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 2pgv_1_A DATA FIRST_RESID 64 DATA SEQUENCE VSLPRMVYPQ PKVLTPCRKD VLVVTPWLAP IVWEGTFNID ILNEQFRLQN DATA SEQUENCE TTIGLTVFAI KKYVAFLKLF LETAEKHFMV GHRVHYYVFT DQPAAVPRVT DATA SEQUENCE LGTGRQLSVL EVGXXXXXXX XXXXRMEMIS DFCERRFLSE VDYLVAVDVD DATA SEQUENCE MEFRDHVGVE ILTPLFGTLH PSFYGSSREA FTYERRPQSQ AYIPKDEGDF DATA SEQUENCE YYMGAFFGGS VQEVQRLTRA CHQAMMVDQA NGIEAVWHDE SHLNKYLLRH DATA SEQUENCE KPTKVLSPEY LWDQQLLGWP AVLRKLRFTA VP 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 64 V HA 0.000 nan 4.120 nan 0.000 0.244 64 V C 0.000 176.093 176.094 -0.002 0.000 1.182 64 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 64 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 65 S N 6.762 122.465 115.700 0.004 0.000 2.549 65 S HA 0.576 5.023 4.470 -0.037 0.000 0.279 65 S C -0.050 174.558 174.600 0.014 0.000 1.321 65 S CA -0.365 57.840 58.200 0.009 0.000 1.054 65 S CB 0.401 63.608 63.200 0.011 0.000 0.899 65 S HN 0.808 nan 8.310 nan 0.000 0.497 66 L N 5.677 126.912 121.223 0.020 0.000 2.461 66 L HA 0.342 4.659 4.340 -0.037 0.000 0.272 66 L C -1.360 175.532 176.870 0.037 0.000 1.197 66 L CA -1.590 53.270 54.840 0.032 0.000 0.836 66 L CB -0.022 42.065 42.059 0.046 0.000 1.105 66 L HN 0.635 nan 8.230 nan 0.000 0.477 67 P HA 0.097 nan 4.420 nan 0.000 0.276 67 P C -0.822 176.506 177.300 0.048 0.000 1.261 67 P CA -0.806 62.316 63.100 0.037 0.000 0.800 67 P CB 0.513 32.234 31.700 0.035 0.000 1.066 68 R N 1.215 121.735 120.500 0.034 0.000 2.583 68 R HA 0.179 4.497 4.340 -0.037 0.000 0.274 68 R C -0.549 175.779 176.300 0.047 0.000 0.998 68 R CA 0.634 56.751 56.100 0.028 0.000 1.081 68 R CB -0.179 30.126 30.300 0.008 0.000 0.940 68 R HN 0.458 nan 8.270 nan 0.000 0.413 69 M N 4.122 123.755 119.600 0.055 0.000 2.378 69 M HA 0.273 4.730 4.480 -0.037 0.000 0.289 69 M C -1.366 174.918 176.300 -0.028 0.000 1.136 69 M CA -1.058 54.305 55.300 0.105 0.000 0.917 69 M CB 2.681 35.458 32.600 0.293 0.000 1.669 69 M HN 0.268 nan 8.290 nan 0.000 0.461 70 V N 3.688 123.594 119.914 -0.013 0.000 2.347 70 V HA 0.612 4.709 4.120 -0.037 0.000 0.280 70 V C -1.206 174.875 176.094 -0.021 0.000 1.021 70 V CA -0.449 61.775 62.300 -0.127 0.000 0.847 70 V CB 0.595 32.381 31.823 -0.062 0.000 0.990 70 V HN 0.804 nan 8.190 nan 0.000 0.444 71 Y N 3.451 123.754 120.300 0.005 0.000 2.638 71 Y HA 0.823 5.351 4.550 -0.037 0.000 0.335 71 Y C -2.927 172.973 175.900 0.001 0.000 1.155 71 Y CA -3.460 54.642 58.100 0.003 0.000 1.046 71 Y CB 0.087 38.552 38.460 0.008 0.000 1.303 71 Y HN 0.418 nan 8.280 nan 0.000 0.460 72 P HA 0.045 nan 4.420 nan 0.000 0.262 72 P C -0.760 176.646 177.300 0.176 0.000 1.182 72 P CA -0.097 63.078 63.100 0.124 0.000 0.761 72 P CB 0.593 32.351 31.700 0.096 0.000 0.795 73 Q N 4.403 124.245 119.800 0.071 0.000 2.300 73 Q HA 0.066 4.383 4.340 -0.037 0.000 0.280 73 Q C -1.851 174.207 176.000 0.097 0.000 1.033 73 Q CA -1.435 54.415 55.803 0.078 0.000 0.903 73 Q CB 0.151 28.903 28.738 0.022 0.000 1.195 73 Q HN 0.314 nan 8.270 nan 0.000 0.386 74 P HA 0.034 nan 4.420 nan 0.000 0.268 74 P C -1.486 175.843 177.300 0.048 0.000 1.205 74 P CA 0.311 63.457 63.100 0.076 0.000 0.771 74 P CB 0.409 32.156 31.700 0.078 0.000 0.858 75 K N 1.730 122.149 120.400 0.032 0.000 2.347 75 K HA 0.231 4.529 4.320 -0.037 0.000 0.262 75 K C 1.056 177.666 176.600 0.018 0.000 1.052 75 K CA -0.616 55.684 56.287 0.021 0.000 0.946 75 K CB 1.055 33.562 32.500 0.013 0.000 1.220 75 K HN 0.027 nan 8.250 nan 0.000 0.450 76 V N 2.798 122.723 119.914 0.018 0.000 2.469 76 V HA -0.227 3.871 4.120 -0.037 0.000 0.251 76 V C 1.354 177.454 176.094 0.011 0.000 1.064 76 V CA 1.642 63.952 62.300 0.017 0.000 1.066 76 V CB -0.412 31.421 31.823 0.017 0.000 0.667 76 V HN 0.696 nan 8.190 nan 0.000 0.461 77 L N -0.610 120.618 121.223 0.008 0.000 2.741 77 L HA 0.217 4.534 4.340 -0.037 0.000 0.237 77 L C 0.185 177.055 176.870 0.001 0.000 1.178 77 L CA 0.078 54.921 54.840 0.005 0.000 0.973 77 L CB 0.096 42.157 42.059 0.004 0.000 1.255 77 L HN 0.189 nan 8.230 nan 0.000 0.498 78 T N 1.967 116.521 114.554 0.001 0.000 2.809 78 T HA 0.354 4.682 4.350 -0.037 0.000 0.296 78 T C -2.278 172.418 174.700 -0.006 0.000 1.015 78 T CA -1.120 60.977 62.100 -0.004 0.000 0.954 78 T CB 1.655 70.520 68.868 -0.005 0.000 0.950 78 T HN -0.053 nan 8.240 nan 0.000 0.450 79 P HA 0.104 nan 4.420 nan 0.000 0.269 79 P C 1.007 178.294 177.300 -0.022 0.000 1.209 79 P CA -0.384 62.707 63.100 -0.015 0.000 0.776 79 P CB 0.712 32.399 31.700 -0.022 0.000 0.876 80 C N 3.353 122.641 119.300 -0.019 0.000 2.436 80 C HA -0.027 4.410 4.460 -0.037 0.000 0.277 80 C C 1.023 175.982 174.990 -0.052 0.000 1.241 80 C CA 0.782 59.786 59.018 -0.024 0.000 1.721 80 C CB -0.784 26.954 27.740 -0.004 0.000 2.043 80 C HN 0.488 nan 8.230 nan 0.000 0.472 81 R N -0.205 120.250 120.500 -0.074 0.000 2.725 81 R HA 0.301 4.618 4.340 -0.037 0.000 0.277 81 R C -0.205 176.029 176.300 -0.111 0.000 0.987 81 R CA -0.434 55.592 56.100 -0.123 0.000 0.901 81 R CB 1.066 31.234 30.300 -0.221 0.000 1.207 81 R HN 0.364 nan 8.270 nan 0.000 0.463 82 K N 0.648 120.984 120.400 -0.107 0.000 2.374 82 K HA 0.039 4.337 4.320 -0.037 0.000 0.202 82 K C 0.110 176.652 176.600 -0.097 0.000 1.040 82 K CA 0.255 56.492 56.287 -0.083 0.000 1.085 82 K CB 0.682 33.147 32.500 -0.058 0.000 0.873 82 K HN 0.500 nan 8.250 nan 0.000 0.539 83 D N 0.180 120.490 120.400 -0.150 0.000 2.423 83 D HA -0.024 4.593 4.640 -0.037 0.000 0.208 83 D C 0.760 176.932 176.300 -0.213 0.000 1.068 83 D CA 0.095 54.002 54.000 -0.156 0.000 0.860 83 D CB 0.211 40.914 40.800 -0.162 0.000 0.992 83 D HN -0.011 nan 8.370 nan 0.000 0.504 84 V N -2.227 117.497 119.914 -0.318 0.000 3.078 84 V HA 0.555 4.653 4.120 -0.037 0.000 0.311 84 V C -0.860 175.108 176.094 -0.209 0.000 1.138 84 V CA -1.488 60.574 62.300 -0.397 0.000 1.007 84 V CB 2.183 33.313 31.823 -1.154 0.000 1.045 84 V HN -0.015 nan 8.190 nan 0.000 0.432 85 L N 3.296 124.513 121.223 -0.011 0.000 2.361 85 L HA 0.526 4.844 4.340 -0.037 0.000 0.278 85 L C 0.883 177.878 176.870 0.207 0.000 1.113 85 L CA 0.824 55.731 54.840 0.111 0.000 0.849 85 L CB 1.458 43.642 42.059 0.207 0.000 1.155 85 L HN 0.910 nan 8.230 nan 0.000 0.452 86 V N 3.525 123.521 119.914 0.136 0.000 3.578 86 V HA 0.404 4.502 4.120 -0.037 0.000 0.290 86 V C 0.117 176.290 176.094 0.130 0.000 1.376 86 V CA 0.135 62.559 62.300 0.208 0.000 1.083 86 V CB 0.389 32.300 31.823 0.146 0.000 0.911 86 V HN 0.470 nan 8.190 nan 0.000 0.433 87 V N 1.414 121.372 119.914 0.072 0.000 2.851 87 V HA 0.648 4.745 4.120 -0.037 0.000 0.307 87 V C 0.229 176.280 176.094 -0.071 0.000 1.129 87 V CA 0.460 62.755 62.300 -0.009 0.000 0.932 87 V CB 2.380 34.196 31.823 -0.012 0.000 1.024 87 V HN 0.678 nan 8.190 nan 0.000 0.426 88 T N 4.116 118.524 114.554 -0.244 0.000 2.828 88 T HA 0.405 4.732 4.350 -0.037 0.000 0.290 88 T C -1.796 172.632 174.700 -0.454 0.000 1.019 88 T CA -1.036 60.765 62.100 -0.498 0.000 1.031 88 T CB 1.158 69.217 68.868 -1.348 0.000 1.001 88 T HN 0.548 nan 8.240 nan 0.000 0.531 89 P HA 0.048 nan 4.420 nan 0.000 0.228 89 P C 0.435 177.779 177.300 0.074 0.000 1.151 89 P CA 0.736 63.802 63.100 -0.056 0.000 0.770 89 P CB -0.263 31.496 31.700 0.099 0.000 0.786 90 W N -1.726 119.633 121.300 0.100 0.000 3.223 90 W HA 0.522 5.157 4.660 -0.042 0.000 0.389 90 W C -0.176 176.395 176.519 0.086 0.000 1.118 90 W CA -0.580 56.814 57.345 0.081 0.000 1.902 90 W CB -0.931 28.575 29.460 0.077 0.000 1.094 90 W HN -0.329 nan 8.180 nan 0.000 0.666 91 L N 0.448 121.611 121.223 -0.100 0.000 3.898 91 L HA -0.250 4.067 4.340 -0.037 0.000 0.407 91 L C 0.606 177.451 176.870 -0.042 0.000 1.207 91 L CA 0.521 55.333 54.840 -0.048 0.000 0.931 91 L CB -2.176 39.910 42.059 0.045 0.000 2.014 91 L HN 0.387 nan 8.230 nan 0.000 0.858 92 A N 0.066 122.774 122.820 -0.187 0.000 2.301 92 A HA 0.756 5.054 4.320 -0.037 0.000 0.298 92 A C -2.019 175.526 177.584 -0.066 0.000 1.185 92 A CA -1.337 50.677 52.037 -0.039 0.000 0.830 92 A CB 0.459 19.522 19.000 0.105 0.000 1.112 92 A HN 0.041 nan 8.150 nan 0.000 0.508 93 P HA 0.189 nan 4.420 nan 0.000 0.268 93 P C -0.712 176.574 177.300 -0.024 0.000 1.205 93 P CA 0.420 63.520 63.100 0.000 0.000 0.771 93 P CB 0.362 32.069 31.700 0.012 0.000 0.858 94 I N 2.699 123.277 120.570 0.012 0.000 2.312 94 I HA 0.165 4.312 4.170 -0.037 0.000 0.290 94 I C 0.072 176.173 176.117 -0.026 0.000 1.008 94 I CA -1.025 60.247 61.300 -0.046 0.000 1.226 94 I CB 1.299 39.323 38.000 0.039 0.000 1.371 94 I HN -0.027 nan 8.210 nan 0.000 0.468 95 V N 6.466 126.251 119.914 -0.216 0.000 2.372 95 V HA 0.160 4.257 4.120 -0.037 0.000 0.261 95 V C -0.592 175.471 176.094 -0.050 0.000 1.055 95 V CA -0.208 62.038 62.300 -0.091 0.000 0.930 95 V CB -0.457 31.181 31.823 -0.308 0.000 1.031 95 V HN 0.578 nan 8.190 nan 0.000 0.479 96 W N 1.869 123.291 121.300 0.204 0.000 2.799 96 W HA 0.585 5.213 4.660 -0.053 0.000 0.349 96 W C 0.186 176.805 176.519 0.167 0.000 1.100 96 W CA -1.015 56.429 57.345 0.165 0.000 1.174 96 W CB 1.056 30.547 29.460 0.052 0.000 1.427 96 W HN 0.397 nan 8.180 nan 0.000 0.547 97 E N 0.605 120.998 120.200 0.321 0.000 2.452 97 E HA 0.345 4.673 4.350 -0.037 0.000 0.261 97 E C 1.052 177.621 176.600 -0.052 0.000 0.987 97 E CA 2.119 58.533 56.400 0.022 0.000 0.926 97 E CB 0.391 30.099 29.700 0.012 0.000 0.934 97 E HN 0.665 nan 8.360 nan 0.000 0.452 98 G N 2.700 111.345 108.800 -0.258 0.000 2.254 98 G