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 1r7t_1_A DATA FIRST_RESID 63 DATA SEQUENCE MVSLPRMVYP QPKVLTPCRK DVLVVTPWLA PIVWEGTFNI DILNEQFRLQ DATA SEQUENCE NTTIGLTVFA IKKYVAFLKL FLETAEKHFM VGHRVHYYVF TDQPAAVPRV DATA SEQUENCE TLGTGRQLSV LEVXXXXXXX XXXXXXXXXX XXXCERRFLS EVDYLVCVDV DATA SEQUENCE DMEFRDHVGV EILTPLFGTL HPGFYGSSRE AFTYERRPQS QAYIPKDEGD DATA SEQUENCE FYYLGGFFGG SVQEVQRLTR ACHQAMMVDQ ANGIEAVWHD ESHLNKYLLR DATA SEQUENCE HKPTKVLSPE YLWDQQLLGW PAVLRKLRFT AVP 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 63 M HA 0.000 nan 4.480 nan 0.000 0.227 63 M C 0.000 176.291 176.300 -0.015 0.000 1.140 63 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 63 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 64 V N 1.903 121.809 119.914 -0.014 0.000 3.051 64 V HA 0.418 4.538 4.120 0.000 0.000 0.306 64 V C 0.547 176.638 176.094 -0.006 0.000 1.083 64 V CA -0.015 62.281 62.300 -0.006 0.000 1.104 64 V CB 1.078 32.900 31.823 -0.002 0.000 1.027 64 V HN 0.542 nan 8.190 nan 0.000 0.483 65 S N 3.081 118.782 115.700 0.001 0.000 2.564 65 S HA 0.368 4.839 4.470 0.000 0.000 0.278 65 S C -0.346 174.260 174.600 0.011 0.000 1.333 65 S CA -0.600 57.603 58.200 0.006 0.000 1.048 65 S CB -0.063 63.142 63.200 0.008 0.000 0.900 65 S HN 0.463 nan 8.310 nan 0.000 0.505 66 L N 5.858 127.092 121.223 0.017 0.000 2.436 66 L HA 0.430 4.770 4.340 0.000 0.000 0.265 66 L C -1.316 175.574 176.870 0.034 0.000 1.168 66 L CA -1.616 53.241 54.840 0.029 0.000 0.815 66 L CB 0.234 42.318 42.059 0.042 0.000 1.109 66 L HN 0.634 nan 8.230 nan 0.000 0.462 67 P HA 0.169 nan 4.420 nan 0.000 0.282 67 P C -1.059 176.267 177.300 0.044 0.000 1.287 67 P CA -0.900 62.221 63.100 0.034 0.000 0.792 67 P CB 0.674 32.393 31.700 0.031 0.000 1.163 68 R N 0.744 121.262 120.500 0.030 0.000 2.522 68 R HA 0.318 4.659 4.340 0.000 0.000 0.284 68 R C -0.468 175.855 176.300 0.038 0.000 1.032 68 R CA 0.350 56.463 56.100 0.022 0.000 1.049 68 R CB -0.090 30.211 30.300 0.003 0.000 0.956 68 R HN 0.450 nan 8.270 nan 0.000 0.422 69 M N 4.007 123.632 119.600 0.042 0.000 2.446 69 M HA 0.311 4.791 4.480 0.000 0.000 0.294 69 M C -1.335 174.925 176.300 -0.067 0.000 1.158 69 M CA -1.104 54.249 55.300 0.089 0.000 0.899 69 M CB 2.713 35.488 32.600 0.293 0.000 1.687 69 M HN 0.274 nan 8.290 nan 0.000 0.455 70 V N 3.496 123.393 119.914 -0.029 0.000 2.384 70 V HA 0.650 4.771 4.120 0.000 0.000 0.287 70 V C -1.299 174.778 176.094 -0.029 0.000 1.020 70 V CA -0.466 61.748 62.300 -0.143 0.000 0.850 70 V CB 0.897 32.683 31.823 -0.063 0.000 0.987 70 V HN 0.819 nan 8.190 nan 0.000 0.436 71 Y N 3.376 123.678 120.300 0.004 0.000 2.656 71 Y HA 0.787 5.337 4.550 0.000 0.000 0.334 71 Y C -3.014 172.887 175.900 0.000 0.000 1.179 71 Y CA -3.318 54.783 58.100 0.002 0.000 1.050 71 Y CB 0.054 38.518 38.460 0.007 0.000 1.308 71 Y HN 0.432 nan 8.280 nan 0.000 0.456 72 P HA 0.052 nan 4.420 nan 0.000 0.262 72 P C -0.875 176.546 177.300 0.203 0.000 1.182 72 P CA -0.095 63.091 63.100 0.143 0.000 0.761 72 P CB 0.598 32.357 31.700 0.098 0.000 0.795 73 Q N 4.698 124.556 119.800 0.097 0.000 2.297 73 Q HA 0.132 4.472 4.340 0.000 0.000 0.267 73 Q C -1.851 174.205 176.000 0.092 0.000 1.006 73 Q CA -1.705 54.156 55.803 0.096 0.000 0.896 73 Q CB 0.304 29.062 28.738 0.032 0.000 1.186 73 Q HN 0.338 nan 8.270 nan 0.000 0.392 74 P HA 0.009 nan 4.420 nan 0.000 0.266 74 P C -1.428 175.899 177.300 0.044 0.000 1.195 74 P CA 0.316 63.456 63.100 0.067 0.000 0.768 74 P CB 0.485 32.227 31.700 0.069 0.000 0.838 75 K N 2.052 122.469 120.400 0.029 0.000 2.299 75 K HA 0.212 4.532 4.320 0.000 0.000 0.268 75 K C 1.239 177.849 176.600 0.016 0.000 1.075 75 K CA -0.664 55.634 56.287 0.019 0.000 0.936 75 K CB 1.026 33.533 32.500 0.011 0.000 1.228 75 K HN 0.070 nan 8.250 nan 0.000 0.454 76 V N 2.867 122.792 119.914 0.018 0.000 2.380 76 V HA -0.236 3.884 4.120 0.000 0.000 0.251 76 V C 1.400 177.500 176.094 0.011 0.000 1.063 76 V CA 1.625 63.934 62.300 0.016 0.000 1.055 76 V CB -0.411 31.422 31.823 0.016 0.000 0.657 76 V HN 0.697 nan 8.190 nan 0.000 0.455 77 L N -0.277 120.950 121.223 0.008 0.000 2.848 77 L HA 0.229 4.570 4.340 0.000 0.000 0.240 77 L C 0.042 176.913 176.870 0.001 0.000 1.232 77 L CA 0.150 54.993 54.840 0.004 0.000 1.031 77 L CB -0.071 41.990 42.059 0.003 0.000 1.338 77 L HN 0.208 nan 8.230 nan 0.000 0.509 78 T N 0.057 114.611 114.554 0.001 0.000 2.985 78 T HA 0.344 4.695 4.350 0.000 0.000 0.315 78 T C -2.398 172.298 174.700 -0.007 0.000 1.001 78 T CA -1.077 61.021 62.100 -0.004 0.000 1.016 78 T CB 1.887 70.752 68.868 -0.004 0.000 0.993 78 T HN -0.148 nan 8.240 nan 0.000 0.454 79 P HA 0.192 nan 4.420 nan 0.000 0.269 79 P C 0.633 177.920 177.300 -0.023 0.000 1.209 79 P CA -0.453 62.638 63.100 -0.016 0.000 0.776 79 P CB 0.499 32.185 31.700 -0.023 0.000 0.876 80 C N 1.724 121.012 119.300 -0.021 0.000 2.455 80 C HA -0.039 4.421 4.460 0.000 0.000 0.281 80 C C 1.104 176.062 174.990 -0.053 0.000 1.237 80 C CA 0.796 59.798 59.018 -0.027 0.000 1.726 80 C CB -0.879 26.856 27.740 -0.008 0.000 2.068 80 C HN 0.505 nan 8.230 nan 0.000 0.466 81 R N 0.408 120.862 120.500 -0.077 0.000 2.686 81 R HA 0.321 4.662 4.340 0.000 0.000 0.286 81 R C -0.205 176.025 176.300 -0.117 0.000 0.969 81 R CA -0.290 55.734 56.100 -0.127 0.000 0.898 81 R CB 1.100 31.264 30.300 -0.227 0.000 1.183 81 R HN 0.432 nan 8.270 nan 0.000 0.456 82 K N 0.564 120.898 120.400 -0.110 0.000 2.374 82 K HA 0.044 4.364 4.320 0.000 0.000 0.202 82 K C 0.196 176.737 176.600 -0.098 0.000 1.040 82 K CA 0.182 56.418 56.287 -0.084 0.000 1.085 82 K CB 0.701 33.166 32.500 -0.058 0.000 0.873 82 K HN 0.508 nan 8.250 nan 0.000 0.539 83 D N 0.302 120.612 120.400 -0.150 0.000 2.417 83 D HA -0.020 4.620 4.640 0.000 0.000 0.207 83 D C 0.686 176.854 176.300 -0.222 0.000 1.075 83 D CA 0.106 54.012 54.000 -0.156 0.000 0.851 83 D CB 0.293 41.000 40.800 -0.155 0.000 0.976 83 D HN 0.006 nan 8.370 nan 0.000 0.505 84 V N -2.269 117.447 119.914 -0.330 0.000 3.114 84 V HA 0.549 4.669 4.120 0.000 0.000 0.308 84 V C -0.910 175.040 176.094 -0.240 0.000 1.168 84 V CA -1.471 60.581 62.300 -0.413 0.000 1.015 84 V CB 2.202 33.326 31.823 -1.165 0.000 1.050 84 V HN -0.021 nan 8.190 nan 0.000 0.433 85 L N 3.295 124.493 121.223 -0.042 0.000 2.360 85 L HA 0.548 4.889 4.340 0.000 0.000 0.276 85 L C 0.873 177.838 176.870 0.158 0.000 1.121 85 L CA 0.713 55.601 54.840 0.081 0.000 0.845 85 L CB 1.529 43.700 42.059 0.187 0.000 1.143 85 L HN 0.901 nan 8.230 nan 0.000 0.452 86 V N 3.500 123.477 119.914 0.105 0.000 3.483 86 V HA 0.419 4.539 4.120 0.000 0.000 0.301 86 V C 0.112 176.276 176.094 0.116 0.000 1.389 86 V CA 0.093 62.501 62.300 0.181 0.000 1.101 86 V CB 0.238 32.133 31.823 0.120 0.000 0.971 86 V HN 0.491 nan 8.190 nan 0.000 0.434 87 V N 0.998 120.950 119.914 0.064 0.000 2.924 87 V HA 0.626 4.746 4.120 0.000 0.000 0.300 87 V C 0.133 176.185 176.094 -0.069 0.000 1.227 87 V CA 0.478 62.770 62.300 -0.013 0.000 0.954 87 V CB 2.428 34.246 31.823 -0.009 0.000 1.055 87 V HN 0.673 nan 8.190 nan 0.000 0.429 88 T N 3.701 118.110 114.554 -0.241 0.000 2.816 88 T HA 0.467 4.817 4.350 0.000 0.000 0.282 88 T C -1.936 172.540 174.700 -0.374 0.000 0.993 88 T CA -1.122 60.707 62.100 -0.452 0.000 0.994 88 T CB 1.260 69.344 68.868 -1.305 0.000 1.025 88 T HN 0.524 nan 8.240 nan 0.000 0.529 89 P HA 0.085 nan 4.420 nan 0.000 0.225 89 P C 0.360 177.744 177.300 0.139 0.000 1.148 89 P CA 0.603 63.708 63.100 0.008 0.000 0.779 89 P CB -0.159 31.626 31.700 0.142 0.000 0.780 90 W N -1.877 119.488 121.300 0.108 0.000 3.223 90 W HA 0.504 5.164 4.660 0.000 0.000 0.389 90 W C -0.244 176.326 176.519 0.084 0.000 1.118 90 W CA -0.517 56.879 57.345 0.085 0.000 1.902 90 W CB -0.921 28.589 29.460 0.083 0.000 1.094 90 W HN -0.327 nan 8.180 nan 0.000 0.666 91 L N 0.416 121.616 121.223 -0.037 0.000 3.898 91 L HA -0.249 4.091 4.340 0.000 0.000 0.407 91 L C 0.561 177.414 176.870 -0.027 0.000 1.207 91 L CA 0.540 55.368 54.840 -0.021 0.000 0.931 91 L CB -2.172 39.923 42.059 0.061 0.000 2.014 91 L HN 0.382 nan 8.230 nan 0.000 0.858 92 A N 0.592 123.313 122.820 -0.166 0.000 2.290 92 A HA 0.778 5.099 4.320 0.000 0.000 0.310 92 A C -1.894 175.637 177.584 -0.088 0.000 1.202 92 A CA -1.279 50.730 52.037 -0.047 0.000 0.837 92 A CB 0.615 19.648 19.000 0.055 0.000 1.139 92 A HN 0.084 nan 8.150 nan 0.000 0.509 93 P HA 0.232 nan 4.420 nan 0.000 0.271 93 P C -0.777 176.495 177.300 -0.047 0.000 1.218 93 P CA 0.222 63.311 63.100 -0.018 0.000 0.780 93 P CB 0.765 32.466 31.700 0.003 0.000 0.901 94 I N 2.308 122.875 120.570 -0.006 0.000 2.354 94 I HA 0.141 4.311 4.170 0.000 0.000 0.286 94 I C 0.183 176.284 176.117 -0.027 0.000 1.007 94 I CA -1.174 60.090 61.300 -0.060 0.000 1.167 94 I CB 1.654 39.684 38.000 0.050 0.000 1.320 94 I HN 0.001 nan 8.210 nan 0.000 0.458 95 V N 6.288 126.080 119.914 -0.204 0.000 2.403 95 V HA 0.032 4.153 4.120 0.000 0.000 0.265 95 V C -0.554 175.486 176.094 -0.091 0.000 1.034 95 V CA 0.041 62.272 62.300 -0.115 0.000 1.036 95 V CB -0.879 30.745 31.823 -0.330 0.000 1.032 95 V HN 0.561 nan 8.190 nan 0.000 0.478 96 W N 2.058 123.467 121.300 0.180 0.000 