 F HA 0.000 nan 4.527 nan 0.000 0.279 62 F C 0.000 175.795 175.800 -0.008 0.000 0.967 62 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 62 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 63 M N 7.093 126.390 119.600 -0.504 0.000 2.129 63 M HA 0.473 4.953 4.480 0.000 0.000 0.348 63 M C -1.077 174.799 176.300 -0.708 0.000 1.116 63 M CA -0.649 54.373 55.300 -0.464 0.000 1.022 63 M CB 1.196 33.642 32.600 -0.257 0.000 1.599 63 M HN 0.359 nan 8.290 nan 0.000 0.449 64 V N 3.532 123.119 119.914 -0.546 0.000 2.963 64 V HA 0.101 4.221 4.120 0.000 0.000 0.306 64 V C 0.859 176.813 176.094 -0.233 0.000 1.077 64 V CA -0.314 61.741 62.300 -0.408 0.000 1.124 64 V CB 1.231 32.940 31.823 -0.190 0.000 0.987 64 V HN 0.968 nan 8.190 nan 0.000 0.487 65 S N 3.334 118.944 115.700 -0.150 0.000 2.562 65 S HA 0.300 4.770 4.470 0.000 0.000 0.281 65 S C -0.271 174.301 174.600 -0.048 0.000 1.333 65 S CA -0.574 57.579 58.200 -0.079 0.000 1.052 65 S CB -0.090 63.090 63.200 -0.034 0.000 0.884 65 S HN 0.458 nan 8.310 nan 0.000 0.506 66 L N 5.779 126.984 121.223 -0.030 0.000 2.464 66 L HA 0.408 4.749 4.340 0.000 0.000 0.264 66 L C -1.359 175.518 176.870 0.012 0.000 1.199 66 L CA -1.604 53.233 54.840 -0.005 0.000 0.818 66 L CB 0.169 42.237 42.059 0.014 0.000 1.102 66 L HN 0.628 nan 8.230 nan 0.000 0.473 67 P HA 0.168 nan 4.420 nan 0.000 0.281 67 P C -1.089 176.233 177.300 0.037 0.000 1.281 67 P CA -0.903 62.212 63.100 0.025 0.000 0.811 67 P CB 0.690 32.405 31.700 0.024 0.000 1.154 68 R N 0.924 121.440 120.500 0.027 0.000 2.570 68 R HA 0.287 4.627 4.340 0.000 0.000 0.277 68 R C -0.524 175.799 176.300 0.039 0.000 1.039 68 R CA 0.420 56.532 56.100 0.021 0.000 1.065 68 R CB -0.096 30.206 30.300 0.004 0.000 0.964 68 R HN 0.455 nan 8.270 nan 0.000 0.428 69 M N 3.985 123.613 119.600 0.048 0.000 2.446 69 M HA 0.301 4.781 4.480 0.000 0.000 0.294 69 M C -1.357 174.922 176.300 -0.036 0.000 1.158 69 M CA -1.087 54.272 55.300 0.098 0.000 0.899 69 M CB 2.730 35.502 32.600 0.287 0.000 1.687 69 M HN 0.285 nan 8.290 nan 0.000 0.455 70 V N 3.645 123.554 119.914 -0.009 0.000 2.357 70 V HA 0.624 4.744 4.120 0.000 0.000 0.284 70 V C -1.298 174.784 176.094 -0.020 0.000 1.018 70 V CA -0.455 61.770 62.300 -0.125 0.000 0.841 70 V CB 0.764 32.551 31.823 -0.059 0.000 0.991 70 V HN 0.811 nan 8.190 nan 0.000 0.437 71 Y N 3.474 123.774 120.300 0.001 0.000 2.656 71 Y HA 0.809 5.359 4.550 0.000 0.000 0.334 71 Y C -2.985 172.913 175.900 -0.003 0.000 1.179 71 Y CA -3.351 54.748 58.100 -0.001 0.000 1.050 71 Y CB 0.116 38.577 38.460 0.003 0.000 1.308 71 Y HN 0.420 nan 8.280 nan 0.000 0.456 72 P HA 0.059 nan 4.420 nan 0.000 0.264 72 P C -0.838 176.572 177.300 0.184 0.000 1.193 72 P CA -0.138 63.039 63.100 0.129 0.000 0.763 72 P CB 0.618 32.375 31.700 0.095 0.000 0.810 73 Q N 4.582 124.428 119.800 0.077 0.000 2.311 73 Q HA 0.113 4.453 4.340 0.000 0.000 0.272 73 Q C -1.847 174.208 176.000 0.091 0.000 1.012 73 Q CA -1.559 54.293 55.803 0.081 0.000 0.891 73 Q CB 0.296 29.047 28.738 0.021 0.000 1.201 73 Q HN 0.342 nan 8.270 nan 0.000 0.391 74 P HA 0.119 nan 4.420 nan 0.000 0.271 74 P C -1.249 176.077 177.300 0.044 0.000 1.216 74 P CA -0.153 62.989 63.100 0.070 0.000 0.776 74 P CB 0.728 32.471 31.700 0.072 0.000 0.881 75 K N 1.958 122.375 120.400 0.028 0.000 2.316 75 K HA 0.217 4.538 4.320 0.000 0.000 0.267 75 K C 1.024 177.633 176.600 0.015 0.000 1.025 75 K CA -0.469 55.829 56.287 0.019 0.000 0.896 75 K CB 0.472 32.978 32.500 0.011 0.000 1.124 75 K HN 0.054 nan 8.250 nan 0.000 0.451 76 V N 4.131 124.054 119.914 0.016 0.000 2.324 76 V HA -0.251 3.869 4.120 0.000 0.000 0.250 76 V C 1.447 177.547 176.094 0.009 0.000 1.060 76 V CA 1.703 64.012 62.300 0.014 0.000 1.042 76 V CB -0.482 31.350 31.823 0.015 0.000 0.650 76 V HN 0.675 nan 8.190 nan 0.000 0.450 77 L N -0.441 120.786 121.223 0.007 0.000 2.653 77 L HA 0.172 4.512 4.340 0.000 0.000 0.232 77 L C 0.221 177.091 176.870 -0.000 0.000 1.169 77 L CA 0.189 55.031 54.840 0.003 0.000 0.951 77 L CB -0.190 41.871 42.059 0.002 0.000 1.181 77 L HN 0.219 nan 8.230 nan 0.000 0.460 78 T N 1.854 116.408 114.554 -0.000 0.000 2.934 78 T HA 0.301 4.651 4.350 0.000 0.000 0.328 78 T C -2.252 172.444 174.700 -0.007 0.000 1.068 78 T CA -1.059 61.038 62.100 -0.005 0.000 1.018 78 T CB 1.478 70.343 68.868 -0.005 0.000 1.009 78 T HN -0.028 nan 8.240 nan 0.000 0.471 79 P HA 0.041 nan 4.420 nan 0.000 0.266 79 P C 1.133 178.419 177.300 -0.023 0.000 1.193 79 P CA -0.306 62.785 63.100 -0.016 0.000 0.770 79 P CB 0.737 32.424 31.700 -0.022 0.000 0.836 80 C N 3.987 123.275 119.300 -0.020 0.000 2.455 80 C HA -0.017 4.443 4.460 0.000 0.000 0.281 80 C C 1.024 175.983 174.990 -0.052 0.000 1.237 80 C CA 0.753 59.755 59.018 -0.025 0.000 1.726 80 C CB -0.741 26.996 27.740 -0.005 0.000 2.068 80 C HN 0.501 nan 8.230 nan 0.000 0.466 81 R N 0.292 120.748 120.500 -0.073 0.000 2.561 81 R HA 0.310 4.651 4.340 0.000 0.000 0.297 81 R C 0.110 176.339 176.300 -0.119 0.000 0.969 81 R CA -0.328 55.697 56.100 -0.125 0.000 0.879 81 R CB 1.198 31.369 30.300 -0.216 0.000 1.178 81 R HN 0.519 nan 8.270 nan 0.000 0.445 82 K N 0.568 120.902 120.400 -0.111 0.000 2.353 82 K HA 0.010 4.330 4.320 0.000 0.000 0.195 82 K C 0.439 176.977 176.600 -0.103 0.000 1.031 82 K CA 0.355 56.590 56.287 -0.087 0.000 1.079 82 K CB 0.621 33.084 32.500 -0.061 0.000 0.857 82 K HN 0.497 nan 8.250 nan 0.000 0.535 83 D N 0.591 120.898 120.400 -0.154 0.000 2.367 83 D HA -0.033 4.607 4.640 0.000 0.000 0.207 83 D C 0.717 176.879 176.300 -0.229 0.000 1.034 83 D CA 0.123 54.025 54.000 -0.163 0.000 0.861 83 D CB 0.177 40.879 40.800 -0.164 0.000 0.943 83 D HN 0.011 nan 8.370 nan 0.000 0.515 84 V N -2.600 117.117 119.914 -0.327 0.000 3.159 84 V HA 0.530 4.650 4.120 0.000 0.000 0.308 84 V C -0.908 175.056 176.094 -0.217 0.000 1.190 84 V CA -1.529 60.531 62.300 -0.401 0.000 1.037 84 V CB 2.074 33.219 31.823 -1.131 0.000 1.060 84 V HN -0.023 nan 8.190 nan 0.000 0.437 85 L N 3.120 124.328 121.223 -0.025 0.000 2.313 85 L HA 0.557 4.897 4.340 0.000 0.000 0.282 85 L C 0.864 177.842 176.870 0.180 0.000 1.092 85 L CA 0.734 55.630 54.840 0.093 0.000 0.831 85 L CB 1.443 43.614 42.059 0.186 0.000 1.159 85 L HN 0.909 nan 8.230 nan 0.000 0.442 86 V N 3.516 123.501 119.914 0.118 0.000 3.578 86 V HA 0.393 4.513 4.120 0.000 0.000 0.290 86 V C 0.194 176.359 176.094 0.117 0.000 1.376 86 V CA 0.225 62.639 62.300 0.189 0.000 1.083 86 V CB 0.276 32.174 31.823 0.124 0.000 0.911 86 V HN 0.491 nan 8.190 nan 0.000 0.433 87 V N 1.273 121.223 119.914 0.060 0.000 2.851 87 V HA 0.649 4.769 4.120 0.000 0.000 0.307 87 V C 0.166 176.210 176.094 -0.083 0.000 1.129 87 V CA 0.470 62.758 62.300 -0.019 0.000 0.932 87 V CB 2.398 34.212 31.823 -0.016 0.000 1.024 87 V HN 0.666 nan 8.190 nan 0.000 0.426 88 T N 3.757 118.154 114.554 -0.262 0.000 2.816 88 T HA 0.452 4.802 4.350 0.000 0.000 0.282 88 T C -1.953 172.491 174.700 -0.427 0.000 0.993 88 T CA -1.227 60.575 62.100 -0.497 0.000 0.994 88 T CB 1.240 69.275 68.868 -1.388 0.000 1.025 88 T HN 0.519 nan 8.240 nan 0.000 0.529 89 P HA 0.081 nan 4.420 nan 0.000 0.228 89 P C 0.286 177.654 177.300 0.113 0.000 1.151 89 P CA 0.589 63.678 63.100 -0.019 0.000 0.770 89 P CB -0.168 31.605 31.700 0.122 0.000 0.786 90 W N -1.781 119.580 121.300 0.102 0.000 3.194 90 W HA 0.499 5.159 4.660 0.000 0.000 0.408 90 W C -0.350 176.219 176.519 0.084 0.000 1.072 90 W CA -0.573 56.820 57.345 0.081 0.000 1.953 90 W CB -0.964 28.543 29.460 0.079 0.000 1.091 90 W HN -0.332 nan 8.180 nan 0.000 0.699 91 L N 0.678 121.866 121.223 -0.059 0.000 3.717 91 L HA -0.249 4.091 4.340 0.000 0.000 0.411 91 L C 0.467 177.316 176.870 -0.036 0.000 1.233 91 L CA 0.610 55.430 54.840 -0.034 0.000 0.917 91 L CB -2.143 39.949 42.059 0.054 0.000 1.902 91 L HN 0.412 nan 8.230 nan 0.000 0.894 92 A N -0.399 122.306 122.820 -0.192 0.000 2.276 92 A HA 0.787 5.107 4.320 0.000 0.000 0.316 92 A C -2.194 175.342 177.584 -0.081 0.000 1.229 92 A CA -1.457 50.546 52.037 -0.057 0.000 0.851 92 A CB 0.724 19.752 19.000 0.047 0.000 1.165 92 A HN 0.016 nan 8.150 nan 0.000 0.513 93 P HA 0.217 nan 4.420 nan 0.000 0.268 93 P C -0.759 176.520 177.300 -0.035 0.000 1.205 93 P CA 0.306 63.400 63.100 -0.010 0.000 0.771 93 P CB 0.462 32.165 31.700 0.005 0.000 0.858 94 I N 2.530 123.101 120.570 0.001 0.000 2.330 94 I HA 0.159 4.329 4.170 0.000 0.000 0.289 94 I C -0.220 175.878 176.117 -0.031 0.000 1.001 94 I CA -1.048 60.218 61.300 -0.058 0.000 1.193 94 I CB 1.445 39.472 38.000 0.044 0.000 1.345 94 I HN -0.030 nan 8.210 nan 0.000 0.461 95 V N 6.341 126.130 119.914 -0.209 0.000 2.397 95 V HA 0.088 4.209 4.120 0.000 0.000 0.262 95 V C -0.590 175.457 176.094 -0.078 0.000 1.047 95 V CA -0.062 62.174 62.300 -0.107 0.000 1.003 95 V CB -0.695 30.946 31.823 -0.303 0.000 1.037 95 V HN 0.568 nan 8.190 nan 0.000 0.480 96 W N 1.944 123.363 121.300 0.199 0.000 2.882 96 W HA 0.582 5.242 4.660 0.000 0.000 0.345 96 W C 0.150 176.766 176.519 0.161 0.000 1.125 96 W CA -1.025 56.416 57.345 0.159 0.000 1.167 96 W CB 1.110 30.599 29.460 0.048 0.000 1.431 96 W HN 0.432 nan 8.180 nan 0.000 0.543 97 E N 0.656 121.050 