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 1zzt_1_A DATA FIRST_RESID 67 DATA SEQUENCE GPKFPRVKNW ELGSITYDTL CAQSQQDGPC TPRRCLGSLM LPXXXXXXXX DATA SEQUENCE XXXPPAEQLL SQARDFINQY YSSIKRSGSQ AHEERLQEVE AEVASTGTYH DATA SEQUENCE LRESELVFGA KQAWRNAPRC VGRIQWGKLQ VFDARDCSSA QEMFTYICNH DATA SEQUENCE IKYATNRGNL RSAITVFPQR APGRGDFRIW NSQLVRYAGY RQQDGSVRGD DATA SEQUENCE PANVEITELC IQHGWTPGNG RFDVLPLLLQ APDEAPELFV LPPELVLEVP DATA SEQUENCE LEHPTLEWFA ALGLRWYALP AVSNMLLEIG GLEFSAAPFS GWYMSTEIGT DATA SEQUENCE RDLCDPHRYN ILEDVAVXMD LDTRTTSSLW KDKAAVEINL AVLHSFQLAK DATA SEQUENCE VTIVDHHAAT VSFMKHLDNE QKARGGCPAD WAWIVPPISG SLTPVFHQEM DATA SEQUENCE VNYILSPAFR YQPDPW 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 67 G HA2 0.000 nan 3.960 nan 0.000 0.244 67 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 67 G C 0.000 174.739 174.900 -0.268 0.000 0.946 67 G CA 0.000 45.021 45.100 -0.132 0.000 0.502 68 P HA 0.620 nan 4.420 nan 0.000 0.303 68 P C -1.740 175.453 177.300 -0.179 0.000 1.213 68 P CA -0.730 62.184 63.100 -0.311 0.000 1.251 68 P CB 2.064 33.516 31.700 -0.415 0.000 1.832 69 K N 0.417 120.730 120.400 -0.146 0.000 2.805 69 K HA 0.469 4.796 4.320 0.011 0.000 0.227 69 K C -1.095 175.172 176.600 -0.556 0.000 1.207 69 K CA -0.051 56.066 56.287 -0.283 0.000 1.153 69 K CB -0.299 31.992 32.500 -0.348 0.000 1.688 69 K HN 0.287 nan 8.250 nan 0.000 0.467 70 F N -0.245 119.735 119.950 0.050 0.000 2.685 70 F HA 0.326 4.860 4.527 0.011 0.000 0.315 70 F C -2.278 173.633 175.800 0.185 0.000 1.126 70 F CA -2.762 55.293 58.000 0.092 0.000 0.950 70 F CB 0.887 39.944 39.000 0.094 0.000 1.360 70 F HN 0.027 nan 8.300 nan 0.000 0.469 71 P HA 0.049 nan 4.420 nan 0.000 0.261 71 P C -0.865 176.542 177.300 0.179 0.000 1.183 71 P CA 0.006 63.224 63.100 0.197 0.000 0.761 71 P CB 0.399 32.186 31.700 0.144 0.000 0.785 72 R N 3.348 123.894 120.500 0.077 0.000 2.234 72 R HA 0.363 4.709 4.340 0.011 0.000 0.324 72 R C -1.157 175.031 176.300 -0.187 0.000 1.054 72 R CA -0.473 55.472 56.100 -0.258 0.000 0.912 72 R CB 0.377 30.591 30.300 -0.144 0.000 1.030 72 R HN 0.212 nan 8.270 nan 0.000 0.455 73 V N 5.355 125.114 119.914 -0.259 0.000 2.384 73 V HA 0.329 4.456 4.120 0.011 0.000 0.287 73 V C -0.189 175.809 176.094 -0.159 0.000 1.020 73 V CA -0.688 61.541 62.300 -0.118 0.000 0.850 73 V CB 1.312 33.105 31.823 -0.050 0.000 0.987 73 V HN 0.725 nan 8.190 nan 0.000 0.436 74 K N 4.006 124.336 120.400 -0.118 0.000 2.207 74 K HA 0.416 4.743 4.320 0.011 0.000 0.255 74 K C -0.483 176.019 176.600 -0.163 0.000 0.941 74 K CA -0.672 55.465 56.287 -0.251 0.000 0.825 74 K CB 1.374 33.557 32.500 -0.527 0.000 1.119 74 K HN 0.708 nan 8.250 nan 0.000 0.430 75 N N 4.292 122.888 118.700 -0.173 0.000 2.457 75 N HA 0.088 4.835 4.740 0.011 0.000 0.250 75 N C -0.304 175.163 175.510 -0.071 0.000 0.982 75 N CA -0.358 52.698 53.050 0.011 0.000 0.941 75 N CB 0.476 38.992 38.487 0.048 0.000 1.120 75 N HN 0.687 nan 8.380 nan 0.000 0.505 76 W N 2.150 123.529 121.300 0.131 0.000 2.699 76 W HA 0.101 4.767 4.660 0.011 0.000 0.249 76 W C 2.065 178.636 176.519 0.087 0.000 1.280 76 W CA -0.042 57.371 57.345 0.114 0.000 1.345 76 W CB 0.272 29.822 29.460 0.149 0.000 1.128 76 W HN 0.658 nan 8.180 nan 0.000 0.642 77 E N 0.391 120.741 120.200 0.250 0.000 2.086 77 E HA -0.092 4.264 4.350 0.011 0.000 0.190 77 E C 1.703 178.332 176.600 0.049 0.000 0.975 77 E CA 0.901 57.350 56.400 0.082 0.000 0.813 77 E CB -0.174 29.537 29.700 0.019 0.000 0.768 77 E HN 0.256 nan 8.360 nan 0.000 0.457 78 L N -0.725 120.524 121.223 0.043 0.000 2.585 78 L HA 0.300 4.646 4.340 0.011 0.000 0.226 78 L C 1.532 178.382 176.870 -0.033 0.000 1.113 78 L CA 0.392 55.236 54.840 0.007 0.000 0.876 78 L CB 0.487 42.553 42.059 0.011 0.000 1.072 78 L HN 0.394 nan 8.230 nan 0.000 0.468 79 G N 0.578 109.334 108.800 -0.074 0.000 2.196 79 G HA2 -0.342 3.625 3.960 0.011 0.000 0.268 79 G HA3 -0.342 3.625 3.960 0.011 0.000 0.268 79 G C 0.469 175.268 174.900 -0.168 0.000 0.975 79 G CA 0.584 45.594 45.100 -0.150 0.000 0.648 79 G HN 0.494 nan 8.290 nan 0.000 0.538 80 S N 0.098 115.723 115.700 -0.125 0.000 2.592 80 S HA 0.742 5.219 4.470 0.011 0.000 0.271 80 S C 0.152 174.656 174.600 -0.159 0.000 1.326 80 S CA -0.557 57.576 58.200 -0.112 0.000 1.024 80 S CB 1.948 65.109 63.200 -0.065 0.000 0.921 80 S HN 0.451 nan 8.310 nan 0.000 0.527 81 I N 2.046 122.528 120.570 -0.146 0.000 2.608 81 I HA 0.580 4.757 4.170 0.011 0.000 0.295 81 I C 0.215 176.220 176.117 -0.188 0.000 1.049 81 I CA -0.227 60.950 61.300 -0.206 0.000 1.063 81 I CB 1.801 39.674 38.000 -0.212 0.000 1.248 81 I HN 1.070 nan 8.210 nan 0.000 0.424 82 T N 1.748 116.134 114.554 -0.280 0.000 2.864 82 T HA 0.688 5.044 4.350 0.011 0.000 0.299 82 T C -1.395 173.057 174.700 -0.414 0.000 1.166 82 T CA -0.703 61.276 62.100 -0.201 0.000 1.007 82 T CB 1.946 70.758 68.868 -0.093 0.000 1.219 82 T HN 0.264 nan 8.240 nan 0.000 0.506 83 Y N 0.266 120.554 120.300 -0.021 0.000 2.409 83 Y HA 0.512 5.068 4.550 0.011 0.000 0.343 83 Y C -0.048 175.821 175.900 -0.051 0.000 0.973 83 Y CA -0.896 57.206 58.100 0.002 0.000 1.064 83 Y CB 1.798 40.270 38.460 0.021 0.000 1.207 83 Y HN 0.726 nan 8.280 nan 0.000 0.452 84 D N 1.770 122.238 120.400 0.113 0.000 2.313 84 D HA 0.106 4.753 4.640 0.011 0.000 0.239 84 D C 0.623 176.893 176.300 -0.049 0.000 1.142 84 D CA 0.068 54.091 54.000 0.038 0.000 0.847 84 D CB 1.394 42.255 40.800 0.102 0.000 1.082 84 D HN 0.798 nan 8.370 nan 0.000 0.480 85 T N 1.130 115.525 114.554 -0.265 0.000 3.014 85 T HA -0.045 4.312 4.350 0.011 0.000 0.250 85 T C 1.852 176.429 174.700 -0.206 0.000 1.060 85 T CA -0.232 61.556 62.100 -0.520 0.000 1.040 85 T CB 0.096 68.453 68.868 -0.850 0.000 0.971 85 T HN 0.256 nan 8.240 nan 0.000 0.497 86 L N 2.587 123.725 121.223 -0.142 0.000 2.131 86 L HA 0.026 4.373 4.340 0.011 0.000 0.210 86 L C 2.641 179.373 176.870 -0.230 0.000 1.092 86 L CA 1.388 56.173 54.840 -0.091 0.000 0.759 86 L CB -0.984 41.096 42.059 0.034 0.000 0.903 86 L HN 0.661 nan 8.230 nan 0.000 0.435 87 C N -1.438 117.548 119.300 -0.525 0.000 2.409 87 C HA 0.029 4.495 4.460 0.011 0.000 0.288 87 C C 2.781 177.538 174.990 -0.387 0.000 1.395 87 C CA 0.173 58.570 59.018 -1.035 0.000 1.792 87 C CB -2.277 24.851 27.740 -1.021 0.000 1.847 87 C HN 0.583 nan 8.230 nan 0.000 0.534 88 A N 0.062 122.800 122.820 -0.137 0.000 2.067 88 A HA -0.104 4.223 4.320 0.011 0.000 0.219 88 A C 2.129 179.698 177.584 -0.025 0.000 1.158 88 A CA 1.668 53.700 52.037 -0.007 0.000 0.661 88 A CB -0.492 18.590 19.000 0.137 0.000 0.801 88 A HN 0.592 nan 8.150 nan 0.000 0.452 89 Q N 0.008 119.781 119.800 -0.046 0.000 2.432 89 Q HA 0.101 4.448 4.340 0.011 0.000 0.205 89 Q C 1.025 177.033 176.000 0.012 0.000 0.945 89 Q CA 0.446 56.246 55.803 -0.004 0.000 0.924 89 Q CB -0.335 28.410 28.738 0.012 0.000 1.016 89 Q HN 0.491 nan 8.270 nan 0.000 0.503 90 S N 0.666 116.355 115.700 -0.018 0.000 2.515 90 S HA -0.004 4.473 4.470 0.011 0.000 0.285 90 S C 0.442 175.063 174.600 0.036 0.000 1.265 90 S CA 0.051 58.276 58.200 0.041 0.000 1.079 90 S CB 0.261 63.486 63.200 0.042 0.000 0.877 90 S HN 0.262 nan 8.310 nan 0.000 0.493 91 Q N 3.217 123.047 119.800 0.050 0.000 2.175 91 Q HA 0.251 4.598 4.340 0.011 0.000 0.225 91 Q C -0.287 175.737 176.000 0.039 0.000 0.837 91 Q CA 0.002 55.829 55.803 0.040 0.000 1.032 91 Q CB 0.610 29.374 28.738 0.044 0.000 1.137 91 Q HN 0.691 nan 8.270 nan 0.000 0.483 92 Q N 1.041 120.869 119.800 0.046 0.000 2.268 92 Q HA 0.157 4.504 4.340 0.011 0.000 0.266 92 Q C -1.561 174.467 176.000 0.047 0.000 1.006 92 Q CA -0.487 55.340 55.803 0.040 0.000 0.824 92 Q CB 1.735 30.493 28.738 0.034 0.000 1.306 92 Q HN 0.136 nan 8.270 nan 0.000 0.424 93 D N 2.055 122.478 120.400 0.038 0.000 2.414 93 D HA 0.197 