2.781 96 W HA 0.578 5.238 4.660 0.001 0.000 0.345 96 W C 0.191 176.799 176.519 0.149 0.000 1.085 96 W CA -0.979 56.452 57.345 0.144 0.000 1.198 96 W CB 1.199 30.686 29.460 0.044 0.000 1.423 96 W HN 0.442 nan 8.180 nan 0.000 0.532 97 E N 0.654 121.047 120.200 0.322 0.000 2.413 97 E HA 0.361 4.712 4.350 0.000 0.000 0.263 97 E C 1.092 177.675 176.600 -0.029 0.000 1.015 97 E CA 1.910 58.343 56.400 0.054 0.000 0.916 97 E CB 0.527 30.247 29.700 0.034 0.000 0.947 97 E HN 0.695 nan 8.360 nan 0.000 0.440 98 G N 2.735 111.390 108.800 -0.242 0.000 2.194 98 G HA2 -0.318 3.643 3.960 0.000 0.000 0.236 98 G HA3 -0.318 3.643 3.960 0.000 0.000 0.236 98 G C 0.915 175.741 174.900 -0.125 0.000 0.987 98 G CA 0.837 45.835 45.100 -0.169 0.000 0.635 98 G HN 0.855 nan 8.290 nan 0.000 0.520 99 T N -1.479 113.035 114.554 -0.067 0.000 3.044 99 T HA 0.569 4.919 4.350 0.000 0.000 0.250 99 T C 0.610 175.378 174.700 0.112 0.000 1.081 99 T CA 0.900 63.045 62.100 0.075 0.000 1.040 99 T CB -0.094 68.913 68.868 0.232 0.000 0.962 99 T HN 1.397 nan 8.240 nan 0.000 0.506 100 F N -0.282 119.673 119.950 0.009 0.000 2.599 100 F HA 0.701 5.229 4.527 0.000 0.000 0.311 100 F C -0.964 174.805 175.800 -0.051 0.000 1.076 100 F CA -1.933 56.054 58.000 -0.022 0.000 0.937 100 F CB 1.081 40.072 39.000 -0.016 0.000 1.282 100 F HN -0.213 nan 8.300 nan 0.000 0.460 101 N N 2.888 121.650 118.700 0.104 0.000 2.485 101 N HA 0.146 4.887 4.740 0.000 0.000 0.243 101 N C 0.430 176.022 175.510 0.138 0.000 0.987 101 N CA -0.276 52.769 53.050 -0.009 0.000 0.940 101 N CB 1.212 39.600 38.487 -0.165 0.000 1.122 101 N HN 0.924 nan 8.380 nan 0.000 0.509 102 I N 3.342 124.033 120.570 0.202 0.000 2.454 102 I HA -0.173 3.997 4.170 0.000 0.000 0.254 102 I C 1.285 177.460 176.117 0.098 0.000 1.156 102 I CA 1.285 62.709 61.300 0.207 0.000 1.433 102 I CB 0.010 38.084 38.000 0.124 0.000 1.082 102 I HN 0.498 nan 8.210 nan 0.000 0.432 103 D N 0.296 120.722 120.400 0.043 0.000 2.117 103 D HA -0.140 4.500 4.640 0.000 0.000 0.198 103 D C 2.331 178.650 176.300 0.031 0.000 0.982 103 D CA 1.563 55.585 54.000 0.037 0.000 0.828 103 D CB -0.085 40.730 40.800 0.025 0.000 0.967 103 D HN 0.392 nan 8.370 nan 0.000 0.464 104 I N 0.720 121.274 120.570 -0.027 0.000 2.202 104 I HA -0.220 3.950 4.170 0.000 0.000 0.242 104 I C 2.490 178.634 176.117 0.045 0.000 1.091 104 I CA 0.654 61.932 61.300 -0.036 0.000 1.368 104 I CB -0.195 37.713 38.000 -0.153 0.000 1.058 104 I HN -0.052 nan 8.210 nan 0.000 0.410 105 L N 0.481 121.753 121.223 0.082 0.000 2.042 105 L HA -0.235 4.105 4.340 0.000 0.000 0.210 105 L C 2.359 179.387 176.870 0.263 0.000 1.076 105 L CA 1.250 56.191 54.840 0.168 0.000 0.749 105 L CB -0.813 41.310 42.059 0.107 0.000 0.893 105 L HN 0.330 nan 8.230 nan 0.000 0.432 106 N N -0.298 118.524 118.700 0.202 0.000 2.120 106 N HA -0.181 4.559 4.740 0.000 0.000 0.188 106 N C 1.814 177.477 175.510 0.254 0.000 1.024 106 N CA 1.088 54.311 53.050 0.288 0.000 0.852 106 N CB -0.159 38.455 38.487 0.211 0.000 1.003 106 N HN 0.296 nan 8.380 nan 0.000 0.424 107 E N 1.413 121.699 120.200 0.144 0.000 2.038 107 E HA -0.176 4.174 4.350 0.000 0.000 0.195 107 E C 1.970 178.618 176.600 0.081 0.000 1.000 107 E CA 1.000 57.456 56.400 0.093 0.000 0.803 107 E CB -0.283 29.455 29.700 0.064 0.000 0.750 107 E HN 0.511 nan 8.360 nan 0.000 0.448 108 Q N -0.662 119.171 119.800 0.054 0.000 2.077 108 Q HA -0.168 4.172 4.340 0.000 0.000 0.206 108 Q C 2.180 178.096 176.000 -0.141 0.000 0.989 108 Q CA 1.597 57.355 55.803 -0.076 0.000 0.853 108 Q CB -0.279 28.358 28.738 -0.168 0.000 0.907 108 Q HN 0.254 nan 8.270 nan 0.000 0.418 109 F N -0.054 119.930 119.950 0.056 0.000 2.293 109 F HA -0.045 4.482 4.527 0.000 0.000 0.297 109 F C 2.400 178.287 175.800 0.145 0.000 1.089 109 F CA 0.521 58.568 58.000 0.077 0.000 1.377 109 F CB 0.093 39.081 39.000 -0.020 0.000 1.051 109 F HN -0.080 nan 8.300 nan 0.000 0.511 110 R N 0.482 121.164 120.500 0.302 0.000 2.092 110 R HA -0.037 4.303 4.340 0.000 0.000 0.231 110 R C 2.167 178.522 176.300 0.092 0.000 1.119 110 R CA 0.917 57.113 56.100 0.159 0.000 0.970 110 R CB -1.107 29.215 30.300 0.036 0.000 0.864 110 R HN 0.335 nan 8.270 nan 0.000 0.440 111 L N 1.037 122.297 121.223 0.063 0.000 2.353 111 L HA -0.145 4.195 4.340 0.000 0.000 0.220 111 L C 1.763 178.650 176.870 0.027 0.000 1.133 111 L CA 0.990 55.847 54.840 0.029 0.000 0.798 111 L CB -0.194 41.869 42.059 0.007 0.000 0.922 111 L HN 0.079 nan 8.230 nan 0.000 0.445 112 Q N -0.632 119.195 119.800 0.045 0.000 2.319 112 Q HA 0.016 4.357 4.340 0.000 0.000 0.202 112 Q C 0.212 176.267 176.000 0.091 0.000 0.896 112 Q CA -0.060 55.773 55.803 0.050 0.000 0.942 112 Q CB 0.054 28.813 28.738 0.035 0.000 1.083 112 Q HN 0.361 nan 8.270 nan 0.000 0.510 113 N N 1.377 120.140 118.700 0.105 0.000 2.725 113 N HA -0.133 4.607 4.740 0.000 0.000 0.251 113 N C -1.215 174.383 175.510 0.146 0.000 1.031 113 N CA 0.733 53.846 53.050 0.105 0.000 0.720 113 N CB -1.121 37.406 38.487 0.066 0.000 0.930 113 N HN 0.026 nan 8.380 nan 0.000 0.543 114 T N 1.276 115.965 114.554 0.225 0.000 2.888 114 T HA 0.201 4.551 4.350 0.000 0.000 0.301 114 T C 0.379 175.207 174.700 0.213 0.000 1.001 114 T CA 0.400 62.665 62.100 0.275 0.000 1.147 114 T CB 0.626 69.744 68.868 0.416 0.000 0.931 114 T HN 0.248 nan 8.240 nan 0.000 0.541 115 T N 4.150 118.823 114.554 0.198 0.000 2.792 115 T HA 0.552 4.902 4.350 0.000 0.000 0.280 115 T C -0.212 174.597 174.700 0.181 0.000 0.990 115 T CA -0.534 61.661 62.100 0.159 0.000 0.960 115 T CB 0.543 69.500 68.868 0.148 0.000 0.939 115 T HN 0.303 nan 8.240 nan 0.000 0.439 116 I N 2.582 123.227 120.570 0.125 0.000 2.378 116 I HA 0.532 4.702 4.170 0.000 0.000 0.291 116 I C 0.853 177.073 176.117 0.171 0.000 0.992 116 I CA -0.331 61.052 61.300 0.138 0.000 1.154 116 I CB 1.578 39.581 38.000 0.006 0.000 1.315 116 I HN 0.704 nan 8.210 nan 0.000 0.448 117 G N 5.820 114.738 108.800 0.196 0.000 2.348 117 G HA2 0.592 4.552 3.960 0.000 0.000 0.312 117 G HA3 0.592 4.552 3.960 0.000 0.000 0.312 117 G C -1.304 173.703 174.900 0.179 0.000 1.126 117 G CA -0.366 44.887 45.100 0.255 0.000 0.865 117 G HN 0.456 nan 8.290 nan 0.000 0.474 118 L N 2.737 124.068 121.223 0.179 0.000 2.343 118 L HA 0.635 4.975 4.340 0.000 0.000 0.278 118 L C 0.483 177.488 176.870 0.226 0.000 0.996 118 L CA -0.537 54.354 54.840 0.085 0.000 0.831 118 L CB 1.751 43.737 42.059 -0.122 0.000 1.232 118 L HN 0.607 nan 8.230 nan 0.000 0.413 119 T N 2.803 117.448 114.554 0.151 0.000 2.824 119 T HA 0.826 5.177 4.350 0.000 0.000 0.280 119 T C -0.345 174.470 174.700 0.191 0.000 0.995 119 T CA -0.427 61.826 62.100 0.256 0.000 1.009 119 T CB 1.460 70.471 68.868 0.239 0.000 0.955 119 T HN 0.780 nan 8.240 nan 0.000 0.452 120 V N -0.212 119.827 119.914 0.208 0.000 2.971 120 V HA 0.791 4.911 4.120 0.000 0.000 0.309 120 V C -1.566 174.618 176.094 0.150 0.000 1.130 120 V CA -1.393 60.965 62.300 0.096 0.000 0.964 120 V CB 1.588 33.263 31.823 -0.246 0.000 1.029 120 V HN 0.812 nan 8.190 nan 0.000 0.427 121 F N 2.314 122.257 119.950 -0.012 0.000 2.402 121 F HA 0.839 5.366 4.527 0.001 0.000 0.355 121 F C 0.614 176.387 175.800 -0.045 0.000 1.123 121 F CA -0.557 57.464 58.000 0.035 0.000 1.021 121 F CB 2.006 40.986 39.000 -0.033 0.000 1.160 121 F HN 0.865 nan 8.300 nan 0.000 0.451 122 A N 5.275 128.171 122.820 0.126 0.000 2.644 122 A HA 0.702 5.022 4.320 0.000 0.000 0.343 122 A C -0.772 176.915 177.584 0.171 0.000 1.324 122 A CA -0.379 51.735 52.037 0.128 0.000 0.846 122 A CB -0.483 18.574 19.000 0.096 0.000 1.128 122 A HN 0.519 nan 8.150 nan 0.000 0.484 123 I N 1.782 122.476 120.570 0.206 0.000 2.437 123 I HA 0.388 4.559 4.170 0.000 0.000 0.298 123 I C 0.853 177.121 176.117 0.253 0.000 0.984 123 I CA 0.272 61.694 61.300 0.202 0.000 1.214 123 I CB 1.230 39.335 38.000 0.174 0.000 1.365 123 I HN 0.890 nan 8.210 nan 0.000 0.469 124 K N 3.473 123.973 120.400 0.168 0.000 1.751 124 K HA -0.294 4.026 4.320 0.000 0.000 0.134 124 K C 1.311 177.982 176.600 0.119 0.000 1.167 124 K CA 1.841 58.206 56.287 0.131 0.000 0.330 124 K CB -0.919 31.659 32.500 0.129 0.000 0.663 124 K HN 0.670 nan 8.250 nan 0.000 0.817 125 K N 1.292 121.732 120.400 0.066 0.000 2.209 125 K HA -0.150 4.170 4.320 0.000 0.000 0.204 125 K C 2.047 178.675 176.600 0.048 0.000 1.048 125 K CA 2.241 58.521 56.287 -0.012 0.000 0.940 125 K CB -0.509 31.920 32.500 -0.118 0.000 0.729 125 K HN 0.551 nan 8.250 nan 0.000 0.451 126 Y N 2.487 122.919 120.300 0.220 0.000 2.483 126 Y HA -0.150 4.400 4.550 0.000 0.000 0.291 126 Y C 2.422 178.517 175.900 0.326 0.000 1.143 126 Y CA 0.986 59.296 58.100 0.350 0.000 1.289 126 Y CB -0.554 37.981 38.460 0.124 0.000 0.983 126 Y HN -0.015 nan 8.280 nan 0.000 0.556 127 V N -2.521 117.564 119.914 0.286 0.000 2.828 127 V HA -0.219 3.901 4.120 0.000 0.000 0.260 127 V C 2.134 178.309 176.094 0.134 0.000 1.101 127 V CA 1.420 63.827 62.300 0.178 0.000 1.123 127 V CB -1.324 30.561 31.823 0.104 0.000 0.704 127 V HN 0.325 nan 8.190 nan 0.000 0.493 128 A N -0.407 122.466 122.820 0.088 0.000 2.168 128 A HA 0.158 4.478 4.320 0.000 0.000 0.215 128 A C 1.737 179.228 177.584 -0.155 0.000 1.152 128 A CA 1.223 53.203 52.037 -0.095 0.000 0.716 128 A CB -0.732 18.113 19.000 -0.258 0.000 0.794 128 A HN 0.596 nan 8.150 nan 0.000 0.465 129 F N -0.743 119.249 119.950 0.070 0.000 2.754 129 F HA 0.218 4.745 4.527 0.000 0.000 0.297 129 F C 1.708 177.587 175.800 0.132 0.000 1.122 129 F CA 0.024 58.084 58.000 0.099 0.000 1.400 129 F CB -0.224 38.850 39.000 0.123 0.000 1.117 129 F HN 0.082 nan 8.300 nan 0.000 0.587 130 L N 0.297 121.673 121.223 0.254 0.000 2.042 130 L HA -0.270 4.070 4.340 0.000 0.000 0.210 130 L C 2.657 179.648 176.870 0.201 0.000 1.076 130 L CA 1.603 56.565 54.840 0.203 0.000 0.749 130 L CB -0.541 41.583 42.059 0.109 0.000 0.893 130 L HN 0.118 nan 8.230 nan 0.000 0.432 131 K N 0.303 120.777 120.400 0.123 0.000 1.991 131 K HA -0.259 4.061 4.320 0.000 0.000 0.212 131 K C 2.173 178.840 176.600 0.112 0.000 1.049 131 K CA 1.752 58.089 56.287 0.082 0.000 0.932 131 K CB -0.216 32.307 32.500 0.039 0.000 0.717 131 K HN 0.070 nan 8.250 nan 0.000 0.441 132 L N 0.814 122.122 121.223 0.142 0.000 2.083 132 L HA -0.093 4.247 4.340 0.000 0.000 0.209 132 L C 2.042 179.046 176.870 0.223 0.000 1.083 132 L CA 1.466 56.401 54.840 0.157 0.000 0.752 132 L CB -0.652 41.501 42.059 0.155 0.000 0.899 132 L HN 0.272 nan 8.230 nan 0.000 0.433 133 F N -0.279 119.768 119.950 0.161 0.000 2.051 133 F HA -0.242 4.285 4.527 0.000 0.000 0.296 133 F C 2.101 178.013 175.800 0.188 0.000 1.122 133 F CA 2.037 60.170 58.000 0.220 0.000 1.201 133 F CB -0.374 38.742 39.000 0.194 0.000 0.978 133 F HN 0.012 nan 8.300 nan 0.000 0.472 134 L N 0.029 121.345 121.223 0.156 0.000 2.083 134 L HA -0.200 4.140 4.340 0.000 0.000 0.209 134 L C 2.402 179.194 176.870 -0.130 0.000 1.083 134 L CA 1.641 56.405 54.840 -0.126 0.000 0.752 134 L CB -0.841 41.127 42.059 -0.153 0.000 0.899 134 L HN 0.246 nan 8.230 nan 0.000 0.433 135 E N -0.204 119.979 120.200 -0.027 0.000 2.051 135 E HA -0.203 4.147 4.350 0.000 0.000 0.192 135 E C 2.174 178.771 176.600 -0.004 0.000 0.991 135 E CA 1.937 58.328 56.400 -0.014 0.000 0.799 135 E CB -0.150 29.563 29.700 0.021 0.000 0.748 135 E HN 0.606 nan 8.360 nan 0.000 0.449 136 T N -0.804 113.784 114.554 0.057 0.000 2.904 136 T HA 0.047 4.397 4.350 0.000 0.000 0.267 136 T C 2.098 176.817 174.700 0.033 0.000 1.059 136 T CA 0.833 63.024 62.100 0.152 0.000 1.137 136 T CB -0.103 68.963 68.868 0.330 0.000 0.879 136 T HN 0.140 nan 8.240 nan 0.000 0.467 137 A N 1.981 124.691 122.820 -0.183 0.000 1.902 137 A HA -0.091 4.230 4.320 0.000 0.000 0.217 137 A C 2.437 179.891 177.584 -0.216 0.000 1.181 137 A CA 1.369 53.055 52.037 -0.584 0.000 0.623 137 A CB -0.572 18.122 19.000 -0.510 0.000 0.818 137 A HN 0.415 nan 8.150 nan 0.000 0.443 138 E N 0.108 120.260 120.200 -0.080 0.000 2.204 138 E HA -0.151 4.199 4.350 0.000 0.000 0.195 138 E C 1.803 178.343 176.600 -0.099 0.000 0.990 138 E CA 1.217 57.602 56.400 -0.025 0.000 0.821 138 E CB -0.165 29.523 29.700 -0.018 0.000 0.750 138 E HN 0.689 nan 8.360 nan 0.000 0.477 139 K N -0.963 119.330 120.400 -0.179 0.000 2.262 139 K HA 0.015 4.335 4.320 0.000 0.000 0.200 139 K C 1.244 177.552 176.600 -0.487 0.000 1.049 139 K CA 0.666 56.746 56.287 -0.345 0.000 0.979 139 K CB 0.178 32.399 32.500 -0.464 0.000 0.773 139 K HN 0.213 nan 8.250 nan 0.000 0.474 140 H N -2.288 116.737 119.070 -0.075 0.000 3.241 140 H HA 0.146 4.702 4.556 0.000 0.000 0.260 140 H C -0.748 174.456 175.328 -0.206 0.000 1.084 140 H CA -0.519 55.486 56.048 -0.072 0.000 1.203 140 H CB 0.595 30.396 29.762 0.065 0.000 1.524 140 H HN -0.066 nan 8.280 nan 0.000 0.521 141 F N 2.790 122.475 119.950 -0.442 0.000 2.371 141 F HA 0.218 4.745 4.527 0.000 0.000 0.363 141 F C 0.253 175.865 175.800 -0.313 0.000 1.122 141 F CA -0.969 56.720 58.000 -0.517 0.000 1.129 141 F CB 0.497 38.970 39.000 -0.877 0.000 1.173 141 F HN 0.056 nan 8.300 nan 0.000 0.489 142 M N 4.679 123.762 119.600 -0.861 0.000 2.503 142 M HA -0.192 4.288 4.480 0.000 0.000 0.199 142 M C -0.374 175.810 176.300 -0.194 0.000 0.466 142 M CA 0.352 55.267 55.300 -0.642 0.000 0.510 142 M CB -2.887 29.174 32.600 -0.899 0.000 1.858 142 M HN 0.176 nan 8.290 nan 0.000 0.799 143 V N 0.653 120.492 119.914 -0.125 0.000 2.509 143 V HA 0.304 4.425 4.120 0.000 0.000 0.297 143 V C 1.693 177.791 176.094 0.006 0.000 1.014 143 V CA 1.657 63.932 62.300 -0.041 0.000 1.127 143 V CB 0.414 32.221 31.823 -0.026 0.000 0.925 143 V HN 0.936 nan 8.190 nan 0.000 0.480 144 G N 3.863 112.630 108.800 -0.055 0.000 2.218 144 G HA2 -0.160 3.801 3.960 0.000 0.000 0.216 144 G HA3 -0.160 3.801 3.960 0.000 0.000 0.216 144 G C -0.088 174.605 174.900 -0.345 0.000 0.994 144 G CA 0.053 45.048 45.100 -0.174 0.000 0.637 144 G HN 0.790 nan 8.290 nan 0.000 0.505 145 H N -0.129 118.887 119.070 -0.090 0.000 2.676 145 H HA 0.772 5.328 4.556 0.000 0.000 0.352 145 H C 0.513 175.794 175.328 -0.078 0.000 1.193 145 H CA -0.745 55.255 56.048 -0.079 0.000 1.243 145 H CB 0.698 30.386 29.762 -0.123 0.000 1.751 145 H HN 0.214 nan 8.280 nan 0.000 0.567 146 R N 0.744 121.292 120.500 0.079 0.000 2.347 146 R HA 0.412 4.752 4.340 0.000 0.000 0.304 146 R C -0.974 175.333 176.300 0.012 0.000 1.072 146 R CA -0.282 55.836 56.100 0.030 0.000 0.980 146 R CB 0.496 30.825 30.300 0.048 0.000 0.986 146 R HN 0.185 nan 8.270 nan 0.000 0.448 147 V N 2.743 122.630 119.914 -0.044 0.000 2.709 147 V HA 0.234 4.354 4.120 0.000 0.000 0.308 147 V C -0.860 175.154 176.094 -0.133 0.000 1.062 147 V CA -0.773 61.465 62.300 -0.102 0.000 0.901 147 V CB 1.885 33.574 31.823 -0.225 0.000 1.003 147 V HN 0.787 nan 8.190 nan 0.000 0.425 148 H N 3.499 122.440 119.070 -0.214 0.000 2.800 148 H HA 0.540 5.096 4.556 0.000 0.000 0.322 148 H C -1.463 173.636 175.328 -0.381 0.000 0.979 148 H CA -0.577 55.307 56.048 -0.273 0.000 1.277 148 H CB 0.908 30.564 29.762 -0.175 0.000 1.484 148 H HN 0.624 nan 8.280 nan 0.000 0.512 149 Y N 3.830 124.137 120.300 0.011 0.000 2.304 149 Y HA 0.150 4.700 4.550 0.000 0.000 0.328 149 Y C -0.655 175.100 175.900 -0.240 0.000 1.123 149 Y CA -0.333 57.751 58.100 -0.026 0.000 1.218 149 Y CB 0.642 39.120 38.460 0.030 0.000 1.207 149 Y HN 0.561 nan 8.280 nan 0.000 0.495 150 Y N 1.594 122.006 120.300 0.186 0.000 2.376 150 Y HA 0.460 5.011 4.550 0.000 0.000 0.326 150 Y C -0.707 175.091 175.900 -0.170 0.000 0.970 150 Y CA -1.081 56.987 58.100 -0.053 0.000 1.248 150 Y CB 1.156 39.620 38.460 0.006 0.000 1.117 150 Y HN 0.254 nan 8.280 nan 0.000 0.476 151 V N 5.299 125.120 119.914 -0.155 0.000 2.318 151 V HA 0.249 4.369 4.120 0.000 0.000 0.271 151 V C -0.528 175.354 176.094 -0.354 0.000 1.030 151 V CA -0.737 61.467 62.300 -0.161 0.000 0.844 151 V CB -0.182 31.594 31.823 -0.079 0.000 1.015 151 V HN 0.469 nan 8.190 nan 0.000 0.460 152 F N 3.450 123.222 119.950 -0.297 0.000 2.404 152 F HA 0.590 5.118 4.527 0.000 0.000 0.358 152 F C 0.670 176.346 175.800 -0.206 0.000 1.120 152 F CA 0.094 57.865 58.000 -0.382 0.000 1.144 152 F CB 1.556 39.968 39.000 -0.981 0.000 1.133 152 F HN 0.442 nan 8.300 nan 0.000 0.495 153 T N 1.017 115.587 114.554 0.026 0.000 2.864 153 T HA 0.258 4.608 4.350 0.000 0.000 0.299 153 T C -0.003 174.736 174.700 0.066 0.000 1.166 153 T CA -0.719 61.417 62.100 0.059 0.000 1.007 153 T CB 1.294 70.182 68.868 0.034 0.000 1.219 153 T HN 0.607 nan 8.240 nan 0.000 0.506 154 D N 1.049 121.496 120.400 0.077 0.000 2.369 154 D HA 0.104 4.745 4.640 0.000 0.000 0.211 154 D C 0.221 176.550 176.300 0.048 0.000 1.077 154 D CA 0.138 54.177 54.000 0.066 0.000 0.842 154 D CB 0.297 41.143 40.800 0.076 0.000 0.947 154 D HN 0.560 nan 8.370 nan 0.000 0.509 155 Q N 0.317 120.143 119.800 0.044 0.000 3.230 155 Q HA 0.242 4.583 4.340 0.000 0.000 0.303 155 Q C -2.214 173.798 176.000 0.020 0.000 0.884 155 Q CA -1.521 54.301 55.803 0.032 0.000 0.859 155 Q CB 2.007 30.767 28.738 0.038 0.000 1.432 155 Q HN -0.046 nan 8.270 nan 0.000 0.403 156 P HA -0.256 nan 4.420 nan 0.000 0.217 156 P C 1.055 178.353 177.300 -0.003 0.000 1.151 156 P CA 1.570 64.668 63.100 -0.003 0.000 0.849 156 P CB 0.319 32.014 31.700 -0.007 0.000 0.787 157 A N -0.726 122.094 122.820 0.001 0.000 2.119 157 A HA 0.108 4.429 4.320 0.000 0.000 0.217 157 A C 2.101 179.686 177.584 0.001 0.000 1.153 157 A CA 1.418 53.455 52.037 -0.000 0.000 0.692 157 A CB -1.145 17.856 19.000 0.001 0.000 0.799 157 A HN 0.210 nan 8.150 nan 0.000 0.458 158 A N -0.578 122.246 122.820 0.007 0.000 2.218 158 A HA 0.400 4.720 4.320 0.000 0.000 0.209 158 A C 0.748 178.338 177.584 0.010 0.000 1.168 158 A CA 0.062 52.105 52.037 0.009 0.000 0.804 158 A CB -0.297 18.713 19.000 0.018 0.000 0.834 158 A HN 0.212 nan 8.150 nan 0.000 0.482 159 V N 3.824 123.741 119.914 0.005 0.000 2.450 159 V HA 0.109 4.229 4.120 0.000 0.000 0.281 159 V C -1.688 174.404 176.094 -0.004 0.000 1.019 159 V CA -1.183 61.117 62.300 0.001 0.000 1.062 159 V CB 0.055 31.871 31.823 -0.012 0.000 0.979 159 V HN 0.434 nan 8.190 nan 0.000 0.477 160 P HA 0.058 nan 4.420 nan 0.000 0.269 160 P C -0.358 176.932 177.300 -0.017 0.000 1.215 160 P CA -0.533 62.563 63.100 -0.006 0.000 0.780 160 P CB 0.662 32.363 31.700 0.002 0.000 0.898 161 R N 2.794 123.284 120.500 -0.017 0.000 2.308 