120.200 0.323 0.000 2.414 97 E HA 0.364 4.714 4.350 0.000 0.000 0.263 97 E C 1.053 177.612 176.600 -0.069 0.000 1.000 97 E CA 1.941 58.356 56.400 0.025 0.000 0.914 97 E CB 0.444 30.158 29.700 0.022 0.000 0.948 97 E HN 0.687 nan 8.360 nan 0.000 0.444 98 G N 2.818 111.437 108.800 -0.302 0.000 2.232 98 G HA2 -0.330 3.630 3.960 0.000 0.000 0.226 98 G HA3 -0.330 3.630 3.960 0.000 0.000 0.226 98 G C 1.001 175.809 174.900 -0.154 0.000 0.996 98 G CA 0.787 45.762 45.100 -0.207 0.000 0.626 98 G HN 0.841 nan 8.290 nan 0.000 0.509 99 T N -1.170 113.336 114.554 -0.080 0.000 3.067 99 T HA 0.527 4.877 4.350 0.000 0.000 0.257 99 T C 0.739 175.509 174.700 0.117 0.000 1.105 99 T CA 1.054 63.199 62.100 0.074 0.000 1.104 99 T CB -0.191 68.819 68.868 0.237 0.000 0.925 99 T HN 1.363 nan 8.240 nan 0.000 0.498 100 F N 0.060 120.017 119.950 0.011 0.000 2.588 100 F HA 0.682 5.209 4.527 0.000 0.000 0.314 100 F C -0.778 174.992 175.800 -0.049 0.000 1.069 100 F CA -2.077 55.911 58.000 -0.020 0.000 0.931 100 F CB 1.144 40.136 39.000 -0.014 0.000 1.260 100 F HN -0.107 nan 8.300 nan 0.000 0.465 101 N N 2.855 121.615 118.700 0.100 0.000 2.527 101 N HA 0.266 5.006 4.740 0.000 0.000 0.236 101 N C 0.607 176.183 175.510 0.110 0.000 0.999 101 N CA -0.528 52.512 53.050 -0.016 0.000 0.935 101 N CB 0.895 39.283 38.487 -0.166 0.000 1.132 101 N HN 0.832 nan 8.380 nan 0.000 0.511 102 I N 3.268 123.941 120.570 0.172 0.000 2.567 102 I HA -0.189 3.982 4.170 0.000 0.000 0.257 102 I C 1.157 177.325 176.117 0.084 0.000 1.184 102 I CA 1.365 62.776 61.300 0.184 0.000 1.451 102 I CB -0.105 37.962 38.000 0.112 0.000 1.089 102 I HN 0.665 nan 8.210 nan 0.000 0.441 103 D N 0.315 120.734 120.400 0.031 0.000 2.117 103 D HA -0.134 4.506 4.640 0.000 0.000 0.198 103 D C 2.327 178.640 176.300 0.022 0.000 0.982 103 D CA 1.583 55.599 54.000 0.027 0.000 0.828 103 D CB -0.133 40.677 40.800 0.016 0.000 0.967 103 D HN 0.385 nan 8.370 nan 0.000 0.464 104 I N 0.771 121.318 120.570 -0.039 0.000 2.202 104 I HA -0.225 3.946 4.170 0.000 0.000 0.242 104 I C 2.464 178.602 176.117 0.034 0.000 1.091 104 I CA 0.716 61.986 61.300 -0.050 0.000 1.368 104 I CB -0.197 37.700 38.000 -0.172 0.000 1.058 104 I HN -0.050 nan 8.210 nan 0.000 0.410 105 L N 0.280 121.549 121.223 0.076 0.000 2.083 105 L HA -0.215 4.125 4.340 0.000 0.000 0.209 105 L C 2.136 179.165 176.870 0.264 0.000 1.083 105 L CA 1.692 56.635 54.840 0.172 0.000 0.752 105 L CB -0.859 41.276 42.059 0.127 0.000 0.899 105 L HN 0.327 nan 8.230 nan 0.000 0.433 106 N N -0.578 118.239 118.700 0.196 0.000 2.104 106 N HA -0.195 4.545 4.740 0.000 0.000 0.190 106 N C 1.828 177.487 175.510 0.247 0.000 1.024 106 N CA 0.896 54.109 53.050 0.272 0.000 0.853 106 N CB 0.089 38.690 38.487 0.190 0.000 1.008 106 N HN 0.292 nan 8.380 nan 0.000 0.424 107 E N 1.170 121.452 120.200 0.137 0.000 2.051 107 E HA -0.207 4.143 4.350 0.000 0.000 0.192 107 E C 1.985 178.627 176.600 0.070 0.000 0.991 107 E CA 1.162 57.613 56.400 0.085 0.000 0.799 107 E CB -0.223 29.507 29.700 0.050 0.000 0.748 107 E HN 0.494 nan 8.360 nan 0.000 0.449 108 Q N -0.558 119.269 119.800 0.045 0.000 2.061 108 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 108 Q C 2.145 178.062 176.000 -0.138 0.000 0.984 108 Q CA 1.524 57.275 55.803 -0.087 0.000 0.846 108 Q CB -0.251 28.381 28.738 -0.178 0.000 0.902 108 Q HN 0.245 nan 8.270 nan 0.000 0.421 109 F N 0.016 119.985 119.950 0.033 0.000 2.293 109 F HA -0.056 4.471 4.527 0.000 0.000 0.297 109 F C 2.405 178.283 175.800 0.131 0.000 1.089 109 F CA 0.595 58.624 58.000 0.047 0.000 1.377 109 F CB 0.065 39.018 39.000 -0.079 0.000 1.051 109 F HN -0.079 nan 8.300 nan 0.000 0.511 110 R N 0.448 121.144 120.500 0.327 0.000 2.092 110 R HA -0.034 4.307 4.340 0.000 0.000 0.231 110 R C 2.170 178.529 176.300 0.099 0.000 1.119 110 R CA 0.885 57.100 56.100 0.192 0.000 0.970 110 R CB -1.110 29.232 30.300 0.069 0.000 0.864 110 R HN 0.339 nan 8.270 nan 0.000 0.440 111 L N 0.734 121.992 121.223 0.057 0.000 2.353 111 L HA -0.137 4.203 4.340 0.000 0.000 0.220 111 L C 1.677 178.551 176.870 0.007 0.000 1.133 111 L CA 1.100 55.947 54.840 0.011 0.000 0.798 111 L CB -0.173 41.868 42.059 -0.029 0.000 0.922 111 L HN 0.188 nan 8.230 nan 0.000 0.445 112 Q N -0.673 119.144 119.800 0.028 0.000 2.282 112 Q HA 0.041 4.381 4.340 0.000 0.000 0.206 112 Q C 0.087 176.140 176.000 0.088 0.000 0.878 112 Q CA -0.163 55.660 55.803 0.034 0.000 0.944 112 Q CB 0.300 29.040 28.738 0.004 0.000 1.100 112 Q HN 0.394 nan 8.270 nan 0.000 0.509 113 N N 1.506 120.269 118.700 0.106 0.000 2.714 113 N HA -0.142 4.598 4.740 0.000 0.000 0.252 113 N C -1.124 174.477 175.510 0.151 0.000 1.014 113 N CA -0.115 53.003 53.050 0.113 0.000 0.735 113 N CB -0.320 38.214 38.487 0.078 0.000 0.924 113 N HN 0.113 nan 8.380 nan 0.000 0.540 114 T N 1.336 116.023 114.554 0.222 0.000 2.888 114 T HA 0.105 4.455 4.350 0.000 0.000 0.301 114 T C 0.313 175.140 174.700 0.211 0.000 1.001 114 T CA 0.353 62.611 62.100 0.264 0.000 1.147 114 T CB 1.139 70.238 68.868 0.386 0.000 0.931 114 T HN 0.121 nan 8.240 nan 0.000 0.541 115 T N 4.152 118.826 114.554 0.200 0.000 2.792 115 T HA 0.552 4.902 4.350 0.000 0.000 0.280 115 T C -0.183 174.635 174.700 0.196 0.000 0.990 115 T CA -0.526 61.675 62.100 0.169 0.000 0.960 115 T CB 0.520 69.486 68.868 0.163 0.000 0.939 115 T HN 0.306 nan 8.240 nan 0.000 0.439 116 I N 2.526 123.183 120.570 0.145 0.000 2.378 116 I HA 0.543 4.714 4.170 0.000 0.000 0.291 116 I C 0.849 177.090 176.117 0.208 0.000 0.992 116 I CA -0.343 61.056 61.300 0.165 0.000 1.154 116 I CB 1.604 39.619 38.000 0.025 0.000 1.315 116 I HN 0.698 nan 8.210 nan 0.000 0.448 117 G N 5.798 114.745 108.800 0.244 0.000 2.348 117 G HA2 0.602 4.563 3.960 0.000 0.000 0.312 117 G HA3 0.602 4.563 3.960 0.000 0.000 0.312 117 G C -1.350 173.693 174.900 0.238 0.000 1.126 117 G CA -0.370 44.917 45.100 0.313 0.000 0.865 117 G HN 0.452 nan 8.290 nan 0.000 0.474 118 L N 2.764 124.130 121.223 0.239 0.000 2.343 118 L HA 0.655 4.995 4.340 0.000 0.000 0.278 118 L C 0.454 177.469 176.870 0.242 0.000 0.996 118 L CA -0.529 54.389 54.840 0.131 0.000 0.831 118 L CB 1.790 43.801 42.059 -0.080 0.000 1.232 118 L HN 0.610 nan 8.230 nan 0.000 0.413 119 T N 2.752 117.403 114.554 0.162 0.000 2.859 119 T HA 0.826 5.176 4.350 0.000 0.000 0.281 119 T C -0.373 174.414 174.700 0.144 0.000 1.005 119 T CA -0.404 61.833 62.100 0.228 0.000 1.025 119 T CB 1.513 70.538 68.868 0.262 0.000 0.977 119 T HN 0.851 nan 8.240 nan 0.000 0.458 120 V N -0.147 119.832 119.914 0.109 0.000 2.932 120 V HA 0.804 4.924 4.120 0.000 0.000 0.307 120 V C -1.580 174.511 176.094 -0.005 0.000 1.147 120 V CA -1.394 60.907 62.300 0.002 0.000 0.951 120 V CB 1.519 33.154 31.823 -0.314 0.000 1.031 120 V HN 0.826 nan 8.190 nan 0.000 0.426 121 F N 2.504 122.435 119.950 -0.032 0.000 2.411 121 F HA 0.864 5.391 4.527 0.000 0.000 0.352 121 F C 0.616 176.374 175.800 -0.070 0.000 1.123 121 F CA -0.338 57.666 58.000 0.007 0.000 1.044 121 F CB 2.107 41.075 39.000 -0.054 0.000 1.135 121 F HN 0.913 nan 8.300 nan 0.000 0.461 122 A N 5.823 128.702 122.820 0.098 0.000 2.483 122 A HA 0.717 5.037 4.320 0.000 0.000 0.308 122 A C -0.967 176.711 177.584 0.156 0.000 1.291 122 A CA -0.461 51.641 52.037 0.108 0.000 0.774 122 A CB -0.054 18.985 19.000 0.066 0.000 1.134 122 A HN 0.504 nan 8.150 nan 0.000 0.471 123 I N 1.708 122.403 120.570 0.209 0.000 2.525 123 I HA 0.415 4.585 4.170 0.000 0.000 0.301 123 I C 0.866 177.127 176.117 0.240 0.000 0.992 123 I CA -0.347 61.071 61.300 0.197 0.000 1.162 123 I CB 1.234 39.336 38.000 0.170 0.000 1.332 123 I HN 0.915 nan 8.210 nan 0.000 0.458 124 K N 3.086 123.575 120.400 0.148 0.000 1.824 124 K HA -0.325 3.995 4.320 0.000 0.000 0.120 124 K C 1.306 177.957 176.600 0.085 0.000 1.268 124 K CA 2.100 58.449 56.287 0.104 0.000 0.420 124 K CB -0.886 31.674 32.500 0.100 0.000 0.586 124 K HN 0.791 nan 8.250 nan 0.000 0.907 125 K N 0.597 121.007 120.400 0.016 0.000 2.360 125 K HA -0.138 4.182 4.320 0.000 0.000 0.201 125 K C 1.810 178.410 176.600 -0.001 0.000 1.046 125 K CA 2.057 58.313 56.287 -0.050 0.000 0.945 125 K CB -0.228 32.189 32.500 -0.138 0.000 0.750 125 K HN 0.400 nan 8.250 nan 0.000 0.464 126 Y N 1.832 122.245 120.300 0.188 0.000 2.574 126 Y HA -0.110 4.440 4.550 0.000 0.000 0.294 126 Y C 2.289 178.348 175.900 0.265 0.000 1.142 126 Y CA 0.721 59.005 58.100 0.307 0.000 1.314 126 Y CB -0.217 38.323 38.460 0.134 0.000 0.991 126 Y HN 0.057 nan 8.280 nan 0.000 0.555 127 V N -2.782 117.278 119.914 0.243 0.000 2.759 127 V HA -0.165 3.955 4.120 0.000 0.000 0.256 127 V C 2.201 178.352 176.094 0.095 0.000 1.080 127 V CA 1.400 63.785 62.300 0.141 0.000 1.101 127 V CB -1.301 30.566 31.823 0.073 0.000 0.698 127 V HN 0.274 nan 8.190 nan 0.000 0.477 128 A N -0.188 122.654 122.820 0.037 0.000 2.121 128 A HA 0.080 4.400 4.320 0.000 0.000 0.218 128 A C 1.784 179.249 177.584 -0.198 0.000 1.154 128 A CA 1.494 53.449 52.037 -0.137 0.000 0.679 128 A CB -0.808 18.013 19.000 -0.297 0.000 0.795 128 A HN 0.606 nan 8.150 nan 0.000 0.458 129 F N -0.701 119.282 119.950 0.054 0.000 2.743 129 F HA 0.193 4.720 4.527 0.000 0.000 