HA2 -0.342 3.596 3.960 -0.037 0.000 0.225 98 G HA3 -0.342 3.596 3.960 -0.037 0.000 0.225 98 G C 1.079 175.895 174.900 -0.141 0.000 1.003 98 G CA 0.821 45.813 45.100 -0.180 0.000 0.622 98 G HN 0.800 nan 8.290 nan 0.000 0.507 99 T N -0.977 113.540 114.554 -0.061 0.000 3.014 99 T HA 0.487 4.814 4.350 -0.037 0.000 0.263 99 T C 0.866 175.639 174.700 0.123 0.000 1.078 99 T CA 1.206 63.361 62.100 0.091 0.000 1.135 99 T CB -0.226 68.794 68.868 0.253 0.000 0.895 99 T HN 1.340 nan 8.240 nan 0.000 0.480 100 F N 0.166 120.123 119.950 0.012 0.000 2.546 100 F HA 0.702 5.205 4.527 -0.040 0.000 0.320 100 F C -0.641 175.129 175.800 -0.049 0.000 1.076 100 F CA -1.997 55.992 58.000 -0.019 0.000 0.928 100 F CB 1.004 39.995 39.000 -0.017 0.000 1.189 100 F HN -0.226 nan 8.300 nan 0.000 0.465 101 N N 3.020 121.777 118.700 0.096 0.000 2.462 101 N HA 0.130 4.848 4.740 -0.037 0.000 0.242 101 N C 0.428 176.010 175.510 0.121 0.000 1.010 101 N CA -0.244 52.803 53.050 -0.005 0.000 0.939 101 N CB 1.187 39.575 38.487 -0.165 0.000 1.127 101 N HN 0.926 nan 8.380 nan 0.000 0.509 102 I N 3.404 124.076 120.570 0.171 0.000 2.493 102 I HA -0.159 3.988 4.170 -0.037 0.000 0.254 102 I C 1.245 177.416 176.117 0.090 0.000 1.160 102 I CA 1.204 62.614 61.300 0.183 0.000 1.445 102 I CB 0.033 38.100 38.000 0.111 0.000 1.086 102 I HN 0.498 nan 8.210 nan 0.000 0.433 103 D N 0.390 120.813 120.400 0.037 0.000 2.117 103 D HA -0.151 4.466 4.640 -0.037 0.000 0.198 103 D C 2.324 178.641 176.300 0.030 0.000 0.982 103 D CA 1.639 55.660 54.000 0.035 0.000 0.828 103 D CB -0.200 40.616 40.800 0.027 0.000 0.967 103 D HN 0.380 nan 8.370 nan 0.000 0.464 104 I N 0.812 121.361 120.570 -0.034 0.000 2.142 104 I HA -0.249 3.899 4.170 -0.037 0.000 0.240 104 I C 2.546 178.690 176.117 0.045 0.000 1.078 104 I CA 0.803 62.078 61.300 -0.041 0.000 1.343 104 I CB -0.306 37.598 38.000 -0.160 0.000 1.046 104 I HN -0.047 nan 8.210 nan 0.000 0.405 105 L N 0.459 121.732 121.223 0.084 0.000 2.012 105 L HA -0.242 4.075 4.340 -0.037 0.000 0.210 105 L C 2.433 179.462 176.870 0.264 0.000 1.073 105 L CA 1.338 56.284 54.840 0.177 0.000 0.748 105 L CB -0.857 41.269 42.059 0.111 0.000 0.891 105 L HN 0.329 nan 8.230 nan 0.000 0.431 106 N N -0.192 118.629 118.700 0.202 0.000 2.061 106 N HA -0.199 4.519 4.740 -0.037 0.000 0.193 106 N C 1.784 177.440 175.510 0.243 0.000 1.030 106 N CA 1.222 54.437 53.050 0.275 0.000 0.856 106 N CB -0.231 38.376 38.487 0.199 0.000 1.023 106 N HN 0.314 nan 8.380 nan 0.000 0.424 107 E N 1.289 121.574 120.200 0.142 0.000 2.049 107 E HA -0.191 4.136 4.350 -0.037 0.000 0.198 107 E C 1.984 178.639 176.600 0.090 0.000 1.007 107 E CA 1.039 57.497 56.400 0.097 0.000 0.809 107 E CB -0.280 29.459 29.700 0.065 0.000 0.749 107 E HN 0.536 nan 8.360 nan 0.000 0.450 108 Q N -0.680 119.162 119.800 0.071 0.000 2.061 108 Q HA -0.147 4.170 4.340 -0.037 0.000 0.204 108 Q C 2.168 178.106 176.000 -0.103 0.000 0.984 108 Q CA 1.484 57.252 55.803 -0.058 0.000 0.846 108 Q CB -0.226 28.417 28.738 -0.158 0.000 0.902 108 Q HN 0.246 nan 8.270 nan 0.000 0.421 109 F N -0.034 119.947 119.950 0.052 0.000 2.293 109 F HA -0.053 4.451 4.527 -0.037 0.000 0.297 109 F C 2.399 178.288 175.800 0.149 0.000 1.089 109 F CA 0.534 58.572 58.000 0.063 0.000 1.377 109 F CB 0.048 39.002 39.000 -0.076 0.000 1.051 109 F HN -0.085 nan 8.300 nan 0.000 0.511 110 R N 0.624 121.334 120.500 0.350 0.000 2.081 110 R HA -0.081 4.236 4.340 -0.037 0.000 0.235 110 R C 2.228 178.593 176.300 0.108 0.000 1.131 110 R CA 1.019 57.236 56.100 0.195 0.000 0.960 110 R CB -1.214 29.128 30.300 0.069 0.000 0.856 110 R HN 0.331 nan 8.270 nan 0.000 0.436 111 L N 0.885 122.154 121.223 0.076 0.000 2.187 111 L HA -0.195 4.122 4.340 -0.037 0.000 0.213 111 L C 1.860 178.751 176.870 0.034 0.000 1.100 111 L CA 1.332 56.194 54.840 0.037 0.000 0.765 111 L CB -0.265 41.802 42.059 0.014 0.000 0.904 111 L HN 0.234 nan 8.230 nan 0.000 0.437 112 Q N -0.824 119.006 119.800 0.049 0.000 2.360 112 Q HA 0.008 4.325 4.340 -0.037 0.000 0.202 112 Q C 0.100 176.154 176.000 0.090 0.000 0.915 112 Q CA -0.162 55.673 55.803 0.052 0.000 0.943 112 Q CB 0.123 28.880 28.738 0.031 0.000 1.064 112 Q HN 0.326 nan 8.270 nan 0.000 0.511 113 N N 1.772 120.536 118.700 0.107 0.000 2.705 113 N HA -0.128 4.589 4.740 -0.037 0.000 0.255 113 N C -1.313 174.285 175.510 0.146 0.000 1.008 113 N CA 0.755 53.871 53.050 0.110 0.000 0.742 113 N CB -1.152 37.377 38.487 0.069 0.000 0.906 113 N HN 0.106 nan 8.380 nan 0.000 0.541 114 T N 1.291 115.977 114.554 0.220 0.000 2.902 114 T HA 0.155 4.482 4.350 -0.037 0.000 0.301 114 T C 0.429 175.246 174.700 0.196 0.000 1.012 114 T CA 0.413 62.668 62.100 0.258 0.000 1.151 114 T CB 0.504 69.596 68.868 0.374 0.000 0.946 114 T HN 0.244 nan 8.240 nan 0.000 0.542 115 T N 4.293 118.954 114.554 0.179 0.000 2.779 115 T HA 0.545 4.872 4.350 -0.037 0.000 0.280 115 T C -0.085 174.715 174.700 0.167 0.000 0.987 115 T CA -0.545 61.641 62.100 0.144 0.000 0.966 115 T CB 0.532 69.481 68.868 0.134 0.000 0.933 115 T HN 0.313 nan 8.240 nan 0.000 0.442 116 I N 2.619 123.258 120.570 0.114 0.000 2.362 116 I HA 0.491 4.639 4.170 -0.037 0.000 0.289 116 I C 0.893 177.103 176.117 0.155 0.000 0.994 116 I CA -0.338 61.040 61.300 0.131 0.000 1.158 116 I CB 1.503 39.506 38.000 0.004 0.000 1.315 116 I HN 0.708 nan 8.210 nan 0.000 0.451 117 G N 6.059 114.967 108.800 0.180 0.000 2.353 117 G HA2 0.547 4.484 3.960 -0.037 0.000 0.284 117 G HA3 0.547 4.484 3.960 -0.037 0.000 0.284 117 G C -1.144 173.856 174.900 0.166 0.000 1.172 117 G CA -0.319 44.919 45.100 0.230 0.000 0.854 117 G HN 0.440 nan 8.290 nan 0.000 0.485 118 L N 2.899 124.226 121.223 0.173 0.000 2.325 118 L HA 0.651 4.969 4.340 -0.037 0.000 0.281 118 L C 0.565 177.568 176.870 0.221 0.000 1.004 118 L CA -0.527 54.378 54.840 0.108 0.000 0.823 118 L CB 1.848 43.873 42.059 -0.056 0.000 1.236 118 L HN 0.598 nan 8.230 nan 0.000 0.415 119 T N 2.226 116.865 114.554 0.141 0.000 2.824 119 T HA 0.749 5.076 4.350 -0.037 0.000 0.280 119 T C -0.705 174.097 174.700 0.169 0.000 0.995 119 T CA -0.752 61.487 62.100 0.232 0.000 1.009 119 T CB 1.576 70.570 68.868 0.209 0.000 0.955 119 T HN 0.559 nan 8.240 nan 0.000 0.452 120 V N 3.767 123.779 119.914 0.163 0.000 2.777 120 V HA 0.621 4.719 4.120 -0.037 0.000 0.306 120 V C -1.912 174.192 176.094 0.016 0.000 1.112 120 V CA -1.095 61.225 62.300 0.033 0.000 0.917 120 V CB 1.672 33.341 31.823 -0.257 0.000 1.018 120 V HN 0.924 nan 8.190 nan 0.000 0.426 121 F N 5.076 125.013 119.950 -0.022 0.000 2.415 121 F HA 0.807 5.311 4.527 -0.037 0.000 0.348 121 F C 0.609 176.375 175.800 -0.056 0.000 1.119 121 F CA -0.174 57.828 58.000 0.003 0.000 1.069 121 F CB 2.021 40.975 39.000 -0.076 0.000 1.124 121 F HN 0.643 nan 8.300 nan 0.000 0.472 122 A N 5.746 128.637 122.820 0.118 0.000 2.545 122 A HA 0.702 4.999 4.320 -0.037 0.000 0.300 122 A C -1.137 176.542 177.584 0.158 0.000 1.252 122 A CA -0.450 51.663 52.037 0.126 0.000 0.753 122 A CB -0.004 19.045 19.000 0.082 0.000 1.144 122 A HN 0.483 nan 8.150 nan 0.000 0.457 123 I N 1.917 122.604 120.570 0.194 0.000 2.493 123 I HA 0.421 4.568 4.170 -0.037 0.000 0.298 123 I C 0.834 177.089 176.117 0.230 0.000 0.998 123 I CA -0.326 61.080 61.300 0.176 0.000 1.137 123 I CB 1.217 39.298 38.000 0.135 0.000 1.310 123 I HN 0.926 nan 8.210 nan 0.000 0.445 124 K N 3.049 123.542 120.400 0.154 0.000 1.779 124 K HA -0.283 4.014 4.320 -0.037 0.000 0.128 124 K C 0.941 177.613 176.600 0.120 0.000 1.288 124 K CA 1.328 57.692 56.287 0.128 0.000 0.398 124 K CB -0.844 31.735 32.500 0.132 0.000 0.609 124 K HN 0.358 nan 8.250 nan 0.000 0.874 125 K N 0.659 121.111 120.400 0.087 0.000 2.362 125 K HA -0.038 4.259 4.320 -0.037 0.000 0.200 125 K C 1.866 178.452 176.600 -0.022 0.000 1.046 125 K CA 1.488 57.761 56.287 -0.023 0.000 0.952 125 K CB -0.381 32.052 32.500 -0.112 0.000 0.753 125 K HN 0.372 nan 8.250 nan 0.000 0.466 126 Y N 0.481 120.879 120.300 0.165 0.000 2.571 126 Y HA -0.147 4.380 4.550 -0.038 0.000 0.294 126 Y C 1.980 178.023 175.900 0.239 0.000 1.141 126 Y CA 0.516 58.802 58.100 0.310 0.000 1.308 126 Y CB -0.390 38.189 38.460 0.198 0.000 1.002 126 Y HN -0.101 nan 8.280 nan 0.000 0.551 127 V N -2.431 117.609 119.914 0.211 0.000 2.568 127 V HA -0.254 3.843 4.120 -0.037 0.000 0.253 127 V C 2.252 178.376 176.094 0.049 0.000 1.072 127 V CA 1.536 63.904 62.300 0.114 0.000 1.084 127 V CB -1.383 30.477 31.823 0.062 0.000 0.676 127 V HN 0.299 nan 8.190 nan 0.000 0.469 128 A N -0.175 122.614 122.820 -0.050 0.000 2.070 128 A HA 0.003 4.301 4.320 -0.037 0.000 0.220 128 A C 1.859 179.302 177.584 -0.236 0.000 1.159 128 A CA 1.786 53.698 52.037 -0.208 0.000 0.656 128 A CB -0.869 17.897 19.000 -0.389 0.000 0.800 128 A HN 0.622 nan 8.150 nan 0.000 0.453 129 F N -0.812 119.161 119.950 0.039 0.000 2.743 129 F HA 0.174 4.679 4.527 -0.036 0.000 0.297 129 F C 1.778 177.645 175.800 0.112 0.000 1.131 129 F CA 0.108 58.151 58.000 0.073 0.000 1.426 129 F CB -0.120 38.938 39.000 0.096 0.000 1.116 129 F HN 0.095 nan 8.300 nan 0.000 0.583 130 L N 0.264 121.618 121.223 0.219 0.000 2.046 130 L HA -0.259 4.058 4.340 -0.037 0.000 0.208 130 L C 2.597 179.576 176.870 0.182 0.000 1.077 130 L CA 1.575 56.521 54.840 0.177 0.000 0.747 130 L CB -0.485 41.623 42.059 0.082 0.000 0.896 130 L HN 0.086 nan 8.230 nan 0.000 0.432 131 K N 0.116 120.581 120.400 0.109 0.000 2.026 131 K HA -0.246 4.052 4.320 -0.037 0.000 0.208 131 K C 2.138 178.800 