161 R HA 0.262 4.602 4.340 0.000 0.000 0.325 161 R C -1.101 175.184 176.300 -0.025 0.000 1.161 161 R CA -0.335 55.752 56.100 -0.022 0.000 1.022 161 R CB -0.878 29.412 30.300 -0.017 0.000 1.091 161 R HN 0.248 nan 8.270 nan 0.000 0.497 162 V N 3.813 123.704 119.914 -0.038 0.000 2.472 162 V HA 0.255 4.375 4.120 0.000 0.000 0.290 162 V C 0.451 176.522 176.094 -0.039 0.000 1.037 162 V CA -0.616 61.659 62.300 -0.043 0.000 0.908 162 V CB 1.926 33.706 31.823 -0.071 0.000 0.985 162 V HN 0.629 nan 8.190 nan 0.000 0.454 163 T N 6.629 121.166 114.554 -0.028 0.000 2.814 163 T HA 0.501 4.851 4.350 0.000 0.000 0.297 163 T C -0.195 174.497 174.700 -0.014 0.000 0.956 163 T CA -0.017 62.071 62.100 -0.019 0.000 1.123 163 T CB 0.079 68.938 68.868 -0.015 0.000 0.902 163 T HN 0.349 nan 8.240 nan 0.000 0.528 164 L N 2.286 123.508 121.223 -0.002 0.000 2.334 164 L HA 0.650 4.990 4.340 0.000 0.000 0.273 164 L C 1.175 178.054 176.870 0.015 0.000 1.013 164 L CA -1.252 53.603 54.840 0.025 0.000 0.816 164 L CB 1.332 43.425 42.059 0.056 0.000 1.278 164 L HN 0.715 nan 8.230 nan 0.000 0.431 165 G N 0.152 108.964 108.800 0.020 0.000 2.634 165 G HA2 0.208 4.168 3.960 0.000 0.000 0.255 165 G HA3 0.208 4.168 3.960 0.000 0.000 0.255 165 G C -0.037 174.861 174.900 -0.003 0.000 1.205 165 G CA -0.221 44.880 45.100 0.002 0.000 0.884 165 G HN 0.521 nan 8.290 nan 0.000 0.549 166 T N -1.027 113.519 114.554 -0.013 0.000 2.932 166 T HA 0.388 4.739 4.350 0.000 0.000 0.312 166 T C 1.632 176.318 174.700 -0.023 0.000 1.071 166 T CA 1.766 63.855 62.100 -0.019 0.000 1.128 166 T CB 0.010 68.866 68.868 -0.021 0.000 0.984 166 T HN 2.034 nan 8.240 nan 0.000 0.549 167 G N 3.732 112.515 108.800 -0.027 0.000 2.162 167 G HA2 -0.225 3.735 3.960 0.000 0.000 0.260 167 G HA3 -0.225 3.735 3.960 0.000 0.000 0.260 167 G C 0.068 174.943 174.900 -0.040 0.000 0.976 167 G CA 0.362 45.444 45.100 -0.031 0.000 0.655 167 G HN 0.853 nan 8.290 nan 0.000 0.533 168 R N 0.196 120.675 120.500 -0.036 0.000 2.561 168 R HA 0.624 4.965 4.340 0.000 0.000 0.297 168 R C 0.128 176.405 176.300 -0.037 0.000 0.969 168 R CA -0.652 55.426 56.100 -0.036 0.000 0.879 168 R CB 1.468 31.784 30.300 0.026 0.000 1.178 168 R HN 0.580 nan 8.270 nan 0.000 0.445 169 Q N 2.578 122.314 119.800 -0.106 0.000 2.528 169 Q HA 0.659 4.999 4.340 0.000 0.000 0.289 169 Q C -1.427 174.547 176.000 -0.043 0.000 1.091 169 Q CA -1.121 54.592 55.803 -0.149 0.000 0.797 169 Q CB 2.494 31.013 28.738 -0.364 0.000 1.466 169 Q HN 0.489 nan 8.270 nan 0.000 0.436 170 L N 0.592 121.797 121.223 -0.029 0.000 2.410 170 L HA 0.646 4.986 4.340 0.000 0.000 0.270 170 L C -1.516 175.352 176.870 -0.004 0.000 0.983 170 L CA -0.359 54.517 54.840 0.060 0.000 0.822 170 L CB 2.542 44.629 42.059 0.048 0.000 1.285 170 L HN 0.807 nan 8.230 nan 0.000 0.409 171 S N 3.131 118.832 115.700 0.002 0.000 2.502 171 S HA 0.591 5.062 4.470 0.000 0.000 0.304 171 S C -0.792 173.758 174.600 -0.083 0.000 1.097 171 S CA -0.520 57.673 58.200 -0.011 0.000 1.045 171 S CB 1.942 65.174 63.200 0.053 0.000 1.019 171 S HN 0.369 nan 8.310 nan 0.000 0.481 172 V N 4.886 124.750 119.914 -0.084 0.000 2.350 172 V HA 0.409 4.530 4.120 0.000 0.000 0.276 172 V C -0.785 175.217 176.094 -0.152 0.000 1.028 172 V CA -0.686 61.541 62.300 -0.122 0.000 0.860 172 V CB 0.913 32.693 31.823 -0.072 0.000 0.990 172 V HN 0.630 nan 8.190 nan 0.000 0.453 173 L N 4.410 125.469 121.223 -0.273 0.000 2.298 173 L HA 0.525 4.865 4.340 0.000 0.000 0.284 173 L C 0.195 176.995 176.870 -0.117 0.000 1.013 173 L CA -0.231 54.466 54.840 -0.239 0.000 0.824 173 L CB 1.271 43.052 42.059 -0.463 0.000 1.221 173 L HN 0.755 nan 8.230 nan 0.000 0.418 174 E N 2.837 123.015 120.200 -0.037 0.000 2.338 174 E HA 0.454 4.804 4.350 0.000 0.000 0.272 174 E C -0.551 176.083 176.600 0.058 0.000 1.029 174 E CA -0.414 55.992 56.400 0.011 0.000 0.872 174 E CB 1.439 31.144 29.700 0.008 0.000 1.015 174 E HN 0.471 nan 8.360 nan 0.000 0.417 197 E N 1.537 121.653 120.200 -0.140 0.000 2.086 197 E HA -0.215 4.135 4.350 0.000 0.000 0.200 197 E C 1.917 178.477 176.600 -0.066 0.000 1.012 197 E CA 2.253 58.608 56.400 -0.076 0.000 0.812 197 E CB -0.050 29.655 29.700 0.008 0.000 0.743 197 E HN 0.779 nan 8.360 nan 0.000 0.453 198 R N 0.029 120.494 120.500 -0.057 0.000 2.133 198 R HA -0.157 4.183 4.340 0.000 0.000 0.247 198 R C 2.261 178.536 176.300 -0.041 0.000 1.151 198 R CA 1.672 57.753 56.100 -0.032 0.000 0.971 198 R CB -0.601 29.681 30.300 -0.030 0.000 0.866 198 R HN 0.173 nan 8.270 nan 0.000 0.447 199 R N 0.145 120.572 120.500 -0.122 0.000 2.096 199 R HA -0.158 4.182 4.340 0.000 0.000 0.240 199 R C 1.963 178.233 176.300 -0.050 0.000 1.139 199 R CA 1.874 57.896 56.100 -0.130 0.000 0.952 199 R CB -0.429 29.714 30.300 -0.262 0.000 0.854 199 R HN 0.303 nan 8.270 nan 0.000 0.436 200 F N 0.872 120.765 119.950 -0.095 0.000 2.126 200 F HA -0.234 4.293 4.527 0.000 0.000 0.299 200 F C 2.333 178.099 175.800 -0.057 0.000 1.096 200 F CA 0.672 58.594 58.000 -0.130 0.000 1.255 200 F CB -0.180 38.711 39.000 -0.182 0.000 0.997 200 F HN 0.061 nan 8.300 nan 0.000 0.479 201 L N -0.220 121.091 121.223 0.147 0.000 2.127 201 L HA -0.247 4.093 4.340 0.000 0.000 0.211 201 L C 2.314 179.220 176.870 0.060 0.000 1.089 201 L CA 1.711 56.594 54.840 0.072 0.000 0.757 201 L CB -0.567 41.516 42.059 0.039 0.000 0.899 201 L HN 0.202 nan 8.230 nan 0.000 0.434 202 S N -2.637 113.105 115.700 0.070 0.000 2.524 202 S HA 0.084 4.554 4.470 0.000 0.000 0.215 202 S C 1.365 176.026 174.600 0.101 0.000 0.986 202 S CA -0.328 57.912 58.200 0.067 0.000 0.911 202 S CB 0.229 63.458 63.200 0.049 0.000 0.805 202 S HN 0.444 nan 8.310 nan 0.000 0.501 203 E N 0.985 121.274 120.200 0.149 0.000 2.372 203 E HA 0.206 4.556 4.350 0.000 0.000 0.201 203 E C 0.482 177.217 176.600 0.225 0.000 0.938 203 E CA 0.436 56.965 56.400 0.214 0.000 0.944 203 E CB 1.082 30.964 29.700 0.304 0.000 0.937 203 E HN 0.538 nan 8.360 nan 0.000 0.495 204 V N -1.694 118.333 119.914 0.188 0.000 3.102 204 V HA 0.349 4.470 4.120 0.000 0.000 0.312 204 V C -0.324 175.806 176.094 0.060 0.000 1.135 204 V CA -0.849 61.543 62.300 0.154 0.000 1.022 204 V CB 2.255 34.185 31.823 0.178 0.000 1.056 204 V HN -0.184 nan 8.190 nan 0.000 0.436 205 D N -0.352 120.073 120.400 0.040 0.000 2.324 205 D HA 0.194 4.835 4.640 0.000 0.000 0.212 205 D C -0.482 175.585 176.300 -0.389 0.000 0.984 205 D CA 1.470 55.380 54.000 -0.150 0.000 0.885 205 D CB 0.535 41.281 40.800 -0.091 0.000 0.996 205 D HN 0.647 nan 8.370 nan 0.000 0.505 206 Y N -0.210 120.113 120.300 0.038 0.000 2.545 206 Y HA 0.498 5.049 4.550 0.000 0.000 0.348 206 Y C -0.338 175.549 175.900 -0.023 0.000 1.002 206 Y CA -0.845 57.268 58.100 0.021 0.000 1.039 206 Y CB 2.224 40.710 38.460 0.043 0.000 1.271 206 Y HN -0.339 nan 8.280 nan 0.000 0.467 207 L N 2.951 124.230 121.223 0.093 0.000 2.362 207 L HA 0.716 5.056 4.340 0.000 0.000 0.275 207 L C -1.294 175.558 176.870 -0.030 0.000 0.998 207 L CA -1.049 53.744 54.840 -0.079 0.000 0.820 207 L CB 1.860 43.733 42.059 -0.310 0.000 1.270 207 L HN 0.356 nan 8.230 nan 0.000 0.415 208 V N 1.990 121.903 119.914 -0.001 0.000 2.409 208 V HA 0.339 4.459 4.120 0.000 0.000 0.291 208 V C -0.488 175.492 176.094 -0.190 0.000 1.020 208 V CA -0.616 61.705 62.300 0.035 0.000 0.848 208 V CB 1.585 33.568 31.823 0.265 0.000 0.990 208 V HN 0.820 nan 8.190 nan 0.000 0.430 209 C N 5.782 124.816 119.300 -0.444 0.000 2.281 209 C HA 0.845 5.305 4.460 0.000 0.000 0.323 209 C C 0.290 175.040 174.990 -0.400 0.000 1.270 209 C CA -0.824 57.887 59.018 -0.512 0.000 1.559 209 C CB 0.051 27.209 27.740 -0.971 0.000 2.239 209 C HN 0.805 nan 8.230 nan 0.000 0.488 210 V N -0.179 119.606 119.914 -0.216 0.000 3.167 210 V HA 0.700 4.820 4.120 0.000 0.000 0.310 210 V C -1.023 175.043 176.094 -0.046 0.000 1.207 210 V CA -0.529 61.691 62.300 -0.133 0.000 1.059 210 V CB 1.774 33.460 31.823 -0.228 0.000 1.079 210 V HN 0.621 nan 8.190 nan 0.000 0.446 211 D N 0.326 120.724 120.400 -0.003 0.000 2.283 211 D HA 0.357 4.997 4.640 0.000 0.000 0.248 211 D C 0.672 176.850 176.300 -0.203 0.000 1.072 211 D CA 0.032 53.963 54.000 -0.115 0.000 0.929 211 D CB 2.282 43.002 40.800 -0.133 0.000 1.182 211 D HN 0.482 nan 8.370 nan 0.000 0.433 212 V N 1.269 120.980 119.914 -0.338 0.000 2.649 212 V HA -0.130 3.990 4.120 0.000 0.000 0.248 212 V C 0.461 176.430 176.094 -0.209 0.000 1.054 212 V CA 0.976 62.999 62.300 -0.462 0.000 1.073 212 V CB -0.216 31.418 31.823 -0.315 0.000 0.699 212 V HN 0.504 nan 8.190 nan 0.000 0.463 213 D N 1.054 121.236 120.400 -0.364 0.000 2.885 213 D HA 0.137 4.777 4.640 0.000 0.000 0.234 213 D C 0.097 176.262 176.300 -0.224 0.000 1.129 213 D CA 0.231 53.889 54.000 -0.571 0.000 0.991 213 D CB -0.146 40.012 40.800 -1.071 0.000 1.137 213 D HN 0.290 nan 8.370 nan 0.000 0.459 214 M N 0.479 120.047 119.600 -0.053 0.000 2.716 214 M HA 0.427 4.907 4.480 0.000 0.000 0.278 214 M C -0.670 175.600 176.300 -0.050 0.000 1.281 214 M CA -0.597 54.536 55.300 -0.278 0.000 0.814 214 M CB 2.507 34.580 32.600 -0.878 0.000 1.719 214 M HN 0.231 nan 8.290 nan 0.000 0.457 215 E N 0.384 120.419 120.200 -0.276 0.000 