4.843 4.640 0.011 0.000 0.242 93 D C 0.357 176.682 176.300 0.042 0.000 1.129 93 D CA 0.415 54.439 54.000 0.040 0.000 0.885 93 D CB 1.214 42.032 40.800 0.030 0.000 1.198 93 D HN 0.662 nan 8.370 nan 0.000 0.437 94 G N 1.021 109.851 108.800 0.051 0.000 2.531 94 G HA2 0.333 4.299 3.960 0.011 0.000 0.281 94 G HA3 0.333 4.299 3.960 0.011 0.000 0.281 94 G C -1.430 173.494 174.900 0.041 0.000 1.382 94 G CA -0.602 44.526 45.100 0.048 0.000 1.045 94 G HN 0.351 nan 8.290 nan 0.000 0.533 95 P HA 0.196 nan 4.420 nan 0.000 0.255 95 P C 0.081 177.403 177.300 0.036 0.000 1.248 95 P CA -0.058 63.064 63.100 0.037 0.000 0.807 95 P CB 0.142 31.867 31.700 0.041 0.000 1.150 96 C N 0.610 119.934 119.300 0.039 0.000 2.382 96 C HA 0.691 5.158 4.460 0.011 0.000 0.363 96 C C 0.928 175.936 174.990 0.029 0.000 1.213 96 C CA 0.033 59.072 59.018 0.035 0.000 2.363 96 C CB 1.300 29.064 27.740 0.039 0.000 2.397 96 C HN 0.372 nan 8.230 nan 0.000 0.573 97 T N -1.709 112.859 114.554 0.023 0.000 2.841 97 T HA 0.438 4.794 4.350 0.011 0.000 0.296 97 T C -2.520 172.189 174.700 0.016 0.000 1.166 97 T CA -1.120 60.992 62.100 0.019 0.000 1.007 97 T CB 1.277 70.154 68.868 0.015 0.000 1.253 97 T HN 0.263 nan 8.240 nan 0.000 0.511 98 P HA 0.030 nan 4.420 nan 0.000 0.220 98 P C 1.568 178.872 177.300 0.008 0.000 1.148 98 P CA 0.543 63.649 63.100 0.010 0.000 0.803 98 P CB 0.163 31.867 31.700 0.007 0.000 0.782 99 R N -0.282 120.223 120.500 0.008 0.000 2.090 99 R HA 0.054 4.400 4.340 0.011 0.000 0.228 99 R C 1.159 177.463 176.300 0.006 0.000 1.110 99 R CA 1.092 57.196 56.100 0.006 0.000 0.973 99 R CB -0.426 29.878 30.300 0.006 0.000 0.869 99 R HN 0.304 nan 8.270 nan 0.000 0.440 100 R N -0.524 119.982 120.500 0.009 0.000 2.629 100 R HA 0.171 4.517 4.340 0.011 0.000 0.266 100 R C -1.403 174.905 176.300 0.013 0.000 1.051 100 R CA -0.703 55.402 56.100 0.009 0.000 0.895 100 R CB 0.299 30.604 30.300 0.009 0.000 1.246 100 R HN 0.012 nan 8.270 nan 0.000 0.459 101 C N 3.888 123.195 119.300 0.011 0.000 2.285 101 C HA 0.556 5.023 4.460 0.011 0.000 0.335 101 C C 0.753 175.757 174.990 0.023 0.000 1.267 101 C CA -0.665 58.363 59.018 0.016 0.000 1.762 101 C CB -0.923 26.821 27.740 0.007 0.000 2.365 101 C HN 0.752 nan 8.230 nan 0.000 0.527 102 L N 5.830 127.073 121.223 0.034 0.000 3.017 102 L HA 0.279 4.626 4.340 0.011 0.000 0.255 102 L C 2.045 178.950 176.870 0.058 0.000 1.247 102 L CA 0.196 55.061 54.840 0.042 0.000 1.038 102 L CB -0.076 42.008 42.059 0.040 0.000 1.380 102 L HN 1.036 nan 8.230 nan 0.000 0.548 103 G N 0.220 109.055 108.800 0.059 0.000 2.470 103 G HA2 -0.262 3.704 3.960 0.011 0.000 0.220 103 G HA3 -0.262 3.704 3.960 0.011 0.000 0.220 103 G C 1.546 176.518 174.900 0.120 0.000 1.121 103 G CA 1.142 46.291 45.100 0.082 0.000 0.766 103 G HN 0.514 nan 8.290 nan 0.000 0.553 104 S N -0.628 115.139 115.700 0.111 0.000 2.575 104 S HA 0.342 4.818 4.470 0.011 0.000 0.215 104 S C 0.563 175.253 174.600 0.150 0.000 0.966 104 S CA -0.518 57.768 58.200 0.143 0.000 0.911 104 S CB -0.006 63.257 63.200 0.106 0.000 0.780 104 S HN -0.033 nan 8.310 nan 0.000 0.514 105 L N 2.057 123.355 121.223 0.125 0.000 2.360 105 L HA 0.399 4.745 4.340 0.011 0.000 0.276 105 L C 1.481 178.452 176.870 0.167 0.000 1.121 105 L CA 0.175 55.087 54.840 0.119 0.000 0.845 105 L CB 0.441 42.550 42.059 0.083 0.000 1.143 105 L HN 0.263 nan 8.230 nan 0.000 0.452 106 M N 2.706 122.418 119.600 0.186 0.000 2.108 106 M HA -0.114 4.373 4.480 0.011 0.000 0.261 106 M C 0.427 176.836 176.300 0.181 0.000 1.066 106 M CA 1.915 57.370 55.300 0.257 0.000 1.107 106 M CB 0.247 32.970 32.600 0.204 0.000 1.356 106 M HN 0.462 nan 8.290 nan 0.000 0.406 107 L N -1.762 119.524 121.223 0.105 0.000 2.793 107 L HA 0.459 4.806 4.340 0.011 0.000 0.242 107 L C -1.722 175.210 176.870 0.103 0.000 1.315 107 L CA -2.456 52.444 54.840 0.100 0.000 1.263 107 L CB -0.800 41.269 42.059 0.017 0.000 2.076 107 L HN -0.097 nan 8.230 nan 0.000 0.575 121 P HA 0.099 nan 4.420 nan 0.000 0.238 121 P C 1.317 178.628 177.300 0.018 0.000 1.090 121 P CA 0.703 63.811 63.100 0.013 0.000 0.944 121 P CB -0.056 31.651 31.700 0.011 0.000 0.881 122 A N 3.738 126.570 122.820 0.021 0.000 2.104 122 A HA -0.299 4.028 4.320 0.011 0.000 0.223 122 A C 2.151 179.746 177.584 0.018 0.000 1.164 122 A CA 1.933 53.985 52.037 0.025 0.000 0.659 122 A CB -0.620 18.394 19.000 0.024 0.000 0.808 122 A HN 0.599 nan 8.150 nan 0.000 0.465 123 E N -0.660 119.548 120.200 0.014 0.000 2.015 123 E HA -0.275 4.081 4.350 0.011 0.000 0.191 123 E C 2.243 178.852 176.600 0.014 0.000 0.991 123 E CA 1.387 57.793 56.400 0.010 0.000 0.802 123 E CB -0.256 29.449 29.700 0.008 0.000 0.759 123 E HN 0.814 nan 8.360 nan 0.000 0.447 124 Q N 0.288 120.098 119.800 0.018 0.000 2.170 124 Q HA -0.182 4.165 4.340 0.011 0.000 0.203 124 Q C 2.317 178.337 176.000 0.032 0.000 0.976 124 Q CA 1.198 57.014 55.803 0.022 0.000 0.858 124 Q CB -0.070 28.680 28.738 0.019 0.000 0.907 124 Q HN 0.302 nan 8.270 nan 0.000 0.433 125 L N 0.164 121.409 121.223 0.038 0.000 2.027 125 L HA -0.139 4.208 4.340 0.011 0.000 0.206 125 L C 2.068 178.971 176.870 0.055 0.000 1.074 125 L CA 1.437 56.315 54.840 0.063 0.000 0.745 125 L CB -0.784 41.322 42.059 0.078 0.000 0.898 125 L HN 0.327 nan 8.230 nan 0.000 0.433 126 L N -0.207 121.027 121.223 0.018 0.000 2.042 126 L HA -0.202 4.144 4.340 0.011 0.000 0.210 126 L C 2.813 179.680 176.870 -0.005 0.000 1.076 126 L CA 2.218 57.044 54.840 -0.023 0.000 0.749 126 L CB -1.286 40.757 42.059 -0.027 0.000 0.893 126 L HN 0.686 nan 8.230 nan 0.000 0.432 127 S N -1.398 114.312 115.700 0.018 0.000 2.383 127 S HA -0.231 4.246 4.470 0.011 0.000 0.227 127 S C 1.797 176.432 174.600 0.059 0.000 1.026 127 S CA 0.965 59.183 58.200 0.030 0.000 0.981 127 S CB -0.324 62.892 63.200 0.028 0.000 0.818 127 S HN 0.529 nan 8.310 nan 0.000 0.472 128 Q N 0.972 120.815 119.800 0.073 0.000 2.083 128 Q HA 0.126 4.473 4.340 0.011 0.000 0.198 128 Q C 2.639 178.743 176.000 0.175 0.000 0.969 128 Q CA 1.283 57.154 55.803 0.113 0.000 0.838 128 Q CB -0.483 28.314 28.738 0.099 0.000 0.900 128 Q HN 0.770 nan 8.270 nan 0.000 0.436 129 A N 1.307 124.210 122.820 0.137 0.000 1.898 129 A HA -0.181 4.146 4.320 0.011 0.000 0.216 129 A C 1.997 179.655 177.584 0.124 0.000 1.181 129 A CA 1.156 53.272 52.037 0.131 0.000 0.620 129 A CB -0.337 18.502 19.000 -0.268 0.000 0.819 129 A HN 0.195 nan 8.150 nan 0.000 0.442 130 R N -0.511 120.020 120.500 0.053 0.000 2.073 130 R HA -0.159 4.187 4.340 0.011 0.000 0.234 130 R C 2.039 178.413 176.300 0.123 0.000 1.134 130 R CA 1.626 57.762 56.100 0.061 0.000 0.952 130 R CB -0.577 29.736 30.300 0.021 0.000 0.850 130 R HN 0.713 nan 8.270 nan 0.000 0.433 131 D N 0.326 120.806 120.400 0.134 0.000 2.106 131 D HA -0.232 4.415 4.640 0.011 0.000 0.191 131 D C 1.691 178.112 176.300 0.202 0.000 0.997 131 D CA 1.219 55.308 54.000 0.149 0.000 0.834 131 D CB -0.113 40.773 40.800 0.143 0.000 0.956 131 D HN 0.136 nan 8.370 nan 0.000 0.448 132 F N 0.805 120.847 119.950 0.153 0.000 2.134 132 F HA -0.099 4.434 4.527 0.010 0.000 0.299 132 F C 1.941 177.898 175.800 0.262 0.000 1.097 132 F CA 1.081 59.212 58.000 0.217 0.000 1.264 132 F CB -0.220 38.917 39.000 0.229 0.000 1.001 132 F HN 0.037 nan 8.300 nan 0.000 0.479 133 I N 0.669 121.257 120.570 0.030 0.000 2.361 133 I HA -0.273 3.903 4.170 0.011 0.000 0.251 133 I C 1.877 178.046 176.117 0.086 0.000 1.133 133 I CA 1.060 62.385 61.300 0.041 0.000 1.413 133 I CB -1.548 36.582 38.000 0.216 0.000 1.073 133 I HN 0.224 nan 8.210 nan 0.000 0.424 134 N N 0.937 119.702 118.700 0.109 0.000 2.142 134 N HA -0.162 4.584 4.740 0.011 0.000 0.186 134 N C 1.839 177.294 175.510 -0.092 0.000 1.023 134 N CA 0.991 54.081 53.050 0.067 0.000 0.852 134 N CB -0.280 38.291 38.487 0.140 