0.297 129 F C 1.741 177.601 175.800 0.101 0.000 1.131 129 F CA 0.084 58.131 58.000 0.079 0.000 1.426 129 F CB -0.224 38.838 39.000 0.103 0.000 1.116 129 F HN 0.086 nan 8.300 nan 0.000 0.583 130 L N 0.257 121.607 121.223 0.212 0.000 2.012 130 L HA -0.275 4.065 4.340 0.000 0.000 0.210 130 L C 2.627 179.598 176.870 0.169 0.000 1.073 130 L CA 1.600 56.537 54.840 0.162 0.000 0.748 130 L CB -0.539 41.562 42.059 0.070 0.000 0.891 130 L HN 0.104 nan 8.230 nan 0.000 0.431 131 K N 0.227 120.686 120.400 0.098 0.000 2.009 131 K HA -0.265 4.055 4.320 0.000 0.000 0.210 131 K C 2.144 178.804 176.600 0.100 0.000 1.049 131 K CA 1.814 58.141 56.287 0.066 0.000 0.929 131 K CB -0.232 32.283 32.500 0.025 0.000 0.714 131 K HN 0.070 nan 8.250 nan 0.000 0.440 132 L N 0.646 121.948 121.223 0.133 0.000 2.093 132 L HA -0.084 4.257 4.340 0.000 0.000 0.208 132 L C 2.030 179.029 176.870 0.214 0.000 1.085 132 L CA 1.504 56.435 54.840 0.150 0.000 0.755 132 L CB -0.657 41.494 42.059 0.153 0.000 0.904 132 L HN 0.284 nan 8.230 nan 0.000 0.435 133 F N -0.326 119.710 119.950 0.143 0.000 2.069 133 F HA -0.246 4.281 4.527 0.000 0.000 0.298 133 F C 2.058 177.959 175.800 0.168 0.000 1.113 133 F CA 2.044 60.161 58.000 0.195 0.000 1.214 133 F CB -0.296 38.801 39.000 0.163 0.000 0.978 133 F HN 0.035 nan 8.300 nan 0.000 0.474 134 L N 0.008 121.336 121.223 0.174 0.000 2.056 134 L HA -0.187 4.153 4.340 0.000 0.000 0.207 134 L C 2.421 179.220 176.870 -0.117 0.000 1.078 134 L CA 1.654 56.431 54.840 -0.106 0.000 0.749 134 L CB -0.870 41.099 42.059 -0.149 0.000 0.901 134 L HN 0.195 nan 8.230 nan 0.000 0.433 135 E N -0.153 120.032 120.200 -0.025 0.000 2.085 135 E HA -0.221 4.129 4.350 0.000 0.000 0.194 135 E C 2.145 178.744 176.600 -0.003 0.000 0.994 135 E CA 1.994 58.386 56.400 -0.013 0.000 0.801 135 E CB -0.170 29.540 29.700 0.017 0.000 0.743 135 E HN 0.609 nan 8.360 nan 0.000 0.453 136 T N -0.977 113.610 114.554 0.056 0.000 2.904 136 T HA 0.057 4.407 4.350 0.000 0.000 0.267 136 T C 2.066 176.792 174.700 0.043 0.000 1.059 136 T CA 0.811 62.999 62.100 0.146 0.000 1.137 136 T CB -0.074 68.979 68.868 0.309 0.000 0.879 136 T HN 0.146 nan 8.240 nan 0.000 0.467 137 A N 1.859 124.586 122.820 -0.155 0.000 1.930 137 A HA -0.060 4.261 4.320 0.000 0.000 0.217 137 A C 2.428 179.892 177.584 -0.200 0.000 1.175 137 A CA 1.209 52.916 52.037 -0.551 0.000 0.627 137 A CB -0.509 18.193 19.000 -0.498 0.000 0.815 137 A HN 0.405 nan 8.150 nan 0.000 0.443 138 E N 0.128 120.286 120.200 -0.069 0.000 2.204 138 E HA -0.134 4.216 4.350 0.000 0.000 0.195 138 E C 1.583 178.124 176.600 -0.099 0.000 0.990 138 E CA 0.872 57.261 56.400 -0.019 0.000 0.821 138 E CB -0.089 29.604 29.700 -0.012 0.000 0.750 138 E HN 0.457 nan 8.360 nan 0.000 0.477 139 K N -0.435 119.859 120.400 -0.178 0.000 2.262 139 K HA 0.024 4.344 4.320 0.000 0.000 0.200 139 K C 1.455 177.752 176.600 -0.505 0.000 1.049 139 K CA 0.688 56.766 56.287 -0.349 0.000 0.979 139 K CB 0.260 32.480 32.500 -0.467 0.000 0.773 139 K HN 0.281 nan 8.250 nan 0.000 0.474 140 H N -2.269 116.745 119.070 -0.094 0.000 3.457 140 H HA 0.133 4.689 4.556 0.000 0.000 0.255 140 H C -0.467 174.714 175.328 -0.246 0.000 1.082 140 H CA -0.432 55.555 56.048 -0.102 0.000 1.189 140 H CB 0.428 30.207 29.762 0.029 0.000 1.511 140 H HN -0.056 nan 8.280 nan 0.000 0.527 141 F N 3.493 123.153 119.950 -0.482 0.000 2.371 141 F HA 0.260 4.787 4.527 0.000 0.000 0.363 141 F C 0.702 176.301 175.800 -0.336 0.000 1.122 141 F CA -0.714 56.950 58.000 -0.561 0.000 1.129 141 F CB 0.450 38.899 39.000 -0.917 0.000 1.173 141 F HN -0.051 nan 8.300 nan 0.000 0.489 142 M N 4.824 123.912 119.600 -0.853 0.000 2.333 142 M HA -0.188 4.293 4.480 0.000 0.000 0.199 142 M C -0.471 175.708 176.300 -0.202 0.000 0.376 142 M CA 0.355 55.280 55.300 -0.624 0.000 0.440 142 M CB -2.895 29.168 32.600 -0.896 0.000 1.506 142 M HN 0.164 nan 8.290 nan 0.000 0.889 143 V N 0.429 120.260 119.914 -0.137 0.000 2.557 143 V HA 0.351 4.471 4.120 0.000 0.000 0.301 143 V C 1.706 177.776 176.094 -0.040 0.000 1.026 143 V CA 1.548 63.809 62.300 -0.064 0.000 1.137 143 V CB 0.647 32.444 31.823 -0.044 0.000 0.917 143 V HN 0.947 nan 8.190 nan 0.000 0.484 144 G N 3.711 112.453 108.800 -0.096 0.000 2.232 144 G HA2 -0.175 3.785 3.960 0.000 0.000 0.226 144 G HA3 -0.175 3.785 3.960 0.000 0.000 0.226 144 G C -0.056 174.625 174.900 -0.365 0.000 0.996 144 G CA 0.122 45.094 45.100 -0.213 0.000 0.626 144 G HN 0.794 nan 8.290 nan 0.000 0.509 145 H N -0.074 118.942 119.070 -0.091 0.000 2.615 145 H HA 0.748 5.304 4.556 0.000 0.000 0.346 145 H C 0.572 175.854 175.328 -0.077 0.000 1.200 145 H CA -0.742 55.258 56.048 -0.080 0.000 1.264 145 H CB 0.703 30.389 29.762 -0.126 0.000 1.699 145 H HN 0.181 nan 8.280 nan 0.000 0.567 146 R N 0.966 121.520 120.500 0.089 0.000 2.316 146 R HA 0.338 4.678 4.340 0.000 0.000 0.314 146 R C -1.018 175.295 176.300 0.023 0.000 1.069 146 R CA -0.243 55.881 56.100 0.040 0.000 0.959 146 R CB 0.416 30.754 30.300 0.064 0.000 0.987 146 R HN 0.197 nan 8.270 nan 0.000 0.446 147 V N 3.025 122.916 119.914 -0.038 0.000 2.656 147 V HA 0.228 4.349 4.120 0.000 0.000 0.307 147 V C -0.746 175.276 176.094 -0.121 0.000 1.051 147 V CA -0.780 61.463 62.300 -0.095 0.000 0.893 147 V CB 1.827 33.509 31.823 -0.234 0.000 0.999 147 V HN 0.777 nan 8.190 nan 0.000 0.426 148 H N 3.548 122.511 119.070 -0.179 0.000 2.800 148 H HA 0.540 5.096 4.556 0.000 0.000 0.322 148 H C -1.465 173.677 175.328 -0.311 0.000 0.979 148 H CA -0.582 55.328 56.048 -0.230 0.000 1.277 148 H CB 0.919 30.605 29.762 -0.127 0.000 1.484 148 H HN 0.627 nan 8.280 nan 0.000 0.512 149 Y N 3.942 124.265 120.300 0.038 0.000 2.304 149 Y HA 0.161 4.711 4.550 0.000 0.000 0.328 149 Y C -0.686 175.083 175.900 -0.217 0.000 1.123 149 Y CA -0.387 57.707 58.100 -0.010 0.000 1.218 149 Y CB 0.707 39.174 38.460 0.011 0.000 1.207 149 Y HN 0.568 nan 8.280 nan 0.000 0.495 150 Y N 1.684 122.073 120.300 0.148 0.000 2.376 150 Y HA 0.469 5.019 4.550 0.000 0.000 0.326 150 Y C -0.726 174.961 175.900 -0.355 0.000 0.970 150 Y CA -1.084 56.912 58.100 -0.174 0.000 1.248 150 Y CB 1.204 39.581 38.460 -0.139 0.000 1.117 150 Y HN 0.247 nan 8.280 nan 0.000 0.476 151 V N 5.271 124.991 119.914 -0.324 0.000 2.333 151 V HA 0.277 4.397 4.120 0.000 0.000 0.274 151 V C -0.559 175.221 176.094 -0.524 0.000 1.028 151 V CA -0.799 61.312 62.300 -0.316 0.000 0.851 151 V CB 0.007 31.725 31.823 -0.175 0.000 1.000 151 V HN 0.475 nan 8.190 nan 0.000 0.456 152 F N 3.426 123.125 119.950 -0.418 0.000 2.404 152 F HA 0.611 5.138 4.527 0.000 0.000 0.358 152 F C 0.647 176.289 175.800 -0.265 0.000 1.120 152 F CA 0.077 57.786 58.000 -0.484 0.000 1.144 152 F CB 1.632 39.989 39.000 -1.071 0.000 1.133 152 F HN 0.456 nan 8.300 nan 0.000 0.495 153 T N 0.972 115.518 114.554 -0.014 0.000 2.843 153 T HA 0.248 4.599 4.350 0.000 0.000 0.302 153 T C -0.017 174.708 174.700 0.041 0.000 1.232 153 T CA -0.737 61.381 62.100 0.029 0.000 1.009 153 T CB 1.267 70.134 68.868 -0.002 0.000 1.254 153 T HN 0.588 nan 8.240 nan 0.000 0.504 154 D N 1.145 121.580 120.400 0.058 0.000 2.349 154 D HA 0.095 4.736 4.640 0.000 0.000 0.214 154 D C 0.315 176.634 176.300 0.032 0.000 1.063 154 D CA 0.233 54.262 54.000 0.049 0.000 0.847 154 D CB 0.241 41.078 40.800 0.061 0.000 0.933 154 D HN 0.571 nan 8.370 nan 0.000 0.513 155 Q N 0.891 120.706 119.800 0.025 0.000 3.075 155 Q HA 0.206 4.546 4.340 0.000 0.000 0.318 155 Q C -1.989 174.010 176.000 -0.001 0.000 0.907 155 Q CA -1.535 54.276 55.803 0.014 0.000 0.882 155 Q CB 1.960 30.710 28.738 0.020 0.000 1.386 155 Q HN 0.040 nan 8.270 nan 0.000 0.408 156 P HA -0.253 nan 4.420 nan 0.000 0.216 156 P C 0.907 178.194 177.300 -0.022 0.000 1.150 156 P CA 1.463 64.547 63.100 -0.026 0.000 0.843 156 P CB 0.369 32.052 31.700 -0.028 0.000 0.787 157 A N -0.166 122.646 122.820 -0.014 0.000 2.168 157 A HA 0.210 4.530 4.320 0.000 0.000 0.215 157 A C 2.228 179.804 177.584 -0.013 0.000 1.152 157 A CA 1.231 53.260 52.037 -0.013 0.000 0.716 157 A CB -0.976 18.019 19.000 -0.009 0.000 0.794 157 A HN 0.260 nan 8.150 nan 0.000 0.465 158 A N -0.625 122.189 122.820 -0.010 0.000 2.275 158 A HA 0.442 4.762 4.320 0.000 0.000 0.212 158 A C 0.648 178.225 177.584 -0.011 0.000 1.201 158 A CA -0.010 52.022 52.037 -0.009 0.000 0.843 158 A CB -0.194 18.805 19.000 -0.001 0.000 0.873 158 A HN 0.191 nan 8.150 nan 0.000 0.492 159 V N 3.683 123.586 119.914 -0.018 0.000 2.485 159 V HA 0.140 4.260 4.120 0.000 0.000 0.287 159 V C -1.714 174.365 176.094 -0.025 0.000 1.022 159 V CA -1.240 61.046 62.300 -0.024 0.000 1.067 159 V CB 0.303 32.101 31.823 -0.041 0.000 0.967 159 V HN 0.435 nan 8.190 nan 0.000 0.479 160 P HA 0.159 nan 4.420 nan 0.000 0.269 160 P C -0.608 176.673 177.300 -0.031 0.000 1.209 160 P CA -0.595 62.492 63.100 -0.022 0.000 0.776 160 P CB 0.505 32.196 31.700 -0.014 0.000 0.876 161 R N 1.245 121.728 120.500 -0.028 0.000 2.325 161 R HA 0.422 4.763 4.340 0.000 0.000 0.323 161 R C -0.439 175.841 176.300 -0.034 0.000 1.177 161 R CA -0.715 55.366 56.100 -0.032 0.000 1.018 161 R CB -0.395 29.890 30.300 -0.025 0.000 1.070 161 R HN 0.092 nan 8.270 nan 0.000 0.495 