2.352 215 E HA 0.601 4.951 4.350 0.000 0.000 0.280 215 E C -1.905 174.681 176.600 -0.023 0.000 0.930 215 E CA -0.635 55.764 56.400 -0.001 0.000 0.765 215 E CB 1.638 31.386 29.700 0.081 0.000 1.219 215 E HN 0.308 nan 8.360 nan 0.000 0.434 216 F N 1.665 121.743 119.950 0.213 0.000 2.427 216 F HA 0.403 4.931 4.527 0.001 0.000 0.352 216 F C 1.504 177.325 175.800 0.035 0.000 1.100 216 F CA -0.432 57.705 58.000 0.229 0.000 1.191 216 F CB 1.188 40.331 39.000 0.238 0.000 1.128 216 F HN 0.502 nan 8.300 nan 0.000 0.533 217 R N 0.169 120.645 120.500 -0.041 0.000 2.419 217 R HA 0.178 4.518 4.340 0.000 0.000 0.235 217 R C -0.480 175.483 176.300 -0.562 0.000 0.899 217 R CA 0.027 56.002 56.100 -0.208 0.000 1.048 217 R CB 0.532 30.773 30.300 -0.098 0.000 1.182 217 R HN 0.575 nan 8.270 nan 0.000 0.544 218 D N -1.293 118.722 120.400 -0.642 0.000 2.692 218 D HA 0.020 4.660 4.640 0.000 0.000 0.303 218 D C -1.430 174.799 176.300 -0.118 0.000 1.278 218 D CA -0.801 52.938 54.000 -0.436 0.000 0.852 218 D CB 0.947 41.665 40.800 -0.138 0.000 1.375 218 D HN -0.027 nan 8.370 nan 0.000 0.453 219 H N -0.199 118.893 119.070 0.036 0.000 3.094 219 H HA 0.321 4.877 4.556 0.000 0.000 0.320 219 H C -0.756 174.635 175.328 0.105 0.000 1.000 219 H CA 0.873 56.997 56.048 0.126 0.000 1.413 219 H CB 0.276 30.114 29.762 0.127 0.000 1.405 219 H HN -0.069 nan 8.280 nan 0.000 0.586 220 V N 6.283 125.943 119.914 -0.423 0.000 2.501 220 V HA 0.417 4.537 4.120 0.000 0.000 0.277 220 V C 0.629 176.367 176.094 -0.593 0.000 1.004 220 V CA 0.141 62.338 62.300 -0.171 0.000 0.862 220 V CB 1.122 33.154 31.823 0.348 0.000 1.035 220 V HN 1.044 nan 8.190 nan 0.000 0.448 221 G N 1.838 110.180 108.800 -0.763 0.000 3.217 221 G HA2 0.518 4.478 3.960 0.000 0.000 0.213 221 G HA3 0.518 4.478 3.960 0.000 0.000 0.213 221 G C 1.062 175.602 174.900 -0.600 0.000 1.294 221 G CA 0.236 44.946 45.100 -0.650 0.000 0.987 221 G HN 0.788 nan 8.290 nan 0.000 0.584 222 V N -0.330 119.182 119.914 -0.670 0.000 3.026 222 V HA -0.073 4.047 4.120 0.000 0.000 0.265 222 V C 2.238 177.826 176.094 -0.842 0.000 1.121 222 V CA 2.331 64.053 62.300 -0.963 0.000 1.142 222 V CB -0.741 30.362 31.823 -1.200 0.000 0.730 222 V HN 0.729 nan 8.190 nan 0.000 0.503 223 E N 2.706 122.518 120.200 -0.646 0.000 2.331 223 E HA -0.244 4.106 4.350 0.000 0.000 0.199 223 E C 1.983 178.172 176.600 -0.684 0.000 1.008 223 E CA 2.096 58.069 56.400 -0.712 0.000 0.843 223 E CB -0.636 28.288 29.700 -1.293 0.000 0.761 223 E HN 0.889 nan 8.360 nan 0.000 0.507 224 I N -1.629 118.487 120.570 -0.757 0.000 3.427 224 I HA 0.148 4.318 4.170 0.000 0.000 0.288 224 I C 0.886 176.496 176.117 -0.845 0.000 1.249 224 I CA -0.304 60.444 61.300 -0.921 0.000 1.421 224 I CB -0.082 37.245 38.000 -1.123 0.000 1.086 224 I HN -0.171 nan 8.210 nan 0.000 0.448 225 L N 2.481 123.240 121.223 -0.774 0.000 2.455 225 L HA 0.280 4.620 4.340 0.000 0.000 0.272 225 L C 0.293 176.978 176.870 -0.309 0.000 1.174 225 L CA 0.670 55.064 54.840 -0.742 0.000 0.869 225 L CB 0.399 41.630 42.059 -1.380 0.000 1.130 225 L HN 0.311 nan 8.230 nan 0.000 0.474 226 T N 2.386 116.944 114.554 0.008 0.000 2.722 226 T HA 0.250 4.600 4.350 0.000 0.000 0.314 226 T C -2.343 172.589 174.700 0.386 0.000 1.675 226 T CA -0.765 61.473 62.100 0.231 0.000 1.003 226 T CB 1.550 70.504 68.868 0.143 0.000 1.602 226 T HN 0.172 nan 8.240 nan 0.000 0.496 227 P HA 0.121 nan 4.420 nan 0.000 0.216 227 P C -0.296 177.116 177.300 0.188 0.000 1.153 227 P CA 0.767 64.002 63.100 0.225 0.000 0.858 227 P CB 0.169 31.959 31.700 0.151 0.000 0.789 228 L N -1.278 120.058 121.223 0.188 0.000 2.543 228 L HA 0.504 4.844 4.340 0.000 0.000 0.265 228 L C -1.571 175.404 176.870 0.175 0.000 0.945 228 L CA -1.181 53.729 54.840 0.117 0.000 0.869 228 L CB 1.040 43.145 42.059 0.077 0.000 1.294 228 L HN -0.145 nan 8.230 nan 0.000 0.405 229 F N 2.379 122.352 119.950 0.038 0.000 2.588 229 F HA 1.013 5.540 4.527 0.000 0.000 0.310 229 F C -0.092 175.689 175.800 -0.032 0.000 1.082 229 F CA -0.556 57.432 58.000 -0.021 0.000 0.929 229 F CB 1.605 40.549 39.000 -0.094 0.000 1.254 229 F HN 0.627 nan 8.300 nan 0.000 0.455 230 G N 0.437 109.314 108.800 0.128 0.000 2.600 230 G HA2 0.627 4.587 3.960 0.000 0.000 0.303 230 G HA3 0.627 4.587 3.960 0.000 0.000 0.303 230 G C -1.738 173.301 174.900 0.232 0.000 1.253 230 G CA -1.114 44.000 45.100 0.024 0.000 0.974 230 G HN 0.765 nan 8.290 nan 0.000 0.483 231 T N 0.982 115.692 114.554 0.261 0.000 2.841 231 T HA 0.419 4.769 4.350 0.000 0.000 0.283 231 T C 0.151 174.944 174.700 0.155 0.000 1.000 231 T CA -0.360 61.802 62.100 0.103 0.000 0.977 231 T CB 1.382 70.249 68.868 -0.001 0.000 0.979 231 T HN 0.324 nan 8.240 nan 0.000 0.446 232 L N 3.292 124.520 121.223 0.007 0.000 2.477 232 L HA 0.182 4.522 4.340 0.000 0.000 0.272 232 L C 0.841 177.813 176.870 0.169 0.000 1.157 232 L CA -0.420 54.434 54.840 0.024 0.000 0.889 232 L CB -0.086 41.940 42.059 -0.056 0.000 1.158 232 L HN 0.723 nan 8.230 nan 0.000 0.473 233 H N 6.538 125.708 119.070 0.167 0.000 3.070 233 H HA 0.007 4.563 4.556 0.000 0.000 0.313 233 H C -1.344 174.187 175.328 0.338 0.000 0.997 233 H CA -0.835 55.368 56.048 0.257 0.000 1.438 233 H CB 1.007 30.998 29.762 0.382 0.000 1.455 233 H HN 0.353 nan 8.280 nan 0.000 0.575 234 P HA -0.098 nan 4.420 nan 0.000 0.228 234 P C 0.807 178.258 177.300 0.251 0.000 1.151 234 P CA 1.513 64.719 63.100 0.177 0.000 0.770 234 P CB 0.293 31.789 31.700 -0.340 0.000 0.786 235 G N -2.454 106.625 108.800 0.466 0.000 3.159 235 G HA2 0.136 4.096 3.960 0.000 0.000 0.232 235 G HA3 0.136 4.096 3.960 0.000 0.000 0.232 235 G C 0.479 175.173 174.900 -0.343 0.000 1.116 235 G CA -0.035 45.090 45.100 0.041 0.000 0.767 235 G HN 0.140 nan 8.290 nan 0.000 0.547 236 F N -0.750 119.297 119.950 0.162 0.000 2.856 236 F HA 0.183 4.710 4.527 0.000 0.000 0.338 236 F C 1.776 177.709 175.800 0.222 0.000 1.100 236 F CA -1.359 56.690 58.000 0.082 0.000 1.150 236 F CB -0.198 38.747 39.000 -0.092 0.000 1.101 236 F HN 0.226 nan 8.300 nan 0.000 0.548 237 Y N -0.427 120.108 120.300 0.391 0.000 2.298 237 Y HA 0.024 4.575 4.550 0.001 0.000 0.287 237 Y C 1.852 177.977 175.900 0.375 0.000 1.164 237 Y CA 1.419 59.751 58.100 0.385 0.000 1.229 237 Y CB -1.149 37.527 38.460 0.361 0.000 0.977 237 Y HN 0.003 nan 8.280 nan 0.000 0.538 238 G N -0.165 108.515 108.800 -0.201 0.000 3.233 238 G HA2 0.200 4.160 3.960 0.000 0.000 0.234 238 G HA3 0.200 4.160 3.960 0.000 0.000 0.234 238 G C -0.034 174.867 174.900 0.002 0.000 1.137 238 G CA -0.051 44.997 45.100 -0.087 0.000 0.763 238 G HN 0.295 nan 8.290 nan 0.000 0.549 239 S N 0.285 116.048 115.700 0.105 0.000 2.652 239 S HA 0.520 4.991 4.470 0.000 0.000 0.270 239 S C 0.667 175.225 174.600 -0.070 0.000 1.243 239 S CA -0.455 57.782 58.200 0.063 0.000 0.999 239 S CB 1.431 64.752 63.200 0.201 0.000 0.973 239 S HN 0.489 nan 8.310 nan 0.000 0.544 240 S N 0.752 116.306 115.700 -0.244 0.000 2.632 240 S HA 0.273 4.743 4.470 0.000 0.000 0.271 240 S C 1.221 175.277 174.600 -0.906 0.000 1.260 240 S CA -0.853 57.115 58.200 -0.386 0.000 1.010 240 S CB 0.717 63.777 63.200 -0.233 0.000 0.965 240 S HN 0.799 nan 8.310 nan 0.000 0.534 241 R N 1.359 121.306 120.500 -0.922 0.000 2.091 241 R HA -0.191 4.150 4.340 0.000 0.000 0.238 241 R C 1.818 177.705 176.300 -0.689 0.000 1.136 241 R CA 1.799 57.197 56.100 -1.171 0.000 0.959 241 R CB -1.047 29.022 30.300 -0.385 0.000 0.856 241 R HN 0.896 nan 8.270 nan 0.000 0.437 242 E N 1.132 121.111 120.200 -0.368 0.000 2.267 242 E HA -0.171 4.180 4.350 0.000 0.000 0.197 242 E C 1.831 178.327 176.600 -0.172 0.000 0.998 242 E CA 1.200 57.487 56.400 -0.188 0.000 0.830 242 E CB -0.136 29.492 29.700 -0.119 0.000 0.751 242 E HN 0.538 nan 8.360 nan 0.000 0.491 243 A N 1.220 123.891 122.820 -0.248 0.000 2.132 243 A HA 0.146 4.467 4.320 0.000 0.000 0.213 243 A C 0.764 178.356 177.584 0.013 0.000 1.154 243 A CA -0.375 51.603 52.037 -0.098 0.000 0.753 243 A CB -0.490 18.464 19.000 -0.077 0.000 0.826 243 A HN 0.233 nan 8.150 nan 0.000 0.469 244 F N 1.184 120.979 119.950 -0.257 0.000 2.629 244 F HA 0.022 4.550 4.527 0.001 0.000 0.369 244 F C 1.623 177.052 175.800 -0.618 0.000 1.125 244 F CA 0.445 58.061 58.000 -0.639 0.000 1.330 244 F CB 0.684 39.062 39.000 -1.037 0.000 1.071 244 F HN 0.173 nan 8.300 nan 0.000 0.595 245 T N 1.032 115.138 114.554 -0.747 0.000 3.467 245 T HA 0.187 4.537 4.350 0.000 0.000 0.232 245 T C -0.087 174.688 174.700 0.125 0.000 0.876 245 T CA -0.361 61.576 62.100 -0.271 0.000 0.939 245 T CB -1.155 67.556 68.868 -0.261 0.000 1.165 245 T HN 0.370 nan 8.240 nan 0.000 0.615 246 Y N 0.863 121.261 120.300 0.163 0.000 2.335 246 Y HA 0.240 4.790 4.550 0.000 0.000 0.348 246 Y C 1.152 177.146 175.900 0.155 0.000 1.280 246 Y CA -1.290 56.942 58.100 0.220 0.000 1.504 246 Y CB 0.486 39.045 38.460 0.165 0.000 1.366 246 Y HN 0.257 nan 8.280 nan 0.000 0.621 247 E N 1.246 121.610 120.200 0.274 0.000 2.290 247 E HA 0.061 4.411 4.350 0.000 0.000 0.277 247 E C -0.163 176.584 176.600 0.244 0.000 1.035 247 E CA -0.175 56.324 56.400 0.166 0.000 0.873 247 E CB 0.607 30.339 29.700 0.053 0.000 1.029 247 E HN 0.379 nan 