0.000 0.998 134 N HN 0.478 nan 8.380 nan 0.000 0.424 135 Q N -0.545 119.214 119.800 -0.068 0.000 2.084 135 Q HA -0.184 4.162 4.340 0.011 0.000 0.202 135 Q C 1.752 177.528 176.000 -0.373 0.000 0.978 135 Q CA 1.289 57.059 55.803 -0.055 0.000 0.844 135 Q CB -0.258 28.591 28.738 0.184 0.000 0.898 135 Q HN 0.447 nan 8.270 nan 0.000 0.426 136 Y N 0.081 119.934 120.300 -0.745 0.000 2.114 136 Y HA -0.292 4.263 4.550 0.009 0.000 0.284 136 Y C 1.818 177.170 175.900 -0.914 0.000 1.143 136 Y CA 1.609 59.002 58.100 -1.178 0.000 1.135 136 Y CB -0.564 37.301 38.460 -0.991 0.000 0.980 136 Y HN 0.075 nan 8.280 nan 0.000 0.499 137 Y N -0.228 119.651 120.300 -0.701 0.000 2.274 137 Y HA -0.221 4.336 4.550 0.012 0.000 0.290 137 Y C 2.802 178.340 175.900 -0.602 0.000 1.145 137 Y CA 1.783 59.442 58.100 -0.735 0.000 1.203 137 Y CB -0.610 37.267 38.460 -0.971 0.000 0.984 137 Y HN 0.097 nan 8.280 nan 0.000 0.533 138 S N -0.692 114.764 115.700 -0.406 0.000 2.368 138 S HA -0.218 4.259 4.470 0.011 0.000 0.225 138 S C 2.285 176.693 174.600 -0.320 0.000 1.030 138 S CA 1.390 59.428 58.200 -0.269 0.000 0.999 138 S CB -0.615 62.487 63.200 -0.164 0.000 0.844 138 S HN 0.647 nan 8.310 nan 0.000 0.459 139 S N 2.397 117.805 115.700 -0.487 0.000 2.399 139 S HA -0.054 4.423 4.470 0.011 0.000 0.231 139 S C 1.581 175.910 174.600 -0.452 0.000 1.022 139 S CA 1.072 59.008 58.200 -0.439 0.000 0.983 139 S CB -0.782 62.025 63.200 -0.654 0.000 0.803 139 S HN 0.715 nan 8.310 nan 0.000 0.480 140 I N -2.971 117.214 120.570 -0.641 0.000 3.855 140 I HA 0.409 4.586 4.170 0.011 0.000 0.327 140 I C -0.315 175.618 176.117 -0.307 0.000 1.359 140 I CA -0.552 60.453 61.300 -0.491 0.000 1.142 140 I CB -0.151 37.452 38.000 -0.662 0.000 1.041 140 I HN -0.126 nan 8.210 nan 0.000 0.403 141 K N 2.067 122.313 120.400 -0.257 0.000 3.096 141 K HA -0.157 4.169 4.320 0.011 0.000 0.266 141 K C -0.043 176.494 176.600 -0.104 0.000 1.043 141 K CA 0.515 56.712 56.287 -0.150 0.000 0.758 141 K CB -1.570 30.864 32.500 -0.110 0.000 1.260 141 K HN 0.586 nan 8.250 nan 0.000 0.481 142 R N -0.612 119.829 120.500 -0.099 0.000 2.668 142 R HA 0.089 4.435 4.340 0.011 0.000 0.435 142 R C 0.061 176.403 176.300 0.070 0.000 1.059 142 R CA -0.280 55.831 56.100 0.019 0.000 1.073 142 R CB 0.899 31.257 30.300 0.097 0.000 1.401 142 R HN 0.157 nan 8.270 nan 0.000 0.590 143 S N -0.096 115.601 115.700 -0.006 0.000 2.498 143 S HA 0.322 4.799 4.470 0.011 0.000 0.281 143 S C 1.314 176.013 174.600 0.164 0.000 1.265 143 S CA 1.343 59.567 58.200 0.040 0.000 1.071 143 S CB 0.373 63.564 63.200 -0.015 0.000 0.894 143 S HN 0.739 nan 8.310 nan 0.000 0.491 144 G N 3.286 112.310 108.800 0.372 0.000 2.176 144 G HA2 -0.279 3.687 3.960 0.011 0.000 0.253 144 G HA3 -0.279 3.687 3.960 0.011 0.000 0.253 144 G C 0.305 175.235 174.900 0.050 0.000 0.979 144 G CA 0.392 45.563 45.100 0.119 0.000 0.641 144 G HN 1.549 nan 8.290 nan 0.000 0.530 145 S N -0.668 115.086 115.700 0.090 0.000 2.634 145 S HA 0.472 4.948 4.470 0.011 0.000 0.261 145 S C 1.347 175.940 174.600 -0.012 0.000 1.271 145 S CA 0.744 58.968 58.200 0.040 0.000 0.985 145 S CB 1.413 64.657 63.200 0.073 0.000 0.968 145 S HN 0.556 nan 8.310 nan 0.000 0.568 146 Q N 0.378 120.171 119.800 -0.012 0.000 2.079 146 Q HA -0.080 4.267 4.340 0.011 0.000 0.200 146 Q C 2.246 178.218 176.000 -0.048 0.000 0.974 146 Q CA 1.427 57.209 55.803 -0.034 0.000 0.840 146 Q CB -0.787 27.943 28.738 -0.013 0.000 0.898 146 Q HN 0.918 nan 8.270 nan 0.000 0.430 147 A N 0.365 123.183 122.820 -0.004 0.000 1.902 147 A HA -0.260 4.067 4.320 0.011 0.000 0.217 147 A C 1.913 179.356 177.584 -0.235 0.000 1.181 147 A CA 1.750 53.796 52.037 0.016 0.000 0.623 147 A CB -1.141 17.977 19.000 0.197 0.000 0.818 147 A HN 0.720 nan 8.150 nan 0.000 0.443 148 H N -0.594 118.098 119.070 -0.630 0.000 2.290 148 H HA -0.138 4.425 4.556 0.011 0.000 0.298 148 H C 1.890 176.861 175.328 -0.595 0.000 1.087 148 H CA 1.406 56.718 56.048 -1.227 0.000 1.291 148 H CB 0.092 29.425 29.762 -0.715 0.000 1.369 148 H HN 0.431 nan 8.280 nan 0.000 0.492 149 E N 0.560 120.534 120.200 -0.376 0.000 2.153 149 E HA -0.146 4.211 4.350 0.011 0.000 0.194 149 E C 2.067 178.547 176.600 -0.201 0.000 0.988 149 E CA 0.806 57.008 56.400 -0.330 0.000 0.811 149 E CB -0.089 29.471 29.700 -0.233 0.000 0.746 149 E HN 0.700 nan 8.360 nan 0.000 0.466 150 E N 0.433 120.543 120.200 -0.151 0.000 2.107 150 E HA -0.149 4.207 4.350 0.011 0.000 0.191 150 E C 2.178 178.743 176.600 -0.058 0.000 0.982 150 E CA 0.614 56.966 56.400 -0.079 0.000 0.809 150 E CB -0.000 29.677 29.700 -0.038 0.000 0.756 150 E HN -0.061 nan 8.360 nan 0.000 0.459 151 R N 1.267 121.721 120.500 -0.076 0.000 2.075 151 R HA -0.066 4.281 4.340 0.011 0.000 0.232 151 R C 2.158 178.451 176.300 -0.013 0.000 1.126 151 R CA 1.011 57.119 56.100 0.012 0.000 0.963 151 R CB -0.551 29.818 30.300 0.115 0.000 0.858 151 R HN 0.114 nan 8.270 nan 0.000 0.435 152 L N 0.375 121.549 121.223 -0.081 0.000 2.012 152 L HA -0.258 4.088 4.340 0.011 0.000 0.210 152 L C 2.583 179.405 176.870 -0.081 0.000 1.073 152 L CA 1.785 56.573 54.840 -0.086 0.000 0.748 152 L CB -0.500 41.456 42.059 -0.172 0.000 0.891 152 L HN 0.360 nan 8.230 nan 0.000 0.431 153 Q N -0.547 119.204 119.800 -0.082 0.000 2.079 153 Q HA -0.268 4.078 4.340 0.011 0.000 0.200 153 Q C 2.108 178.088 176.000 -0.033 0.000 0.974 153 Q CA 1.665 57.432 55.803 -0.059 0.000 0.840 153 Q CB -0.160 28.543 28.738 -0.058 0.000 0.898 153 Q HN 0.547 nan 8.270 nan 0.000 0.430 154 E N 0.569 120.760 120.200 -0.016 0.000 2.077 154 E HA -0.167 4.190 4.350 0.011 0.000 0.193 154 E C 1.980 178.591 176.600 0.017 0.000 0.989 154 E CA 1.100 57.509 56.400 0.015 0.000 0.800 154 E CB 0.163 29.888 29.700 0.041 0.000 0.746 154 E HN 0.103 nan 8.360 nan 0.000 0.452 155 V N 1.607 121.510 119.914 -0.018 0.000 2.358 155 V HA -0.221 3.905 4.120 0.011 0.000 0.246 155 V C 2.122 178.150 176.094 -0.110 0.000 1.047 155 V CA 2.099 64.338 62.300 -0.100 0.000 1.035 155 V CB -0.468 31.188 31.823 -0.278 0.000 0.658 155 V HN 0.308 nan 8.190 nan 0.000 0.452 156 E N 0.388 120.537 120.200 -0.084 0.000 2.106 156 E HA -0.180 4.177 4.350 0.011 0.000 0.192 156 E C 2.336 178.925 176.600 -0.019 0.000 0.984 156 E CA 1.276 57.641 56.400 -0.059 0.000 0.806 156 E CB -0.292 29.376 29.700 -0.053 0.000 0.750 156 E HN 0.608 nan 8.360 nan 0.000 0.458 157 A N 1.751 124.567 122.820 -0.006 0.000 1.858 157 A HA -0.262 4.064 4.320 0.011 0.000 0.216 157 A C 2.111 179.717 177.584 0.036 0.000 1.190 157 A CA 1.731 53.776 52.037 0.013 0.000 0.617 157 A CB -0.553 18.456 19.000 0.014 0.000 0.827 157 A HN 0.259 nan 8.150 nan 0.000 0.443 158 E N -0.305 119.931 120.200 0.060 0.000 2.058 158 E HA -0.161 4.195 4.350 0.011 0.000 0.194 158 E C 1.878 178.545 176.600 0.112 0.000 0.997 158 E CA 1.671 58.135 56.400 0.106 0.000 0.801 158 E CB -0.180 29.626 29.700 0.177 0.000 0.746 158 E HN 0.284 nan 8.360 nan 0.000 0.450 159 V N 1.199 121.170 119.914 0.096 0.000 2.407 159 V HA -0.292 3.835 4.120 0.011 0.000 0.248 159 V C 2.415 178.544 176.094 0.058 0.000 1.055 159 V CA 1.741 64.095 62.300 0.090 0.000 1.049 159 V CB -0.853 30.994 31.823 0.041 0.000 0.662 159 V HN 0.469 nan 8.190 nan 0.000 0.455 160 A N 0.838 123.680 122.820 0.037 0.000 1.865 160 A HA -0.245 4.082 4.320 0.011 0.000 0.217 160 A C 2.523 180.127 177.584 0.033 0.000 1.191 160 A CA 2.688 54.741 52.037 0.027 0.000 0.623 160 A CB -0.832 18.177 19.000 0.016 0.000 0.826 160 A HN 0.699 nan 8.150 nan 0.000 0.444 161 S N -1.607 114.117 115.700 0.040 0.000 2.496 161 S HA -0.033 4.443 4.470 0.011 0.000 0.224 161 S C 1.517 176.146 174.600 0.048 0.000 0.996 161 S CA 1.535 59.758 58.200 0.039 0.000 0.927 161 S CB -0.472 62.749 63.200 0.036 0.000 0.774 161 S HN 0.835 nan 8.310 nan 0.000 0.524 162 