162 V N 3.108 122.994 119.914 -0.047 0.000 2.481 162 V HA 0.174 4.294 4.120 0.000 0.000 0.286 162 V C 0.438 176.505 176.094 -0.044 0.000 1.042 162 V CA -0.620 61.650 62.300 -0.050 0.000 0.928 162 V CB 1.831 33.606 31.823 -0.081 0.000 0.986 162 V HN 0.763 nan 8.190 nan 0.000 0.462 163 T N 7.086 121.621 114.554 -0.031 0.000 2.779 163 T HA 0.432 4.782 4.350 0.000 0.000 0.296 163 T C -0.124 174.567 174.700 -0.015 0.000 0.938 163 T CA 0.045 62.132 62.100 -0.022 0.000 1.119 163 T CB -0.057 68.800 68.868 -0.017 0.000 0.891 163 T HN 0.332 nan 8.240 nan 0.000 0.526 164 L N 2.452 123.673 121.223 -0.003 0.000 2.331 164 L HA 0.636 4.976 4.340 0.000 0.000 0.275 164 L C 1.238 178.116 176.870 0.015 0.000 1.022 164 L CA -1.176 53.679 54.840 0.025 0.000 0.812 164 L CB 1.199 43.291 42.059 0.055 0.000 1.257 164 L HN 0.695 nan 8.230 nan 0.000 0.435 165 G N 0.115 108.927 108.800 0.020 0.000 2.634 165 G HA2 0.210 4.170 3.960 0.000 0.000 0.255 165 G HA3 0.210 4.170 3.960 0.000 0.000 0.255 165 G C -0.075 174.822 174.900 -0.005 0.000 1.205 165 G CA -0.242 44.858 45.100 -0.000 0.000 0.884 165 G HN 0.515 nan 8.290 nan 0.000 0.549 166 T N -1.219 113.326 114.554 -0.015 0.000 2.932 166 T HA 0.395 4.745 4.350 0.000 0.000 0.312 166 T C 1.606 176.292 174.700 -0.024 0.000 1.071 166 T CA 1.693 63.781 62.100 -0.019 0.000 1.128 166 T CB 0.040 68.896 68.868 -0.021 0.000 0.984 166 T HN 2.046 nan 8.240 nan 0.000 0.549 167 G N 3.699 112.484 108.800 -0.026 0.000 2.148 167 G HA2 -0.223 3.737 3.960 0.000 0.000 0.254 167 G HA3 -0.223 3.737 3.960 0.000 0.000 0.254 167 G C 0.069 174.946 174.900 -0.038 0.000 0.981 167 G CA 0.374 45.457 45.100 -0.029 0.000 0.670 167 G HN 0.861 nan 8.290 nan 0.000 0.528 168 R N 0.094 120.572 120.500 -0.036 0.000 2.621 168 R HA 0.637 4.977 4.340 0.000 0.000 0.292 168 R C 0.073 176.349 176.300 -0.041 0.000 0.969 168 R CA -0.670 55.407 56.100 -0.039 0.000 0.887 168 R CB 1.512 31.824 30.300 0.019 0.000 1.180 168 R HN 0.570 nan 8.270 nan 0.000 0.450 169 Q N 2.445 122.182 119.800 -0.104 0.000 2.495 169 Q HA 0.586 4.926 4.340 0.000 0.000 0.287 169 Q C -1.434 174.522 176.000 -0.074 0.000 1.078 169 Q CA -1.145 54.562 55.803 -0.159 0.000 0.793 169 Q CB 2.258 30.771 28.738 -0.373 0.000 1.459 169 Q HN 0.313 nan 8.270 nan 0.000 0.422 170 L N 1.166 122.354 121.223 -0.058 0.000 2.410 170 L HA 0.629 4.970 4.340 0.000 0.000 0.270 170 L C -1.576 175.266 176.870 -0.047 0.000 0.983 170 L CA -0.230 54.623 54.840 0.022 0.000 0.822 170 L CB 2.218 44.286 42.059 0.017 0.000 1.285 170 L HN 0.865 nan 8.230 nan 0.000 0.409 171 S N 3.724 119.397 115.700 -0.046 0.000 2.478 171 S HA 0.628 5.098 4.470 0.000 0.000 0.312 171 S C -0.485 174.016 174.600 -0.164 0.000 1.094 171 S CA -0.431 57.733 58.200 -0.060 0.000 1.081 171 S CB 1.962 65.178 63.200 0.027 0.000 1.007 171 S HN 0.419 nan 8.310 nan 0.000 0.475 172 V N 5.108 124.930 119.914 -0.153 0.000 2.370 172 V HA 0.439 4.559 4.120 0.000 0.000 0.279 172 V C -0.492 175.454 176.094 -0.246 0.000 1.029 172 V CA -0.476 61.704 62.300 -0.200 0.000 0.870 172 V CB 0.786 32.535 31.823 -0.123 0.000 0.984 172 V HN 0.704 nan 8.190 nan 0.000 0.451 173 L N 4.519 125.506 121.223 -0.393 0.000 2.325 173 L HA 0.549 4.889 4.340 0.000 0.000 0.281 173 L C 0.157 176.919 176.870 -0.181 0.000 1.004 173 L CA -0.368 54.253 54.840 -0.367 0.000 0.823 173 L CB 1.865 43.478 42.059 -0.742 0.000 1.236 173 L HN 0.641 nan 8.230 nan 0.000 0.415 174 E N 3.012 123.166 120.200 -0.076 0.000 2.338 174 E HA 0.440 4.790 4.350 0.000 0.000 0.272 174 E C -0.698 175.928 176.600 0.043 0.000 1.029 174 E CA -0.582 55.811 56.400 -0.011 0.000 0.872 174 E CB 1.395 31.093 29.700 -0.004 0.000 1.015 174 E HN 0.429 nan 8.360 nan 0.000 0.417 196 C N 3.301 122.416 119.300 -0.309 0.000 2.610 196 C HA 0.162 4.622 4.460 0.000 0.000 0.382 196 C C 1.598 176.058 174.990 -0.883 0.000 1.287 196 C CA 0.509 59.260 59.018 -0.445 0.000 1.640 196 C CB -1.147 26.397 27.740 -0.327 0.000 2.335 196 C HN 0.854 nan 8.230 nan 0.000 0.577 197 E N 3.350 123.237 120.200 -0.521 0.000 2.333 197 E HA -0.247 4.103 4.350 0.000 0.000 0.198 197 E C 1.860 178.250 176.600 -0.350 0.000 1.007 197 E CA 0.763 56.884 56.400 -0.465 0.000 0.845 197 E CB -0.116 29.562 29.700 -0.036 0.000 0.766 197 E HN 0.709 nan 8.360 nan 0.000 0.507 198 R N 1.943 122.264 120.500 -0.298 0.000 2.237 198 R HA -0.063 4.278 4.340 0.000 0.000 0.219 198 R C 2.152 178.321 176.300 -0.219 0.000 1.080 198 R CA 1.410 57.402 56.100 -0.181 0.000 0.995 198 R CB -0.440 29.776 30.300 -0.140 0.000 0.875 198 R HN 0.295 nan 8.270 nan 0.000 0.462 199 R N -0.852 119.384 120.500 -0.441 0.000 2.092 199 R HA -0.096 4.244 4.340 0.000 0.000 0.231 199 R C 1.696 177.873 176.300 -0.206 0.000 1.119 199 R CA 1.574 57.436 56.100 -0.397 0.000 0.970 199 R CB -0.360 29.518 30.300 -0.704 0.000 0.864 199 R HN 0.326 nan 8.270 nan 0.000 0.440 200 F N 0.788 120.596 119.950 -0.236 0.000 2.126 200 F HA -0.230 4.297 4.527 0.000 0.000 0.299 200 F C 2.154 177.911 175.800 -0.071 0.000 1.096 200 F CA 0.740 58.651 58.000 -0.148 0.000 1.255 200 F CB -0.118 38.789 39.000 -0.154 0.000 0.997 200 F HN 0.029 nan 8.300 nan 0.000 0.479 201 L N -0.291 121.003 121.223 0.118 0.000 2.127 201 L HA -0.230 4.111 4.340 0.000 0.000 0.211 201 L C 2.380 179.277 176.870 0.044 0.000 1.089 201 L CA 1.648 56.521 54.840 0.054 0.000 0.757 201 L CB -0.613 41.456 42.059 0.016 0.000 0.899 201 L HN 0.202 nan 8.230 nan 0.000 0.434 202 S N -2.348 113.377 115.700 0.041 0.000 2.517 202 S HA 0.049 4.519 4.470 0.000 0.000 0.214 202 S C 1.468 176.122 174.600 0.090 0.000 0.991 202 S CA -0.180 58.048 58.200 0.046 0.000 0.906 202 S CB 0.202 63.414 63.200 0.021 0.000 0.789 202 S HN 0.437 nan 8.310 nan 0.000 0.513 203 E N 0.848 121.131 120.200 0.140 0.000 2.340 203 E HA 0.197 4.547 4.350 0.000 0.000 0.198 203 E C 0.426 177.171 176.600 0.242 0.000 0.961 203 E CA 0.454 56.986 56.400 0.219 0.000 0.905 203 E CB 1.160 31.045 29.700 0.308 0.000 0.884 203 E HN 0.550 nan 8.360 nan 0.000 0.491 204 V N -1.861 118.179 119.914 0.211 0.000 3.102 204 V HA 0.345 4.465 4.120 0.000 0.000 0.312 204 V C -0.238 175.906 176.094 0.084 0.000 1.135 204 V CA -0.846 61.565 62.300 0.184 0.000 1.022 204 V CB 2.199 34.161 31.823 0.231 0.000 1.056 204 V HN -0.187 nan 8.190 nan 0.000 0.436 205 D N -0.271 120.165 120.400 0.059 0.000 2.324 205 D HA 0.183 4.823 4.640 0.000 0.000 0.212 205 D C -0.448 175.633 176.300 -0.364 0.000 0.984 205 D CA 1.597 55.519 54.000 -0.130 0.000 0.885 205 D CB 0.443 41.199 40.800 -0.074 0.000 0.996 205 D HN 0.641 nan 8.370 nan 0.000 0.505 206 Y N -0.262 120.079 120.300 0.069 0.000 2.545 206 Y HA 0.499 5.049 4.550 0.000 0.000 0.348 206 Y C -0.270 175.645 175.900 0.024 0.000 1.002 206 Y CA -0.818 57.316 58.100 0.056 0.000 1.039 206 Y CB 2.189 40.693 38.460 0.072 0.000 1.271 206 Y HN -0.335 nan 8.280 nan 0.000 0.467 207 L N 2.924 124.232 121.223 0.142 0.000 2.362 207 L HA 0.714 5.054 4.340 0.000 0.000 0.275 207 L C -1.304 175.587 176.870 0.035 0.000 0.998 207 L CA -1.052 53.777 54.840 -0.019 0.000 0.820 207 L CB 1.877 43.789 42.059 -0.245 0.000 1.270 207 L HN 0.345 nan 8.230 nan 0.000 0.415 208 V N 1.971 121.920 119.914 0.058 0.000 2.448 208 V HA 0.363 4.483 4.120 0.000 0.000 0.295 208 V C -0.526 175.493 176.094 -0.125 0.000 1.025 208 V CA -0.570 61.787 62.300 0.094 0.000 0.859 208 V CB 1.744 33.758 31.823 0.317 0.000 0.988 208 V HN 0.819 nan 8.190 nan 0.000 0.431 209 C N 5.754 124.828 119.300 -0.376 0.000 2.281 209 C HA 0.835 5.295 4.460 0.000 0.000 0.323 209 C C 0.243 174.983 174.990 -0.416 0.000 1.270 209 C CA -0.790 57.930 59.018 -0.497 0.000 1.559 209 C CB 0.209 27.346 27.740 -1.004 0.000 2.239 209 C HN 0.799 nan 8.230 nan 0.000 0.488 210 V N -0.205 119.585 119.914 -0.206 0.000 3.158 210 V HA 0.723 4.843 4.120 0.000 0.000 0.311 210 V C -1.093 174.973 176.094 -0.046 0.000 1.181 210 V CA -0.562 61.669 62.300 -0.115 0.000 1.054 210 V CB 1.779 33.502 31.823 -0.166 0.000 1.085 210 V HN 0.570 nan 8.190 nan 0.000 0.446 211 D N 0.257 120.648 120.400 -0.014 0.000 2.264 211 D HA 0.425 5.065 4.640 0.000 0.000 0.249 211 D C 0.607 176.774 176.300 -0.222 0.000 1.070 211 D CA -0.021 53.901 54.000 -0.130 0.000 0.912 211 D CB 2.093 42.803 40.800 -0.151 0.000 1.193 211 D HN 0.473 nan 8.370 nan 0.000 0.427 212 V N 1.329 121.026 119.914 -0.362 0.000 2.788 212 V HA -0.100 4.020 4.120 0.000 0.000 0.251 212 V C 0.396 176.345 176.094 -0.241 0.000 1.068 212 V CA 0.881 62.882 62.300 -0.497 0.000 1.090 212 V CB -0.211 31.389 31.823 -0.372 0.000 0.710 212 V HN 0.537 nan 8.190 nan 0.000 0.467 213 D N 1.072 121.233 120.400 -0.398 0.000 2.934 213 D HA 0.140 4.781 4.640 0.000 0.000 0.237 213 D C 0.097 176.216 176.300 -0.302 0.000 1.158 213 D CA 0.191 53.794 54.000 -0.662 0.000 0.971 213 D CB -0.004 40.106 40.800 -1.151 0.000 1.123 213 D HN 0.303 nan 8.370 nan 0.000 0.467 214 M N 0.462 120.001 119.600 -0.100 0.000 2.755 214 M HA 0.412 4.892 4.480 0.000 0.000 0.273 214 M C -0.679 175.600 176.300 -0.033 0.000 1.278 214 M CA -0.586 54.555 55.300 -0.264 0.000 0.819 214 M CB 2.372 34.492 32.600 -0.801 0.000 1.694 214 M HN 0.202 nan 8.290 nan 0.000 0.460 215 E