8.360 nan 0.000 0.419 248 R N 3.790 124.432 120.500 0.237 0.000 2.397 248 R HA 0.208 4.548 4.340 0.000 0.000 0.241 248 R C -0.109 176.355 176.300 0.274 0.000 0.914 248 R CA -0.071 56.228 56.100 0.333 0.000 1.071 248 R CB 0.082 30.509 30.300 0.211 0.000 1.116 248 R HN 0.394 nan 8.270 nan 0.000 0.524 249 R N 1.398 121.971 120.500 0.121 0.000 2.202 249 R HA 0.188 4.528 4.340 0.000 0.000 0.334 249 R C -1.740 174.334 176.300 -0.376 0.000 1.036 249 R CA -1.704 54.330 56.100 -0.111 0.000 0.878 249 R CB 0.938 31.200 30.300 -0.064 0.000 1.067 249 R HN -0.188 nan 8.270 nan 0.000 0.457 250 P HA -0.188 nan 4.420 nan 0.000 0.220 250 P C 0.482 177.573 177.300 -0.349 0.000 1.144 250 P CA 1.117 63.631 63.100 -0.977 0.000 0.800 250 P CB 0.386 31.666 31.700 -0.699 0.000 0.772 251 Q N -0.997 118.674 119.800 -0.214 0.000 2.123 251 Q HA -0.013 4.327 4.340 0.000 0.000 0.199 251 Q C 1.178 177.155 176.000 -0.038 0.000 0.966 251 Q CA 0.745 56.490 55.803 -0.098 0.000 0.845 251 Q CB -0.797 27.896 28.738 -0.075 0.000 0.907 251 Q HN 0.132 nan 8.270 nan 0.000 0.439 252 S N -0.073 115.615 115.700 -0.020 0.000 2.580 252 S HA 0.020 4.490 4.470 0.000 0.000 0.274 252 S C 0.911 175.563 174.600 0.085 0.000 1.329 252 S CA -0.549 57.673 58.200 0.037 0.000 1.036 252 S CB 0.713 63.926 63.200 0.022 0.000 0.919 252 S HN 0.161 nan 8.310 nan 0.000 0.515 253 Q N 2.683 122.546 119.800 0.105 0.000 2.224 253 Q HA -0.015 4.325 4.340 0.000 0.000 0.203 253 Q C 1.880 177.936 176.000 0.094 0.000 0.970 253 Q CA 1.347 57.224 55.803 0.123 0.000 0.865 253 Q CB -0.461 28.375 28.738 0.163 0.000 0.922 253 Q HN 0.830 nan 8.270 nan 0.000 0.445 254 A N -0.012 122.801 122.820 -0.011 0.000 2.259 254 A HA -0.040 4.280 4.320 0.000 0.000 0.208 254 A C 0.355 177.908 177.584 -0.052 0.000 1.201 254 A CA -0.426 51.520 52.037 -0.152 0.000 0.824 254 A CB -0.540 18.117 19.000 -0.571 0.000 0.838 254 A HN 0.286 nan 8.150 nan 0.000 0.485 255 Y N 0.835 121.088 120.300 -0.079 0.000 2.717 255 Y HA 0.302 4.852 4.550 0.000 0.000 0.330 255 Y C -0.314 175.551 175.900 -0.057 0.000 1.217 255 Y CA -0.188 57.884 58.100 -0.046 0.000 1.506 255 Y CB -0.046 38.399 38.460 -0.025 0.000 1.268 255 Y HN 0.215 nan 8.280 nan 0.000 0.561 256 I N 9.770 129.948 120.570 -0.652 0.000 2.497 256 I HA 0.259 4.429 4.170 0.000 0.000 0.284 256 I C -2.282 173.482 176.117 -0.589 0.000 1.060 256 I CA -2.217 58.690 61.300 -0.656 0.000 1.071 256 I CB 2.046 39.755 38.000 -0.486 0.000 1.216 256 I HN 0.515 nan 8.210 nan 0.000 0.442 257 P HA 0.036 nan 4.420 nan 0.000 0.270 257 P C 0.096 177.389 177.300 -0.012 0.000 1.227 257 P CA -0.283 62.686 63.100 -0.218 0.000 0.788 257 P CB 1.038 32.666 31.700 -0.121 0.000 0.926 258 K N 1.064 121.496 120.400 0.054 0.000 2.280 258 K HA -0.120 4.200 4.320 0.000 0.000 0.202 258 K C 1.087 177.703 176.600 0.028 0.000 1.047 258 K CA 1.513 57.833 56.287 0.054 0.000 0.942 258 K CB -0.756 31.768 32.500 0.041 0.000 0.739 258 K HN 0.600 nan 8.250 nan 0.000 0.457 259 D N -0.118 120.293 120.400 0.018 0.000 2.339 259 D HA 0.001 4.641 4.640 0.000 0.000 0.217 259 D C 0.010 176.318 176.300 0.012 0.000 1.050 259 D CA 0.037 54.041 54.000 0.007 0.000 0.856 259 D CB 0.051 40.853 40.800 0.003 0.000 0.922 259 D HN 0.111 nan 8.370 nan 0.000 0.518 260 E N -0.328 119.889 120.200 0.027 0.000 2.244 260 E HA 0.627 4.977 4.350 0.000 0.000 0.266 260 E C -0.305 176.386 176.600 0.152 0.000 0.914 260 E CA -1.063 55.355 56.400 0.030 0.000 0.794 260 E CB 2.120 31.788 29.700 -0.053 0.000 1.210 260 E HN 0.201 nan 8.360 nan 0.000 0.414 261 G N 1.885 110.775 108.800 0.150 0.000 2.801 261 G HA2 -0.085 3.875 3.960 0.000 0.000 0.648 261 G HA3 -0.085 3.875 3.960 0.000 0.000 0.648 261 G C -0.561 174.498 174.900 0.265 0.000 1.415 261 G CA -0.710 44.593 45.100 0.339 0.000 0.887 261 G HN 0.514 nan 8.290 nan 0.000 0.627 262 D N 0.283 120.820 120.400 0.227 0.000 2.527 262 D HA 0.276 4.916 4.640 0.000 0.000 0.249 262 D C 0.698 176.807 176.300 -0.318 0.000 1.029 262 D CA 1.286 55.243 54.000 -0.072 0.000 0.951 262 D CB 0.280 41.151 40.800 0.118 0.000 1.093 262 D HN 0.338 nan 8.370 nan 0.000 0.464 263 F N -1.280 118.798 119.950 0.212 0.000 2.675 263 F HA 0.362 4.889 4.527 0.000 0.000 0.324 263 F C -0.866 174.602 175.800 -0.555 0.000 1.106 263 F CA -1.337 56.580 58.000 -0.139 0.000 0.970 263 F CB 1.403 40.157 39.000 -0.410 0.000 1.385 263 F HN -0.271 nan 8.300 nan 0.000 0.489 264 Y N 1.675 121.474 120.300 -0.835 0.000 2.369 264 Y HA 0.498 5.048 4.550 0.001 0.000 0.337 264 Y C -1.299 174.385 175.900 -0.359 0.000 0.961 264 Y CA -1.229 56.403 58.100 -0.780 0.000 1.186 264 Y CB 0.161 37.822 38.460 -1.330 0.000 1.139 264 Y HN 0.382 nan 8.280 nan 0.000 0.494 265 Y N 5.031 125.105 120.300 -0.377 0.000 2.307 265 Y HA 0.397 4.947 4.550 0.001 0.000 0.324 265 Y C -0.126 175.630 175.900 -0.239 0.000 1.238 265 Y CA -0.765 57.226 58.100 -0.182 0.000 1.280 265 Y CB 0.767 39.169 38.460 -0.096 0.000 1.248 265 Y HN 0.414 nan 8.280 nan 0.000 0.508 266 L N 1.392 122.713 121.223 0.163 0.000 2.371 266 L HA 0.251 4.591 4.340 0.000 0.000 0.272 266 L C 1.416 178.376 176.870 0.150 0.000 1.124 266 L CA 0.134 55.072 54.840 0.163 0.000 0.816 266 L CB 0.917 43.067 42.059 0.152 0.000 1.129 266 L HN 1.019 nan 8.230 nan 0.000 0.448 267 G N 1.392 110.266 108.800 0.124 0.000 2.623 267 G HA2 -0.074 3.886 3.960 0.000 0.000 0.214 267 G HA3 -0.074 3.886 3.960 0.000 0.000 0.214 267 G C 1.156 176.204 174.900 0.248 0.000 1.138 267 G CA 0.521 45.700 45.100 0.131 0.000 0.794 267 G HN 0.837 nan 8.290 nan 0.000 0.535 268 G N -0.649 108.280 108.800 0.216 0.000 3.181 268 G HA2 0.354 4.314 3.960 0.000 0.000 0.219 268 G HA3 0.354 4.314 3.960 0.000 0.000 0.219 268 G C -0.305 174.782 174.900 0.311 0.000 1.182 268 G CA -0.408 44.814 45.100 0.203 0.000 0.791 268 G HN 0.315 nan 8.290 nan 0.000 0.537 269 F N 1.106 121.187 119.950 0.219 0.000 3.395 269 F HA 0.441 4.968 4.527 0.000 0.000 0.382 269 F C -1.538 174.409 175.800 0.244 0.000 1.264 269 F CA -1.642 56.471 58.000 0.188 0.000 1.277 269 F CB 0.746 39.892 39.000 0.244 0.000 1.780 269 F HN 0.050 nan 8.300 nan 0.000 0.691 270 F N 2.897 123.063 119.950 0.359 0.000 2.662 270 F HA 1.021 5.548 4.527 0.000 0.000 0.312 270 F C -0.495 174.959 175.800 -0.577 0.000 1.113 270 F CA -0.587 57.300 58.000 -0.190 0.000 0.951 270 F CB 1.622 40.486 39.000 -0.228 0.000 1.344 270 F HN 0.482 nan 8.300 nan 0.000 0.462 271 G N -0.650 107.326 108.800 -1.375 0.000 2.348 271 G HA2 0.713 4.674 3.960 0.000 0.000 0.296 271 G HA3 0.713 4.674 3.960 0.000 0.000 0.296 271 G C -0.781 173.666 174.900 -0.756 0.000 1.258 271 G CA 0.003 44.498 45.100 -1.008 0.000 0.868 271 G HN 2.177 nan 8.290 nan 0.000 0.488 272 G N -1.236 107.510 108.800 -0.090 0.000 2.332 272 G HA2 0.567 4.528 3.960 0.000 0.000 0.265 272 G HA3 0.567 4.528 3.960 0.000 0.000 0.265 272 G C 0.138 175.195 174.900 0.262 0.000 1.329 272 G CA 0.795 46.021 45.100 0.211 0.000 0.949 272 G HN 2.174 nan 8.290 nan 0.000 0.476 273 S N -0.558 115.238 115.700 0.160 0.000 2.584 273 S HA 0.389 4.860 4.470 0.000 0.000 0.270 273 S C 1.605 176.162 174.600 -0.073 0.000 1.346 273 S CA 0.274 58.427 58.200 -0.078 0.000 1.018 273 S CB 1.498 64.630 63.200 -0.114 0.000 0.899 273 S HN 1.418 nan 8.310 nan 0.000 0.542 274 V N 1.900 121.743 119.914 -0.117 0.000 2.332 274 V HA -0.228 3.892 4.120 0.000 0.000 0.248 274 V C 2.921 178.979 176.094 -0.060 0.000 1.055 274 V CA 2.386 64.631 62.300 -0.091 0.000 1.038 274 V CB -1.302 30.488 31.823 -0.055 0.000 0.651 274 V HN 1.023 nan 8.190 nan 0.000 0.450 275 Q N -0.319 119.449 119.800 -0.053 0.000 2.061 275 Q HA -0.248 4.093 4.340 0.000 0.000 0.204 275 Q C 2.309 178.285 176.000 -0.042 0.000 0.984 275 Q CA 1.917 57.697 55.803 -0.037 0.000 0.846 275 Q CB -0.080 28.640 28.738 -0.030 0.000 0.902 275 Q HN 0.599 nan 8.270 nan 0.000 0.421 276 E N -0.225 119.955 120.200 -0.033 0.000 2.106 276 E HA -0.128 4.222 4.350 0.000 0.000 0.192 276 E C 2.164 178.719 176.600 -0.076 0.000 0.984 276 E CA 1.056 57.439 56.400 -0.028 0.000 0.806 276 E CB -0.170 29.537 29.700 0.011 0.000 0.750 276 E HN 0.265 nan 8.360 nan 0.000 0.458 277 V N 1.759 121.628 119.914 -0.075 0.000 2.358 277 V HA -0.253 3.868 4.120 0.000 0.000 0.246 277 V C 2.410 178.427 176.094 -0.129 0.000 1.047 277 V CA 1.663 63.912 62.300 -0.086 0.000 1.035 277 V CB -0.498 31.270 31.823 -0.091 0.000 0.658 277 V HN 0.264 nan 8.190 nan 0.000 0.452 278 Q N -0.373 119.364 119.800 -0.105 0.000 2.124 278 Q HA -0.196 4.145 4.340 0.000 0.000 0.202 278 Q C 2.472 178.374 176.000 -0.163 0.000 0.977 278 Q CA 1.384 57.124 55.803 -0.105 0.000 0.850 278 Q CB -0.228 28.483 28.738 -0.045 0.000 0.901 278 Q HN 0.578 nan 8.270 nan 0.000 0.429 279 R N 0.531 120.937 120.500 -0.157 0.000 2.081 279 R HA -0.095 4.246 4.340 0.000 0.000 0.235 279 R C 2.386 178.454 176.300 -0.386 0.000 1.131 279 R CA 0.956 56.949 56.100 -0.179 0.000 0.960 279 R CB -0.314 29.933 30.300 -0.089 0.000 0.856 279 R HN 0.249 nan 8.270 nan 0.000 0.436 280 L N 0.784 121.661 121.223 -0.577 0.000 2.056 280 L HA -0.162 4.178 4.340 0.000 0.000 0.207 280 L C 2.393 178.790 176.870 -0.788 0.000 1.078 280 L CA 2.008 56.161 