T N -4.380 110.214 114.554 0.066 0.000 2.975 162 T HA 0.562 4.919 4.350 0.011 0.000 0.261 162 T C 1.615 176.359 174.700 0.073 0.000 0.984 162 T CA 0.785 62.930 62.100 0.075 0.000 0.911 162 T CB 0.208 69.137 68.868 0.103 0.000 1.127 162 T HN 1.096 nan 8.240 nan 0.000 0.514 163 G N 0.466 109.309 108.800 0.072 0.000 2.268 163 G HA2 -0.222 3.745 3.960 0.011 0.000 0.240 163 G HA3 -0.222 3.745 3.960 0.011 0.000 0.240 163 G C 0.245 175.196 174.900 0.084 0.000 1.010 163 G CA 0.551 45.689 45.100 0.063 0.000 0.618 163 G HN 0.970 nan 8.290 nan 0.000 0.516 164 T N -1.045 113.577 114.554 0.113 0.000 2.669 164 T HA 0.761 5.117 4.350 0.011 0.000 0.283 164 T C -0.882 173.974 174.700 0.259 0.000 1.019 164 T CA 0.358 62.537 62.100 0.133 0.000 1.039 164 T CB 1.559 70.427 68.868 0.001 0.000 1.374 164 T HN 1.367 nan 8.240 nan 0.000 0.523 165 Y N -1.044 119.250 120.300 -0.010 0.000 2.744 165 Y HA 0.822 5.378 4.550 0.011 0.000 0.330 165 Y C -1.523 174.346 175.900 -0.053 0.000 1.263 165 Y CA -1.249 56.906 58.100 0.092 0.000 1.065 165 Y CB 0.903 39.414 38.460 0.085 0.000 1.306 165 Y HN 0.701 nan 8.280 nan 0.000 0.459 166 H N 0.508 119.588 119.070 0.017 0.000 2.690 166 H HA 0.636 5.198 4.556 0.010 0.000 0.368 166 H C -1.079 174.266 175.328 0.029 0.000 1.150 166 H CA -0.859 55.142 56.048 -0.079 0.000 1.174 166 H CB 1.994 31.762 29.762 0.010 0.000 1.684 166 H HN 0.704 nan 8.280 nan 0.000 0.538 167 L N 2.156 123.416 121.223 0.063 0.000 2.357 167 L HA 0.490 4.836 4.340 0.011 0.000 0.273 167 L C 0.573 177.508 176.870 0.109 0.000 1.080 167 L CA -0.729 54.187 54.840 0.127 0.000 0.803 167 L CB 0.871 42.976 42.059 0.075 0.000 1.174 167 L HN 0.424 nan 8.230 nan 0.000 0.443 168 R N 0.970 121.516 120.500 0.076 0.000 2.615 168 R HA 0.045 4.391 4.340 0.011 0.000 0.270 168 R C 1.063 177.359 176.300 -0.006 0.000 1.081 168 R CA -0.462 55.657 56.100 0.032 0.000 1.154 168 R CB 0.824 31.124 30.300 0.000 0.000 1.063 168 R HN 0.665 nan 8.270 nan 0.000 0.519 169 E N 1.215 121.413 120.200 -0.003 0.000 2.068 169 E HA -0.306 4.051 4.350 0.011 0.000 0.207 169 E C 1.607 178.194 176.600 -0.023 0.000 1.032 169 E CA 2.521 58.910 56.400 -0.018 0.000 0.839 169 E CB 0.016 29.711 29.700 -0.008 0.000 0.758 169 E HN 0.689 nan 8.360 nan 0.000 0.457 170 S N 0.004 115.692 115.700 -0.020 0.000 2.399 170 S HA -0.183 4.293 4.470 0.011 0.000 0.231 170 S C 1.753 176.345 174.600 -0.013 0.000 1.022 170 S CA 1.388 59.600 58.200 0.020 0.000 0.983 170 S CB -0.328 62.918 63.200 0.076 0.000 0.803 170 S HN 0.355 nan 8.310 nan 0.000 0.480 171 E N 0.796 120.860 120.200 -0.226 0.000 2.106 171 E HA -0.042 4.315 4.350 0.011 0.000 0.192 171 E C 2.026 178.740 176.600 0.190 0.000 0.984 171 E CA 1.036 57.323 56.400 -0.188 0.000 0.806 171 E CB -0.314 29.274 29.700 -0.188 0.000 0.750 171 E HN 0.460 nan 8.360 nan 0.000 0.458 172 L N 0.856 122.100 121.223 0.034 0.000 2.017 172 L HA -0.146 4.200 4.340 0.011 0.000 0.208 172 L C 2.180 179.023 176.870 -0.046 0.000 1.073 172 L CA 1.412 56.206 54.840 -0.077 0.000 0.745 172 L CB -0.409 41.550 42.059 -0.167 0.000 0.894 172 L HN -0.070 nan 8.230 nan 0.000 0.432 173 V N -0.263 119.660 119.914 0.014 0.000 2.287 173 V HA -0.326 3.801 4.120 0.011 0.000 0.248 173 V C 2.380 178.565 176.094 0.151 0.000 1.053 173 V CA 2.250 64.575 62.300 0.042 0.000 1.027 173 V CB -1.043 30.812 31.823 0.054 0.000 0.646 173 V HN 0.580 nan 8.190 nan 0.000 0.447 174 F N 2.047 122.083 119.950 0.143 0.000 2.134 174 F HA -0.038 4.495 4.527 0.010 0.000 0.299 174 F C 2.148 178.091 175.800 0.238 0.000 1.097 174 F CA 1.671 59.814 58.000 0.238 0.000 1.264 174 F CB -0.927 38.294 39.000 0.369 0.000 1.001 174 F HN 0.115 nan 8.300 nan 0.000 0.479 175 G N -0.142 108.742 108.800 0.140 0.000 2.421 175 G HA2 -0.216 3.751 3.960 0.011 0.000 0.216 175 G HA3 -0.216 3.751 3.960 0.011 0.000 0.216 175 G C 1.845 176.592 174.900 -0.256 0.000 1.171 175 G CA 0.917 45.956 45.100 -0.103 0.000 0.775 175 G HN 0.633 nan 8.290 nan 0.000 0.543 176 A N 0.853 123.554 122.820 -0.198 0.000 1.902 176 A HA -0.026 4.300 4.320 0.011 0.000 0.217 176 A C 2.314 179.877 177.584 -0.035 0.000 1.181 176 A CA 2.009 53.939 52.037 -0.179 0.000 0.623 176 A CB -0.356 18.573 19.000 -0.119 0.000 0.818 176 A HN 0.393 nan 8.150 nan 0.000 0.443 177 K N -0.799 119.626 120.400 0.041 0.000 2.097 177 K HA -0.130 4.197 4.320 0.011 0.000 0.206 177 K C 2.269 178.893 176.600 0.041 0.000 1.049 177 K CA 1.268 57.690 56.287 0.225 0.000 0.933 177 K CB -0.148 32.564 32.500 0.352 0.000 0.717 177 K HN 0.395 nan 8.250 nan 0.000 0.442 178 Q N 0.292 119.924 119.800 -0.279 0.000 2.119 178 Q HA -0.080 4.266 4.340 0.011 0.000 0.201 178 Q C 2.215 178.034 176.000 -0.301 0.000 0.972 178 Q CA 1.468 57.003 55.803 -0.447 0.000 0.847 178 Q CB -0.278 28.095 28.738 -0.608 0.000 0.903 178 Q HN 0.324 nan 8.270 nan 0.000 0.433 179 A N 0.292 122.933 122.820 -0.298 0.000 1.908 179 A HA -0.194 4.132 4.320 0.011 0.000 0.218 179 A C 1.818 179.372 177.584 -0.051 0.000 1.181 179 A CA 1.471 53.271 52.037 -0.395 0.000 0.627 179 A CB -0.958 17.459 19.000 -0.973 0.000 0.818 179 A HN 0.539 nan 8.150 nan 0.000 0.445 180 W N 0.877 122.152 121.300 -0.041 0.000 2.379 180 W HA -0.105 4.560 4.660 0.009 0.000 0.307 180 W C 2.350 178.826 176.519 -0.071 0.000 1.200 180 W CA 1.472 58.867 57.345 0.084 0.000 1.297 180 W CB -0.741 28.764 29.460 0.075 0.000 1.140 180 W HN 0.373 nan 8.180 nan 0.000 0.507 181 R N 0.375 120.792 120.500 -0.138 0.000 2.117 181 R HA -0.202 4.144 4.340 0.011 0.000 0.243 181 R C 1.602 177.741 176.300 -0.268 0.000 1.143 181 R CA 1.906 57.713 56.100 -0.489 0.000 0.968 181 R CB -0.555 29.136 30.300 -1.015 0.000 0.863 181 R HN 0.095 nan 8.270 nan 0.000 0.444 182 N N 0.317 118.908 118.700 -0.181 0.000 2.463 182 N HA 0.015 4.761 4.740 0.011 0.000 0.181 182 N C -0.272 175.191 175.510 -0.077 0.000 1.078 182 N CA 0.705 53.677 53.050 -0.130 0.000 0.902 182 N CB 0.271 38.678 38.487 -0.133 0.000 0.970 182 N HN 0.180 nan 8.380 nan 0.000 0.451 183 A N 2.195 125.015 122.820 0.000 0.000 2.500 183 A HA 0.173 4.499 4.320 0.011 0.000 0.285 183 A C -1.236 176.319 177.584 -0.048 0.000 1.183 183 A CA -0.845 51.191 52.037 -0.002 0.000 0.851 183 A CB 0.159 19.207 19.000 0.081 0.000 1.091 183 A HN 0.038 nan 8.150 nan 0.000 0.521 184 P HA -0.123 nan 4.420 nan 0.000 0.221 184 P C 1.110 178.343 177.300 -0.112 0.000 1.145 184 P CA 1.155 64.187 63.100 -0.114 0.000 0.795 184 P CB 0.162 31.760 31.700 -0.170 0.000 0.775 185 R N -2.277 118.119 120.500 -0.174 0.000 2.334 185 R HA 0.152 4.499 4.340 0.011 0.000 0.216 185 R C 0.257 176.541 176.300 -0.027 0.000 0.905 185 R CA -0.135 55.874 56.100 -0.150 0.000 1.064 185 R CB -0.297 29.688 30.300 -0.525 0.000 1.046 185 R HN 0.170 nan 8.270 nan 0.000 0.508 186 C N 0.729 119.997 119.300 -0.053 0.000 2.303 186 C HA 0.216 4.683 4.460 0.011 0.000 0.341 186 C C 1.831 176.745 174.990 -0.126 0.000 1.244 186 C CA -0.621 58.390 59.018 -0.013 0.000 1.765 186 C CB 0.542 28.341 27.740 0.097 0.000 2.379 186 C HN 0.270 nan 8.230 nan 0.000 0.530 187 V N 6.106 125.911 119.914 -0.182 0.000 3.541 187 V HA 0.230 4.357 4.120 0.011 0.000 0.267 187 V C 1.730 177.820 176.094 -0.006 0.000 1.213 187 V CA 1.899 63.978 62.300 -0.368 0.000 1.149 187 V CB -0.107 31.536 31.823 -0.300 0.000 0.822 187 V HN 1.071 nan 8.190 nan 0.000 0.462 188 G N -0.538 108.301 108.800 0.064 0.000 3.371 188 G HA2 0.049 4.016 3.960 0.011 0.000 0.248 188 G HA3 0.049 4.016 3.960 0.011 0.000 0.248 188 G C 1.231 176.180 174.900 0.082 0.000 1.161 188 G CA -0.325 44.841 45.100 0.111 0.000 0.796 188 G HN 0.439 nan 8.290 nan 0.000 0.539 189 R N -0.227 120.235 120.500 -0.063 0.000 2.285 189 R HA 0.118 4.465 4.340 0.011 0.000 0.213 189 R C 2.007 177.926 176.300 -0.633 0.000 1.068 189 R CA 0.185 55.964 56.100 -0.536 0.000 1.004 189 R CB -0.152 29.756 30.300 -0.654 0.000 0.873 189 R HN 0.439 nan 8.270 nan 0.000 0.467 190 I N 1.033 121.423 120.570 -0.299 0.000 2.567 190 I HA -0.251 3.925 4.170 0.011 0.000 0.257 190 I C 1.257 177.305 176.117 -0.115 0.000 1.184 190 I CA 1.267 62.551 61.300 -0.027 0.000 1.451 190 I CB 0.162 38.222 38.000 0.100 0.000 1.089 190 I HN 0.205 nan 8.210 nan 0.000 0.441 191 Q N 0.452 120.112 119.800 -0.233 0.000 2.403 191 Q HA -0.111 4.235 4.340 0.011 0.000 0.203 191 Q C 1.646 177.219 176.000 -0.712 0.000 0.932 191 Q CA 0.426 56.071 55.803 -0.264 0.000 0.945 191 Q CB -0.281 28.467 28.738 0.016 0.000 1.045 191 Q HN 0.784 nan 8.270 nan 0.000 0.511 192 W N 0.481 121.073 121.300 -1.181 0.000 2.308 192 W HA -0.172 4.496 4.660 0.014 0.000 0.301 192 W C 1.232 177.446 176.519 -0.509 0.000 1.220 192 W CA 1.276 57.781 57.345 -1.400 0.000 1.240 192 W CB -1.338 27.512 29.460 -1.017 0.000 1.142 192 W HN 0.098 nan 8.180 nan 0.000 0.521 193 G N 1.254 109.277 108.800 -1.295 0.000 2.534 193 G HA2 -0.186 3.780 3.960 0.011 0.000 0.217 193 G HA3 -0.186 3.780 3.960 0.011 0.000 0.217 193 G C 1.530 176.187 174.900 -0.406 0.000 1.128 193 G CA 0.303 44.752 45.100 -1.085 0.000 0.784 193 G HN 0.061 nan 8.290 nan 0.000 0.542 194 K N -0.032 120.235 120.400 -0.223 0.000 2.410 194 K HA 0.221 4.548 4.320 0.011 0.000 0.200 194 K C 0.330 177.000 176.600 0.117 0.000 1.023 194 K CA -0.645 55.628 56.287 -0.024 0.000 1.149 194 K CB 0.112 32.632 32.500 0.032 0.000 0.859 194 K HN 0.287 nan 8.250 nan 0.000 0.514 195 L N 2.214 123.563 121.223 0.210 0.000 2.499 195 L HA -0.030 4.317 4.340 0.011 0.000 0.273 195 L C 0.063 176.953 176.870 0.033 0.000 1.195 195 L CA 0.405 55.394 54.840 0.248 0.000 0.882 195 L CB 0.479 42.773 42.059 0.391 0.000 1.133 195 L HN -0.002 nan 8.230 nan 0.000 0.483 196 Q N 3.992 123.754 119.800 -0.063 0.000 2.349 196 Q HA 0.360 4.706 4.340 0.011 0.000 0.254 196 Q C -1.353 174.326 176.000 -0.535 0.000 0.980 196 Q CA -0.208 55.396 55.803 -0.332 0.000 0.924 196 Q CB 0.971 29.476 28.738 -0.389 0.000 1.209 196 Q HN 0.514 nan 8.270 nan 0.000 0.445 197 V N 6.412 126.037 119.914 -0.481 0.000 2.334 197 V HA 0.316 4.443 4.120 0.011 0.000 0.267 197 V C -0.497 175.273 176.094 -0.540 0.000 1.040 197 V CA -0.425 61.635 62.300 -0.401 0.000 0.866 197 V CB -0.214 31.479 31.823 -0.217 0.000 1.019 197 V HN 0.616 nan 8.190 nan 0.000 0.468 198 F N 2.774 122.588 119.950 -0.227 0.000 2.411 198 F HA 0.330 4.860 4.527 0.006 0.000 0.355 198 F C 0.690 176.304 175.800 -0.309 0.000 1.117 198 F CA -0.860 56.987 58.000 -0.255 0.000 1.139 198 F CB 0.769 39.612 39.000 -0.262 0.000 1.120 198 F HN 0.397 nan 8.300 nan 0.000 0.493 199 D N 3.240 123.585 120.400 -0.091 0.000 2.352 199 D HA 0.367 5.014 4.640 0.011 0.000 0.245 199 D C 0.078 176.184 176.300 -0.324 0.000 1.224 199 D CA 0.166 54.048 54.000 -0.195 0.000 0.879 199 D CB 1.160 41.892 40.800 -0.113 0.000 1.057 199 D HN 0.632 nan 8.370 nan 0.000 0.491 200 A N 4.595 127.059 122.820 -0.593 0.000 2.637 200 A HA 0.148 4.474 4.320 0.011 0.000 0.293 200 A C 1.541 178.804 177.584 -0.535 0.000 1.216 200 A CA -0.382 51.038 52.037 -1.029 0.000 0.956 200 A CB 0.072 17.931 19.000 -1.901 0.000 1.174 200 A HN 0.526 nan 8.150 nan 0.000 0.525 201 R N 0.615 120.946 120.500 -0.281 0.000 2.328 201 R HA -0.087 4.260 4.340 0.011 0.000 0.207 201 R C 0.649 176.918 176.300 -0.052 0.000 1.056 201 R CA 1.235 57.259 56.100 -0.127 0.000 1.016 201 R CB 0.068 30.354 30.300 -0.023 0.000 0.872 201 R HN 0.688 nan 8.270 nan 0.000 0.471 202 D N -0.855 119.532 120.400 -0.021 0.000 2.360 202 D HA -0.060 4.587 4.640 0.011 0.000 0.210 202 D C 0.460 176.848 176.300 0.146 0.000 1.047 202 D CA -0.296 53.750 54.000 0.077 0.000 0.854 202 D CB -0.582 40.283 40.800 0.108 0.000 0.936 202 D HN -0.016 nan 8.370 nan 0.000 0.514 203 C N 2.045 121.428 119.300 0.138 0.000 2.596 203 C HA 0.302 4.769 4.460 0.011 0.000 0.414 203 C C 1.661 176.843 174.990 0.320 0.000 1.396 203 C CA 0.723 59.922 59.018 0.303 0.000 1.698 203 C CB -0.678 27.281 27.740 0.364 0.000 2.572 203 C HN 0.459 nan 8.230 nan 0.000 0.604 204 S N 2.613 118.534 115.700 0.369 0.000 2.780 204 S HA 0.324 4.801 4.470 0.011 0.000 0.248 204 S C -0.020 174.756 174.600 0.293 0.000 1.036 204 S CA 0.252 58.681 58.200 0.382 0.000 1.061 204 S CB -0.222 63.120 63.200 0.236 0.000 1.037 204 S HN 1.337 nan 8.310 nan 0.000 0.584 205 S N -0.411 115.465 115.700 0.294 0.000 2.596 205 S HA 0.810 5.287 4.470 0.011 0.000 0.270 205 S C 0.845 175.538 174.600 0.154 0.000 1.155 205 S CA -0.303 57.997 58.200 0.166 0.000 0.827 205 S CB 0.926 64.204 63.200 0.129 0.000 1.130 205 S HN 0.501 nan 8.310 nan 0.000 0.467 206 A N 0.829 123.708 122.820 0.098 0.000 1.902 206 A HA -0.094 4.233 4.320 0.011 0.000 0.217 206 A C 2.142 179.715 177.584 -0.018 0.000 1.181 206 A CA 2.282 54.371 52.037 0.087 0.000 0.623 206 A CB -1.313 17.808 19.000 0.201 0.000 0.818 206 A HN 0.941 nan 8.150 nan 0.000 0.443 207 Q N 0.066 119.934 119.800 0.115 0.000 2.084 207 Q HA -0.201 4.146 4.340 0.011 0.000 0.202 207 Q C 1.935 177.929 176.000 -0.009 0.000 0.978 207 Q CA 2.319 58.143 55.803 0.035 0.000 0.844 207 Q CB -0.352 28.503 28.738 0.196 0.000 0.898 207 Q HN 0.754 nan 8.270 nan 0.000 0.426 208 E N -0.789 119.455 120.200 0.073 0.000 2.106 208 E HA -0.168 4.188 4.350 0.011 0.000 0.192 208 E C 1.899 178.613 176.600 0.190 0.000 0.984 208 E CA 1.112 57.572 56.400 0.101 0.000 0.806 208 E CB -0.090 29.715 29.700 0.175 0.000 0.750 208 E HN 0.475 nan 8.360 nan 0.000 0.458 209 M N -0.168 119.530 119.600 0.163 0.000 2.108 209 M HA -0.154 4.332 4.480 0.011 0.000 0.261 209 M C 2.130 178.481 176.300 0.086 0.000 1.066 209 M CA 1.431 56.796 55.300 0.108 0.000 1.107 209 M CB -0.355 32.075 32.600 -0.283 0.000 1.356 209 M HN 0.212 nan 8.290 nan 0.000 0.406 210 F N 0.931 120.685 119.950 -0.326 0.000 2.134 210 F HA -0.235 4.300 4.527 0.013 0.000 0.299 210 F C 2.278 177.963 175.800 -0.191 0.000 1.097 210 F CA 1.795 59.532 58.000 -0.440 0.000 1.264 210 F CB -0.196 38.163 39.000 -1.069 0.000 1.001 210 F HN 0.034 nan 8.300 nan 0.000 0.479 211 T N -0.407 114.011 114.554 -0.225 0.000 2.708 211 T HA -0.248 4.109 4.350 0.011 0.000 0.266 211 T C 1.616 176.162 174.700 -0.257 0.000 1.037 211 T CA 1.914 63.833 62.100 -0.301 0.000 1.146 211 T CB -0.837 67.891 68.868 -0.234 0.000 0.865 211 T HN 0.373 nan 8.240 nan 0.000 0.435 212 Y N 0.817 121.079 120.300 -0.063 0.000 2.165 212 Y HA -0.098 4.458 4.550 0.009 0.000 0.286 212 Y C 2.315 178.185 175.900 -0.049 0.000 1.155 212 Y CA 0.857 58.936 58.100 -0.034 0.000 1.164 212 Y CB -0.331 38.215 38.460 0.143 0.000 0.978 212 Y HN 0.161 nan 8.280 nan 0.000 0.513 213 I N -1.529 119.138 120.570 0.162 0.000 2.252 213 I HA -0.345 3.831 4.170 0.011 0.000 0.245 213 I C 2.287 178.338 176.117 -0.111 0.000 1.102 213 I CA 0.855 62.181 61.300 0.043 0.000 1.385 213 I CB -0.435 37.575 38.000 0.016 0.000 1.064 213 I HN 0.315 nan 8.210 nan 0.000 0.414 214 C N 0.619 119.729 119.300 -0.317 0.000 2.425 214 C HA -0.120 4.346 4.460 0.011 0.000 0.277 214 C C 2.613 177.499 174.990 -0.174 0.000 1.280 214 C CA 0.772 59.590 59.018 -0.332 0.000 1.744 214 C CB -1.390 26.016 27.740 -0.558 0.000 1.989 214 C HN 0.540 nan 8.230 nan 0.000 0.491 215 N N -0.067 118.530 118.700 -0.172 0.000 2.142 215 N HA -0.123 4.624 4.740 0.011 0.000 0.186 215 N C 1.451 176.883 175.510 -0.129 0.000 1.023 215 N CA 1.370 54.318 53.050 -0.171 0.000 0.852 215 N CB -0.775 37.561 38.487 -0.253 0.000 0.998 215 N HN 0.748 nan 8.380 nan 0.000 0.424 216 H N 0.649 119.591 119.070 -0.212 0.000 2.290 216 H HA 0.010 4.574 4.556 0.013 0.000 0.298 216 H C 2.140 177.479 175.328 0.018 0.000 1.087 216 H CA 1.762 57.738 56.048 -0.119 0.000 1.291 216 H CB -0.109 29.629 29.762 -0.040 0.000 1.369 