176.600 0.104 0.000 1.048 131 K CA 1.555 57.885 56.287 0.072 0.000 0.929 131 K CB -0.153 32.366 32.500 0.031 0.000 0.713 131 K HN 0.064 nan 8.250 nan 0.000 0.439 132 L N 0.635 121.945 121.223 0.145 0.000 2.056 132 L HA -0.062 4.256 4.340 -0.037 0.000 0.207 132 L C 2.010 179.012 176.870 0.220 0.000 1.078 132 L CA 1.471 56.409 54.840 0.163 0.000 0.749 132 L CB -0.669 41.493 42.059 0.173 0.000 0.901 132 L HN 0.265 nan 8.230 nan 0.000 0.433 133 F N -0.260 119.783 119.950 0.154 0.000 2.069 133 F HA -0.264 4.239 4.527 -0.039 0.000 0.298 133 F C 2.037 177.931 175.800 0.157 0.000 1.113 133 F CA 2.128 60.250 58.000 0.202 0.000 1.214 133 F CB -0.311 38.794 39.000 0.175 0.000 0.978 133 F HN 0.043 nan 8.300 nan 0.000 0.474 134 L N -0.055 121.250 121.223 0.138 0.000 2.072 134 L HA -0.155 4.162 4.340 -0.037 0.000 0.205 134 L C 2.405 179.189 176.870 -0.143 0.000 1.079 134 L CA 1.483 56.234 54.840 -0.148 0.000 0.752 134 L CB -0.837 41.110 42.059 -0.187 0.000 0.906 134 L HN 0.170 nan 8.230 nan 0.000 0.436 135 E N -0.138 120.039 120.200 -0.038 0.000 2.085 135 E HA -0.228 4.100 4.350 -0.037 0.000 0.194 135 E C 2.179 178.772 176.600 -0.012 0.000 0.994 135 E CA 2.020 58.407 56.400 -0.021 0.000 0.801 135 E CB -0.121 29.587 29.700 0.015 0.000 0.743 135 E HN 0.610 nan 8.360 nan 0.000 0.453 136 T N -1.120 113.462 114.554 0.047 0.000 2.942 136 T HA 0.064 4.391 4.350 -0.037 0.000 0.265 136 T C 2.100 176.828 174.700 0.047 0.000 1.062 136 T CA 0.792 62.983 62.100 0.151 0.000 1.139 136 T CB -0.125 68.933 68.868 0.317 0.000 0.883 136 T HN 0.143 nan 8.240 nan 0.000 0.468 137 A N 2.137 124.847 122.820 -0.183 0.000 1.908 137 A HA -0.140 4.157 4.320 -0.037 0.000 0.218 137 A C 2.439 179.881 177.584 -0.238 0.000 1.181 137 A CA 1.607 53.281 52.037 -0.605 0.000 0.627 137 A CB -0.671 17.974 19.000 -0.591 0.000 0.818 137 A HN 0.445 nan 8.150 nan 0.000 0.445 138 E N 0.137 120.279 120.200 -0.097 0.000 2.118 138 E HA -0.181 4.146 4.350 -0.037 0.000 0.195 138 E C 1.883 178.412 176.600 -0.120 0.000 0.992 138 E CA 1.375 57.749 56.400 -0.044 0.000 0.804 138 E CB -0.252 29.428 29.700 -0.032 0.000 0.741 138 E HN 0.686 nan 8.360 nan 0.000 0.458 139 K N -0.728 119.553 120.400 -0.199 0.000 2.228 139 K HA -0.036 4.262 4.320 -0.037 0.000 0.202 139 K C 1.525 177.828 176.600 -0.496 0.000 1.051 139 K CA 0.751 56.808 56.287 -0.384 0.000 0.960 139 K CB 0.220 32.388 32.500 -0.554 0.000 0.743 139 K HN 0.206 nan 8.250 nan 0.000 0.458 140 H N -2.382 116.624 119.070 -0.107 0.000 3.583 140 H HA 0.097 4.632 4.556 -0.036 0.000 0.251 140 H C -0.606 174.570 175.328 -0.253 0.000 1.060 140 H CA -0.281 55.702 56.048 -0.110 0.000 1.159 140 H CB 0.445 30.217 29.762 0.016 0.000 1.496 140 H HN -0.029 nan 8.280 nan 0.000 0.540 141 F N 3.550 123.213 119.950 -0.478 0.000 2.371 141 F HA 0.283 4.787 4.527 -0.039 0.000 0.363 141 F C 0.668 176.253 175.800 -0.359 0.000 1.122 141 F CA -0.638 57.010 58.000 -0.586 0.000 1.129 141 F CB 0.433 38.843 39.000 -0.984 0.000 1.173 141 F HN -0.048 nan 8.300 nan 0.000 0.489 142 M N 4.733 123.836 119.600 -0.828 0.000 2.503 142 M HA -0.185 4.273 4.480 -0.037 0.000 0.199 142 M C -0.469 175.715 176.300 -0.193 0.000 0.466 142 M CA 0.330 55.264 55.300 -0.609 0.000 0.510 142 M CB -2.890 29.192 32.600 -0.863 0.000 1.858 142 M HN 0.180 nan 8.290 nan 0.000 0.799 143 V N 0.553 120.383 119.914 -0.140 0.000 2.557 143 V HA 0.346 4.444 4.120 -0.037 0.000 0.301 143 V C 1.696 177.761 176.094 -0.050 0.000 1.026 143 V CA 1.599 63.857 62.300 -0.070 0.000 1.137 143 V CB 0.620 32.409 31.823 -0.056 0.000 0.917 143 V HN 0.937 nan 8.190 nan 0.000 0.484 144 G N 3.379 112.115 108.800 -0.106 0.000 2.218 144 G HA2 -0.158 3.780 3.960 -0.037 0.000 0.216 144 G HA3 -0.158 3.780 3.960 -0.037 0.000 0.216 144 G C 0.106 174.786 174.900 -0.367 0.000 0.994 144 G CA -0.082 44.882 45.100 -0.227 0.000 0.637 144 G HN 0.712 nan 8.290 nan 0.000 0.505 145 H N 0.151 119.165 119.070 -0.094 0.000 2.651 145 H HA 0.514 5.048 4.556 -0.037 0.000 0.353 145 H C 0.289 175.567 175.328 -0.084 0.000 1.178 145 H CA -0.745 55.252 56.048 -0.085 0.000 1.224 145 H CB 1.038 30.720 29.762 -0.133 0.000 1.702 145 H HN 0.134 nan 8.280 nan 0.000 0.550 146 R N 1.002 121.547 120.500 0.076 0.000 2.389 146 R HA 0.324 4.641 4.340 -0.037 0.000 0.295 146 R C -0.734 175.566 176.300 -0.001 0.000 1.075 146 R CA -0.297 55.817 56.100 0.023 0.000 1.005 146 R CB 0.592 30.919 30.300 0.046 0.000 0.987 146 R HN 0.162 nan 8.270 nan 0.000 0.452 147 V N 2.937 122.812 119.914 -0.066 0.000 2.656 147 V HA 0.219 4.316 4.120 -0.037 0.000 0.307 147 V C -0.786 175.199 176.094 -0.183 0.000 1.051 147 V CA -0.773 61.443 62.300 -0.140 0.000 0.893 147 V CB 1.817 33.478 31.823 -0.270 0.000 0.999 147 V HN 0.783 nan 8.190 nan 0.000 0.426 148 H N 3.637 122.557 119.070 -0.250 0.000 2.860 148 H HA 0.530 5.064 4.556 -0.038 0.000 0.312 148 H C -1.382 173.687 175.328 -0.433 0.000 0.995 148 H CA -0.576 55.277 56.048 -0.326 0.000 1.311 148 H CB 0.813 30.431 29.762 -0.240 0.000 1.478 148 H HN 0.626 nan 8.280 nan 0.000 0.508 149 Y N 3.849 124.126 120.300 -0.038 0.000 2.319 149 Y HA 0.119 4.646 4.550 -0.038 0.000 0.328 149 Y C -0.591 175.184 175.900 -0.208 0.000 1.133 149 Y CA -0.269 57.802 58.100 -0.048 0.000 1.265 149 Y CB 0.528 38.983 38.460 -0.008 0.000 1.218 149 Y HN 0.566 nan 8.280 nan 0.000 0.508 150 Y N 1.782 122.199 120.300 0.195 0.000 2.388 150 Y HA 0.455 4.982 4.550 -0.038 0.000 0.328 150 Y C -0.640 175.149 175.900 -0.185 0.000 0.963 150 Y CA -1.050 57.028 58.100 -0.036 0.000 1.240 150 Y CB 1.064 39.527 38.460 0.006 0.000 1.118 150 Y HN 0.263 nan 8.280 nan 0.000 0.484 151 V N 5.233 125.054 119.914 -0.155 0.000 2.348 151 V HA 0.254 4.352 4.120 -0.037 0.000 0.270 151 V C -0.468 175.400 176.094 -0.377 0.000 1.037 151 V CA -0.764 61.430 62.300 -0.177 0.000 0.872 151 V CB 0.048 31.814 31.823 -0.095 0.000 1.002 151 V HN 0.474 nan 8.190 nan 0.000 0.464 152 F N 3.404 123.151 119.950 -0.339 0.000 2.404 152 F HA 0.592 5.097 4.527 -0.037 0.000 0.358 152 F C 0.633 176.285 175.800 -0.247 0.000 1.120 152 F CA 0.057 57.793 58.000 -0.439 0.000 1.144 152 F CB 1.642 39.969 39.000 -1.121 0.000 1.133 152 F HN 0.444 nan 8.300 nan 0.000 0.495 153 T N 1.378 115.943 114.554 0.018 0.000 2.894 153 T HA 0.204 4.532 4.350 -0.037 0.000 0.309 153 T C 0.147 174.881 174.700 0.057 0.000 1.208 153 T CA -0.778 61.349 62.100 0.046 0.000 1.016 153 T CB 1.124 70.004 68.868 0.019 0.000 1.192 153 T HN 0.613 nan 8.240 nan 0.000 0.491 154 D N 2.085 122.526 120.400 0.069 0.000 2.340 154 D HA 0.043 4.661 4.640 -0.037 0.000 0.220 154 D C 0.323 176.649 176.300 0.042 0.000 1.039 154 D CA 0.382 54.417 54.000 0.058 0.000 0.866 154 D CB 0.239 41.078 40.800 0.064 0.000 0.913 154 D HN 0.573 nan 8.370 nan 0.000 0.523 155 Q N 0.185 120.007 119.800 0.037 0.000 3.122 155 Q HA 0.258 4.576 4.340 -0.037 0.000 0.282 155 Q C -2.159 173.849 176.000 0.013 0.000 0.947 155 Q CA -1.587 54.231 55.803 0.025 0.000 0.812 155 Q CB 2.075 30.830 28.738 0.028 0.000 1.333 155 Q HN -0.035 nan 8.270 nan 0.000 0.430 156 P HA -0.246 nan 4.420 nan 0.000 0.216 156 P C 0.998 178.295 177.300 -0.005 0.000 1.150 156 P CA 1.409 64.507 63.100 -0.004 0.000 0.843 156 P CB 0.330 32.028 31.700 -0.005 0.000 0.787 157 A N -0.464 122.356 122.820 -0.001 0.000 2.119 157 A HA 0.093 4.390 4.320 -0.037 0.000 0.217 157 A C 2.114 179.696 177.584 -0.004 0.000 1.153 157 A CA 1.454 53.490 52.037 -0.003 0.000 0.692 157 A CB -1.200 17.799 19.000 -0.001 0.000 0.799 157 A HN 0.210 nan 8.150 nan 0.000 0.458 158 A N -0.618 122.202 122.820 -0.000 0.000 2.251 158 A HA 0.429 4.727 4.320 -0.037 0.000 0.209 158 A C 0.673 178.256 177.584 -0.002 0.000 1.187 158 A CA 0.021 52.058 52.037 -0.001 0.000 0.823 158 A CB -0.286 18.717 19.000 0.004 0.000 0.846 158 A HN 0.192 nan 8.150 nan 0.000 0.486 159 V N 3.522 123.433 119.914 -0.005 0.000 2.521 159 V HA 0.157 4.255 4.120 -0.037 0.000 0.286 159 V C -1.788 174.298 176.094 -0.014 0.000 1.034 159 V CA -1.269 61.025 62.300 -0.010 0.000 1.045 159 V CB 0.578 32.389 31.823 -0.021 0.000 0.974 159 V HN 0.409 nan 8.190 nan 0.000 0.480 160 P HA 0.194 nan 4.420 nan 0.000 0.271 160 P C -0.593 176.693 177.300 -0.024 0.000 1.218 160 P CA -0.714 62.377 63.100 -0.015 0.000 0.780 160 P CB 0.690 32.386 31.700 -0.007 0.000 0.901 161 R N 2.283 122.769 120.500 -0.022 0.000 2.325 161 R HA 0.334 4.651 4.340 -0.037 0.000 0.323 161 R C -0.940 175.343 176.300 -0.029 0.000 1.177 161 R CA -0.170 55.915 56.100 -0.026 0.000 1.018 161 R CB -0.760 29.528 30.300 -0.020 0.000 1.070 161 R HN 0.212 nan 8.270 nan 0.000 0.495 162 V N 4.310 124.199 119.914 -0.042 0.000 2.483 162 V HA 0.303 4.400 4.120 -0.037 0.000 0.295 162 V C 0.065 176.134 176.094 -0.042 0.000 1.035 162 V CA -0.704 61.568 62.300 -0.046 0.000 0.896 162 V CB 2.052 33.831 31.823 -0.074 0.000 0.986 162 V HN 0.780 nan 8.190 nan 0.000 0.447 163 T N 6.880 121.416 114.554 -0.031 0.000 2.814 163 T HA 0.470 4.798 4.350 -0.037 0.000 0.297 163 T C -0.167 174.523 174.700 -0.017 0.000 0.956 163 T CA 0.015 62.102 62.100 -0.022 0.000 1.123 163 T CB 0.059 68.916 68.868 -0.018 0.000 0.902 163 T HN 0.334 nan 8.240 nan 0.000 0.528 164 L N 2.403 123.622 121.223 -0.006 0.000 2.325 164 L HA 0.625 4.942 4.340 -0.037 0.000 0.278 164 L C 1.216 178.090 176.870 0.007 0.000 1.023 164 L CA -1.224 53.628 54.840 0.021 0.000 0.811 164 L CB 1.266 43.356 42.059 0.052 0.000 1.249 164 L HN 0.711 nan 8.230 nan 0.000 0.431 165 G N 0.243 109.049 