54.840 -1.144 0.000 0.749 280 L CB -0.467 41.010 42.059 -0.969 0.000 0.901 280 L HN 0.308 nan 8.230 nan 0.000 0.433 281 T N -2.876 111.362 114.554 -0.527 0.000 2.867 281 T HA -0.235 4.116 4.350 0.000 0.000 0.268 281 T C 1.993 176.324 174.700 -0.614 0.000 1.057 281 T CA 1.203 62.965 62.100 -0.564 0.000 1.136 281 T CB -0.418 68.174 68.868 -0.461 0.000 0.874 281 T HN 0.382 nan 8.240 nan 0.000 0.466 282 R N 1.243 121.503 120.500 -0.399 0.000 2.075 282 R HA 0.135 4.475 4.340 0.000 0.000 0.232 282 R C 2.690 178.876 176.300 -0.190 0.000 1.126 282 R CA 1.264 57.218 56.100 -0.242 0.000 0.963 282 R CB -0.726 29.486 30.300 -0.146 0.000 0.858 282 R HN 0.474 nan 8.270 nan 0.000 0.435 283 A N 0.119 122.795 122.820 -0.241 0.000 1.930 283 A HA -0.176 4.144 4.320 0.000 0.000 0.217 283 A C 2.445 179.950 177.584 -0.131 0.000 1.175 283 A CA 1.402 53.360 52.037 -0.133 0.000 0.627 283 A CB -1.086 17.872 19.000 -0.070 0.000 0.815 283 A HN 0.629 nan 8.150 nan 0.000 0.443 284 C N -0.821 118.326 119.300 -0.254 0.000 2.453 284 C HA -0.085 4.375 4.460 0.000 0.000 0.277 284 C C 2.530 177.429 174.990 -0.152 0.000 1.262 284 C CA 1.348 60.236 59.018 -0.217 0.000 1.718 284 C CB -1.557 26.009 27.740 -0.290 0.000 2.031 284 C HN 0.740 nan 8.230 nan 0.000 0.480 285 H N -0.388 118.558 119.070 -0.206 0.000 2.353 285 H HA -0.167 4.389 4.556 0.000 0.000 0.300 285 H C 2.444 177.685 175.328 -0.146 0.000 1.090 285 H CA 1.803 57.746 56.048 -0.174 0.000 1.327 285 H CB -0.055 29.628 29.762 -0.132 0.000 1.383 285 H HN 0.637 nan 8.280 nan 0.000 0.508 286 Q N 0.210 120.020 119.800 0.016 0.000 2.079 286 Q HA -0.093 4.247 4.340 0.000 0.000 0.200 286 Q C 2.645 178.629 176.000 -0.026 0.000 0.974 286 Q CA 0.946 56.744 55.803 -0.008 0.000 0.840 286 Q CB 0.009 28.746 28.738 -0.002 0.000 0.898 286 Q HN 0.437 nan 8.270 nan 0.000 0.430 287 A N 0.853 123.648 122.820 -0.042 0.000 1.933 287 A HA -0.170 4.150 4.320 0.000 0.000 0.218 287 A C 2.051 179.587 177.584 -0.080 0.000 1.175 287 A CA 1.321 53.350 52.037 -0.014 0.000 0.628 287 A CB -0.464 18.577 19.000 0.068 0.000 0.814 287 A HN 0.288 nan 8.150 nan 0.000 0.444 288 M N -1.276 118.165 119.600 -0.266 0.000 2.229 288 M HA -0.101 4.379 4.480 0.000 0.000 0.264 288 M C 2.319 178.564 176.300 -0.092 0.000 1.063 288 M CA 1.411 56.550 55.300 -0.268 0.000 1.114 288 M CB -0.487 31.916 32.600 -0.327 0.000 1.387 288 M HN 0.417 nan 8.290 nan 0.000 0.420 289 M N -0.377 119.179 119.600 -0.073 0.000 2.099 289 M HA -0.150 4.330 4.480 0.000 0.000 0.262 289 M C 2.240 178.529 176.300 -0.018 0.000 1.067 289 M CA 1.247 56.520 55.300 -0.044 0.000 1.124 289 M CB -0.491 32.084 32.600 -0.040 0.000 1.353 289 M HN 0.085 nan 8.290 nan 0.000 0.410 290 V N 0.676 120.586 119.914 -0.007 0.000 2.332 290 V HA -0.300 3.820 4.120 0.000 0.000 0.248 290 V C 1.695 177.800 176.094 0.018 0.000 1.055 290 V CA 2.065 64.370 62.300 0.009 0.000 1.038 290 V CB -0.808 31.028 31.823 0.021 0.000 0.651 290 V HN 0.400 nan 8.190 nan 0.000 0.450 291 D N -0.761 119.661 120.400 0.036 0.000 2.144 291 D HA -0.181 4.459 4.640 0.000 0.000 0.199 291 D C 2.214 178.529 176.300 0.025 0.000 0.984 291 D CA 1.301 55.330 54.000 0.049 0.000 0.834 291 D CB -0.211 40.653 40.800 0.107 0.000 0.955 291 D HN 0.524 nan 8.370 nan 0.000 0.465 292 Q N 0.004 119.812 119.800 0.013 0.000 2.084 292 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 292 Q C 1.961 177.960 176.000 -0.001 0.000 0.978 292 Q CA 1.439 57.243 55.803 0.003 0.000 0.844 292 Q CB -0.057 28.674 28.738 -0.010 0.000 0.898 292 Q HN 0.223 nan 8.270 nan 0.000 0.426 293 A N 0.842 123.661 122.820 -0.003 0.000 2.019 293 A HA -0.119 4.201 4.320 0.000 0.000 0.219 293 A C 1.357 178.939 177.584 -0.003 0.000 1.164 293 A CA 1.276 53.310 52.037 -0.004 0.000 0.644 293 A CB -0.211 18.786 19.000 -0.005 0.000 0.805 293 A HN 0.402 nan 8.150 nan 0.000 0.449 294 N N -0.236 118.464 118.700 0.001 0.000 2.276 294 N HA 0.182 4.922 4.740 0.000 0.000 0.212 294 N C 0.838 176.346 175.510 -0.004 0.000 1.127 294 N CA 0.773 53.822 53.050 -0.002 0.000 0.834 294 N CB 0.211 38.698 38.487 0.000 0.000 1.014 294 N HN 0.526 nan 8.380 nan 0.000 0.491 295 G N 1.607 110.406 108.800 -0.002 0.000 2.366 295 G HA2 -0.270 3.690 3.960 0.000 0.000 0.299 295 G HA3 -0.270 3.690 3.960 0.000 0.000 0.299 295 G C -0.124 174.773 174.900 -0.005 0.000 1.020 295 G CA 0.439 45.537 45.100 -0.004 0.000 1.026 295 G HN 0.458 nan 8.290 nan 0.000 0.512 296 I N -1.396 119.175 120.570 0.002 0.000 2.802 296 I HA 0.715 4.886 4.170 0.000 0.000 0.298 296 I C -1.305 174.819 176.117 0.012 0.000 1.176 296 I CA -1.351 59.948 61.300 -0.002 0.000 1.025 296 I CB 2.254 40.250 38.000 -0.006 0.000 1.243 296 I HN 0.094 nan 8.210 nan 0.000 0.424 297 E N 5.510 125.705 120.200 -0.009 0.000 2.244 297 E HA 0.644 4.994 4.350 0.000 0.000 0.260 297 E C -0.767 175.773 176.600 -0.100 0.000 0.884 297 E CA -0.490 55.906 56.400 -0.008 0.000 0.777 297 E CB 1.852 31.558 29.700 0.010 0.000 1.197 297 E HN 0.732 nan 8.360 nan 0.000 0.416 298 A N 3.544 126.320 122.820 -0.075 0.000 2.587 298 A HA -0.010 4.310 4.320 0.000 0.000 0.233 298 A C 1.543 178.918 177.584 -0.349 0.000 1.049 298 A CA 0.558 52.493 52.037 -0.170 0.000 0.754 298 A CB 0.347 19.214 19.000 -0.221 0.000 0.977 298 A HN 0.949 nan 8.150 nan 0.000 0.509 299 V N 1.923 121.666 119.914 -0.284 0.000 2.278 299 V HA -0.225 3.896 4.120 0.000 0.000 0.251 299 V C 1.191 176.845 176.094 -0.733 0.000 1.062 299 V CA 2.341 64.368 62.300 -0.455 0.000 1.038 299 V CB -0.411 31.237 31.823 -0.290 0.000 0.646 299 V HN 0.856 nan 8.190 nan 0.000 0.447 300 W N -0.708 120.503 121.300 -0.150 0.000 2.570 300 W HA 0.441 5.101 4.660 0.000 0.000 0.410 300 W C 1.211 177.802 176.519 0.121 0.000 0.889 300 W CA -0.007 57.357 57.345 0.032 0.000 2.386 300 W CB -0.148 29.392 29.460 0.133 0.000 1.228 300 W HN 0.575 nan 8.180 nan 0.000 0.692 301 H N -0.984 118.195 119.070 0.182 0.000 1.452 301 H HA -0.371 4.185 4.556 0.000 0.000 0.090 301 H C 1.287 176.784 175.328 0.282 0.000 1.026 301 H CA 1.796 57.962 56.048 0.196 0.000 1.901 301 H CB -1.165 28.678 29.762 0.134 0.000 2.257 301 H HN -0.011 nan 8.280 nan 0.000 0.961 302 D N 0.310 120.928 120.400 0.363 0.000 2.116 302 D HA -0.132 4.509 4.640 0.000 0.000 0.193 302 D C 2.074 178.472 176.300 0.163 0.000 0.998 302 D CA 1.720 55.852 54.000 0.219 0.000 0.836 302 D CB -0.407 40.444 40.800 0.085 0.000 0.951 302 D HN 0.628 nan 8.370 nan 0.000 0.449 303 E N 0.174 120.479 120.200 0.175 0.000 2.160 303 E HA -0.159 4.191 4.350 0.000 0.000 0.195 303 E C 1.715 178.349 176.600 0.057 0.000 0.991 303 E CA 1.108 57.564 56.400 0.093 0.000 0.810 303 E CB 0.092 29.879 29.700 0.146 0.000 0.742 303 E HN 0.067 nan 8.360 nan 0.000 0.466 304 S N -0.432 115.345 115.700 0.129 0.000 2.368 304 S HA -0.132 4.338 4.470 0.000 0.000 0.224 304 S C 1.549 176.078 174.600 -0.118 0.000 1.029 304 S CA 1.297 59.513 58.200 0.027 0.000 0.988 304 S CB -0.321 62.856 63.200 -0.038 0.000 0.838 304 S HN 0.476 nan 8.310 nan 0.000 0.462 305 H N 0.613 119.687 119.070 0.008 0.000 2.395 305 H HA 0.092 4.649 4.556 0.000 0.000 0.299 305 H C 2.019 177.303 175.328 -0.074 0.000 1.070 305 H CA 1.036 57.068 56.048 -0.028 0.000 1.356 305 H CB -0.241 29.502 29.762 -0.032 0.000 1.401 305 H HN 0.166 nan 8.280 nan 0.000 0.524 306 L N 0.672 121.877 121.223 -0.030 0.000 2.012 306 L HA -0.184 4.157 4.340 0.000 0.000 0.210 306 L C 1.794 178.602 176.870 -0.104 0.000 1.073 306 L CA 1.658 56.396 54.840 -0.171 0.000 0.748 306 L CB -0.478 41.406 42.059 -0.291 0.000 0.891 306 L HN 0.268 nan 8.230 nan 0.000 0.431 307 N N -0.237 118.410 118.700 -0.089 0.000 2.166 307 N HA -0.230 4.510 4.740 0.000 0.000 0.186 307 N C 1.848 177.291 175.510 -0.110 0.000 1.019 307 N CA 1.354 54.370 53.050 -0.056 0.000 0.856 307 N CB -0.077 38.345 38.487 -0.108 0.000 0.993 307 N HN 0.270 nan 8.380 nan 0.000 0.426 308 K N 0.714 121.042 120.400 -0.120 0.000 2.057 308 K HA -0.122 4.198 4.320 0.000 0.000 0.206 308 K C 1.962 178.541 176.600 -0.034 0.000 1.050 308 K CA 0.973 57.187 56.287 -0.122 0.000 0.935 308 K CB -0.704 31.748 32.500 -0.080 0.000 0.715 308 K HN 0.167 nan 8.250 nan 0.000 0.439 309 Y N 0.687 120.932 120.300 -0.091 0.000 2.163 309 Y HA -0.068 4.483 4.550 0.000 0.000 0.288 309 Y C 1.554 177.437 175.900 -0.029 0.000 1.136 309 Y CA 1.750 59.825 58.100 -0.043 0.000 1.147 309 Y CB -0.045 38.318 38.460 -0.162 0.000 0.987 309 Y HN -0.007 nan 8.280 nan 0.000 0.509 310 L N -0.313 120.890 121.223 -0.033 0.000 2.362 310 L HA -0.157 4.183 4.340 0.000 0.000 0.219 310 L C 2.158 178.946 176.870 -0.135 0.000 1.134 310 L CA 0.539 55.280 54.840 -0.166 0.000 0.807 310 L CB -0.470 41.322 42.059 -0.445 0.000 0.927 310 L HN 0.345 nan 8.230 nan 0.000 0.447 311 L N -0.310 120.848 121.223 -0.109 0.000 2.095 311 L HA -0.072 4.268 4.340 0.000 0.000 0.204 311 L C 2.600 179.312 176.870 -0.263 0.000 1.080 311 L CA 1.575 56.331 54.840 -0.140 0.000 0.759 311 L CB -0.383 41.577 42.059 -0.165 0.000 0.914 311 L HN 0.053 nan 8.230 nan 0.000 0.439 312 R N -0.732 119.586 120.500 -0.303 0.000 2.200 312 R HA 0.109 4.450 4.340 0.000 0.000 0.208 312 R C -0.073 175.784 176.300 -0.738 0.000 