216 H HN 0.089 nan 8.280 nan 0.000 0.492 217 I N 0.683 121.389 120.570 0.228 0.000 2.208 217 I HA -0.294 3.882 4.170 0.011 0.000 0.245 217 I C 2.416 178.597 176.117 0.108 0.000 1.097 217 I CA 1.523 62.913 61.300 0.151 0.000 1.363 217 I CB -0.265 37.746 38.000 0.018 0.000 1.051 217 I HN 0.353 nan 8.210 nan 0.000 0.413 218 K N -0.151 120.281 120.400 0.053 0.000 2.025 218 K HA -0.226 4.101 4.320 0.011 0.000 0.207 218 K C 2.238 178.878 176.600 0.068 0.000 1.049 218 K CA 1.696 58.005 56.287 0.036 0.000 0.933 218 K CB -0.414 32.085 32.500 -0.001 0.000 0.714 218 K HN 0.266 nan 8.250 nan 0.000 0.438 219 Y N 1.481 121.767 120.300 -0.022 0.000 2.163 219 Y HA -0.224 4.330 4.550 0.005 0.000 0.288 219 Y C 2.256 178.201 175.900 0.075 0.000 1.136 219 Y CA 1.508 59.621 58.100 0.021 0.000 1.147 219 Y CB -0.281 38.181 38.460 0.004 0.000 0.987 219 Y HN 0.046 nan 8.280 nan 0.000 0.509 220 A N -0.733 122.223 122.820 0.227 0.000 1.902 220 A HA -0.165 4.161 4.320 0.011 0.000 0.217 220 A C 2.201 179.849 177.584 0.107 0.000 1.181 220 A CA 2.264 54.413 52.037 0.187 0.000 0.623 220 A CB -1.292 17.884 19.000 0.293 0.000 0.818 220 A HN 0.507 nan 8.150 nan 0.000 0.443 221 T N -0.244 114.370 114.554 0.099 0.000 2.777 221 T HA -0.094 4.262 4.350 0.011 0.000 0.266 221 T C 1.080 175.791 174.700 0.018 0.000 1.040 221 T CA 1.171 63.318 62.100 0.078 0.000 1.141 221 T CB -0.415 68.496 68.868 0.072 0.000 0.868 221 T HN 0.631 nan 8.240 nan 0.000 0.444 222 N N 1.231 119.911 118.700 -0.033 0.000 2.707 222 N HA -0.251 4.496 4.740 0.011 0.000 0.253 222 N C -0.300 175.185 175.510 -0.041 0.000 0.998 222 N CA 0.499 53.503 53.050 -0.077 0.000 0.751 222 N CB -1.367 37.032 38.487 -0.147 0.000 0.920 222 N HN 0.492 nan 8.380 nan 0.000 0.539 223 R N -2.005 118.483 120.500 -0.019 0.000 3.516 223 R HA -0.220 4.127 4.340 0.011 0.000 0.271 223 R C 1.346 177.636 176.300 -0.017 0.000 1.098 223 R CA 1.236 57.327 56.100 -0.016 0.000 0.732 223 R CB -1.850 28.436 30.300 -0.023 0.000 1.152 223 R HN 0.942 nan 8.270 nan 0.000 0.455 224 G N -0.503 108.297 108.800 0.000 0.000 2.284 224 G HA2 -0.337 3.629 3.960 0.011 0.000 0.216 224 G HA3 -0.337 3.629 3.960 0.011 0.000 0.216 224 G C -0.011 174.888 174.900 -0.003 0.000 1.009 224 G CA 0.036 45.138 45.100 0.004 0.000 0.625 224 G HN 0.406 nan 8.290 nan 0.000 0.501 225 N N 1.547 120.230 118.700 -0.028 0.000 3.034 225 N HA 0.466 5.213 4.740 0.011 0.000 0.265 225 N C 0.359 175.850 175.510 -0.031 0.000 1.166 225 N CA -0.437 52.579 53.050 -0.056 0.000 1.081 225 N CB -0.308 38.139 38.487 -0.066 0.000 1.378 225 N HN 0.243 nan 8.380 nan 0.000 0.520 226 L N 2.040 123.277 121.223 0.023 0.000 2.559 226 L HA 0.069 4.416 4.340 0.011 0.000 0.282 226 L C 0.836 177.848 176.870 0.238 0.000 1.232 226 L CA 1.011 55.945 54.840 0.157 0.000 0.885 226 L CB 0.179 42.429 42.059 0.319 0.000 1.131 226 L HN 0.350 nan 8.230 nan 0.000 0.498 227 R N 1.361 121.994 120.500 0.222 0.000 2.513 227 R HA 0.403 4.750 4.340 0.011 0.000 0.301 227 R C -0.415 176.054 176.300 0.282 0.000 0.968 227 R CA -0.636 55.612 56.100 0.246 0.000 0.872 227 R CB 1.670 31.982 30.300 0.019 0.000 1.177 227 R HN 0.742 nan 8.270 nan 0.000 0.444 228 S N 1.700 117.569 115.700 0.282 0.000 2.549 228 S HA 0.514 4.991 4.470 0.011 0.000 0.286 228 S C 0.039 174.699 174.600 0.099 0.000 1.314 228 S CA -0.404 57.851 58.200 0.092 0.000 1.062 228 S CB 1.265 64.462 63.200 -0.005 0.000 0.865 228 S HN 0.716 nan 8.310 nan 0.000 0.498 229 A N 2.933 125.770 122.820 0.028 0.000 2.610 229 A HA 0.824 5.151 4.320 0.011 0.000 0.291 229 A C -1.122 176.483 177.584 0.035 0.000 1.086 229 A CA -0.868 51.140 52.037 -0.048 0.000 0.677 229 A CB 1.301 20.246 19.000 -0.092 0.000 1.278 229 A HN 1.253 nan 8.150 nan 0.000 0.414 230 I N 0.363 120.957 120.570 0.040 0.000 2.692 230 I HA 0.592 4.768 4.170 0.011 0.000 0.293 230 I C -1.238 174.982 176.117 0.171 0.000 1.200 230 I CA -0.103 61.334 61.300 0.228 0.000 1.036 230 I CB 2.388 40.481 38.000 0.155 0.000 1.258 230 I HN 0.597 nan 8.210 nan 0.000 0.421 231 T N 6.436 121.127 114.554 0.228 0.000 2.772 231 T HA 0.431 4.788 4.350 0.011 0.000 0.288 231 T C -0.652 173.848 174.700 -0.333 0.000 0.994 231 T CA -0.348 61.725 62.100 -0.046 0.000 0.951 231 T CB 1.389 70.224 68.868 -0.055 0.000 0.933 231 T HN 0.261 nan 8.240 nan 0.000 0.447 232 V N 5.216 124.872 119.914 -0.429 0.000 2.350 232 V HA 0.453 4.579 4.120 0.011 0.000 0.276 232 V C -0.294 175.478 176.094 -0.537 0.000 1.028 232 V CA -0.787 61.265 62.300 -0.413 0.000 0.860 232 V CB -0.116 31.423 31.823 -0.474 0.000 0.990 232 V HN 0.701 nan 8.190 nan 0.000 0.453 233 F N 5.303 125.159 119.950 -0.157 0.000 2.368 233 F HA 0.490 5.024 4.527 0.013 0.000 0.315 233 F C -1.781 173.874 175.800 -0.242 0.000 1.145 233 F CA -2.466 55.343 58.000 -0.318 0.000 1.095 233 F CB 0.231 39.042 39.000 -0.315 0.000 1.286 233 F HN 0.303 nan 8.300 nan 0.000 0.530 234 P HA -0.052 nan 4.420 nan 0.000 0.263 234 P C -0.909 176.376 177.300 -0.025 0.000 1.175 234 P CA 0.030 63.017 63.100 -0.189 0.000 0.761 234 P CB 0.169 31.655 31.700 -0.357 0.000 0.794 235 Q N 2.907 122.638 119.800 -0.115 0.000 2.535 235 Q HA 0.114 4.461 4.340 0.011 0.000 0.228 235 Q C 0.073 175.941 176.000 -0.220 0.000 1.062 235 Q CA -0.535 54.965 55.803 -0.504 0.000 0.967 235 Q CB 0.488 28.622 28.738 -1.007 0.000 1.273 235 Q HN 0.260 nan 8.270 nan 0.000 0.554 236 R N 0.046 120.390 120.500 -0.259 0.000 2.522 236 R HA 0.256 4.603 4.340 0.011 0.000 0.284 236 R C -1.091 175.144 176.300 -0.109 0.000 1.032 236 R CA 0.683 56.715 56.100 -0.113 0.000 1.049 236 R CB 0.272 30.493 30.300 -0.131 0.000 0.956 236 R HN 0.649 nan 8.270 nan 0.000 0.422 237 A N 6.610 129.415 122.820 -0.024 0.000 2.337 237 A HA 0.442 4.768 4.320 0.011 0.000 0.329 237 A C -1.566 176.015 177.584 -0.004 0.000 1.146 237 A CA -1.749 50.282 52.037 -0.009 0.000 0.800 237 A CB 0.971 19.998 19.000 0.046 0.000 1.220 237 A HN 0.768 nan 8.150 nan 0.000 0.472 238 P HA -0.310 nan 4.420 nan 0.000 0.223 238 P C 1.258 178.561 177.300 0.006 0.000 1.073 238 P CA 2.955 66.058 63.100 0.004 0.000 1.008 238 P CB 0.000 31.711 31.700 0.018 0.000 0.760 239 G N -1.942 106.866 108.800 0.013 0.000 2.768 239 G HA2 0.022 3.989 3.960 0.011 0.000 0.201 239 G HA3 0.022 3.989 3.960 0.011 0.000 0.201 239 G C 0.837 175.744 174.900 0.011 0.000 1.089 239 G CA -0.274 44.832 45.100 0.011 0.000 0.787 239 G HN 0.230 nan 8.290 nan 0.000 0.547 240 R N 0.954 121.464 120.500 0.017 0.000 2.740 240 R HA 0.167 4.514 4.340 0.011 0.000 0.263 240 R C 0.819 177.123 176.300 0.006 0.000 0.997 240 R CA 0.558 56.667 56.100 0.015 0.000 1.108 240 R CB -0.006 30.313 30.300 0.032 0.000 0.969 240 R HN 0.168 nan 8.270 nan 0.000 0.431 241 G N 1.845 110.637 108.800 -0.013 0.000 2.572 241 G HA2 0.063 4.030 3.960 0.011 0.000 0.261 241 G HA3 0.063 4.030 3.960 0.011 0.000 0.261 241 G C -0.734 174.155 174.900 -0.019 0.000 1.197 241 G CA -0.601 44.489 45.100 -0.018 0.000 0.870 241 G HN 0.638 nan 8.290 nan 0.000 0.548 242 D N -0.495 119.911 120.400 0.010 0.000 2.313 242 D HA 0.284 4.931 4.640 0.011 0.000 0.247 242 D C -0.220 176.112 176.300 0.052 0.000 1.094 242 D CA 0.183 54.224 54.000 0.069 0.000 0.925 242 D CB 0.961 41.805 40.800 0.074 0.000 1.188 242 D HN 0.071 nan 8.370 nan 0.000 0.430 243 F N 1.276 121.250 119.950 0.040 0.000 2.412 243 F HA 0.326 4.861 4.527 0.012 0.000 0.348 243 F C 1.047 176.870 175.800 0.038 0.000 1.102 243 F CA 0.056 58.067 58.000 0.018 0.000 1.196 243 F CB 0.703 39.709 39.000 0.010 0.000 1.144 243 F HN -0.180 nan 8.300 nan 0.000 0.541 244 R N 3.502 124.116 120.500 0.191 0.000 2.651 244 R HA 0.516 4.863 4.340 0.011 0.000 0.278 244 R C -1.329 175.106 176.300 0.224 0.000 1.010 244 R CA -0.848 55.377 56.100 0.208 0.000 0.896 244 R CB 2.223 32.672 30.300 0.249 0.000 