108.800 0.009 0.000 2.667 165 G HA2 0.175 4.113 3.960 -0.037 0.000 0.250 165 G HA3 0.175 4.113 3.960 -0.037 0.000 0.250 165 G C 0.027 174.918 174.900 -0.015 0.000 1.212 165 G CA -0.221 44.873 45.100 -0.010 0.000 0.874 165 G HN 0.533 nan 8.290 nan 0.000 0.561 166 T N -0.969 113.571 114.554 -0.023 0.000 2.946 166 T HA 0.376 4.703 4.350 -0.037 0.000 0.311 166 T C 1.644 176.323 174.700 -0.034 0.000 1.063 166 T CA 1.822 63.906 62.100 -0.027 0.000 1.139 166 T CB -0.066 68.786 68.868 -0.027 0.000 0.994 166 T HN 2.070 nan 8.240 nan 0.000 0.547 167 G N 3.808 112.586 108.800 -0.037 0.000 2.148 167 G HA2 -0.222 3.715 3.960 -0.037 0.000 0.254 167 G HA3 -0.222 3.715 3.960 -0.037 0.000 0.254 167 G C 0.061 174.926 174.900 -0.058 0.000 0.981 167 G CA 0.361 45.437 45.100 -0.041 0.000 0.670 167 G HN 0.866 nan 8.290 nan 0.000 0.528 168 R N 0.081 120.544 120.500 -0.062 0.000 2.621 168 R HA 0.632 4.949 4.340 -0.037 0.000 0.292 168 R C 0.019 176.267 176.300 -0.086 0.000 0.969 168 R CA -0.646 55.407 56.100 -0.080 0.000 0.887 168 R CB 1.557 31.845 30.300 -0.020 0.000 1.180 168 R HN 0.576 nan 8.270 nan 0.000 0.450 169 Q N 2.535 122.229 119.800 -0.177 0.000 2.456 169 Q HA 0.641 4.959 4.340 -0.037 0.000 0.283 169 Q C -1.589 174.301 176.000 -0.183 0.000 1.084 169 Q CA -1.100 54.562 55.803 -0.235 0.000 0.801 169 Q CB 2.498 30.976 28.738 -0.433 0.000 1.434 169 Q HN 0.515 nan 8.270 nan 0.000 0.419 170 L N 0.914 122.072 121.223 -0.109 0.000 2.410 170 L HA 0.644 4.962 4.340 -0.037 0.000 0.270 170 L C -1.493 175.354 176.870 -0.040 0.000 0.983 170 L CA -0.318 54.528 54.840 0.010 0.000 0.822 170 L CB 2.503 44.587 42.059 0.041 0.000 1.285 170 L HN 0.818 nan 8.230 nan 0.000 0.409 171 S N 3.311 119.011 115.700 -0.002 0.000 2.454 171 S HA 0.550 4.998 4.470 -0.037 0.000 0.306 171 S C -0.630 173.936 174.600 -0.055 0.000 1.100 171 S CA -0.543 57.665 58.200 0.014 0.000 1.087 171 S CB 1.861 65.135 63.200 0.122 0.000 1.019 171 S HN 0.382 nan 8.310 nan 0.000 0.480 172 V N 4.848 124.724 119.914 -0.063 0.000 2.406 172 V HA 0.364 4.462 4.120 -0.037 0.000 0.272 172 V C -0.428 175.585 176.094 -0.135 0.000 1.043 172 V CA -0.377 61.860 62.300 -0.104 0.000 0.915 172 V CB 0.572 32.357 31.823 -0.063 0.000 0.988 172 V HN 0.695 nan 8.190 nan 0.000 0.466 173 L N 4.819 125.890 121.223 -0.254 0.000 2.316 173 L HA 0.516 4.833 4.340 -0.037 0.000 0.280 173 L C 0.209 177.017 176.870 -0.102 0.000 1.006 173 L CA -0.249 54.447 54.840 -0.242 0.000 0.836 173 L CB 1.628 43.354 42.059 -0.556 0.000 1.221 173 L HN 0.612 nan 8.230 nan 0.000 0.418 174 E N 2.958 123.151 120.200 -0.012 0.000 2.316 174 E HA 0.380 4.708 4.350 -0.037 0.000 0.275 174 E C -0.760 175.890 176.600 0.083 0.000 1.029 174 E CA -0.572 55.847 56.400 0.031 0.000 0.871 174 E CB 1.364 31.082 29.700 0.030 0.000 1.022 174 E HN 0.422 nan 8.360 nan 0.000 0.418 175 V N 1.546 121.515 119.914 0.091 0.000 2.769 175 V HA 0.807 4.905 4.120 -0.037 0.000 0.312 175 V C 0.505 176.641 176.094 0.069 0.000 1.058 175 V CA -0.479 61.877 62.300 0.094 0.000 0.952 175 V CB 1.489 33.380 31.823 0.113 0.000 1.019 175 V HN 0.692 nan 8.190 nan 0.000 0.445 189 M N 1.962 121.369 119.600 -0.322 0.000 2.175 189 M HA -0.069 4.389 4.480 -0.037 0.000 0.264 189 M C 2.026 178.149 176.300 -0.294 0.000 1.063 189 M CA 2.056 57.228 55.300 -0.214 0.000 1.119 189 M CB -0.879 31.631 32.600 -0.151 0.000 1.377 189 M HN 0.329 nan 8.290 nan 0.000 0.415 190 E N 0.071 119.963 120.200 -0.514 0.000 2.152 190 E HA -0.137 4.191 4.350 -0.037 0.000 0.192 190 E C 1.973 178.361 176.600 -0.354 0.000 0.983 190 E CA 0.821 56.818 56.400 -0.671 0.000 0.818 190 E CB 0.004 29.127 29.700 -0.962 0.000 0.758 190 E HN 0.325 nan 8.360 nan 0.000 0.467 191 M N 0.514 119.890 119.600 -0.373 0.000 2.200 191 M HA -0.014 4.443 4.480 -0.037 0.000 0.265 191 M C 2.317 178.543 176.300 -0.123 0.000 1.066 191 M CA 1.017 56.115 55.300 -0.337 0.000 1.127 191 M CB -0.297 32.074 32.600 -0.381 0.000 1.379 191 M HN 0.258 nan 8.290 nan 0.000 0.420 192 I N -0.045 120.493 120.570 -0.053 0.000 2.233 192 I HA -0.242 3.905 4.170 -0.037 0.000 0.243 192 I C 2.612 178.813 176.117 0.140 0.000 1.093 192 I CA 1.486 62.876 61.300 0.150 0.000 1.380 192 I CB -0.280 37.785 38.000 0.109 0.000 1.067 192 I HN 0.313 nan 8.210 nan 0.000 0.413 193 S N -0.685 115.040 115.700 0.041 0.000 2.377 193 S HA -0.136 4.312 4.470 -0.037 0.000 0.223 193 S C 1.743 176.382 174.600 0.066 0.000 1.030 193 S CA 0.886 59.114 58.200 0.047 0.000 0.970 193 S CB -0.175 63.036 63.200 0.019 0.000 0.830 193 S HN 0.384 nan 8.310 nan 0.000 0.473 194 D N 0.566 121.022 120.400 0.094 0.000 2.394 194 D HA 0.165 4.782 4.640 -0.037 0.000 0.237 194 D C 1.700 178.124 176.300 0.208 0.000 1.028 194 D CA 0.686 54.792 54.000 0.177 0.000 0.937 194 D CB -0.228 40.751 40.800 0.298 0.000 1.072 194 D HN 0.444 nan 8.370 nan 0.000 0.457 195 F N 0.306 120.212 119.950 -0.073 0.000 2.293 195 F HA -0.079 4.426 4.527 -0.037 0.000 0.300 195 F C 2.324 178.044 175.800 -0.133 0.000 1.086 195 F CA 0.267 58.224 58.000 -0.071 0.000 1.375 195 F CB 0.309 39.290 39.000 -0.032 0.000 1.045 195 F HN 0.109 nan 8.300 nan 0.000 0.516 196 C N -0.990 118.297 119.300 -0.021 0.000 3.104 196 C HA 0.088 4.526 4.460 -0.037 0.000 0.284 196 C C 2.177 176.897 174.990 -0.450 0.000 1.326 196 C CA -0.662 58.114 59.018 -0.403 0.000 1.725 196 C CB -0.923 26.348 27.740 -0.781 0.000 2.156 196 C HN 0.457 nan 8.230 nan 0.000 0.638 197 E N 1.785 121.900 120.200 -0.141 0.000 2.038 197 E HA -0.218 4.110 4.350 -0.037 0.000 0.195 197 E C 2.193 178.760 176.600 -0.055 0.000 1.000 197 E CA 1.501 57.879 56.400 -0.038 0.000 0.803 197 E CB 0.048 29.752 29.700 0.007 0.000 0.750 197 E HN 0.569 nan 8.360 nan 0.000 0.448 198 R N 0.071 120.523 120.500 -0.079 0.000 2.073 198 R HA -0.135 4.182 4.340 -0.037 0.000 0.234 198 R C 2.729 178.989 176.300 -0.065 0.000 1.134 198 R CA 1.472 57.539 56.100 -0.055 0.000 0.952 198 R CB -0.459 29.809 30.300 -0.054 0.000 0.850 198 R HN 0.161 nan 8.270 nan 0.000 0.433 199 R N 0.765 121.173 120.500 -0.153 0.000 2.080 199 R HA -0.158 4.160 4.340 -0.037 0.000 0.236 199 R C 2.111 178.370 176.300 -0.068 0.000 1.137 199 R CA 1.747 57.752 56.100 -0.159 0.000 0.943 199 R CB -0.341 29.773 30.300 -0.310 0.000 0.846 199 R HN 0.221 nan 8.270 nan 0.000 0.431 200 F N 0.404 120.283 119.950 -0.118 0.000 2.134 200 F HA -0.239 4.266 4.527 -0.037 0.000 0.299 200 F C 2.305 178.068 175.800 -0.060 0.000 1.097 200 F CA 0.002 57.916 58.000 -0.143 0.000 1.264 200 F CB -0.135 38.759 39.000 -0.178 0.000 1.001 200 F HN 0.090 nan 8.300 nan 0.000 0.479 201 L N -0.472 120.835 121.223 0.139 0.000 2.127 201 L HA -0.215 4.102 4.340 -0.037 0.000 0.211 201 L C 2.540 179.445 176.870 0.058 0.000 1.089 201 L CA 1.483 56.365 54.840 0.070 0.000 0.757 201 L CB -1.594 40.489 42.059 0.039 0.000 0.899 201 L HN 0.092 nan 8.230 nan 0.000 0.434 202 S N -1.180 114.558 115.700 0.063 0.000 2.406 202 S HA -0.054 4.394 4.470 -0.037 0.000 0.224 202 S C 1.661 176.315 174.600 0.090 0.000 1.030 202 S CA 0.754 58.989 58.200 0.059 0.000 0.958 202 S CB 0.260 63.487 63.200 0.044 0.000 0.811 202 S HN 0.521 nan 8.310 nan 0.000 0.489 203 E N 0.177 120.456 120.200 0.132 0.000 2.413 203 E HA 0.157 4.485 4.350 -0.037 0.000 0.203 203 E C 0.132 176.849 176.600 0.195 0.000 0.957 203 E CA 0.179 56.689 56.400 0.183 0.000 0.950 203 E CB 1.215 31.064 29.700 0.249 0.000 0.957 203 E HN 0.467 nan 8.360 nan 0.000 0.497 204 V N -1.845 118.166 119.914 0.162 0.000 3.078 204 V HA 0.337 4.434 4.120 -0.037 0.000 0.311 204 V C -0.289 175.835 176.094 0.051 0.000 1.138 204 V CA -0.850 61.532 62.300 0.136 0.000 1.007 204 V CB 2.333 34.257 31.823 0.168 0.000 1.045 204 V HN -0.203 nan 8.190 nan 0.000 0.432 205 D N 0.174 120.592 120.400 0.029 0.000 2.262 205 D HA 0.163 4.781 4.640 -0.037 0.000 0.212 205 D C -0.323 175.739 176.300 -0.397 0.000 0.964 205 D CA 1.673 55.579 54.000 -0.156 0.000 0.875 205 D CB 0.347 41.079 40.800 -0.113 0.000 0.996 205 D HN 0.655 nan 8.370 nan 0.000 0.497 206 Y N -0.172 120.156 120.300 0.046 0.000 2.524 206 Y HA 0.521 5.049 4.550 -0.037 0.000 0.344 206 Y C -0.119 175.776 175.900 -0.008 0.000 1.012 206 Y CA -0.825 57.295 58.100 0.034 0.000 1.068 206 Y CB 2.209 40.701 38.460 0.053 0.000 1.249 206 Y HN -0.317 nan 8.280 nan 0.000 0.468 207 L N 2.683 123.974 121.223 0.113 0.000 2.362 207 L HA 0.741 5.059 4.340 -0.037 0.000 0.275 207 L C -1.335 175.526 176.870 -0.014 0.000 0.998 207 L CA -1.020 53.785 54.840 -0.058 0.000 0.820 207 L CB 1.914 43.812 42.059 -0.268 0.000 1.270 207 L HN 0.366 nan 8.230 nan 0.000 0.415 208 V N 2.432 122.344 119.914 -0.002 0.000 2.588 208 V HA 0.664 4.762 4.120 -0.037 0.000 0.304 208 V C -0.150 175.843 176.094 -0.167 0.000 1.042 208 V CA -0.599 61.717 62.300 0.028 0.000 0.877 208 V CB 1.804 33.819 31.823 0.321 0.000 0.996 208 V HN 0.800 nan 8.190 nan 0.000 0.425 209 A N 5.002 127.570 122.820 -0.421 0.000 2.273 209 A HA 0.888 5.185 4.320 -0.037 0.000 0.315 209 A C -0.471 176.936 177.584 -0.294 0.000 1.256 209 A CA -0.471 51.282 52.037 -0.473 0.000 0.851 209 A CB 1.194 19.592 19.000 -1.003 0.000 1.172 209 A HN 1.355 nan 8.150 nan 0.000 0.508 210 V N -0.440 119.403 119.914 -0.119 0.000 3.102 210 V HA 0.688 4.786 4.120 -0.037 0.000 0.312 210 V C -0.853 175.251 176.094 0.016 0.000 1.135 210 V CA -1.151 61.138 62.300 -0.018 0.000 1.022 210 V CB 1.801 33.608 31.823 -0.028 0.000 1.056 210 V HN 0.621 nan 8.190 nan 0.000 0.436 211 D N 0.612 121.033 