1.033 312 R CA 0.422 56.240 56.100 -0.470 0.000 1.000 312 R CB -0.749 29.269 30.300 -0.469 0.000 0.906 312 R HN 0.510 nan 8.270 nan 0.000 0.462 313 H N 0.532 119.292 119.070 -0.516 0.000 2.854 313 H HA 0.246 4.802 4.556 0.000 0.000 0.275 313 H C -0.561 174.516 175.328 -0.418 0.000 1.198 313 H CA -0.728 55.022 56.048 -0.496 0.000 1.489 313 H CB 0.826 30.161 29.762 -0.712 0.000 1.519 313 H HN -0.336 nan 8.280 nan 0.000 0.503 314 K N 3.777 123.932 120.400 -0.408 0.000 2.484 314 K HA 0.069 4.389 4.320 0.000 0.000 0.280 314 K C -2.334 174.172 176.600 -0.157 0.000 1.013 314 K CA -1.368 54.572 56.287 -0.578 0.000 1.029 314 K CB 0.186 31.840 32.500 -1.410 0.000 0.902 314 K HN 0.459 nan 8.250 nan 0.000 0.481 315 P HA 0.020 nan 4.420 nan 0.000 0.271 315 P C 0.510 178.035 177.300 0.374 0.000 1.216 315 P CA -0.113 63.098 63.100 0.185 0.000 0.776 315 P CB 0.451 32.230 31.700 0.131 0.000 0.881 316 T N -0.651 114.061 114.554 0.263 0.000 3.118 316 T HA 0.073 4.424 4.350 0.000 0.000 0.260 316 T C 0.591 175.416 174.700 0.208 0.000 1.139 316 T CA 0.717 62.972 62.100 0.258 0.000 1.085 316 T CB -0.071 68.911 68.868 0.190 0.000 0.934 316 T HN 0.393 nan 8.240 nan 0.000 0.518 317 K N 0.059 120.576 120.400 0.196 0.000 2.546 317 K HA 0.612 4.932 4.320 0.000 0.000 0.264 317 K C -1.997 174.655 176.600 0.086 0.000 0.937 317 K CA -0.794 55.539 56.287 0.077 0.000 0.833 317 K CB 3.183 35.660 32.500 -0.037 0.000 1.378 317 K HN -0.110 nan 8.250 nan 0.000 0.432 318 V N 3.660 123.555 119.914 -0.032 0.000 2.531 318 V HA 0.401 4.521 4.120 0.000 0.000 0.301 318 V C -0.424 175.504 176.094 -0.276 0.000 1.034 318 V CA -0.918 61.344 62.300 -0.063 0.000 0.865 318 V CB 1.545 33.305 31.823 -0.105 0.000 0.995 318 V HN 0.565 nan 8.190 nan 0.000 0.424 319 L N 3.959 124.973 121.223 -0.349 0.000 2.350 319 L HA 0.501 4.841 4.340 0.000 0.000 0.275 319 L C 0.957 177.542 176.870 -0.474 0.000 1.099 319 L CA -0.110 54.376 54.840 -0.590 0.000 0.808 319 L CB 1.591 43.114 42.059 -0.894 0.000 1.149 319 L HN 0.820 nan 8.230 nan 0.000 0.442 320 S N 1.932 117.280 115.700 -0.588 0.000 2.624 320 S HA 0.257 4.727 4.470 0.000 0.000 0.263 320 S C -1.966 172.388 174.600 -0.410 0.000 1.287 320 S CA -1.128 56.546 58.200 -0.877 0.000 0.990 320 S CB 0.731 62.765 63.200 -1.943 0.000 0.950 320 S HN 0.438 nan 8.310 nan 0.000 0.561 321 P HA -0.017 nan 4.420 nan 0.000 0.231 321 P C 0.689 177.982 177.300 -0.013 0.000 1.158 321 P CA 0.835 63.909 63.100 -0.043 0.000 0.763 321 P CB -0.131 31.602 31.700 0.054 0.000 0.805 322 E N -1.582 118.495 120.200 -0.204 0.000 2.204 322 E HA -0.188 4.163 4.350 0.000 0.000 0.195 322 E C 0.909 177.360 176.600 -0.248 0.000 0.990 322 E CA 1.027 57.261 56.400 -0.277 0.000 0.821 322 E CB -0.477 29.017 29.700 -0.343 0.000 0.750 322 E HN 0.450 nan 8.360 nan 0.000 0.477 323 Y N -0.164 120.088 120.300 -0.079 0.000 2.529 323 Y HA 0.234 4.784 4.550 0.000 0.000 0.290 323 Y C 0.656 176.751 175.900 0.326 0.000 1.177 323 Y CA 0.395 58.519 58.100 0.040 0.000 1.305 323 Y CB 0.591 38.872 38.460 -0.299 0.000 1.047 323 Y HN -0.067 nan 8.280 nan 0.000 0.522 324 L N 0.469 121.893 121.223 0.334 0.000 2.740 324 L HA 0.169 4.510 4.340 0.000 0.000 0.250 324 L C -1.730 175.268 176.870 0.214 0.000 0.997 324 L CA -0.272 54.761 54.840 0.322 0.000 0.968 324 L CB 0.654 42.933 42.059 0.367 0.000 1.248 324 L HN 0.160 nan 8.230 nan 0.000 0.476 325 W N 4.109 125.356 121.300 -0.090 0.000 2.902 325 W HA 0.454 5.114 4.660 0.000 0.000 0.346 325 W C -1.499 174.942 176.519 -0.129 0.000 1.139 325 W CA -0.356 56.919 57.345 -0.117 0.000 1.139 325 W CB 2.275 31.636 29.460 -0.164 0.000 1.439 325 W HN 0.360 nan 8.180 nan 0.000 0.558 326 D N 2.849 122.870 120.400 -0.631 0.000 2.389 326 D HA 0.069 4.710 4.640 0.000 0.000 0.256 326 D C 0.681 176.822 176.300 -0.264 0.000 1.239 326 D CA -0.099 53.691 54.000 -0.351 0.000 0.925 326 D CB 1.513 42.106 40.800 -0.344 0.000 1.145 326 D HN 0.525 nan 8.370 nan 0.000 0.542 327 Q N 2.567 122.430 119.800 0.106 0.000 2.124 327 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 327 Q C 1.670 177.755 176.000 0.141 0.000 0.977 327 Q CA 1.416 57.370 55.803 0.252 0.000 0.850 327 Q CB 0.282 29.141 28.738 0.201 0.000 0.901 327 Q HN 0.608 nan 8.270 nan 0.000 0.429 328 Q N -0.196 119.640 119.800 0.060 0.000 2.084 328 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 328 Q C 1.922 177.938 176.000 0.027 0.000 0.978 328 Q CA 1.408 57.240 55.803 0.048 0.000 0.844 328 Q CB -0.053 28.701 28.738 0.028 0.000 0.898 328 Q HN 0.456 nan 8.270 nan 0.000 0.426 329 L N -0.202 121.003 121.223 -0.030 0.000 2.270 329 L HA 0.096 4.436 4.340 0.000 0.000 0.210 329 L C 1.423 178.258 176.870 -0.059 0.000 1.104 329 L CA 1.240 56.046 54.840 -0.057 0.000 0.804 329 L CB 0.302 42.297 42.059 -0.107 0.000 0.937 329 L HN 0.299 nan 8.230 nan 0.000 0.450 330 L N -1.995 119.187 121.223 -0.068 0.000 2.920 330 L HA 0.491 4.832 4.340 0.000 0.000 0.257 330 L C 1.225 178.311 176.870 0.359 0.000 1.150 330 L CA 0.156 55.019 54.840 0.038 0.000 0.959 330 L CB -0.182 41.658 42.059 -0.364 0.000 1.321 330 L HN 0.289 nan 8.230 nan 0.000 0.555 331 G N 0.817 109.830 108.800 0.355 0.000 2.528 331 G HA2 -0.324 3.637 3.960 0.000 0.000 0.262 331 G HA3 -0.324 3.637 3.960 0.000 0.000 0.262 331 G C -1.166 174.069 174.900 0.558 0.000 1.200 331 G CA 0.110 45.449 45.100 0.399 0.000 0.951 331 G HN 0.175 nan 8.290 nan 0.000 0.566 332 W N 2.567 123.986 121.300 0.199 0.000 2.451 332 W HA 0.585 5.245 4.660 0.000 0.000 0.285 332 W C -2.344 174.173 176.519 -0.004 0.000 1.024 332 W CA -2.207 55.156 57.345 0.030 0.000 1.421 332 W CB -0.081 29.377 29.460 -0.003 0.000 1.319 332 W HN 0.569 nan 8.180 nan 0.000 0.366 333 P HA 0.244 nan 4.420 nan 0.000 0.270 333 P C 0.787 178.206 177.300 0.198 0.000 1.223 333 P CA 0.290 63.527 63.100 0.228 0.000 0.785 333 P CB 0.959 32.792 31.700 0.221 0.000 0.923 334 A N 1.331 124.213 122.820 0.104 0.000 2.015 334 A HA -0.122 4.198 4.320 0.000 0.000 0.219 334 A C 2.032 179.645 177.584 0.048 0.000 1.163 334 A CA 1.412 53.476 52.037 0.044 0.000 0.646 334 A CB -1.266 17.738 19.000 0.007 0.000 0.806 334 A HN 0.444 nan 8.150 nan 0.000 0.448 335 V N -0.154 119.791 119.914 0.051 0.000 2.867 335 V HA 0.006 4.127 4.120 0.000 0.000 0.260 335 V C 0.617 176.741 176.094 0.051 0.000 1.099 335 V CA 1.006 63.307 62.300 0.002 0.000 1.122 335 V CB -0.401 31.436 31.823 0.024 0.000 0.708 335 V HN 0.453 nan 8.190 nan 0.000 0.490 336 L N 0.897 122.153 121.223 0.055 0.000 2.272 336 L HA 0.415 4.755 4.340 0.000 0.000 0.284 336 L C 1.297 178.292 176.870 0.208 0.000 1.045 336 L CA -0.194 54.653 54.840 0.012 0.000 0.842 336 L CB 0.922 42.745 42.059 -0.393 0.000 1.224 336 L HN 0.117 nan 8.230 nan 0.000 0.430 337 R N 1.474 122.070 120.500 0.160 0.000 2.236 337 R HA 0.097 4.437 4.340 0.000 0.000 0.208 337 R C -0.109 176.323 176.300 0.220 0.000 1.036 337 R CA 0.691 56.900 56.100 0.182 0.000 1.001 337 R CB 0.210 30.561 30.300 0.085 0.000 0.896 337 R HN 0.494 nan 8.270 nan 0.000 0.464 338 K N 0.452 120.900 120.400 0.080 0.000 2.546 338 K HA 0.381 4.702 4.320 0.000 0.000 0.264 338 K C -1.344 175.066 176.600 -0.317 0.000 0.937 338 K CA -0.580 55.683 56.287 -0.040 0.000 0.833 338 K CB 2.487 34.965 32.500 -0.037 0.000 1.378 338 K HN -0.123 nan 8.250 nan 0.000 0.432 339 L N 3.804 124.757 121.223 -0.450 0.000 2.324 339 L HA 0.435 4.776 4.340 0.000 0.000 0.274 339 L C 0.840 177.534 176.870 -0.293 0.000 1.012 339 L CA -0.457 54.076 54.840 -0.511 0.000 0.859 339 L CB 1.122 42.728 42.059 -0.755 0.000 1.224 339 L HN 0.553 nan 8.230 nan 0.000 0.429 340 R N 2.102 122.460 120.500 -0.237 0.000 2.105 340 R HA 0.159 4.499 4.340 0.000 0.000 0.214 340 R C -0.247 176.080 176.300 0.045 0.000 1.091 340 R CA 0.768 56.782 56.100 -0.142 0.000 1.007 340 R CB 0.383 30.515 30.300 -0.280 0.000 0.912 340 R HN 0.255 nan 8.270 nan 0.000 0.450 341 F N 1.844 121.700 119.950 -0.157 0.000 2.562 341 F HA 0.337 4.864 4.527 0.001 0.000 0.319 341 F C -0.663 175.067 175.800 -0.117 0.000 1.154 341 F CA -0.959 56.908 58.000 -0.222 0.000 0.931 341 F CB 1.650 40.544 39.000 -0.176 0.000 1.198 341 F HN -0.079 nan 8.300 nan 0.000 0.444 342 T N 2.097 116.415 114.554 -0.393 0.000 2.887 342 T HA 0.891 5.241 4.350 0.000 0.000 0.292 342 T C -0.444 174.026 174.700 -0.383 0.000 1.087 342 T CA -0.883 61.042 62.100 -0.292 0.000 1.009 342 T CB 1.527 70.326 68.868 -0.115 0.000 1.203 342 T HN 0.821 nan 8.240 nan 0.000 0.518 343 A N 0.940 123.616 122.820 -0.240 0.000 2.388 343 A HA 0.603 4.923 4.320 0.000 0.000 0.257 343 A C 0.127 177.658 177.584 -0.088 0.000 1.095 343 A CA -0.667 51.254 52.037 -0.192 0.000 0.791 343 A CB 0.059 18.971 19.000 -0.147 0.000 1.029 343 A HN 0.865 nan 8.150 nan 0.000 0.489 344 V N 5.810 125.710 119.914 -0.022 0.000 2.353 344 V HA 0.236 4.357 4.120 0.000 0.000 0.264 344 V C -1.180 174.985 176.094 0.119 0.000 1.049 344 V CA -0.937 61.419 62.300 0.093 0.000 0.896 344 V CB 0.208 32.186 31.823 0.259 0.000 1.025 344 V HN 0.987 nan 8.190 nan 0.000 0.475 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.142 63.100 0.070 0.000 0.800 345 P CB 0.000 31.729 31.700 0.049 0.000 0.726