1.211 244 R HN 0.621 nan 8.270 nan 0.000 0.456 245 I N 1.855 122.544 120.570 0.199 0.000 2.339 245 I HA 0.184 4.361 4.170 0.011 0.000 0.290 245 I C 0.491 176.801 176.117 0.322 0.000 0.994 245 I CA -0.436 60.980 61.300 0.193 0.000 1.191 245 I CB 1.368 39.424 38.000 0.094 0.000 1.343 245 I HN 0.527 nan 8.210 nan 0.000 0.458 246 W N 3.450 124.785 121.300 0.058 0.000 2.418 246 W HA -0.046 4.620 4.660 0.010 0.000 0.292 246 W C 0.979 177.610 176.519 0.186 0.000 1.213 246 W CA 0.087 57.533 57.345 0.168 0.000 1.283 246 W CB -0.753 28.802 29.460 0.157 0.000 1.119 246 W HN 0.405 nan 8.180 nan 0.000 0.542 247 N N 0.171 119.040 118.700 0.281 0.000 2.395 247 N HA -0.021 4.726 4.740 0.011 0.000 0.246 247 N C 1.331 176.903 175.510 0.103 0.000 1.246 247 N CA 0.961 54.095 53.050 0.140 0.000 0.879 247 N CB 0.619 39.124 38.487 0.030 0.000 1.098 247 N HN -0.076 nan 8.380 nan 0.000 0.444 248 S N 0.663 116.415 115.700 0.086 0.000 2.436 248 S HA -0.033 4.443 4.470 0.011 0.000 0.228 248 S C 0.336 174.931 174.600 -0.009 0.000 1.014 248 S CA 0.652 58.889 58.200 0.061 0.000 0.950 248 S CB 0.082 63.339 63.200 0.095 0.000 0.784 248 S HN 0.654 nan 8.310 nan 0.000 0.504 249 Q N -0.755 119.022 119.800 -0.039 0.000 2.456 249 Q HA 0.506 4.853 4.340 0.011 0.000 0.283 249 Q C 0.207 176.113 176.000 -0.156 0.000 1.084 249 Q CA -0.570 55.166 55.803 -0.112 0.000 0.801 249 Q CB 1.960 30.656 28.738 -0.069 0.000 1.434 249 Q HN 0.106 nan 8.270 nan 0.000 0.419 250 L N 0.126 121.230 121.223 -0.199 0.000 2.141 250 L HA 0.015 4.362 4.340 0.011 0.000 0.209 250 L C 0.352 177.065 176.870 -0.261 0.000 1.094 250 L CA 0.891 55.615 54.840 -0.193 0.000 0.763 250 L CB 0.148 42.084 42.059 -0.204 0.000 0.908 250 L HN 0.272 nan 8.230 nan 0.000 0.437 251 V N 0.641 120.308 119.914 -0.411 0.000 2.407 251 V HA 0.465 4.591 4.120 0.011 0.000 0.291 251 V C -0.194 175.279 176.094 -1.035 0.000 1.018 251 V CA -0.617 61.257 62.300 -0.711 0.000 0.842 251 V CB 1.759 33.061 31.823 -0.868 0.000 0.996 251 V HN 0.202 nan 8.190 nan 0.000 0.426 252 R N 2.539 122.587 120.500 -0.753 0.000 2.710 252 R HA 0.525 4.871 4.340 0.011 0.000 0.270 252 R C -1.869 174.185 176.300 -0.411 0.000 1.021 252 R CA -0.886 54.891 56.100 -0.538 0.000 0.889 252 R CB 2.663 32.855 30.300 -0.179 0.000 1.243 252 R HN 0.559 nan 8.270 nan 0.000 0.464 253 Y N 0.363 120.647 120.300 -0.027 0.000 2.310 253 Y HA 0.429 4.985 4.550 0.011 0.000 0.326 253 Y C 0.838 176.702 175.900 -0.061 0.000 1.151 253 Y CA -0.545 57.555 58.100 -0.001 0.000 1.195 253 Y CB 1.225 39.759 38.460 0.123 0.000 1.210 253 Y HN 0.666 nan 8.280 nan 0.000 0.483 254 A N 1.485 124.341 122.820 0.060 0.000 2.483 254 A HA 0.505 4.832 4.320 0.011 0.000 0.238 254 A C 0.606 177.947 177.584 -0.404 0.000 1.070 254 A CA 0.361 52.262 52.037 -0.227 0.000 0.770 254 A CB -0.342 18.468 19.000 -0.318 0.000 1.008 254 A HN 0.953 nan 8.150 nan 0.000 0.497 255 G N 0.730 109.275 108.800 -0.425 0.000 2.728 255 G HA2 0.537 4.504 3.960 0.011 0.000 0.296 255 G HA3 0.537 4.504 3.960 0.011 0.000 0.296 255 G C -1.004 173.719 174.900 -0.296 0.000 1.401 255 G CA -0.277 44.631 45.100 -0.320 0.000 1.007 255 G HN 0.577 nan 8.290 nan 0.000 0.527 256 Y N 1.914 122.228 120.300 0.023 0.000 2.385 256 Y HA 0.412 4.968 4.550 0.011 0.000 0.341 256 Y C 0.884 176.782 175.900 -0.003 0.000 0.965 256 Y CA -1.218 56.894 58.100 0.020 0.000 1.180 256 Y CB 1.338 39.806 38.460 0.013 0.000 1.139 256 Y HN 0.466 nan 8.280 nan 0.000 0.502 257 R N 3.350 123.935 120.500 0.142 0.000 2.449 257 R HA 0.068 4.414 4.340 0.011 0.000 0.296 257 R C -0.404 175.937 176.300 0.068 0.000 1.047 257 R CA 0.068 56.214 56.100 0.075 0.000 1.018 257 R CB 0.229 30.561 30.300 0.054 0.000 0.962 257 R HN 0.551 nan 8.270 nan 0.000 0.428 258 Q N 2.962 122.789 119.800 0.045 0.000 2.185 258 Q HA 0.093 4.439 4.340 0.011 0.000 0.225 258 Q C 0.862 176.870 176.000 0.014 0.000 0.983 258 Q CA -0.369 55.450 55.803 0.027 0.000 0.950 258 Q CB 0.758 29.508 28.738 0.020 0.000 1.176 258 Q HN 0.746 nan 8.270 nan 0.000 0.510 259 Q N 0.461 120.263 119.800 0.004 0.000 2.084 259 Q HA -0.187 4.160 4.340 0.011 0.000 0.202 259 Q C 0.719 176.720 176.000 0.002 0.000 0.978 259 Q CA 1.792 57.595 55.803 0.000 0.000 0.844 259 Q CB -0.261 28.473 28.738 -0.006 0.000 0.898 259 Q HN 0.639 nan 8.270 nan 0.000 0.426 260 D N -0.191 120.210 120.400 0.002 0.000 2.371 260 D HA 0.048 4.695 4.640 0.011 0.000 0.234 260 D C 1.139 177.443 176.300 0.006 0.000 1.049 260 D CA 0.852 54.854 54.000 0.003 0.000 0.907 260 D CB -0.019 40.782 40.800 0.001 0.000 0.891 260 D HN 0.453 nan 8.370 nan 0.000 0.531 261 G N -0.196 108.609 108.800 0.008 0.000 2.253 261 G HA2 -0.342 3.624 3.960 0.011 0.000 0.251 261 G HA3 -0.342 3.624 3.960 0.011 0.000 0.251 261 G C 0.670 175.577 174.900 0.011 0.000 0.998 261 G CA 0.539 45.645 45.100 0.011 0.000 0.621 261 G HN 0.875 nan 8.290 nan 0.000 0.524 262 S N -0.737 114.968 115.700 0.009 0.000 2.617 262 S HA 0.654 5.131 4.470 0.011 0.000 0.255 262 S C 0.172 174.775 174.600 0.005 0.000 1.318 262 S CA 0.255 58.458 58.200 0.005 0.000 0.978 262 S CB 1.926 65.127 63.200 0.003 0.000 0.961 262 S HN 1.219 nan 8.310 nan 0.000 0.582 263 V N 0.797 120.704 119.914 -0.010 0.000 2.656 263 V HA 0.551 4.678 4.120 0.011 0.000 0.307 263 V C -0.073 176.000 176.094 -0.035 0.000 1.051 263 V CA -0.848 61.442 62.300 -0.017 0.000 0.893 263 V CB 1.692 33.486 31.823 -0.049 0.000 0.999 263 V HN 0.934 nan 8.190 nan 0.000 0.426 264 R N 2.403 122.912 120.500 0.015 0.000 2.294 264 R HA 0.675 5.022 4.340 0.011 0.000 0.319 264 R C 0.564 176.829 176.300 -0.058 0.000 0.984 264 R CA 0.917 57.030 56.100 0.022 0.000 0.861 264 R CB 1.073 31.457 30.300 0.141 0.000 1.104 264 R HN 1.223 nan 8.270 nan 0.000 0.451 265 G N 2.968 111.651 108.800 -0.195 0.000 2.475 265 G HA2 -0.248 3.718 3.960 0.011 0.000 0.223 265 G HA3 -0.248 3.718 3.960 0.011 0.000 0.223 265 G C -1.298 173.277 174.900 -0.540 0.000 1.201 265 G CA -0.092 44.827 45.100 -0.301 0.000 0.962 265 G HN 0.625 nan 8.290 nan 0.000 0.586 266 D N 1.668 121.878 120.400 -0.317 0.000 2.359 266 D HA 0.579 5.225 4.640 0.011 0.000 0.230 266 D C -1.021 175.184 176.300 -0.157 0.000 1.118 266 D CA -2.005 51.817 54.000 -0.296 0.000 0.844 266 D CB 1.505 42.431 40.800 0.210 0.000 1.059 266 D HN -0.013 nan 8.370 nan 0.000 0.493 267 P HA -0.112 nan 4.420 nan 0.000 0.219 267 P C 0.925 178.227 177.300 0.005 0.000 1.146 267 P CA 0.974 64.033 63.100 -0.068 0.000 0.808 267 P CB 0.262 31.930 31.700 -0.052 0.000 0.779 268 A N -0.530 122.314 122.820 0.041 0.000 2.070 268 A HA -0.133 4.194 4.320 0.011 0.000 0.220 268 A C 1.590 179.224 177.584 0.084 0.000 1.159 268 A CA 1.397 53.490 52.037 0.094 0.000 0.656 268 A CB -0.873 18.212 19.000 0.142 0.000 0.800 268 A HN 0.161 nan 8.150 nan 0.000 0.453 269 N N -0.443 118.289 118.700 0.054 0.000 2.275 269 N HA 0.165 4.911 4.740 0.011 0.000 0.236 269 N C 1.005 176.506 175.510 -0.016 0.000 1.154 269 N CA 0.105 53.173 53.050 0.029 0.000 0.866 269 N CB 0.728 39.234 38.487 0.031 0.000 1.093 269 N HN 0.188 nan 8.380 nan 0.000 0.515 270 V N 0.948 120.856 119.914 -0.010 0.000 2.295 270 V HA -0.233 3.894 4.120 0.011 0.000 0.246 270 V C 2.449 178.531 176.094 -0.019 0.000 1.049 270 V CA 1.839 64.131 62.300 -0.015 0.000 1.024 270 V CB -0.232 31.593 31.823 0.003 0.000 0.648 270 V HN 0.387 nan 8.190 nan 0.000 0.447 271 E N -0.237 119.946 120.200 -0.027 0.000 2.051 271 E HA -0.263 4.093 4.350 0.011 0.000 0.192 271 E C 2.128 178.608 176.600 -0.200 0.000 0.991 271 E CA 1.777 58.117 56.400 -0.099 0.000 0.799 271 E CB -0.197 29.460 29.700 -0.070 0.000 0.748 271 E HN 0.493 nan 8.360 nan 0.000 0.449 272 I N 0.755 121.225 120.570 -0.166 0.000 2.394 272 I HA -0.193 3.984 4.170 0.011 0.000 0.251 272 I C 1.989 178.051 176.117 -0.093 0.000 