N 0.265 120.330 120.200 -0.226 0.000 2.372 215 E HA 0.648 4.998 4.350 0.000 0.000 0.279 215 E C -1.886 174.692 176.600 -0.036 0.000 0.946 215 E CA -0.673 55.727 56.400 -0.000 0.000 0.769 215 E CB 1.807 31.552 29.700 0.074 0.000 1.230 215 E HN 0.315 nan 8.360 nan 0.000 0.442 216 F N 1.286 121.345 119.950 0.183 0.000 2.396 216 F HA 0.423 4.950 4.527 0.000 0.000 0.343 216 F C 1.494 177.307 175.800 0.021 0.000 1.104 216 F CA -0.403 57.713 58.000 0.193 0.000 1.161 216 F CB 1.291 40.403 39.000 0.187 0.000 1.146 216 F HN 0.478 nan 8.300 nan 0.000 0.522 217 R N 0.093 120.558 120.500 -0.058 0.000 2.469 217 R HA 0.178 4.518 4.340 0.000 0.000 0.250 217 R C -0.579 175.353 176.300 -0.613 0.000 0.909 217 R CA -0.015 55.946 56.100 -0.232 0.000 1.050 217 R CB 0.602 30.831 30.300 -0.118 0.000 1.256 217 R HN 0.560 nan 8.270 nan 0.000 0.550 218 D N -1.117 118.862 120.400 -0.702 0.000 2.692 218 D HA 0.027 4.667 4.640 0.000 0.000 0.303 218 D C -1.435 174.789 176.300 -0.127 0.000 1.278 218 D CA -0.813 52.912 54.000 -0.457 0.000 0.852 218 D CB 0.991 41.706 40.800 -0.142 0.000 1.375 218 D HN -0.025 nan 8.370 nan 0.000 0.453 219 H N -0.158 118.940 119.070 0.047 0.000 3.167 219 H HA 0.313 4.869 4.556 0.000 0.000 0.306 219 H C -0.794 174.599 175.328 0.108 0.000 0.965 219 H CA 0.875 57.001 56.048 0.130 0.000 1.408 219 H CB 0.261 30.101 29.762 0.130 0.000 1.406 219 H HN -0.069 nan 8.280 nan 0.000 0.576 220 V N 6.270 125.948 119.914 -0.394 0.000 2.445 220 V HA 0.458 4.578 4.120 0.000 0.000 0.283 220 V C 0.623 176.361 176.094 -0.593 0.000 1.014 220 V CA 0.179 62.392 62.300 -0.146 0.000 0.852 220 V CB 1.202 33.234 31.823 0.349 0.000 1.021 220 V HN 1.043 nan 8.190 nan 0.000 0.435 221 G N 2.024 110.402 108.800 -0.704 0.000 3.262 221 G HA2 0.518 4.478 3.960 0.000 0.000 0.229 221 G HA3 0.518 4.478 3.960 0.000 0.000 0.229 221 G C 1.012 175.557 174.900 -0.591 0.000 1.280 221 G CA 0.230 44.947 45.100 -0.637 0.000 0.951 221 G HN 0.810 nan 8.290 nan 0.000 0.589 222 V N -0.353 119.163 119.914 -0.664 0.000 2.982 222 V HA -0.082 4.038 4.120 0.000 0.000 0.265 222 V C 2.245 177.804 176.094 -0.891 0.000 1.122 222 V CA 2.405 64.099 62.300 -1.010 0.000 1.143 222 V CB -0.741 30.298 31.823 -1.308 0.000 0.726 222 V HN 0.740 nan 8.190 nan 0.000 0.507 223 E N 2.722 122.523 120.200 -0.665 0.000 2.267 223 E HA -0.248 4.103 4.350 0.000 0.000 0.197 223 E C 2.011 178.199 176.600 -0.687 0.000 0.998 223 E CA 2.113 58.079 56.400 -0.723 0.000 0.830 223 E CB -0.660 28.256 29.700 -1.307 0.000 0.751 223 E HN 0.888 nan 8.360 nan 0.000 0.491 224 I N -1.469 118.649 120.570 -0.754 0.000 3.226 224 I HA 0.137 4.308 4.170 0.000 0.000 0.277 224 I C 0.862 176.488 176.117 -0.818 0.000 1.243 224 I CA -0.257 60.496 61.300 -0.911 0.000 1.459 224 I CB -0.101 37.242 38.000 -1.096 0.000 1.093 224 I HN -0.167 nan 8.210 nan 0.000 0.453 225 L N 2.328 123.108 121.223 -0.740 0.000 2.455 225 L HA 0.339 4.679 4.340 0.000 0.000 0.272 225 L C 0.284 176.988 176.870 -0.276 0.000 1.174 225 L CA 0.530 54.952 54.840 -0.696 0.000 0.869 225 L CB 0.546 41.827 42.059 -1.296 0.000 1.130 225 L HN 0.286 nan 8.230 nan 0.000 0.474 226 T N 2.176 116.738 114.554 0.013 0.000 2.722 226 T HA 0.243 4.593 4.350 0.000 0.000 0.314 226 T C -2.353 172.580 174.700 0.388 0.000 1.675 226 T CA -0.718 61.520 62.100 0.230 0.000 1.003 226 T CB 1.478 70.433 68.868 0.144 0.000 1.602 226 T HN 0.181 nan 8.240 nan 0.000 0.496 227 P HA 0.127 nan 4.420 nan 0.000 0.215 227 P C -0.283 177.137 177.300 0.200 0.000 1.153 227 P CA 0.779 64.021 63.100 0.236 0.000 0.853 227 P CB 0.166 31.963 31.700 0.161 0.000 0.788 228 L N -1.344 119.996 121.223 0.195 0.000 2.543 228 L HA 0.499 4.839 4.340 0.000 0.000 0.265 228 L C -1.530 175.441 176.870 0.169 0.000 0.945 228 L CA -1.194 53.718 54.840 0.120 0.000 0.869 228 L CB 0.993 43.105 42.059 0.088 0.000 1.294 228 L HN -0.145 nan 8.230 nan 0.000 0.405 229 F N 2.387 122.363 119.950 0.044 0.000 2.588 229 F HA 1.027 5.554 4.527 0.000 0.000 0.314 229 F C -0.059 175.720 175.800 -0.035 0.000 1.069 229 F CA -0.572 57.417 58.000 -0.018 0.000 0.931 229 F CB 1.658 40.599 39.000 -0.098 0.000 1.260 229 F HN 0.628 nan 8.300 nan 0.000 0.465 230 G N 0.280 109.163 108.800 0.139 0.000 2.569 230 G HA2 0.616 4.576 3.960 0.000 0.000 0.300 230 G HA3 0.616 4.576 3.960 0.000 0.000 0.300 230 G C -1.776 173.269 174.900 0.241 0.000 1.269 230 G CA -1.099 44.022 45.100 0.035 0.000 0.959 230 G HN 0.768 nan 8.290 nan 0.000 0.478 231 T N 1.072 115.783 114.554 0.262 0.000 2.841 231 T HA 0.420 4.771 4.350 0.000 0.000 0.283 231 T C 0.197 175.007 174.700 0.183 0.000 1.000 231 T CA -0.354 61.814 62.100 0.112 0.000 0.977 231 T CB 1.337 70.210 68.868 0.007 0.000 0.979 231 T HN 0.342 nan 8.240 nan 0.000 0.446 232 L N 3.287 124.532 121.223 0.037 0.000 2.462 232 L HA 0.179 4.520 4.340 0.000 0.000 0.272 232 L C 0.901 177.898 176.870 0.211 0.000 1.166 232 L CA -0.400 54.470 54.840 0.050 0.000 0.880 232 L CB -0.102 41.936 42.059 -0.036 0.000 1.142 232 L HN 0.718 nan 8.230 nan 0.000 0.473 233 H N 6.322 125.511 119.070 0.198 0.000 3.004 233 H HA 0.022 4.578 4.556 0.000 0.000 0.316 233 H C -1.350 174.188 175.328 0.349 0.000 1.014 233 H CA -1.085 55.139 56.048 0.293 0.000 1.454 233 H CB 1.074 31.112 29.762 0.460 0.000 1.472 233 H HN 0.369 nan 8.280 nan 0.000 0.571 234 P HA -0.122 nan 4.420 nan 0.000 0.225 234 P C 0.630 178.134 177.300 0.339 0.000 1.148 234 P CA 0.984 64.308 63.100 0.373 0.000 0.779 234 P CB 0.453 32.113 31.700 -0.066 0.000 0.780 235 S N -1.623 114.305 115.700 0.379 0.000 2.524 235 S HA 0.181 4.651 4.470 0.000 0.000 0.216 235 S C 0.759 174.994 174.600 -0.608 0.000 0.987 235 S CA 0.262 58.321 58.200 -0.235 0.000 0.909 235 S CB -0.370 62.511 63.200 -0.531 0.000 0.781 235 S HN 0.153 nan 8.310 nan 0.000 0.521 236 F N -0.404 119.594 119.950 0.080 0.000 2.781 236 F HA 0.262 4.790 4.527 0.000 0.000 0.322 236 F C 1.237 177.151 175.800 0.189 0.000 1.108 236 F CA -1.242 56.786 58.000 0.046 0.000 1.179 236 F CB -0.483 38.474 39.000 -0.071 0.000 1.072 236 F HN 0.227 nan 8.300 nan 0.000 0.545 237 Y N -0.517 120.001 120.300 0.364 0.000 2.384 237 Y HA 0.104 4.654 4.550 0.000 0.000 0.289 237 Y C 1.784 177.899 175.900 0.358 0.000 1.152 237 Y CA 1.256 59.570 58.100 0.356 0.000 1.258 237 Y CB -1.015 37.638 38.460 0.322 0.000 0.979 237 Y HN 0.014 nan 8.280 nan 0.000 0.549 238 G N -0.141 108.534 108.800 -0.208 0.000 3.277 238 G HA2 0.205 4.165 3.960 0.000 0.000 0.243 238 G HA3 0.205 4.165 3.960 0.000 0.000 0.243 238 G C -0.175 174.738 174.900 0.022 0.000 1.107 238 G CA -0.135 44.919 45.100 -0.076 0.000 0.771 238 G HN 0.271 nan 8.290 nan 0.000 0.544 239 S N 0.503 116.283 115.700 0.133 0.000 2.610 239 S HA 0.515 4.985 4.470 0.000 0.000 0.273 239 S C 0.620 175.200 174.600 -0.033 0.000 1.274 239 S CA -0.524 57.739 58.200 0.106 0.000 1.023 239 S CB 1.502 64.865 63.200 0.272 0.000 0.962 239 S HN 0.478 nan 8.310 nan 0.000 0.523 240 S N 1.231 116.812 115.700 -0.198 0.000 2.601 240 S HA 0.226 4.696 4.470 0.000 0.000 0.271 240 S C 1.234 175.334 174.600 -0.833 0.000 1.305 240 S CA -0.862 57.130 58.200 -0.348 0.000 1.022 240 S CB 0.607 63.682 63.200 -0.209 0.000 0.940 240 S HN 0.807 nan 8.310 nan 0.000 0.525 241 R N 1.340 121.289 120.500 -0.919 0.000 2.127 241 R HA -0.155 4.185 4.340 0.000 0.000 0.238 241 R C 1.660 177.560 176.300 -0.668 0.000 1.134 241 R CA 1.617 56.996 56.100 -1.203 0.000 0.975 241 R CB -0.765 29.273 30.300 -0.436 0.000 0.865 241 R HN 0.828 nan 8.270 nan 0.000 0.447 242 E N 1.474 121.451 120.200 -0.372 0.000 2.338 242 E HA -0.119 4.232 4.350 0.000 0.000 0.197 242 E C 1.553 178.047 176.600 -0.176 0.000 1.007 242 E CA 1.330 57.613 56.400 -0.194 0.000 0.849 242 E CB -0.041 29.588 29.700 -0.117 0.000 0.774 242 E HN 0.537 nan 8.360 nan 0.000 0.506 243 A N 0.905 123.579 122.820 -0.243 0.000 2.195 243 A HA 0.195 4.516 4.320 0.000 0.000 0.210 243 A C 0.861 178.418 177.584 -0.045 0.000 1.165 243 A CA -0.547 51.430 52.037 -0.099 0.000 0.806 243 A CB -0.463 18.509 19.000 -0.046 0.000 0.847 243 A HN 0.193 nan 8.150 nan 0.000 0.482 244 F N 1.361 121.104 119.950 -0.346 0.000 2.607 244 F HA 0.039 4.566 4.527 0.000 0.000 0.374 244 F C 1.497 176.851 175.800 -0.742 0.000 1.104 244 F CA 0.387 57.914 58.000 -0.787 0.000 1.296 244 F CB 0.770 39.109 39.000 -1.102 0.000 1.085 244 F HN 0.171 nan 8.300 nan 0.000 0.584 245 T N 1.195 115.222 114.554 -0.878 0.000 3.467 245 T HA 0.190 4.541 4.350 0.000 0.000 0.232 245 T C -0.135 174.599 174.700 0.057 0.000 0.876 245 T CA -0.350 61.541 62.100 -0.349 0.000 0.939 245 T CB -1.147 67.562 68.868 -0.265 0.000 1.165 245 T HN 0.356 nan 8.240 nan 0.000 0.615 246 Y N 0.784 121.161 120.300 0.127 0.000 2.335 246 Y HA 0.266 4.816 4.550 0.000 0.000 0.348 246 Y C 1.146 177.127 175.900 0.134 0.000 1.280 246 Y CA -1.355 56.867 58.100 0.203 0.000 1.504 246 Y CB 0.498 39.045 38.460 0.145 0.000 1.366 246 Y HN 0.244 nan 8.280 nan 0.000 0.621 247 E N 1.270 121.629 120.200 0.266 0.000 2.299 247 E HA 0.043 4.393 4.350 0.000 0.000 0.272 247 E C -0.011 176.721 176.600 0.220 0.000 1.043 247 E CA -0.113 56.380 56.400 0.154 0.000 0.895 247 E CB 0.563 30.294 29.700 