120.400 0.035 0.000 2.304 211 D HA 0.364 4.982 4.640 -0.037 0.000 0.247 211 D C 0.670 176.867 176.300 -0.171 0.000 1.089 211 D CA -0.032 53.916 54.000 -0.086 0.000 0.910 211 D CB 2.089 42.817 40.800 -0.121 0.000 1.199 211 D HN 0.461 nan 8.370 nan 0.000 0.426 212 V N 1.369 121.106 119.914 -0.295 0.000 2.788 212 V HA -0.108 3.989 4.120 -0.037 0.000 0.251 212 V C 0.371 176.354 176.094 -0.185 0.000 1.068 212 V CA 0.930 62.971 62.300 -0.433 0.000 1.090 212 V CB -0.219 31.437 31.823 -0.278 0.000 0.710 212 V HN 0.533 nan 8.190 nan 0.000 0.467 213 D N 1.042 121.237 120.400 -0.341 0.000 2.801 213 D HA 0.176 4.794 4.640 -0.037 0.000 0.232 213 D C -0.002 176.083 176.300 -0.359 0.000 1.128 213 D CA 0.167 53.737 54.000 -0.715 0.000 1.003 213 D CB 0.023 40.119 40.800 -1.173 0.000 1.110 213 D HN 0.260 nan 8.370 nan 0.000 0.477 214 M N 0.730 120.262 119.600 -0.114 0.000 2.644 214 M HA 0.350 4.807 4.480 -0.037 0.000 0.273 214 M C -0.789 175.518 176.300 0.011 0.000 1.253 214 M CA -0.505 54.647 55.300 -0.247 0.000 0.852 214 M CB 2.619 34.827 32.600 -0.654 0.000 1.708 214 M HN 0.242 nan 8.290 nan 0.000 0.471 215 E N 0.446 120.566 120.200 -0.134 0.000 2.356 215 E HA 0.675 5.002 4.350 -0.037 0.000 0.275 215 E C -1.739 174.886 176.600 0.041 0.000 0.904 215 E CA -0.684 55.753 56.400 0.062 0.000 0.757 215 E CB 1.889 31.656 29.700 0.111 0.000 1.232 215 E HN 0.321 nan 8.360 nan 0.000 0.442 216 F N 1.504 121.592 119.950 0.230 0.000 2.427 216 F HA 0.354 4.860 4.527 -0.035 0.000 0.352 216 F C 1.571 177.366 175.800 -0.008 0.000 1.100 216 F CA -0.312 57.793 58.000 0.175 0.000 1.191 216 F CB 1.018 40.102 39.000 0.141 0.000 1.128 216 F HN 0.441 nan 8.300 nan 0.000 0.533 217 R N 0.436 120.879 120.500 -0.095 0.000 2.469 217 R HA 0.168 4.485 4.340 -0.037 0.000 0.250 217 R C -0.501 175.443 176.300 -0.592 0.000 0.909 217 R CA 0.081 56.029 56.100 -0.253 0.000 1.050 217 R CB 0.597 30.820 30.300 -0.129 0.000 1.256 217 R HN 0.596 nan 8.270 nan 0.000 0.550 218 D N -0.992 119.006 120.400 -0.670 0.000 2.692 218 D HA 0.034 4.651 4.640 -0.037 0.000 0.303 218 D C -1.399 174.844 176.300 -0.095 0.000 1.278 218 D CA -0.748 53.014 54.000 -0.397 0.000 0.852 218 D CB 1.045 41.767 40.800 -0.130 0.000 1.375 218 D HN -0.021 nan 8.370 nan 0.000 0.453 219 H N -0.098 119.006 119.070 0.056 0.000 3.167 219 H HA 0.304 4.837 4.556 -0.038 0.000 0.306 219 H C -0.812 174.586 175.328 0.118 0.000 0.965 219 H CA 0.776 56.905 56.048 0.135 0.000 1.408 219 H CB 0.240 30.084 29.762 0.136 0.000 1.406 219 H HN -0.076 nan 8.280 nan 0.000 0.576 220 V N 6.301 126.056 119.914 -0.266 0.000 2.380 220 V HA 0.497 4.595 4.120 -0.037 0.000 0.286 220 V C 0.700 176.468 176.094 -0.544 0.000 1.015 220 V CA 0.182 62.439 62.300 -0.070 0.000 0.834 220 V CB 1.180 33.250 31.823 0.413 0.000 1.009 220 V HN 1.036 nan 8.190 nan 0.000 0.428 221 G N 2.144 110.581 108.800 -0.606 0.000 3.243 221 G HA2 0.520 4.458 3.960 -0.037 0.000 0.248 221 G HA3 0.520 4.458 3.960 -0.037 0.000 0.248 221 G C 0.880 175.425 174.900 -0.592 0.000 1.267 221 G CA 0.218 44.937 45.100 -0.635 0.000 0.906 221 G HN 0.786 nan 8.290 nan 0.000 0.592 222 V N -0.476 119.050 119.914 -0.647 0.000 3.078 222 V HA -0.029 4.069 4.120 -0.037 0.000 0.265 222 V C 2.289 177.833 176.094 -0.918 0.000 1.122 222 V CA 2.237 63.935 62.300 -1.003 0.000 1.141 222 V CB -0.597 30.482 31.823 -1.240 0.000 0.735 222 V HN 0.750 nan 8.190 nan 0.000 0.498 223 E N 2.929 122.730 120.200 -0.665 0.000 2.219 223 E HA -0.291 4.036 4.350 -0.037 0.000 0.198 223 E C 2.041 178.212 176.600 -0.715 0.000 0.998 223 E CA 2.380 58.346 56.400 -0.725 0.000 0.818 223 E CB -0.784 28.145 29.700 -1.285 0.000 0.741 223 E HN 0.881 nan 8.360 nan 0.000 0.477 224 I N -1.289 118.801 120.570 -0.799 0.000 2.928 224 I HA 0.091 4.239 4.170 -0.037 0.000 0.266 224 I C 0.974 176.571 176.117 -0.866 0.000 1.234 224 I CA -0.059 60.657 61.300 -0.974 0.000 1.483 224 I CB -0.119 37.186 38.000 -1.157 0.000 1.097 224 I HN -0.138 nan 8.210 nan 0.000 0.455 225 L N 1.933 122.681 121.223 -0.791 0.000 2.380 225 L HA 0.434 4.751 4.340 -0.037 0.000 0.273 225 L C 0.198 176.884 176.870 -0.306 0.000 1.138 225 L CA 0.267 54.655 54.840 -0.754 0.000 0.832 225 L CB 1.029 42.240 42.059 -1.413 0.000 1.124 225 L HN 0.227 nan 8.230 nan 0.000 0.454 226 T N 1.845 116.396 114.554 -0.006 0.000 2.774 226 T HA 0.201 4.529 4.350 -0.037 0.000 0.325 226 T C -2.362 172.569 174.700 0.385 0.000 1.753 226 T CA -0.667 61.570 62.100 0.229 0.000 1.024 226 T CB 1.470 70.423 68.868 0.141 0.000 1.628 226 T HN 0.200 nan 8.240 nan 0.000 0.497 227 P HA 0.102 nan 4.420 nan 0.000 0.216 227 P C -0.242 177.183 177.300 0.209 0.000 1.150 227 P CA 0.801 64.048 63.100 0.244 0.000 0.843 227 P CB 0.176 31.976 31.700 0.166 0.000 0.787 228 L N -1.418 119.929 121.223 0.207 0.000 2.614 228 L HA 0.462 4.780 4.340 -0.037 0.000 0.264 228 L C -1.542 175.436 176.870 0.181 0.000 0.940 228 L CA -1.216 53.704 54.840 0.133 0.000 0.903 228 L CB 0.864 42.984 42.059 0.103 0.000 1.306 228 L HN -0.142 nan 8.230 nan 0.000 0.410 229 F N 2.349 122.324 119.950 0.042 0.000 2.588 229 F HA 1.031 5.534 4.527 -0.040 0.000 0.314 229 F C 0.032 175.808 175.800 -0.040 0.000 1.069 229 F CA -0.503 57.482 58.000 -0.025 0.000 0.931 229 F CB 1.699 40.632 39.000 -0.111 0.000 1.260 229 F HN 0.619 nan 8.300 nan 0.000 0.465 230 G N 0.235 109.081 108.800 0.077 0.000 2.600 230 G HA2 0.620 4.558 3.960 -0.037 0.000 0.303 230 G HA3 0.620 4.558 3.960 -0.037 0.000 0.303 230 G C -1.747 173.294 174.900 0.235 0.000 1.253 230 G CA -1.107 43.996 45.100 0.005 0.000 0.974 230 G HN 0.763 nan 8.290 nan 0.000 0.483 231 T N 1.018 115.735 114.554 0.272 0.000 2.841 231 T HA 0.404 4.732 4.350 -0.037 0.000 0.283 231 T C 0.231 175.052 174.700 0.202 0.000 1.000 231 T CA -0.375 61.808 62.100 0.138 0.000 0.977 231 T CB 1.361 70.273 68.868 0.073 0.000 0.979 231 T HN 0.351 nan 8.240 nan 0.000 0.446 232 L N 4.079 125.331 121.223 0.050 0.000 2.562 232 L HA 0.080 4.398 4.340 -0.037 0.000 0.271 232 L C 1.182 178.177 176.870 0.207 0.000 1.167 232 L CA -0.374 54.499 54.840 0.055 0.000 0.917 232 L CB -0.090 41.945 42.059 -0.040 0.000 1.187 232 L HN 0.629 nan 8.230 nan 0.000 0.482 233 H N 7.491 126.676 119.070 0.191 0.000 3.070 233 H HA 0.007 4.541 4.556 -0.036 0.000 0.313 233 H C -1.568 173.963 175.328 0.338 0.000 0.997 233 H CA -1.444 54.778 56.048 0.290 0.000 1.438 233 H CB 1.328 31.378 29.762 0.479 0.000 1.455 233 H HN 0.413 nan 8.280 nan 0.000 0.575 234 P HA -0.087 nan 4.420 nan 0.000 0.220 234 P C 1.140 178.662 177.300 0.370 0.000 1.148 234 P CA 0.788 64.104 63.100 0.361 0.000 0.803 234 P CB 0.396 32.002 31.700 -0.156 0.000 0.782 235 S N -1.560 114.332 115.700 0.320 0.000 2.522 235 S HA 0.109 4.557 4.470 -0.037 0.000 0.227 235 S C 0.907 175.177 174.600 -0.550 0.000 0.986 235 S CA 0.610 58.661 58.200 -0.249 0.000 0.929 235 S CB -0.570 62.293 63.200 -0.562 0.000 0.769 235 S HN 0.175 nan 8.310 nan 0.000 0.529 236 F N -0.761 119.263 119.950 0.123 0.000 2.798 236 F HA 0.239 4.736 4.527 -0.051 0.000 0.328 236 F C 1.316 177.225 175.800 0.182 0.000 1.098 236 F CA -1.017 57.017 58.000 0.056 0.000 1.172 236 F CB -0.157 38.784 39.000 -0.098 0.000 1.072 236 F HN 0.235 nan 8.300 nan 0.000 0.555 237 Y N -0.719 119.796 120.300 0.358 0.000 2.333 237 Y HA 0.120 4.699 4.550 0.050 0.000 0.290 237 Y C 1.873 177.988 175.900 0.360 0.000 1.144 237 Y CA 1.254 59.565 58.100 0.350 0.000 1.228 237 Y CB -1.125 37.527 38.460 0.320 0.000 0.985 237 Y HN -0.017 nan 8.280 nan 0.000 0.542 238 G N -0.016 108.634 108.800 -0.250 0.000 3.189 238 G HA2 0.166 4.104 3.960 -0.037 0.000 0.225 238 G HA3 0.166 4.104 3.960 -0.037 0.000 0.225 238 G C -0.092 174.833 174.900 0.042 0.000 1.159 238 G CA -0.121 44.935 45.100 -0.074 0.000 0.763 238 G HN 0.279 nan 8.290 nan 0.000 0.549 239 S N 0.224 116.024 115.700 0.166 0.000 2.610 239 S HA 0.472 4.919 4.470 -0.037 0.000 0.273 239 S C 0.556 175.156 174.600 -0.000 0.000 1.274 239 S CA -0.401 57.886 58.200 0.145 0.000 1.023 239 S CB 1.582 64.978 63.200 0.327 0.000 0.962 239 S HN 0.171 nan 8.310 nan 0.000 0.523 240 S N 0.942 116.544 115.700 -0.162 0.000 2.579 240 S HA 0.055 4.503 4.470 -0.037 0.000 0.275 240 S C 1.710 175.817 174.600 -0.823 0.000 1.345 240 S CA -0.584 57.416 58.200 -0.335 0.000 1.031 240 S CB 0.455 63.530 63.200 -0.209 0.000 0.892 240 S HN 0.743 nan 8.310 nan 0.000 0.529 241 R N 1.933 121.903 120.500 -0.884 0.000 2.120 241 R HA -0.132 4.185 4.340 -0.037 0.000 0.234 241 R C 1.151 177.038 176.300 -0.688 0.000 1.123 241 R CA 1.706 57.086 56.100 -1.201 0.000 0.975 241 R CB -0.460 29.568 30.300 -0.453 0.000 0.866 241 R HN 0.490 nan 8.270 nan 0.000 0.446 242 E N 1.693 121.665 120.200 -0.381 0.000 2.118 242 E HA -0.141 4.186 4.350 -0.037 0.000 0.195 242 E C 1.992 178.478 176.600 -0.190 0.000 0.992 242 E CA 1.634 57.913 56.400 -0.202 0.000 0.804 242 E CB -0.240 29.383 29.700 -0.128 0.000 0.741 242 E HN 0.565 nan 8.360 nan 0.000 0.458 243 A N 0.427 123.098 122.820 -0.248 0.000 2.169 243 A HA 0.080 4.377 4.320 -0.037 0.000 0.212 243 A C 0.463 178.010 177.584 -0.061 0.000 1.153 243 A CA -0.186 51.790 52.037 -0.101 0.000 0.756 243 A CB -0.449 18.532 19.000 -0.033 0.000 0.813 243 A HN 0.172 nan 8.150 nan 0.000 0.471 244 F N 1.019 120.744 119.950 -0.375 0.000 2.572 244 F HA 0.079 4.575 4.527 -0.051 0.000 0.370 244 F C 1.528 176.857 175.800 -0.786 0.000 1.103 244 F CA 0.263 57.742 58.000 -0.869 0.000 1.286 244 F CB 0.777 39.086 39.000 -1.151 