0.051 0.000 1.011 247 E HN 0.380 nan 8.360 nan 0.000 0.432 248 R N 3.677 124.306 120.500 0.215 0.000 2.334 248 R HA 0.185 4.525 4.340 0.000 0.000 0.212 248 R C -0.017 176.467 176.300 0.305 0.000 0.897 248 R CA 0.057 56.334 56.100 0.295 0.000 1.056 248 R CB 0.023 30.435 30.300 0.187 0.000 1.046 248 R HN 0.404 nan 8.270 nan 0.000 0.513 249 R N 2.294 122.885 120.500 0.151 0.000 2.234 249 R HA 0.148 4.488 4.340 0.000 0.000 0.324 249 R C -1.513 174.638 176.300 -0.249 0.000 1.054 249 R CA -1.509 54.565 56.100 -0.043 0.000 0.912 249 R CB 0.867 31.147 30.300 -0.033 0.000 1.030 249 R HN -0.092 nan 8.270 nan 0.000 0.455 250 P HA -0.164 nan 4.420 nan 0.000 0.226 250 P C 0.191 177.275 177.300 -0.359 0.000 1.146 250 P CA 1.068 63.554 63.100 -1.024 0.000 0.773 250 P CB 0.484 31.629 31.700 -0.925 0.000 0.772 251 Q N -0.256 119.421 119.800 -0.205 0.000 2.369 251 Q HA 0.036 4.376 4.340 0.000 0.000 0.206 251 Q C 1.292 177.271 176.000 -0.034 0.000 0.963 251 Q CA 0.483 56.230 55.803 -0.094 0.000 0.894 251 Q CB -0.512 28.185 28.738 -0.068 0.000 0.965 251 Q HN 0.164 nan 8.270 nan 0.000 0.475 252 S N -0.368 115.325 115.700 -0.013 0.000 2.585 252 S HA 0.107 4.577 4.470 0.000 0.000 0.277 252 S C 0.779 175.429 174.600 0.083 0.000 1.241 252 S CA -0.656 57.571 58.200 0.045 0.000 1.041 252 S CB 0.866 64.089 63.200 0.038 0.000 0.987 252 S HN 0.059 nan 8.310 nan 0.000 0.512 253 Q N 2.517 122.383 119.800 0.109 0.000 2.364 253 Q HA 0.051 4.391 4.340 0.000 0.000 0.207 253 Q C 1.707 177.753 176.000 0.077 0.000 0.970 253 Q CA 1.223 57.100 55.803 0.124 0.000 0.888 253 Q CB -0.523 28.322 28.738 0.179 0.000 0.951 253 Q HN 0.779 nan 8.270 nan 0.000 0.469 254 A N -0.194 122.591 122.820 -0.059 0.000 2.278 254 A HA -0.008 4.312 4.320 0.000 0.000 0.212 254 A C 0.267 177.812 177.584 -0.066 0.000 1.213 254 A CA -0.494 51.419 52.037 -0.207 0.000 0.840 254 A CB -0.488 18.138 19.000 -0.624 0.000 0.866 254 A HN 0.267 nan 8.150 nan 0.000 0.489 255 Y N 0.885 121.132 120.300 -0.089 0.000 2.717 255 Y HA 0.326 4.876 4.550 0.000 0.000 0.330 255 Y C -0.366 175.492 175.900 -0.070 0.000 1.217 255 Y CA -0.122 57.945 58.100 -0.054 0.000 1.506 255 Y CB -0.047 38.396 38.460 -0.028 0.000 1.268 255 Y HN 0.221 nan 8.280 nan 0.000 0.561 256 I N 9.588 129.759 120.570 -0.665 0.000 2.500 256 I HA 0.280 4.450 4.170 0.000 0.000 0.286 256 I C -2.344 173.403 176.117 -0.618 0.000 1.063 256 I CA -2.192 58.702 61.300 -0.677 0.000 1.062 256 I CB 2.166 39.839 38.000 -0.544 0.000 1.223 256 I HN 0.503 nan 8.210 nan 0.000 0.435 257 P HA 0.104 nan 4.420 nan 0.000 0.273 257 P C 0.065 177.345 177.300 -0.034 0.000 1.250 257 P CA -0.369 62.583 63.100 -0.247 0.000 0.793 257 P CB 1.109 32.725 31.700 -0.140 0.000 1.011 258 K N 0.839 121.258 120.400 0.032 0.000 2.280 258 K HA -0.126 4.194 4.320 0.000 0.000 0.202 258 K C 0.973 177.579 176.600 0.011 0.000 1.047 258 K CA 1.518 57.825 56.287 0.034 0.000 0.942 258 K CB -0.714 31.801 32.500 0.025 0.000 0.739 258 K HN 0.602 nan 8.250 nan 0.000 0.457 259 D N -0.037 120.366 120.400 0.004 0.000 2.358 259 D HA 0.038 4.678 4.640 0.000 0.000 0.224 259 D C -0.032 176.267 176.300 -0.001 0.000 1.123 259 D CA -0.044 53.954 54.000 -0.004 0.000 0.833 259 D CB 0.047 40.845 40.800 -0.004 0.000 0.946 259 D HN 0.089 nan 8.370 nan 0.000 0.505 260 E N -0.455 119.752 120.200 0.013 0.000 2.336 260 E HA 0.637 4.988 4.350 0.000 0.000 0.267 260 E C -0.394 176.284 176.600 0.129 0.000 0.906 260 E CA -1.208 55.200 56.400 0.014 0.000 0.781 260 E CB 2.248 31.907 29.700 -0.069 0.000 1.261 260 E HN 0.186 nan 8.360 nan 0.000 0.436 261 G N 1.603 110.475 108.800 0.121 0.000 2.841 261 G HA2 -0.098 3.862 3.960 0.000 0.000 0.684 261 G HA3 -0.098 3.862 3.960 0.000 0.000 0.684 261 G C -0.547 174.493 174.900 0.233 0.000 1.273 261 G CA -0.645 44.634 45.100 0.298 0.000 0.811 261 G HN 0.528 nan 8.290 nan 0.000 0.631 262 D N 0.218 120.721 120.400 0.172 0.000 2.468 262 D HA 0.278 4.918 4.640 0.000 0.000 0.243 262 D C 0.764 176.828 176.300 -0.394 0.000 0.994 262 D CA 1.309 55.209 54.000 -0.166 0.000 0.932 262 D CB 0.319 41.074 40.800 -0.076 0.000 1.078 262 D HN 0.352 nan 8.370 nan 0.000 0.473 263 F N -1.303 118.768 119.950 0.200 0.000 2.692 263 F HA 0.355 4.882 4.527 0.000 0.000 0.320 263 F C -0.956 174.430 175.800 -0.690 0.000 1.123 263 F CA -1.356 56.523 58.000 -0.202 0.000 0.961 263 F CB 1.525 40.247 39.000 -0.464 0.000 1.383 263 F HN -0.295 nan 8.300 nan 0.000 0.483 264 Y N 1.707 121.441 120.300 -0.943 0.000 2.402 264 Y HA 0.493 5.044 4.550 0.000 0.000 0.332 264 Y C -1.319 174.372 175.900 -0.349 0.000 0.960 264 Y CA -1.226 56.370 58.100 -0.839 0.000 1.228 264 Y CB 0.188 37.837 38.460 -1.350 0.000 1.120 264 Y HN 0.369 nan 8.280 nan 0.000 0.491 265 Y N 5.617 125.703 120.300 -0.358 0.000 2.301 265 Y HA 0.325 4.875 4.550 0.000 0.000 0.325 265 Y C 0.370 176.150 175.900 -0.199 0.000 1.203 265 Y CA -0.713 57.299 58.100 -0.147 0.000 1.255 265 Y CB 1.018 39.435 38.460 -0.071 0.000 1.232 265 Y HN 0.572 nan 8.280 nan 0.000 0.501 266 M N 1.690 121.398 119.600 0.181 0.000 2.233 266 M HA 0.378 4.858 4.480 0.000 0.000 0.355 266 M C 1.106 177.505 176.300 0.165 0.000 1.191 266 M CA 0.036 55.429 55.300 0.155 0.000 1.101 266 M CB 1.077 33.691 32.600 0.024 0.000 1.592 266 M HN 0.933 nan 8.290 nan 0.000 0.461 267 G N 2.333 111.214 108.800 0.135 0.000 2.776 267 G HA2 0.040 4.000 3.960 0.000 0.000 0.209 267 G HA3 0.040 4.000 3.960 0.000 0.000 0.209 267 G C 0.896 175.970 174.900 0.291 0.000 1.145 267 G CA 0.648 45.853 45.100 0.176 0.000 0.791 267 G HN 0.859 nan 8.290 nan 0.000 0.530 268 A N -0.403 122.554 122.820 0.229 0.000 2.208 268 A HA 0.523 4.843 4.320 0.000 0.000 0.209 268 A C 0.304 178.080 177.584 0.321 0.000 1.161 268 A CA -0.034 52.124 52.037 0.203 0.000 0.782 268 A CB -0.110 18.950 19.000 0.099 0.000 0.816 268 A HN 0.414 nan 8.150 nan 0.000 0.477 269 F N 0.508 120.590 119.950 0.220 0.000 3.152 269 F HA 0.469 4.996 4.527 0.000 0.000 0.367 269 F C -1.374 174.571 175.800 0.241 0.000 1.272 269 F CA -1.533 56.581 58.000 0.190 0.000 1.172 269 F CB 0.866 40.029 39.000 0.271 0.000 1.552 269 F HN 0.184 nan 8.300 nan 0.000 0.616 270 F N 3.063 123.225 119.950 0.354 0.000 2.685 270 F HA 1.030 5.558 4.527 0.000 0.000 0.315 270 F C -0.452 174.997 175.800 -0.585 0.000 1.126 270 F CA -0.675 57.193 58.000 -0.220 0.000 0.950 270 F CB 1.591 40.453 39.000 -0.231 0.000 1.360 270 F HN 0.529 nan 8.300 nan 0.000 0.469 271 G N -0.902 107.166 108.800 -1.220 0.000 2.335 271 G HA2 0.683 4.643 3.960 0.000 0.000 0.291 271 G HA3 0.683 4.643 3.960 0.000 0.000 0.291 271 G C -0.782 173.730 174.900 -0.647 0.000 1.261 271 G CA 0.095 44.676 45.100 -0.864 0.000 0.871 271 G HN 2.203 nan 8.290 nan 0.000 0.491 272 G N -1.253 107.529 108.800 -0.030 0.000 2.332 272 G HA2 0.574 4.534 3.960 0.000 0.000 0.265 272 G HA3 0.574 4.534 3.960 0.000 0.000 0.265 272 G C 0.168 175.248 174.900 0.301 0.000 1.329 272 G CA 0.753 45.996 45.100 0.237 0.000 0.949 272 G HN 2.218 nan 8.290 nan 0.000 0.476 273 S N -0.512 115.302 115.700 0.189 0.000 2.584 273 S HA 0.405 4.875 4.470 0.000 0.000 0.270 273 S C 1.621 176.197 174.600 -0.040 0.000 1.346 273 S CA 0.280 58.456 58.200 -0.040 0.000 1.018 273 S CB 1.499 64.649 63.200 -0.082 0.000 0.899 273 S HN 1.430 nan 8.310 nan 0.000 0.542 274 V N 1.874 121.736 119.914 -0.088 0.000 2.332 274 V HA -0.234 3.886 4.120 0.000 0.000 0.248 274 V C 2.931 179.003 176.094 -0.037 0.000 1.055 274 V CA 2.405 64.667 62.300 -0.065 0.000 1.038 274 V CB -1.299 30.502 31.823 -0.037 0.000 0.651 274 V HN 1.019 nan 8.190 nan 0.000 0.450 275 Q N -0.426 119.355 119.800 -0.031 0.000 2.061 275 Q HA -0.246 4.094 4.340 0.000 0.000 0.204 275 Q C 2.309 178.301 176.000 -0.013 0.000 0.984 275 Q CA 1.852 57.645 55.803 -0.016 0.000 0.846 275 Q CB -0.052 28.679 28.738 -0.012 0.000 0.902 275 Q HN 0.606 nan 8.270 nan 0.000 0.421 276 E N -0.330 119.868 120.200 -0.004 0.000 2.106 276 E HA -0.112 4.238 4.350 0.000 0.000 0.192 276 E C 2.134 178.711 176.600 -0.038 0.000 0.984 276 E CA 0.879 57.281 56.400 0.004 0.000 0.806 276 E CB -0.072 29.652 29.700 0.040 0.000 0.750 276 E HN 0.249 nan 8.360 nan 0.000 0.458 277 V N 1.505 121.396 119.914 -0.038 0.000 2.358 277 V HA -0.243 3.877 4.120 0.000 0.000 0.246 277 V C 2.367 178.419 176.094 -0.070 0.000 1.047 277 V CA 1.639 63.912 62.300 -0.044 0.000 1.035 277 V CB -0.451 31.348 31.823 -0.040 0.000 0.658 277 V HN 0.246 nan 8.190 nan 0.000 0.452 278 Q N -0.556 119.212 119.800 -0.052 0.000 2.167 278 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 278 Q C 2.481 178.430 176.000 -0.086 0.000 0.970 278 Q CA 1.210 56.988 55.803 -0.040 0.000 0.855 278 Q CB -0.152 28.587 28.738 0.001 0.000 0.911 278 Q HN 0.572 nan 8.270 nan 0.000 0.438 279 R N 0.404 120.845 120.500 -0.097 0.000 2.075 279 R HA -0.104 4.237 4.340 0.000 0.000 0.232 279 R C 2.355 178.467 176.300 -0.313 0.000 1.126 279 R CA 0.984 57.014 56.100 -0.117 0.000 0.963 279 R CB -0.316 29.962 30.300 -0.036 0.000 0.858 279 R HN 0.252 nan 8.270 nan 0.000 0.435 280 L N 0.814 121.736 121.223 -0.501 0.000 2.017 280 L HA -0.179 4.161 4.340 0.000 0.000 0.208 280 L C 2.438 178.919 176.870 -0.648 