0.000 1.105 244 F HN 0.146 nan 8.300 nan 0.000 0.583 245 T N 0.797 114.784 114.554 -0.944 0.000 3.467 245 T HA 0.182 4.509 4.350 -0.037 0.000 0.232 245 T C -0.125 174.593 174.700 0.030 0.000 0.876 245 T CA -0.355 61.525 62.100 -0.368 0.000 0.939 245 T CB -1.227 67.494 68.868 -0.245 0.000 1.165 245 T HN 0.351 nan 8.240 nan 0.000 0.615 246 Y N 0.949 121.322 120.300 0.122 0.000 2.511 246 Y HA 0.194 4.732 4.550 -0.021 0.000 0.347 246 Y C 1.180 177.164 175.900 0.139 0.000 1.257 246 Y CA -1.212 57.013 58.100 0.207 0.000 1.469 246 Y CB 0.463 39.011 38.460 0.146 0.000 1.353 246 Y HN 0.251 nan 8.280 nan 0.000 0.617 247 E N 1.617 121.985 120.200 0.279 0.000 2.351 247 E HA -0.006 4.322 4.350 -0.037 0.000 0.266 247 E C -0.039 176.696 176.600 0.225 0.000 1.031 247 E CA 0.028 56.524 56.400 0.159 0.000 0.911 247 E CB 0.502 30.232 29.700 0.050 0.000 0.986 247 E HN 0.382 nan 8.360 nan 0.000 0.446 248 R N 3.731 124.361 120.500 0.218 0.000 2.397 248 R HA 0.191 4.508 4.340 -0.037 0.000 0.241 248 R C -0.057 176.395 176.300 0.254 0.000 0.914 248 R CA -0.021 56.260 56.100 0.301 0.000 1.071 248 R CB 0.062 30.476 30.300 0.189 0.000 1.116 248 R HN 0.378 nan 8.270 nan 0.000 0.524 249 R N 1.599 122.159 120.500 0.100 0.000 2.216 249 R HA 0.175 4.492 4.340 -0.037 0.000 0.332 249 R C -1.704 174.390 176.300 -0.344 0.000 1.056 249 R CA -1.652 54.386 56.100 -0.103 0.000 0.901 249 R CB 0.785 31.044 30.300 -0.068 0.000 1.039 249 R HN -0.178 nan 8.270 nan 0.000 0.456 250 P HA -0.160 nan 4.420 nan 0.000 0.223 250 P C 0.387 177.462 177.300 -0.376 0.000 1.144 250 P CA 1.033 63.513 63.100 -1.033 0.000 0.783 250 P CB 0.363 31.584 31.700 -0.798 0.000 0.771 251 Q N -1.199 118.465 119.800 -0.226 0.000 2.369 251 Q HA 0.024 4.342 4.340 -0.037 0.000 0.206 251 Q C 1.006 176.976 176.000 -0.050 0.000 0.963 251 Q CA 0.556 56.294 55.803 -0.108 0.000 0.894 251 Q CB -0.454 28.234 28.738 -0.083 0.000 0.965 251 Q HN 0.099 nan 8.270 nan 0.000 0.475 252 S N -0.041 115.638 115.700 -0.035 0.000 2.537 252 S HA 0.066 4.514 4.470 -0.037 0.000 0.275 252 S C 0.828 175.462 174.600 0.057 0.000 1.272 252 S CA -0.648 57.564 58.200 0.020 0.000 1.050 252 S CB 0.761 63.968 63.200 0.011 0.000 0.961 252 S HN 0.090 nan 8.310 nan 0.000 0.496 253 Q N 3.108 122.953 119.800 0.075 0.000 2.297 253 Q HA -0.064 4.253 4.340 -0.037 0.000 0.208 253 Q C 1.910 177.937 176.000 0.044 0.000 0.981 253 Q CA 1.574 57.431 55.803 0.090 0.000 0.876 253 Q CB -0.685 28.138 28.738 0.141 0.000 0.921 253 Q HN 0.800 nan 8.270 nan 0.000 0.446 254 A N -0.416 122.361 122.820 -0.072 0.000 2.251 254 A HA -0.039 4.258 4.320 -0.037 0.000 0.209 254 A C 0.388 177.930 177.584 -0.070 0.000 1.187 254 A CA -0.451 51.459 52.037 -0.211 0.000 0.823 254 A CB -0.477 18.161 19.000 -0.603 0.000 0.846 254 A HN 0.287 nan 8.150 nan 0.000 0.486 255 Y N 1.119 121.356 120.300 -0.105 0.000 2.805 255 Y HA 0.229 4.757 4.550 -0.036 0.000 0.331 255 Y C -0.326 175.519 175.900 -0.091 0.000 1.241 255 Y CA -0.144 57.914 58.100 -0.069 0.000 1.546 255 Y CB -0.148 38.285 38.460 -0.045 0.000 1.248 255 Y HN 0.228 nan 8.280 nan 0.000 0.559 256 I N 9.673 129.933 120.570 -0.517 0.000 2.478 256 I HA 0.302 4.449 4.170 -0.037 0.000 0.287 256 I C -2.280 173.462 176.117 -0.624 0.000 1.042 256 I CA -2.255 58.650 61.300 -0.659 0.000 1.067 256 I CB 2.076 39.718 38.000 -0.597 0.000 1.233 256 I HN 0.490 nan 8.210 nan 0.000 0.431 257 P HA 0.119 nan 4.420 nan 0.000 0.273 257 P C -0.077 177.187 177.300 -0.060 0.000 1.250 257 P CA -0.388 62.542 63.100 -0.283 0.000 0.793 257 P CB 0.966 32.552 31.700 -0.190 0.000 1.011 258 K N 0.811 121.219 120.400 0.015 0.000 2.362 258 K HA -0.082 4.216 4.320 -0.037 0.000 0.200 258 K C 0.896 177.496 176.600 0.000 0.000 1.046 258 K CA 1.250 57.552 56.287 0.025 0.000 0.952 258 K CB -0.702 31.809 32.500 0.019 0.000 0.753 258 K HN 0.570 nan 8.250 nan 0.000 0.466 259 D N 0.081 120.475 120.400 -0.010 0.000 2.340 259 D HA 0.018 4.636 4.640 -0.037 0.000 0.217 259 D C 0.060 176.350 176.300 -0.016 0.000 1.081 259 D CA -0.022 53.968 54.000 -0.016 0.000 0.842 259 D CB 0.096 40.886 40.800 -0.015 0.000 0.934 259 D HN 0.109 nan 8.370 nan 0.000 0.511 260 E N -0.351 119.841 120.200 -0.012 0.000 2.281 260 E HA 0.635 4.963 4.350 -0.037 0.000 0.262 260 E C -0.271 176.389 176.600 0.099 0.000 0.933 260 E CA -1.117 55.274 56.400 -0.015 0.000 0.809 260 E CB 2.041 31.678 29.700 -0.106 0.000 1.242 260 E HN 0.189 nan 8.360 nan 0.000 0.418 261 G N 1.586 110.444 108.800 0.096 0.000 2.931 261 G HA2 -0.098 3.839 3.960 -0.037 0.000 0.675 261 G HA3 -0.098 3.839 3.960 -0.037 0.000 0.675 261 G C -0.512 174.527 174.900 0.232 0.000 1.339 261 G CA -0.691 44.585 45.100 0.294 0.000 0.866 261 G HN 0.518 nan 8.290 nan 0.000 0.616 262 D N 0.333 120.832 120.400 0.165 0.000 2.320 262 D HA 0.246 4.863 4.640 -0.037 0.000 0.228 262 D C 0.746 176.834 176.300 -0.353 0.000 0.978 262 D CA 1.339 55.245 54.000 -0.157 0.000 0.905 262 D CB 0.288 41.032 40.800 -0.093 0.000 1.051 262 D HN 0.355 nan 8.370 nan 0.000 0.471 263 F N -1.312 118.763 119.950 0.208 0.000 2.643 263 F HA 0.315 4.810 4.527 -0.053 0.000 0.314 263 F C -0.837 174.521 175.800 -0.736 0.000 1.096 263 F CA -1.370 56.501 58.000 -0.215 0.000 0.953 263 F CB 1.611 40.322 39.000 -0.482 0.000 1.345 263 F HN -0.285 nan 8.300 nan 0.000 0.468 264 Y N 2.007 121.630 120.300 -1.129 0.000 2.404 264 Y HA 0.423 4.954 4.550 -0.032 0.000 0.344 264 Y C -1.132 174.526 175.900 -0.404 0.000 0.970 264 Y CA -1.006 56.521 58.100 -0.955 0.000 1.180 264 Y CB 0.077 37.688 38.460 -1.416 0.000 1.138 264 Y HN 0.352 nan 8.280 nan 0.000 0.510 265 Y N 5.872 125.945 120.300 -0.378 0.000 2.304 265 Y HA 0.270 4.805 4.550 -0.024 0.000 0.328 265 Y C 0.423 176.189 175.900 -0.222 0.000 1.123 265 Y CA -0.695 57.303 58.100 -0.169 0.000 1.218 265 Y CB 0.948 39.355 38.460 -0.088 0.000 1.207 265 Y HN 0.541 nan 8.280 nan 0.000 0.495 266 M N 2.288 121.993 119.600 0.175 0.000 2.211 266 M HA 0.277 4.734 4.480 -0.037 0.000 0.356 266 M C 1.276 177.674 176.300 0.164 0.000 1.216 266 M CA 0.223 55.620 55.300 0.161 0.000 1.134 266 M CB 0.940 33.562 32.600 0.037 0.000 1.564 266 M HN 0.981 nan 8.290 nan 0.000 0.463 267 G N 2.514 111.393 108.800 0.132 0.000 2.498 267 G HA2 -0.126 3.812 3.960 -0.037 0.000 0.219 267 G HA3 -0.126 3.812 3.960 -0.037 0.000 0.219 267 G C 1.055 176.129 174.900 0.290 0.000 1.119 267 G CA 0.822 46.023 45.100 0.168 0.000 0.766 267 G HN 0.875 nan 8.290 nan 0.000 0.552 268 A N -0.702 122.252 122.820 0.222 0.000 2.209 268 A HA 0.460 4.758 4.320 -0.037 0.000 0.212 268 A C 0.442 178.240 177.584 0.357 0.000 1.158 268 A CA 0.120 52.279 52.037 0.202 0.000 0.742 268 A CB -0.188 18.855 19.000 0.073 0.000 0.790 268 A HN 0.461 nan 8.150 nan 0.000 0.472 269 F N 0.214 120.326 119.950 0.270 0.000 3.240 269 F HA 0.450 4.955 4.527 -0.037 0.000 0.370 269 F C -1.270 174.722 175.800 0.321 0.000 1.271 269 F CA -1.551 56.617 58.000 0.280 0.000 1.224 269 F CB 0.775 39.992 39.000 0.361 0.000 1.624 269 F HN 0.184 nan 8.300 nan 0.000 0.658 270 F N 3.127 123.286 119.950 0.347 0.000 2.692 270 F HA 1.041 5.545 4.527 -0.038 0.000 0.320 270 F C -0.358 175.102 175.800 -0.567 0.000 1.123 270 F CA -0.565 57.303 58.000 -0.220 0.000 0.961 270 F CB 1.703 40.568 39.000 -0.225 0.000 1.383 270 F HN 0.530 nan 8.300 nan 0.000 0.483 271 G N -0.883 107.222 108.800 -1.158 0.000 2.335 271 G HA2 0.649 4.586 3.960 -0.037 0.000 0.291 271 G HA3 0.649 4.586 3.960 -0.037 0.000 0.291 271 G C -0.793 173.727 174.900 -0.634 0.000 1.261 271 G CA 0.091 44.670 45.100 -0.869 0.000 0.871 271 G HN 2.200 nan 8.290 nan 0.000 0.491 272 G N -1.349 107.423 108.800 -0.045 0.000 2.339 272 G HA2 0.585 4.523 3.960 -0.037 0.000 0.275 272 G HA3 0.585 4.523 3.960 -0.037 0.000 0.275 272 G C 0.158 175.249 174.900 0.319 0.000 1.323 272 G CA 0.696 45.933 45.100 0.228 0.000 0.927 272 G HN 2.240 nan 8.290 nan 0.000 0.486 273 S N -0.599 115.233 115.700 0.221 0.000 2.576 273 S HA 0.334 4.782 4.470 -0.037 0.000 0.272 273 S C 1.703 176.279 174.600 -0.039 0.000 1.352 273 S CA 0.304 58.476 58.200 -0.045 0.000 1.021 273 S CB 1.408 64.553 63.200 -0.093 0.000 0.887 273 S HN 1.507 nan 8.310 nan 0.000 0.542 274 V N 2.092 121.951 119.914 -0.093 0.000 2.282 274 V HA -0.262 3.836 4.120 -0.037 0.000 0.249 274 V C 2.932 179.016 176.094 -0.018 0.000 1.057 274 V CA 2.483 64.753 62.300 -0.050 0.000 1.032 274 V CB -1.355 30.455 31.823 -0.023 0.000 0.645 274 V HN 1.032 nan 8.190 nan 0.000 0.447 275 Q N -0.430 119.357 119.800 -0.021 0.000 2.061 275 Q HA -0.255 4.062 4.340 -0.037 0.000 0.204 275 Q C 2.296 178.295 176.000 -0.002 0.000 0.984 275 Q CA 1.962 57.762 55.803 -0.006 0.000 0.846 275 Q CB -0.090 28.644 28.738 -0.007 0.000 0.902 275 Q HN 0.621 nan 8.270 nan 0.000 0.421 276 E N -0.268 119.935 120.200 0.004 0.000 2.106 276 E HA -0.113 4.214 4.350 -0.037 0.000 0.192 276 E C 2.157 178.745 176.600 -0.021 0.000 0.984 276 E CA 0.970 57.379 56.400 0.013 0.000 0.806 276 E CB -0.081 29.648 29.700 0.049 0.000 0.750 276 E HN 0.265 nan 8.360 nan 0.000 0.458 277 V N 2.128 122.030 119.914 -0.019 0.000 2.427 277 V HA -0.235 3.863 4.120 -0.037 0.000 0.248 277 V C 2.423 178.493 176.094 -0.040 0.000 1.051 277 V CA 1.486 63.771 62.300 -0.026 0.000 1.048 277 V CB -0.458 31.342 31.823 -0.038 0.000 0.666 277 V HN 0.236 nan 8.190 nan 0.000 0.456 278 Q N -0.069 119.720 119.800 -0.019 0.000 2.119 278 Q HA -0.177 4.141 4.340 -0.037 0.000 0.201 278 Q C 2.390 178.358 176.000 -0.053 0.000 