0.000 1.073 280 L CA 2.089 56.309 54.840 -1.035 0.000 0.745 280 L CB -0.529 41.007 42.059 -0.871 0.000 0.894 280 L HN 0.321 nan 8.230 nan 0.000 0.432 281 T N -2.831 111.512 114.554 -0.352 0.000 2.867 281 T HA -0.255 4.095 4.350 0.000 0.000 0.268 281 T C 1.998 176.608 174.700 -0.150 0.000 1.057 281 T CA 1.295 63.262 62.100 -0.221 0.000 1.136 281 T CB -0.462 68.348 68.868 -0.095 0.000 0.874 281 T HN 0.387 nan 8.240 nan 0.000 0.466 282 R N 1.193 121.613 120.500 -0.133 0.000 2.075 282 R HA 0.094 4.434 4.340 0.000 0.000 0.232 282 R C 2.742 178.990 176.300 -0.086 0.000 1.126 282 R CA 1.285 57.347 56.100 -0.062 0.000 0.963 282 R CB -0.736 29.530 30.300 -0.057 0.000 0.858 282 R HN 0.484 nan 8.270 nan 0.000 0.435 283 A N 0.390 123.113 122.820 -0.161 0.000 1.902 283 A HA -0.209 4.111 4.320 0.000 0.000 0.217 283 A C 2.493 180.017 177.584 -0.100 0.000 1.181 283 A CA 1.513 53.487 52.037 -0.105 0.000 0.623 283 A CB -1.247 17.702 19.000 -0.085 0.000 0.818 283 A HN 0.646 nan 8.150 nan 0.000 0.443 284 C N -0.931 118.261 119.300 -0.180 0.000 2.432 284 C HA -0.171 4.289 4.460 0.000 0.000 0.277 284 C C 2.597 177.500 174.990 -0.144 0.000 1.249 284 C CA 1.583 60.501 59.018 -0.167 0.000 1.725 284 C CB -1.532 26.080 27.740 -0.215 0.000 2.028 284 C HN 0.774 nan 8.230 nan 0.000 0.477 285 H N -0.388 118.561 119.070 -0.201 0.000 2.319 285 H HA -0.178 4.378 4.556 0.000 0.000 0.299 285 H C 2.374 177.615 175.328 -0.145 0.000 1.092 285 H CA 2.024 57.971 56.048 -0.168 0.000 1.302 285 H CB -0.189 29.497 29.762 -0.126 0.000 1.373 285 H HN 0.623 nan 8.280 nan 0.000 0.497 286 Q N -0.031 119.693 119.800 -0.128 0.000 2.084 286 Q HA -0.110 4.231 4.340 0.000 0.000 0.202 286 Q C 2.573 178.512 176.000 -0.103 0.000 0.978 286 Q CA 1.003 56.703 55.803 -0.172 0.000 0.844 286 Q CB -0.026 28.638 28.738 -0.124 0.000 0.898 286 Q HN 0.533 nan 8.270 nan 0.000 0.426 287 A N 0.769 123.540 122.820 -0.081 0.000 1.933 287 A HA -0.157 4.163 4.320 0.000 0.000 0.218 287 A C 2.038 179.553 177.584 -0.114 0.000 1.175 287 A CA 1.261 53.278 52.037 -0.034 0.000 0.628 287 A CB -0.420 18.634 19.000 0.090 0.000 0.814 287 A HN 0.279 nan 8.150 nan 0.000 0.444 288 M N -1.305 118.108 119.600 -0.311 0.000 2.254 288 M HA -0.062 4.418 4.480 0.000 0.000 0.265 288 M C 2.277 178.537 176.300 -0.067 0.000 1.066 288 M CA 1.294 56.431 55.300 -0.273 0.000 1.123 288 M CB -0.401 32.011 32.600 -0.314 0.000 1.388 288 M HN 0.420 nan 8.290 nan 0.000 0.425 289 M N -0.586 118.983 119.600 -0.052 0.000 2.175 289 M HA -0.145 4.335 4.480 0.000 0.000 0.264 289 M C 2.104 178.389 176.300 -0.025 0.000 1.063 289 M CA 1.100 56.380 55.300 -0.033 0.000 1.119 289 M CB -0.382 32.164 32.600 -0.090 0.000 1.377 289 M HN 0.098 nan 8.290 nan 0.000 0.415 290 V N 0.309 120.209 119.914 -0.024 0.000 2.358 290 V HA -0.254 3.866 4.120 0.000 0.000 0.246 290 V C 1.668 177.775 176.094 0.022 0.000 1.047 290 V CA 1.844 64.143 62.300 -0.001 0.000 1.035 290 V CB -0.672 31.157 31.823 0.009 0.000 0.658 290 V HN 0.367 nan 8.190 nan 0.000 0.452 291 D N -0.565 119.863 120.400 0.046 0.000 2.117 291 D HA -0.183 4.457 4.640 0.000 0.000 0.198 291 D C 2.200 178.526 176.300 0.043 0.000 0.982 291 D CA 1.320 55.361 54.000 0.069 0.000 0.828 291 D CB -0.190 40.692 40.800 0.137 0.000 0.967 291 D HN 0.495 nan 8.370 nan 0.000 0.464 292 Q N 0.110 119.929 119.800 0.032 0.000 2.084 292 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 292 Q C 1.980 177.988 176.000 0.013 0.000 0.978 292 Q CA 1.587 57.404 55.803 0.023 0.000 0.844 292 Q CB -0.094 28.653 28.738 0.016 0.000 0.898 292 Q HN 0.216 nan 8.270 nan 0.000 0.426 293 A N 0.651 123.475 122.820 0.007 0.000 2.019 293 A HA -0.165 4.155 4.320 0.000 0.000 0.219 293 A C 1.358 178.945 177.584 0.004 0.000 1.164 293 A CA 1.566 53.604 52.037 0.002 0.000 0.644 293 A CB -0.499 18.498 19.000 -0.004 0.000 0.805 293 A HN 0.569 nan 8.150 nan 0.000 0.449 294 N N -1.117 117.588 118.700 0.009 0.000 2.322 294 N HA 0.279 5.019 4.740 0.000 0.000 0.194 294 N C 0.767 176.281 175.510 0.007 0.000 1.126 294 N CA 0.272 53.327 53.050 0.007 0.000 0.845 294 N CB 0.209 38.702 38.487 0.009 0.000 0.976 294 N HN 0.554 nan 8.380 nan 0.000 0.475 295 G N 1.894 110.700 108.800 0.010 0.000 2.221 295 G HA2 -0.273 3.687 3.960 0.000 0.000 0.265 295 G HA3 -0.273 3.687 3.960 0.000 0.000 0.265 295 G C -0.183 174.725 174.900 0.013 0.000 1.041 295 G CA 0.219 45.325 45.100 0.009 0.000 0.807 295 G HN 0.401 nan 8.290 nan 0.000 0.502 296 I N -1.106 119.478 120.570 0.023 0.000 2.828 296 I HA 0.763 4.933 4.170 0.000 0.000 0.302 296 I C -1.226 174.923 176.117 0.053 0.000 1.101 296 I CA -1.401 59.916 61.300 0.027 0.000 1.031 296 I CB 2.175 40.188 38.000 0.021 0.000 1.231 296 I HN 0.041 nan 8.210 nan 0.000 0.427 297 E N 5.454 125.685 120.200 0.052 0.000 2.244 297 E HA 0.602 4.952 4.350 0.000 0.000 0.260 297 E C -0.841 175.785 176.600 0.044 0.000 0.884 297 E CA -0.548 55.907 56.400 0.092 0.000 0.777 297 E CB 1.789 31.554 29.700 0.109 0.000 1.197 297 E HN 0.714 nan 8.360 nan 0.000 0.416 298 A N 3.746 126.613 122.820 0.078 0.000 2.587 298 A HA 0.007 4.327 4.320 0.000 0.000 0.233 298 A C 1.564 179.030 177.584 -0.197 0.000 1.049 298 A CA 0.548 52.566 52.037 -0.031 0.000 0.754 298 A CB 0.355 19.325 19.000 -0.049 0.000 0.977 298 A HN 0.925 nan 8.150 nan 0.000 0.509 299 V N 2.190 121.973 119.914 -0.218 0.000 2.277 299 V HA -0.236 3.884 4.120 0.000 0.000 0.253 299 V C 1.153 176.745 176.094 -0.836 0.000 1.067 299 V CA 2.424 64.454 62.300 -0.449 0.000 1.047 299 V CB -0.384 31.261 31.823 -0.297 0.000 0.649 299 V HN 0.872 nan 8.190 nan 0.000 0.447 300 W N -0.126 121.031 121.300 -0.239 0.000 2.570 300 W HA 0.416 5.076 4.660 0.000 0.000 0.410 300 W C 1.101 177.521 176.519 -0.166 0.000 0.889 300 W CA -0.138 57.069 57.345 -0.229 0.000 2.386 300 W CB -0.004 29.479 29.460 0.038 0.000 1.228 300 W HN 0.451 nan 8.180 nan 0.000 0.692 301 H N -0.814 118.381 119.070 0.209 0.000 1.452 301 H HA -0.318 4.238 4.556 0.000 0.000 0.090 301 H C 0.983 176.478 175.328 0.278 0.000 0.968 301 H CA 1.566 57.736 56.048 0.204 0.000 1.901 301 H CB -1.404 28.442 29.762 0.141 0.000 2.257 301 H HN 0.071 nan 8.280 nan 0.000 0.961 302 D N 1.231 121.837 120.400 0.342 0.000 2.158 302 D HA -0.118 4.522 4.640 0.000 0.000 0.197 302 D C 2.056 178.450 176.300 0.158 0.000 0.995 302 D CA 1.799 55.914 54.000 0.193 0.000 0.846 302 D CB -0.313 40.520 40.800 0.054 0.000 0.941 302 D HN 0.553 nan 8.370 nan 0.000 0.456 303 E N 0.099 120.409 120.200 0.183 0.000 2.153 303 E HA -0.147 4.203 4.350 0.000 0.000 0.194 303 E C 1.690 178.342 176.600 0.086 0.000 0.988 303 E CA 0.988 57.457 56.400 0.114 0.000 0.811 303 E CB 0.133 29.940 29.700 0.178 0.000 0.746 303 E HN 0.106 nan 8.360 nan 0.000 0.466 304 S N -0.273 115.517 115.700 0.151 0.000 2.355 304 S HA -0.153 4.317 4.470 0.000 0.000 0.222 304 S C 1.599 176.145 174.600 -0.090 0.000 1.031 304 S CA 1.387 59.620 58.200 0.055 0.000 0.993 304 S CB -0.370 62.823 63.200 -0.011 0.000 0.859 304 S HN 0.460 nan 8.310 nan 0.000 0.453 305 H N 0.703 119.787 119.070 0.025 0.000 2.423 305 H HA 0.076 4.632 4.556 0.000 0.000 0.297 305 H C 2.021 177.320 175.328 -0.049 0.000 1.075 305 H CA 1.075 57.118 56.048 -0.008 0.000 1.342 305 H CB -0.278 29.474 29.762 -0.016 0.000 1.395 305 H HN 0.183 nan 8.280 nan 0.000 0.530 306 L N 0.643 121.864 121.223 -0.002 0.000 2.046 306 L HA -0.164 4.176 4.340 0.000 0.000 0.208 306 L C 1.702 178.529 176.870 -0.072 0.000 1.077 306 L CA 1.696 56.456 54.840 -0.133 0.000 0.747 306 L CB -0.519 41.398 42.059 -0.237 0.000 0.896 306 L HN 0.251 nan 8.230 nan 0.000 0.432 307 N N -0.168 118.498 118.700 -0.057 0.000 2.188 307 N HA -0.212 4.528 4.740 0.000 0.000 0.184 307 N C 1.831 177.285 175.510 -0.093 0.000 1.018 307 N CA 1.281 54.314 53.050 -0.028 0.000 0.858 307 N CB -0.056 38.393 38.487 -0.063 0.000 0.989 307 N HN 0.283 nan 8.380 nan 0.000 0.426 308 K N 0.810 121.144 120.400 -0.110 0.000 2.057 308 K HA -0.134 4.186 4.320 0.000 0.000 0.206 308 K C 1.971 178.560 176.600 -0.018 0.000 1.050 308 K CA 1.020 57.238 56.287 -0.116 0.000 0.935 308 K CB -0.718 31.733 32.500 -0.080 0.000 0.715 308 K HN 0.165 nan 8.250 nan 0.000 0.439 309 Y N 0.673 120.930 120.300 -0.071 0.000 2.145 309 Y HA -0.089 4.461 4.550 0.000 0.000 0.286 309 Y C 1.578 177.477 175.900 -0.002 0.000 1.145 309 Y CA 1.834 59.919 58.100 -0.026 0.000 1.148 309 Y CB -0.060 38.303 38.460 -0.161 0.000 0.981 309 Y HN 0.001 nan 8.280 nan 0.000 0.507 310 L N -0.355 120.870 121.223 0.003 0.000 2.362 310 L HA -0.148 4.192 4.340 0.000 0.000 0.219 310 L C 2.163 178.964 176.870 -0.115 0.000 1.134 310 L CA 0.489 55.250 54.840 -0.132 0.000 0.807 310 L CB -0.463 41.353 42.059 -0.405 0.000 0.927 310 L HN 0.341 nan 8.230 nan 0.000 0.447 311 L N -0.307 120.862 121.223 -0.091 0.000 2.072 311 L HA -0.072 4.268 4.340 0.000 0.000 0.205 311 L C 2.535 179.256 176.870 -0.249 0.000 1.079 311 L CA 1.623 56.383 54.840 -0.134 0.000 0.752 311 L CB -0.388 41.573 42.059 -0.164 0.000 0.906 311 L HN 0.055 nan 8.230 nan 0.000 0.436 312 R N -0.803 119.533 120.500 -0.274 0.000 2.246 312 R HA 0.139 4.480 4.340 0.000 0.000 0.199 312 R C -0.107 175.775 176.300 -0.697 0.000 0.984 312 R CA 0.334 56.175 56.100 -0.433 0.000 1.015 312 R CB -0.683 29.365 30.300 -0.420 0.000 0.930 312 R HN 0.507 nan 8.270 nan 0.000 0.475 313 H N 0.529 119.299 119.070 -0.500 0.000 2.854 313 H HA 0.248 4.804 4.556 0.000 0.000 0.275 313 H C -0.537 174.549 175.328 -0.402 0.000 1.198 313 H CA -0.727 55.027 56.048 -0.490 0.000 1.489 313 H CB 0.785 30.092 29.762 -0.758 0.000 1.519 313 H HN -0.351 nan 8.280 nan 0.000 0.503 314 K N 3.719 123.886 120.400 -0.389 0.000 2.484 314 K HA 0.073 4.393 4.320 0.000 0.000 0.280 314 K C -2.312 174.190 176.600 -0.162 0.000 1.013 314 K CA -1.387 54.562 56.287 -0.562 0.000 1.029 314 K CB 0.195 31.893 32.500 -1.337 0.000 0.902 314 K HN 0.456 nan 8.250 nan 0.000 0.481 315 P HA 0.024 nan 4.420 nan 0.000 0.271 315 P C 0.483 178.018 177.300 0.391 0.000 1.218 315 P CA -0.114 63.105 63.100 0.199 0.000 0.780 315 P CB 0.446 32.246 31.700 0.167 0.000 0.901 316 T N -1.118 113.603 114.554 0.279 0.000 3.113 316 T HA 0.127 4.477 4.350 0.000 0.000 0.256 316 T C 0.564 175.394 174.700 0.217 0.000 1.131 316 T CA 0.565 62.828 62.100 0.271 0.000 1.074 316 T CB -0.035 68.953 68.868 0.200 0.000 0.944 316 T HN 0.379 nan 8.240 nan 0.000 0.516 317 K N 0.152 120.677 120.400 0.209 0.000 2.562 317 K HA 0.614 4.934 4.320 0.000 0.000 0.267 317 K C -1.990 174.675 176.600 0.107 0.000 0.938 317 K CA -0.790 55.551 56.287 0.090 0.000 0.840 317 K CB 3.158 35.642 32.500 -0.028 0.000 1.390 317 K HN -0.096 nan 8.250 nan 0.000 0.428 318 V N 3.466 123.376 119.914 -0.006 0.000 2.588 318 V HA 0.428 4.548 4.120 0.000 0.000 0.304 318 V C -0.495 175.445 176.094 -0.256 0.000 1.042 318 V CA -0.945 61.339 62.300 -0.028 0.000 0.877 318 V CB 1.660 33.460 31.823 -0.038 0.000 0.996 318 V HN 0.560 nan 8.190 nan 0.000 0.425 319 L N 3.910 124.934 121.223 -0.331 0.000 2.312 319 L HA 0.506 4.846 4.340 0.000 0.000 0.281 319 L C 0.936 177.532 176.870 -0.457 0.000 1.070 319 L CA -0.154 54.343 54.840 -0.573 0.000 0.805 319 L CB 1.691 43.226 42.059 -0.874 0.000 1.174 319 L HN 0.842 nan 8.230 nan 0.000 0.434 320 S N 2.353 117.703 115.700 -0.582 0.000 2.617 320 S HA 0.232 4.702 4.470 0.000 0.000 0.259 320 S C -1.935 172.431 174.600 -0.390 0.000 1.301 320 S CA -1.042 56.637 58.200 -0.869 0.000 0.984 320 S CB 0.621 62.687 63.200 -1.889 0.000 0.954 320 S HN 0.447 nan 8.310 nan 0.000 0.572 321 P HA 0.000 nan 4.420 nan 0.000 0.231 321 P C 0.763 178.036 177.300 -0.046 0.000 1.158 321 P CA 0.811 63.877 63.100 -0.057 0.000 0.763 321 P CB -0.112 31.568 31.700 -0.034 0.000 0.805 322 E N -1.451 118.618 120.200 -0.218 0.000 2.160 322 E HA -0.199 4.151 4.350 0.000 0.000 0.195 322 E C 0.909 177.361 176.600 -0.247 0.000 0.991 322 E CA 1.106 57.332 56.400 -0.291 0.000 0.810 322 E CB -0.488 29.015 29.700 -0.328 0.000 0.742 322 E HN 0.454 nan 8.360 nan 0.000 0.466 323 Y N -0.615 119.665 120.300 -0.033 0.000 2.490 323 Y HA 0.193 4.743 4.550 0.000 0.000 0.281 323 Y C 0.273 176.396 175.900 0.372 0.000 1.174 323 Y CA 0.107 58.286 58.100 0.131 0.000 1.295 323 Y CB 0.653 39.043 38.460 -0.118 0.000 1.062 323 Y HN -0.056 nan 8.280 nan 0.000 0.522 324 L N 0.035 121.476 121.223 0.363 0.000 2.628 324 L HA 0.252 4.592 4.340 0.000 0.000 0.258 324 L C -1.481 175.554 176.870 0.274 0.000 1.027 324 L CA -0.740 54.295 54.840 0.326 0.000 0.910 324 L CB 0.663 42.911 42.059 0.315 0.000 1.157 324 L HN 0.147 nan 8.230 nan 0.000 0.452 325 W N 3.375 124.625 121.300 -0.084 0.000 2.992 325 W HA 0.538 5.198 4.660 0.000 0.000 0.342 325 W C -1.289 175.150 176.519 -0.134 0.000 1.176 325 W CA -0.555 56.725 57.345 -0.109 0.000 1.118 325 W CB 2.357 31.724 29.460 -0.155 0.000 1.457 325 W HN 0.414 nan 8.180 nan 0.000 0.573 326 D N 2.494 122.494 120.400 -0.666 0.000 2.330 326 D HA 0.054 4.694 4.640 0.000 0.000 0.249 326 D C 0.500 176.550 176.300 -0.418 0.000 1.306 326 D CA -0.128 53.624 54.000 -0.413 0.000 0.956 326 D CB 1.455 42.028 40.800 -0.378 0.000 1.261 326 D HN 0.517 nan 8.370 nan 0.000 0.544 327 Q N 2.294 122.067 119.800 -0.045 0.000 2.170 327 Q HA -0.189 4.151 4.340 0.000 0.000 0.203 327 Q C 1.609 177.644 176.000 0.058 0.000 0.976 327 Q CA 1.353 57.237 55.803 0.136 0.000 0.858 327 Q CB 0.324 29.158 28.738 0.161 0.000 0.907 327 Q HN 0.605 nan 8.270 nan 0.000 0.433 328 Q N -0.381 119.416 119.800 -0.004 0.000 2.084 328 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 328 Q C 1.944 177.931 176.000 -0.021 0.000 0.978 328 Q CA 1.093 56.898 55.803 0.003 0.000 0.844 328 Q CB -0.038 28.696 28.738 -0.008 0.000 0.898 328 Q HN 0.436 nan 8.270 nan 0.000 0.426 329 L N 0.159 121.330 121.223 -0.087 0.000 2.249 329 L HA 0.081 4.421 4.340 0.000 0.000 0.207 329 L C 1.449 178.248 176.870 -0.119 0.000 1.090 329 L CA 1.233 56.008 54.840 -0.108 0.000 0.802 329 L CB -0.061 41.904 42.059 -0.156 0.000 0.947 329 L HN 0.365 nan 8.230 nan 0.000 0.453 330 L N -1.515 119.608 121.223 -0.167 0.000 2.858 330 L HA 0.355 4.695 4.340 0.000 0.000 0.251 330 L C 1.187 178.206 176.870 0.248 0.000 1.149 330 L CA 0.304 55.095 54.840 -0.081 0.000 0.955 330 L CB 0.335 42.079 42.059 -0.525 0.000 1.289 330 L HN 0.324 nan 8.230 nan 0.000 0.542 331 G N 0.695 109.654 108.800 0.264 0.000 2.539 331 G HA2 -0.330 3.630 3.960 0.000 0.000 0.256 331 G HA3 -0.330 3.630 3.960 0.000 0.000 0.256 331 G C -1.135 174.117 174.900 0.585 0.000 1.233 331 G CA 0.100 45.419 45.100 0.365 0.000 0.936 331 G HN 0.180 nan 8.290 nan 0.000 0.571 332 W N 3.252 124.701 121.300 0.249 0.000 2.330 332 W HA 0.532 5.192 4.660 0.000 0.000 0.286 332 W C -1.952 174.601 176.519 0.056 0.000 1.019 332 W CA -1.953 55.461 57.345 0.114 0.000 1.485 332 W CB -0.019 29.469 29.460 0.047 0.000 1.457 332 W HN 0.706 nan 8.180 nan 0.000 0.359 333 P HA 0.217 nan 4.420 nan 0.000 0.271 333 P C 0.703 178.111 177.300 0.181 0.000 1.218 333 P CA 0.129 63.383 63.100 0.257 0.000 0.780 333 P CB 1.279 33.151 31.700 0.287 0.000 0.901 334 A N 2.512 125.382 122.820 0.082 0.000 1.978 334 A HA -0.152 4.169 4.320 0.000 0.000 0.220 334 A C 2.084 179.682 177.584 0.023 0.000 1.170 334 A CA 1.738 53.782 52.037 0.012 0.000 0.636 334 A CB -1.350 17.642 19.000 -0.014 0.000 0.810 334 A HN 0.445 nan 8.150 nan 0.000 0.448 335 V N -0.246 119.693 119.914 0.041 0.000 2.867 335 V HA 0.001 4.121 4.120 0.000 0.000 0.260 335 V C 0.634 176.751 176.094 0.039 0.000 1.099 335 V CA 1.013 63.310 62.300 -0.005 0.000 1.122 335 V CB -0.424 31.409 31.823 0.016 0.000 0.708 335 V HN 0.444 nan 8.190 nan 0.000 0.490 336 L N 0.971 122.232 121.223 0.063 0.000 2.272 336 L HA 0.421 4.762 4.340 0.000 0.000 0.284 336 L C 1.357 178.358 176.870 0.219 0.000 1.045 336 L CA -0.213 54.656 54.840 0.048 0.000 0.842 336 L CB 0.920 42.807 42.059 -0.287 0.000 1.224 336 L HN 0.125 nan 8.230 nan 0.000 0.430 337 R N 1.441 122.033 120.500 0.154 0.000 2.193 337 R HA 0.076 4.416 4.340 0.000 0.000 0.213 337 R C -0.018 176.418 176.300 0.226 0.000 1.055 337 R CA 0.801 56.994 56.100 0.156 0.000 0.995 337 R CB 0.205 30.545 30.300 0.067 0.000 0.893 337 R HN 0.502 nan 8.270 nan 0.000 0.459 338 K N 0.478 120.951 120.400 0.121 0.000 2.502 338 K HA 0.404 4.725 4.320 0.000 0.000 0.257 338 K C -1.239 175.216 176.600 -0.241 0.000 0.938 338 K CA -0.593 55.708 56.287 0.023 0.000 0.819 338 K CB 2.531 35.023 32.500 -0.013 0.000 1.333 338 K HN -0.122 nan 8.250 nan 0.000 0.434 339 L N 3.792 124.776 121.223 -0.398 0.000 2.324 339 L HA 0.425 4.765 4.340 0.000 0.000 0.274 339 L C 0.856 177.547 176.870 -0.299 0.000 1.012 339 L CA -0.432 54.099 54.840 -0.515 0.000 0.859 339 L CB 1.062 42.632 42.059 -0.816 0.000 1.224 339 L HN 0.550 nan 8.230 nan 0.000 0.429 340 R N 2.403 122.760 120.500 -0.238 0.000 2.090 340 R HA 0.162 4.502 4.340 0.000 0.000 0.219 340 R C -0.003 176.321 176.300 0.041 0.000 1.100 340 R CA 0.844 56.858 56.100 -0.143 0.000 0.991 340 R CB 0.444 30.577 30.300 -0.279 0.000 0.893 340 R HN 0.314 nan 8.270 nan 0.000 0.443 341 F N 2.048 121.903 119.950 -0.158 0.000 2.612 341 F HA 0.290 4.817 4.527 0.000 0.000 0.332 341 F C -0.751 174.976 175.800 -0.121 0.000 1.167 341 F CA -0.777 57.085 58.000 -0.231 0.000 0.970 341 F CB 1.695 40.579 39.000 -0.194 0.000 1.234 341 F HN -0.098 nan 8.300 nan 0.000 0.453 342 T N 2.355 116.686 114.554 -0.371 0.000 2.916 342 T HA 0.826 5.176 4.350 0.000 0.000 0.292 342 T C -0.256 174.217 174.700 -0.378 0.000 1.064 342 T CA -0.893 61.037 62.100 -0.283 0.000 1.011 342 T CB 1.708 70.507 68.868 -0.115 0.000 1.152 342 T HN 0.739 nan 8.240 nan 0.000 0.510 343 A N 1.321 123.982 122.820 -0.263 0.000 2.407 343 A HA 0.594 4.914 4.320 0.000 0.000 0.248 343 A C 0.237 177.748 177.584 -0.122 0.000 1.082 343 A CA -0.625 51.277 52.037 -0.224 0.000 0.785 343 A CB -0.034 18.857 19.000 -0.182 0.000 1.020 343 A HN 0.876 nan 8.150 nan 0.000 0.489 344 V N 4.870 124.747 119.914 -0.061 0.000 2.465 344 V HA 0.287 4.407 4.120 0.000 0.000 0.279 344 V C -1.112 175.025 176.094 0.072 0.000 1.045 344 V CA -0.915 61.418 62.300 0.054 0.000 0.938 344 V CB 0.602 32.554 31.823 0.216 0.000 0.986 344 V HN 1.015 nan 8.190 nan 0.000 0.467 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.130 63.100 0.050 0.000 0.800 345 P CB 0.000 31.722 31.700 0.036 0.000 0.726