0.972 278 Q CA 1.299 57.097 55.803 -0.007 0.000 0.847 278 Q CB -0.332 28.423 28.738 0.028 0.000 0.903 278 Q HN 0.600 nan 8.270 nan 0.000 0.433 279 R N 0.634 121.094 120.500 -0.067 0.000 2.083 279 R HA -0.090 4.228 4.340 -0.037 0.000 0.237 279 R C 2.473 178.625 176.300 -0.248 0.000 1.137 279 R CA 1.063 57.110 56.100 -0.088 0.000 0.951 279 R CB -0.445 29.835 30.300 -0.032 0.000 0.851 279 R HN 0.210 nan 8.270 nan 0.000 0.434 280 L N 0.762 121.719 121.223 -0.442 0.000 2.017 280 L HA -0.182 4.135 4.340 -0.037 0.000 0.208 280 L C 2.373 178.895 176.870 -0.579 0.000 1.073 280 L CA 2.077 56.313 54.840 -1.006 0.000 0.745 280 L CB -0.456 41.098 42.059 -0.843 0.000 0.894 280 L HN 0.351 nan 8.230 nan 0.000 0.432 281 T N -3.104 111.284 114.554 -0.277 0.000 2.904 281 T HA -0.202 4.126 4.350 -0.037 0.000 0.267 281 T C 1.967 176.612 174.700 -0.092 0.000 1.059 281 T CA 1.023 63.030 62.100 -0.154 0.000 1.137 281 T CB -0.380 68.459 68.868 -0.048 0.000 0.879 281 T HN 0.339 nan 8.240 nan 0.000 0.467 282 R N 1.376 121.832 120.500 -0.074 0.000 2.073 282 R HA 0.037 4.355 4.340 -0.037 0.000 0.234 282 R C 2.761 179.046 176.300 -0.025 0.000 1.134 282 R CA 1.439 57.534 56.100 -0.007 0.000 0.952 282 R CB -0.808 29.490 30.300 -0.003 0.000 0.850 282 R HN 0.462 nan 8.270 nan 0.000 0.433 283 A N 0.327 123.098 122.820 -0.082 0.000 1.883 283 A HA -0.215 4.082 4.320 -0.037 0.000 0.217 283 A C 2.485 180.050 177.584 -0.031 0.000 1.186 283 A CA 1.754 53.776 52.037 -0.025 0.000 0.624 283 A CB -1.042 17.999 19.000 0.069 0.000 0.822 283 A HN 0.614 nan 8.150 nan 0.000 0.444 284 C N -1.689 117.545 119.300 -0.109 0.000 2.440 284 C HA -0.067 4.371 4.460 -0.037 0.000 0.278 284 C C 2.599 177.516 174.990 -0.120 0.000 1.295 284 C CA 0.987 59.945 59.018 -0.100 0.000 1.738 284 C CB -1.577 26.071 27.740 -0.152 0.000 1.987 284 C HN 0.766 nan 8.230 nan 0.000 0.492 285 H N 0.598 119.570 119.070 -0.163 0.000 2.326 285 H HA -0.143 4.391 4.556 -0.038 0.000 0.301 285 H C 2.222 177.482 175.328 -0.112 0.000 1.081 285 H CA 1.598 57.559 56.048 -0.144 0.000 1.334 285 H CB -0.094 29.607 29.762 -0.101 0.000 1.385 285 H HN 0.562 nan 8.280 nan 0.000 0.504 286 Q N 0.135 119.814 119.800 -0.201 0.000 2.084 286 Q HA -0.112 4.206 4.340 -0.037 0.000 0.202 286 Q C 2.529 178.444 176.000 -0.142 0.000 0.978 286 Q CA 1.170 56.849 55.803 -0.206 0.000 0.844 286 Q CB -0.049 28.631 28.738 -0.096 0.000 0.898 286 Q HN 0.503 nan 8.270 nan 0.000 0.426 287 A N 0.788 123.556 122.820 -0.086 0.000 1.930 287 A HA -0.157 4.141 4.320 -0.037 0.000 0.217 287 A C 2.058 179.594 177.584 -0.080 0.000 1.175 287 A CA 1.254 53.281 52.037 -0.016 0.000 0.627 287 A CB -0.435 18.638 19.000 0.122 0.000 0.815 287 A HN 0.277 nan 8.150 nan 0.000 0.443 288 M N -1.197 118.227 119.600 -0.293 0.000 2.175 288 M HA -0.116 4.341 4.480 -0.037 0.000 0.264 288 M C 2.352 178.571 176.300 -0.135 0.000 1.063 288 M CA 1.559 56.671 55.300 -0.314 0.000 1.119 288 M CB -0.507 31.874 32.600 -0.366 0.000 1.377 288 M HN 0.406 nan 8.290 nan 0.000 0.415 289 M N -0.408 119.091 119.600 -0.169 0.000 2.117 289 M HA -0.162 4.296 4.480 -0.037 0.000 0.262 289 M C 2.215 178.469 176.300 -0.077 0.000 1.065 289 M CA 1.212 56.430 55.300 -0.137 0.000 1.114 289 M CB -0.568 31.896 32.600 -0.226 0.000 1.361 289 M HN 0.100 nan 8.290 nan 0.000 0.408 290 V N 0.702 120.576 119.914 -0.066 0.000 2.231 290 V HA -0.319 3.779 4.120 -0.037 0.000 0.248 290 V C 1.808 177.900 176.094 -0.003 0.000 1.054 290 V CA 2.223 64.508 62.300 -0.026 0.000 1.015 290 V CB -0.784 31.035 31.823 -0.008 0.000 0.638 290 V HN 0.391 nan 8.190 nan 0.000 0.444 291 D N -0.699 119.714 120.400 0.021 0.000 2.116 291 D HA -0.236 4.382 4.640 -0.037 0.000 0.193 291 D C 2.222 178.534 176.300 0.020 0.000 0.998 291 D CA 1.816 55.843 54.000 0.044 0.000 0.836 291 D CB -0.283 40.584 40.800 0.112 0.000 0.951 291 D HN 0.542 nan 8.370 nan 0.000 0.449 292 Q N -0.105 119.698 119.800 0.006 0.000 2.061 292 Q HA -0.172 4.146 4.340 -0.037 0.000 0.204 292 Q C 2.055 178.053 176.000 -0.003 0.000 0.984 292 Q CA 1.719 57.523 55.803 0.002 0.000 0.846 292 Q CB -0.160 28.574 28.738 -0.006 0.000 0.902 292 Q HN 0.250 nan 8.270 nan 0.000 0.421 293 A N 0.955 123.768 122.820 -0.011 0.000 1.978 293 A HA -0.162 4.135 4.320 -0.037 0.000 0.220 293 A C 1.524 179.104 177.584 -0.008 0.000 1.170 293 A CA 1.563 53.594 52.037 -0.011 0.000 0.636 293 A CB -0.404 18.585 19.000 -0.017 0.000 0.810 293 A HN 0.426 nan 8.150 nan 0.000 0.448 294 N N -0.312 118.385 118.700 -0.005 0.000 2.383 294 N HA 0.152 4.870 4.740 -0.037 0.000 0.192 294 N C 0.975 176.482 175.510 -0.005 0.000 1.141 294 N CA 0.851 53.898 53.050 -0.006 0.000 0.851 294 N CB -0.063 38.422 38.487 -0.004 0.000 0.976 294 N HN 0.568 nan 8.380 nan 0.000 0.465 295 G N 1.463 110.262 108.800 -0.002 0.000 2.356 295 G HA2 -0.278 3.660 3.960 -0.037 0.000 0.296 295 G HA3 -0.278 3.660 3.960 -0.037 0.000 0.296 295 G C -0.066 174.833 174.900 -0.002 0.000 1.022 295 G CA 0.509 45.608 45.100 -0.002 0.000 0.961 295 G HN 0.460 nan 8.290 nan 0.000 0.510 296 I N -1.367 119.206 120.570 0.005 0.000 2.647 296 I HA 0.770 4.917 4.170 -0.037 0.000 0.295 296 I C -1.027 175.104 176.117 0.022 0.000 1.078 296 I CA -1.442 59.861 61.300 0.004 0.000 1.048 296 I CB 2.119 40.116 38.000 -0.005 0.000 1.239 296 I HN 0.073 nan 8.210 nan 0.000 0.421 297 E N 5.812 126.018 120.200 0.010 0.000 2.218 297 E HA 0.644 4.971 4.350 -0.037 0.000 0.263 297 E C -0.885 175.692 176.600 -0.038 0.000 0.879 297 E CA -0.567 55.848 56.400 0.026 0.000 0.762 297 E CB 1.855 31.578 29.700 0.038 0.000 1.166 297 E HN 0.731 nan 8.360 nan 0.000 0.415 298 A N 3.757 126.576 122.820 -0.001 0.000 2.531 298 A HA 0.054 4.352 4.320 -0.037 0.000 0.236 298 A C 1.454 178.872 177.584 -0.275 0.000 1.062 298 A CA 0.372 52.355 52.037 -0.091 0.000 0.760 298 A CB 0.512 19.461 19.000 -0.086 0.000 0.995 298 A HN 0.873 nan 8.150 nan 0.000 0.501 299 V N 1.836 121.596 119.914 -0.256 0.000 2.317 299 V HA -0.223 3.875 4.120 -0.037 0.000 0.251 299 V C 1.151 176.761 176.094 -0.807 0.000 1.065 299 V CA 2.297 64.314 62.300 -0.472 0.000 1.049 299 V CB -0.393 31.239 31.823 -0.318 0.000 0.651 299 V HN 0.876 nan 8.190 nan 0.000 0.450 300 W N -1.020 120.170 121.300 -0.184 0.000 2.693 300 W HA 0.448 5.088 4.660 -0.034 0.000 0.415 300 W C 1.091 177.618 176.519 0.013 0.000 0.932 300 W CA 0.081 57.387 57.345 -0.064 0.000 2.200 300 W CB -0.030 29.513 29.460 0.139 0.000 1.188 300 W HN 0.558 nan 8.180 nan 0.000 0.665 301 H N -0.706 118.496 119.070 0.220 0.000 1.452 301 H HA -0.371 4.163 4.556 -0.037 0.000 0.090 301 H C 1.529 177.023 175.328 0.277 0.000 0.692 301 H CA 1.924 58.094 56.048 0.203 0.000 1.901 301 H CB -1.253 28.590 29.762 0.134 0.000 2.257 301 H HN 0.178 nan 8.280 nan 0.000 0.961 302 D N 0.683 121.276 120.400 0.321 0.000 2.312 302 D HA -0.079 4.538 4.640 -0.037 0.000 0.211 302 D C 1.678 178.060 176.300 0.137 0.000 0.964 302 D CA 1.556 55.670 54.000 0.189 0.000 0.877 302 D CB -0.374 40.440 40.800 0.023 0.000 0.924 302 D HN 0.687 nan 8.370 nan 0.000 0.515 303 E N 0.405 120.712 120.200 0.178 0.000 2.106 303 E HA -0.163 4.165 4.350 -0.037 0.000 0.192 303 E C 1.573 178.225 176.600 0.087 0.000 0.984 303 E CA 1.134 57.600 56.400 0.110 0.000 0.806 303 E CB 0.032 29.845 29.700 0.188 0.000 0.750 303 E HN 0.180 nan 8.360 nan 0.000 0.458 304 S N 0.025 115.826 115.700 0.167 0.000 2.356 304 S HA -0.167 4.281 4.470 -0.037 0.000 0.223 304 S C 1.735 176.282 174.600 -0.088 0.000 1.032 304 S CA 1.093 59.336 58.200 0.071 0.000 1.005 304 S CB -0.443 62.761 63.200 0.006 0.000 0.867 304 S HN 0.456 nan 8.310 nan 0.000 0.449 305 H N 0.426 119.510 119.070 0.024 0.000 2.357 305 H HA 0.004 4.538 4.556 -0.036 0.000 0.301 305 H C 2.287 177.585 175.328 -0.050 0.000 1.082 305 H CA 1.350 57.391 56.048 -0.011 0.000 1.342 305 H CB -0.572 29.177 29.762 -0.021 0.000 1.389 305 H HN 0.243 nan 8.280 nan 0.000 0.511 306 L N 1.507 122.720 121.223 -0.017 0.000 2.012 306 L HA -0.171 4.146 4.340 -0.037 0.000 0.210 306 L C 1.931 178.760 176.870 -0.068 0.000 1.073 306 L CA 1.567 56.312 54.840 -0.158 0.000 0.748 306 L CB -0.671 41.204 42.059 -0.307 0.000 0.891 306 L HN 0.127 nan 8.230 nan 0.000 0.431 307 N N -0.174 118.502 118.700 -0.041 0.000 2.120 307 N HA -0.239 4.478 4.740 -0.037 0.000 0.188 307 N C 1.882 177.352 175.510 -0.067 0.000 1.024 307 N CA 1.477 54.536 53.050 0.015 0.000 0.852 307 N CB -0.119 38.375 38.487 0.012 0.000 1.003 307 N HN 0.281 nan 8.380 nan 0.000 0.424 308 K N 0.823 121.158 120.400 -0.108 0.000 2.032 308 K HA -0.166 4.132 4.320 -0.037 0.000 0.209 308 K C 2.016 178.596 176.600 -0.033 0.000 1.048 308 K CA 1.143 57.358 56.287 -0.121 0.000 0.927 308 K CB -0.756 31.689 32.500 -0.091 0.000 0.712 308 K HN 0.200 nan 8.250 nan 0.000 0.441 309 Y N 0.470 120.729 120.300 -0.068 0.000 2.181 309 Y HA -0.097 4.430 4.550 -0.039 0.000 0.288 309 Y C 1.600 177.498 175.900 -0.004 0.000 1.146 309 Y CA 1.786 59.886 58.100 0.001 0.000 1.164 309 Y CB 0.002 38.415 38.460 -0.079 0.000 0.982 309 Y HN 0.019 nan 8.280 nan 0.000 0.515 310 L N -0.662 120.565 121.223 0.007 0.000 2.313 310 L HA -0.126 4.192 4.340 -0.037 0.000 0.214 310 L C 2.178 178.979 176.870 -0.115 0.000 1.119 310 L CA 0.356 55.122 54.840 -0.124 0.000 0.809 310 L CB -0.411 41.425 42.059 -0.371 0.000 0.933 310 L HN 0.318 nan 8.230 nan 0.000 0.449 311 L N -0.117 121.053 121.223 -0.090 0.000 2.027 311 L HA -0.134 4.183 4.340 -0.037 0.000 0.206 311 L C 2.607 179.305 176.870 -0.287 0.000 1.074 311 L CA 1.752 56.497 54.840 -0.159 0.000 0.745 311 L CB -0.422 41.522 42.059 -0.192 0.000 0.898 311 L HN 0.099 nan 8.230 nan 0.000 0.433 312 R N -1.034 119.265 120.500 -0.336 0.000 2.240 312 R HA 0.111 4.428 4.340 -0.037 0.000 0.203 312 R C -0.082 175.744 176.300 -0.790 0.000 1.011 312 R CA 0.349 56.146 56.100 -0.504 0.000 1.007 312 R CB -0.530 29.471 30.300 -0.498 0.000 0.911 312 R HN 0.515 nan 8.270 nan 0.000 0.468 313 H N 0.549 119.318 119.070 -0.501 0.000 2.854 313 H HA 0.233 4.767 4.556 -0.038 0.000 0.275 313 H C -0.555 174.532 175.328 -0.401 0.000 1.198 313 H CA -0.666 55.090 56.048 -0.486 0.000 1.489 313 H CB 0.894 30.215 29.762 -0.734 0.000 1.519 313 H HN -0.358 nan 8.280 nan 0.000 0.503 314 K N 3.702 123.863 120.400 -0.400 0.000 2.451 314 K HA 0.102 4.400 4.320 -0.037 0.000 0.280 314 K C -2.347 174.135 176.600 -0.197 0.000 1.020 314 K CA -1.620 54.295 56.287 -0.620 0.000 1.008 314 K CB 0.266 31.890 32.500 -1.460 0.000 0.917 314 K HN 0.443 nan 8.250 nan 0.000 0.478 315 P HA 0.025 nan 4.420 nan 0.000 0.271 315 P C 0.556 178.095 177.300 0.400 0.000 1.218 315 P CA -0.092 63.127 63.100 0.197 0.000 0.780 315 P CB 0.415 32.222 31.700 0.177 0.000 0.901 316 T N -0.880 113.844 114.554 0.283 0.000 3.067 316 T HA 0.098 4.425 4.350 -0.037 0.000 0.261 316 T C 0.566 175.398 174.700 0.219 0.000 1.110 316 T CA 0.698 62.961 62.100 0.273 0.000 1.113 316 T CB -0.039 68.951 68.868 0.203 0.000 0.917 316 T HN 0.366 nan 8.240 nan 0.000 0.499 317 K N 0.222 120.745 120.400 0.205 0.000 2.532 317 K HA 0.662 4.960 4.320 -0.037 0.000 0.265 317 K C -1.874 174.796 176.600 0.116 0.000 0.948 317 K CA -0.881 55.461 56.287 0.093 0.000 0.842 317 K CB 3.212 35.682 32.500 -0.049 0.000 1.392 317 K HN -0.114 nan 8.250 nan 0.000 0.436 318 V N 3.134 123.057 119.914 0.016 0.000 2.540 318 V HA 0.388 4.486 4.120 -0.037 0.000 0.302 318 V C -0.431 175.517 176.094 -0.242 0.000 1.035 318 V CA -0.973 61.319 62.300 -0.014 0.000 0.873 318 V CB 1.528 33.348 31.823 -0.005 0.000 0.992 318 V HN 0.558 nan 8.190 nan 0.000 0.428 319 L N 4.111 125.143 121.223 -0.318 0.000 2.331 319 L HA 0.418 4.736 4.340 -0.037 0.000 0.278 319 L C 1.019 177.632 176.870 -0.429 0.000 1.106 319 L CA -0.064 54.453 54.840 -0.538 0.000 0.824 319 L CB 1.394 42.963 42.059 -0.817 0.000 1.142 319 L HN 0.859 nan 8.230 nan 0.000 0.443 320 S N 2.933 118.282 115.700 -0.586 0.000 2.580 320 S HA 0.159 4.607 4.470 -0.037 0.000 0.266 320 S C -1.834 172.533 174.600 -0.388 0.000 1.354 320 S CA -0.965 56.707 58.200 -0.880 0.000 1.008 320 S CB 0.534 62.586 63.200 -1.912 0.000 0.898 320 S HN 0.475 nan 8.310 nan 0.000 0.555 321 P HA 0.006 nan 4.420 nan 0.000 0.231 321 P C 0.746 177.995 177.300 -0.086 0.000 1.158 321 P CA 0.748 63.802 63.100 -0.076 0.000 0.763 321 P CB -0.166 31.515 31.700 -0.032 0.000 0.805 322 E N -1.236 118.806 120.200 -0.264 0.000 2.171 322 E HA -0.220 4.108 4.350 -0.037 0.000 0.197 322 E C 0.966 177.406 176.600 -0.265 0.000 0.997 322 E CA 1.226 57.430 56.400 -0.327 0.000 0.810 322 E CB -0.593 28.882 29.700 -0.375 0.000 0.738 322 E HN 0.455 nan 8.360 nan 0.000 0.467 323 Y N -0.786 119.501 120.300 -0.022 0.000 2.511 323 Y HA 0.194 4.719 4.550 -0.041 0.000 0.279 323 Y C 0.292 176.422 175.900 0.384 0.000 1.157 323 Y CA 0.056 58.248 58.100 0.152 0.000 1.300 323 Y CB 0.777 39.176 38.460 -0.102 0.000 1.052 323 Y HN -0.053 nan 8.280 nan 0.000 0.529 324 L N 0.136 121.565 121.223 0.342 0.000 2.628 324 L HA 0.232 4.550 4.340 -0.037 0.000 0.258 324 L C -1.422 175.577 176.870 0.214 0.000 1.027 324 L CA -0.734 54.265 54.840 0.266 0.000 0.910 324 L CB 0.640 42.861 42.059 0.271 0.000 1.157 324 L HN 0.133 nan 8.230 nan 0.000 0.452 325 W N 3.163 124.380 121.300 -0.138 0.000 2.929 325 W HA 0.547 5.174 4.660 -0.055 0.000 0.345 325 W C -1.219 175.201 176.519 -0.165 0.000 1.151 325 W CA -0.559 56.697 57.345 -0.148 0.000 1.111 325 W CB 2.344 31.693 29.460 -0.185 0.000 1.449 325 W HN 0.410 nan 8.180 nan 0.000 0.572 326 D N 2.384 122.288 120.400 -0.827 0.000 2.336 326 D HA 0.071 4.689 4.640 -0.037 0.000 0.248 326 D C 0.429 176.447 176.300 -0.470 0.000 1.326 326 D CA -0.139 53.564 54.000 -0.495 0.000 0.973 326 D CB 1.620 42.159 40.800 -0.434 0.000 1.255 326 D HN 0.494 nan 8.370 nan 0.000 0.558 327 Q N 2.401 122.146 119.800 -0.092 0.000 2.172 327 Q HA -0.167 4.150 4.340 -0.037 0.000 0.200 327 Q C 1.624 177.653 176.000 0.048 0.000 0.964 327 Q CA 1.211 57.083 55.803 0.114 0.000 0.855 327 Q CB 0.351 29.185 28.738 0.160 0.000 0.918 327 Q HN 0.637 nan 8.270 nan 0.000 0.444 328 Q N -0.019 119.772 119.800 -0.014 0.000 2.050 328 Q HA -0.207 4.111 4.340 -0.037 0.000 0.202 328 Q C 2.006 177.987 176.000 -0.031 0.000 0.980 328 Q CA 1.433 57.232 55.803 -0.006 0.000 0.840 328 Q CB -0.112 28.616 28.738 -0.017 0.000 0.898 328 Q HN 0.417 nan 8.270 nan 0.000 0.424 329 L N -0.234 120.929 121.223 -0.101 0.000 2.109 329 L HA -0.006 4.311 4.340 -0.037 0.000 0.207 329 L C 1.497 178.295 176.870 -0.119 0.000 1.086 329 L CA 1.532 56.298 54.840 -0.124 0.000 0.760 329 L CB 0.189 42.133 42.059 -0.192 0.000 0.910 329 L HN 0.337 nan 8.230 nan 0.000 0.437 330 L N -2.204 118.928 121.223 -0.152 0.000 3.086 330 L HA 0.442 4.759 4.340 -0.037 0.000 0.274 330 L C 1.153 178.182 176.870 0.265 0.000 1.184 330 L CA 0.090 54.885 54.840 -0.076 0.000 1.002 330 L CB 0.025 41.766 42.059 -0.530 0.000 1.383 330 L HN 0.309 nan 8.230 nan 0.000 0.582 331 G N 0.919 109.881 108.800 0.270 0.000 2.547 331 G HA2 -0.340 3.598 3.960 -0.037 0.000 0.271 331 G HA3 -0.340 3.598 3.960 -0.037 0.000 0.271 331 G C -1.025 174.235 174.900 0.599 0.000 1.209 331 G CA 0.238 45.561 45.100 0.371 0.000 0.959 331 G HN 0.207 nan 8.290 nan 0.000 0.563 332 W N 3.266 124.713 121.300 0.245 0.000 2.237 332 W HA 0.552 5.186 4.660 -0.043 0.000 0.289 332 W C -2.008 174.540 176.519 0.048 0.000 0.988 332 W CA -2.001 55.407 57.345 0.105 0.000 1.671 332 W CB -0.254 29.234 29.460 0.046 0.000 1.746 332 W HN 0.682 nan 8.180 nan 0.000 0.380 333 P HA 0.277 nan 4.420 nan 0.000 0.272 333 P C 0.791 178.199 177.300 0.179 0.000 1.240 333 P CA 0.101 63.353 63.100 0.253 0.000 0.791 333 P CB 0.905 32.774 31.700 0.281 0.000 0.978 334 A N 1.333 124.211 122.820 0.096 0.000 1.940 334 A HA -0.159 4.138 4.320 -0.037 0.000 0.219 334 A C 1.962 179.565 177.584 0.031 0.000 1.176 334 A CA 2.257 54.314 52.037 0.033 0.000 0.631 334 A CB -1.708 17.297 19.000 0.009 0.000 0.814 334 A HN 0.500 nan 8.150 nan 0.000 0.446 335 V N -2.007 117.931 119.914 0.040 0.000 2.720 335 V HA 0.024 4.122 4.120 -0.037 0.000 0.256 335 V C 0.957 177.070 176.094 0.032 0.000 1.082 335 V CA 0.833 63.125 62.300 -0.014 0.000 1.101 335 V CB -1.192 30.625 31.823 -0.011 0.000 0.693 335 V HN 0.371 nan 8.190 nan 0.000 0.479 336 L N 1.225 122.472 121.223 0.039 0.000 2.282 336 L HA 0.435 4.752 4.340 -0.037 0.000 0.287 336 L C 1.557 178.560 176.870 0.222 0.000 1.075 336 L CA -0.246 54.604 54.840 0.017 0.000 0.839 336 L CB 0.820 42.666 42.059 -0.355 0.000 1.219 336 L HN 0.148 nan 8.230 nan 0.000 0.434 337 R N 1.603 122.197 120.500 0.157 0.000 2.153 337 R HA 0.074 4.391 4.340 -0.037 0.000 0.218 337 R C 0.032 176.485 176.300 0.256 0.000 1.072 337 R CA 0.818 57.024 56.100 0.177 0.000 0.990 337 R CB 0.187 30.532 30.300 0.076 0.000 0.889 337 R HN 0.527 nan 8.270 nan 0.000 0.452 338 K N 0.626 121.090 120.400 0.107 0.000 2.469 338 K HA 0.413 4.711 4.320 -0.037 0.000 0.254 338 K C -1.121 175.279 176.600 -0.334 0.000 0.939 338 K CA -0.616 55.661 56.287 -0.017 0.000 0.812 338 K CB 2.551 35.029 32.500 -0.038 0.000 1.301 338 K HN -0.115 nan 8.250 nan 0.000 0.433 339 L N 3.596 124.488 121.223 -0.551 0.000 2.295 339 L HA 0.431 4.749 4.340 -0.037 0.000 0.281 339 L C 0.909 177.565 176.870 -0.357 0.000 1.018 339 L CA -0.418 54.049 54.840 -0.622 0.000 0.841 339 L CB 1.082 42.591 42.059 -0.917 0.000 1.218 339 L HN 0.553 nan 8.230 nan 0.000 0.424 340 R N 2.251 122.590 120.500 -0.269 0.000 2.146 340 R HA 0.194 4.511 4.340 -0.037 0.000 0.206 340 R C -0.380 175.924 176.300 0.008 0.000 1.049 340 R CA 0.666 56.664 56.100 -0.169 0.000 1.029 340 R CB 0.534 30.655 30.300 -0.298 0.000 0.949 340 R HN 0.299 nan 8.270 nan 0.000 0.471 341 F N 1.635 121.468 119.950 -0.194 0.000 2.653 341 F HA 0.302 4.806 4.527 -0.038 0.000 0.327 341 F C -1.154 174.554 175.800 -0.154 0.000 1.195 341 F CA -0.927 56.901 58.000 -0.285 0.000 0.993 341 F CB 1.706 40.525 39.000 -0.302 0.000 1.259 341 F HN -0.086 nan 8.300 nan 0.000 0.478 342 T N 2.430 116.728 114.554 -0.427 0.000 2.903 342 T HA 0.857 5.185 4.350 -0.037 0.000 0.299 342 T C -0.323 174.145 174.700 -0.386 0.000 1.093 342 T CA -0.751 61.166 62.100 -0.304 0.000 1.002 342 T CB 1.578 70.374 68.868 -0.120 0.000 1.127 342 T HN 0.958 nan 8.240 nan 0.000 0.488 343 A N 1.706 124.347 122.820 -0.298 0.000 2.531 343 A HA 0.522 4.820 4.320 -0.037 0.000 0.236 343 A C 0.357 177.853 177.584 -0.146 0.000 1.062 343 A CA -0.448 51.440 52.037 -0.247 0.000 0.760 343 A CB -0.224 18.650 19.000 -0.210 0.000 0.995 343 A HN 0.909 nan 8.150 nan 0.000 0.501 344 V N 5.795 125.648 119.914 -0.101 0.000 2.406 344 V HA 0.216 4.314 4.120 -0.037 0.000 0.272 344 V C -1.455 174.668 176.094 0.048 0.000 1.043 344 V CA -0.953 61.363 62.300 0.027 0.000 0.915 344 V CB 0.489 32.418 31.823 0.176 0.000 0.988 344 V HN 0.931 nan 8.190 nan 0.000 0.466 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.124 63.100 0.040 0.000 0.800 345 P CB 0.000 31.722 31.700 0.036 0.000 0.726