1.136 272 I CA 1.472 62.664 61.300 -0.180 0.000 1.425 272 I CB -0.291 37.670 38.000 -0.065 0.000 1.079 272 I HN 0.099 nan 8.210 nan 0.000 0.425 273 T N 0.089 114.615 114.554 -0.047 0.000 2.737 273 T HA -0.167 4.190 4.350 0.011 0.000 0.265 273 T C 1.755 176.536 174.700 0.135 0.000 1.038 273 T CA 1.752 63.874 62.100 0.037 0.000 1.144 273 T CB -0.257 68.623 68.868 0.021 0.000 0.866 273 T HN 0.437 nan 8.240 nan 0.000 0.434 274 E N 0.520 120.761 120.200 0.068 0.000 2.150 274 E HA 0.015 4.372 4.350 0.011 0.000 0.193 274 E C 2.132 178.770 176.600 0.064 0.000 0.985 274 E CA 0.542 56.987 56.400 0.076 0.000 0.814 274 E CB -0.188 29.527 29.700 0.025 0.000 0.752 274 E HN 0.396 nan 8.360 nan 0.000 0.466 275 L N 0.010 121.236 121.223 0.005 0.000 2.056 275 L HA -0.202 4.145 4.340 0.011 0.000 0.207 275 L C 2.406 179.400 176.870 0.207 0.000 1.078 275 L CA 0.680 55.566 54.840 0.076 0.000 0.749 275 L CB -0.241 41.779 42.059 -0.066 0.000 0.901 275 L HN 0.334 nan 8.230 nan 0.000 0.433 276 C N -0.162 119.211 119.300 0.122 0.000 2.425 276 C HA -0.135 4.331 4.460 0.011 0.000 0.277 276 C C 2.689 177.872 174.990 0.322 0.000 1.280 276 C CA 0.389 59.495 59.018 0.145 0.000 1.744 276 C CB -0.608 27.108 27.740 -0.038 0.000 1.989 276 C HN 0.416 nan 8.230 nan 0.000 0.491 277 I N 0.524 121.296 120.570 0.337 0.000 2.142 277 I HA -0.265 3.912 4.170 0.011 0.000 0.240 277 I C 2.600 178.786 176.117 0.116 0.000 1.078 277 I CA 1.569 63.018 61.300 0.248 0.000 1.343 277 I CB -0.718 37.389 38.000 0.177 0.000 1.046 277 I HN 0.411 nan 8.210 nan 0.000 0.405 278 Q N -0.063 119.779 119.800 0.071 0.000 2.376 278 Q HA -0.200 4.147 4.340 0.011 0.000 0.211 278 Q C 1.036 176.902 176.000 -0.223 0.000 0.986 278 Q CA 0.978 56.742 55.803 -0.064 0.000 0.886 278 Q CB -0.166 28.525 28.738 -0.078 0.000 0.927 278 Q HN 0.630 nan 8.270 nan 0.000 0.457 279 H N -1.525 117.543 119.070 -0.004 0.000 2.487 279 H HA 0.204 4.767 4.556 0.011 0.000 0.290 279 H C 0.895 176.206 175.328 -0.029 0.000 1.081 279 H CA 0.581 56.598 56.048 -0.051 0.000 1.116 279 H CB 0.972 30.662 29.762 -0.120 0.000 1.560 279 H HN 0.425 nan 8.280 nan 0.000 0.548 280 G N 1.031 109.864 108.800 0.054 0.000 2.157 280 G HA2 -0.256 3.711 3.960 0.011 0.000 0.248 280 G HA3 -0.256 3.711 3.960 0.011 0.000 0.248 280 G C -0.071 174.894 174.900 0.108 0.000 0.979 280 G CA 0.096 45.219 45.100 0.040 0.000 0.650 280 G HN 0.432 nan 8.290 nan 0.000 0.529 281 W N 2.260 123.544 121.300 -0.027 0.000 2.266 281 W HA 0.639 5.306 4.660 0.011 0.000 0.317 281 W C 0.293 176.806 176.519 -0.010 0.000 1.310 281 W CA 0.055 57.388 57.345 -0.021 0.000 1.207 281 W CB 0.787 30.247 29.460 -0.001 0.000 1.199 281 W HN 0.050 nan 8.180 nan 0.000 0.544 282 T N 9.800 123.987 114.554 -0.613 0.000 2.739 282 T HA 0.172 4.528 4.350 0.011 0.000 0.298 282 T C -2.097 171.794 174.700 -1.349 0.000 0.929 282 T CA -0.867 60.830 62.100 -0.673 0.000 1.014 282 T CB 0.355 68.991 68.868 -0.388 0.000 0.914 282 T HN 0.243 nan 8.240 nan 0.000 0.509 283 P HA 0.228 nan 4.420 nan 0.000 0.271 283 P C 0.437 177.293 177.300 -0.740 0.000 1.218 283 P CA -0.208 62.130 63.100 -1.271 0.000 0.780 283 P CB 0.903 32.288 31.700 -0.525 0.000 0.901 284 G N 1.608 110.148 108.800 -0.433 0.000 2.543 284 G HA2 0.253 4.220 3.960 0.011 0.000 0.267 284 G HA3 0.253 4.220 3.960 0.011 0.000 0.267 284 G C 0.198 174.816 174.900 -0.469 0.000 1.406 284 G CA -0.681 44.298 45.100 -0.202 0.000 1.048 284 G HN 0.767 nan 8.290 nan 0.000 0.548 285 N N -1.603 116.949 118.700 -0.247 0.000 2.301 285 N HA 0.263 5.009 4.740 0.011 0.000 0.247 285 N C 0.489 176.005 175.510 0.011 0.000 1.347 285 N CA -0.395 52.446 53.050 -0.350 0.000 0.844 285 N CB 0.873 39.203 38.487 -0.261 0.000 1.332 285 N HN 0.637 nan 8.380 nan 0.000 0.494 286 G N 0.490 109.423 108.800 0.222 0.000 2.535 286 G HA2 0.213 4.180 3.960 0.011 0.000 0.303 286 G HA3 0.213 4.180 3.960 0.011 0.000 0.303 286 G C 0.215 175.206 174.900 0.152 0.000 1.237 286 G CA -0.700 44.510 45.100 0.183 0.000 0.986 286 G HN 0.170 nan 8.290 nan 0.000 0.494 287 R N -1.425 119.040 120.500 -0.059 0.000 2.254 287 R HA 0.213 4.560 4.340 0.011 0.000 0.195 287 R C -0.067 175.694 176.300 -0.899 0.000 0.957 287 R CA 0.369 56.227 56.100 -0.402 0.000 1.024 287 R CB 0.021 30.036 30.300 -0.475 0.000 0.952 287 R HN 0.405 nan 8.270 nan 0.000 0.484 288 F N 0.650 120.544 119.950 -0.092 0.000 2.576 288 F HA 0.275 4.809 4.527 0.011 0.000 0.365 288 F C -0.970 174.787 175.800 -0.071 0.000 1.506 288 F CA -1.102 56.586 58.000 -0.520 0.000 1.113 288 F CB 0.797 39.315 39.000 -0.804 0.000 1.293 288 F HN -0.244 nan 8.300 nan 0.000 0.540 289 D N 1.727 122.292 120.400 0.275 0.000 2.317 289 D HA 0.184 4.831 4.640 0.011 0.000 0.252 289 D C 0.256 176.810 176.300 0.423 0.000 1.174 289 D CA 0.103 54.336 54.000 0.388 0.000 0.866 289 D CB 2.256 43.353 40.800 0.494 0.000 1.127 289 D HN -0.061 nan 8.370 nan 0.000 0.467 290 V N 3.728 123.850 119.914 0.347 0.000 2.529 290 V HA -0.019 4.108 4.120 0.011 0.000 0.292 290 V C 1.053 177.127 176.094 -0.034 0.000 1.028 290 V CA -0.226 62.142 62.300 0.114 0.000 1.074 290 V CB 0.174 32.026 31.823 0.048 0.000 0.958 290 V HN 0.341 nan 8.190 nan 0.000 0.481 291 L N 8.193 129.297 121.223 -0.198 0.000 2.464 291 L HA 0.328 4.674 4.340 0.011 0.000 0.264 291 L C -1.654 174.950 176.870 -0.444 0.000 1.199 291 L CA -1.264 53.312 54.840 -0.440 0.000 0.818 291 L CB 0.786 42.629 42.059 -0.361 0.000 1.102 291 L HN 0.495 nan 8.230 nan 0.000 0.473 292 P HA 0.278 nan 4.420 nan 0.000 0.281 292 P C -1.213 175.925 177.300 -0.270 0.000 1.281 292 P CA -0.587 62.251 63.100 -0.436 0.000 0.811 292 P CB 1.101 32.413 31.700 -0.647 0.000 1.154 293 L N 0.601 121.762 121.223 -0.104 0.000 2.307 293 L HA 0.422 4.769 4.340 0.011 0.000 0.282 293 L C 0.440 177.289 176.870 -0.036 0.000 1.051 293 L CA -0.772 54.054 54.840 -0.022 0.000 0.804 293 L CB 0.710 42.833 42.059 0.108 0.000 1.197 293 L HN 0.208 nan 8.230 nan 0.000 0.431 294 L N 5.020 126.206 121.223 -0.061 0.000 2.277 294 L HA 0.474 4.820 4.340 0.011 0.000 0.284 294 L C -0.674 176.110 176.870 -0.144 0.000 1.028 294 L CA -0.278 54.438 54.840 -0.207 0.000 0.835 294 L CB 0.994 42.859 42.059 -0.323 0.000 1.215 294 L HN 0.466 nan 8.230 nan 0.000 0.425 295 L N 4.005 125.182 121.223 -0.078 0.000 2.317 295 L HA 0.522 4.868 4.340 0.011 0.000 0.281 295 L C -0.321 176.487 176.870 -0.104 0.000 1.024 295 L CA -0.459 54.365 54.840 -0.025 0.000 0.810 295 L CB 1.863 43.949 42.059 0.045 0.000 1.240 295 L HN 0.546 nan 8.230 nan 0.000 0.427 296 Q N 2.489 122.254 119.800 -0.057 0.000 2.320 296 Q HA 0.658 5.005 4.340 0.011 0.000 0.268 296 Q C -1.143 174.788 176.000 -0.115 0.000 1.023 296 Q CA -0.511 55.249 55.803 -0.072 0.000 0.744 296 Q CB 2.060 30.834 28.738 0.059 0.000 1.246 296 Q HN 0.790 nan 8.270 nan 0.000 0.462 297 A N 4.873 127.571 122.820 -0.205 0.000 2.271 297 A HA 0.667 4.994 4.320 0.011 0.000 0.288 297 A C -2.415 174.890 177.584 -0.466 0.000 1.094 297 A CA -1.592 50.148 52.037 -0.495 0.000 0.828 297 A CB 0.081 18.897 19.000 -0.307 0.000 1.091 297 A HN 0.644 nan 8.150 nan 0.000 0.493 298 P HA 0.003 nan 4.420 nan 0.000 0.263 298 P C -0.666 176.530 177.300 -0.172 0.000 1.175 298 P CA 0.755 63.643 63.100 -0.353 0.000 0.761 298 P CB 0.109 31.608 31.700 -0.337 0.000 0.794 299 D N 0.596 120.942 120.400 -0.089 0.000 2.702 299 D HA -0.211 4.436 4.640 0.011 0.000 0.233 299 D C -0.275 176.003 176.300 -0.036 0.000 1.164 299 D CA 1.350 55.326 54.000 -0.039 0.000 0.638 299 D CB -0.718 40.065 40.800 -0.029 0.000 1.041 299 D HN 0.586 nan 8.370 nan 0.000 0.422 300 E N -0.875 119.298 120.200 -0.046 0.000 2.314 300 E HA 0.608 4.964 4.350 0.011 0.000 0.272 300 E C -0.250 176.328 176.600 -0.036 0.000 0.884 300 E CA -0.860 55.515 56.400 -0.042 0.000 0.753 300 E CB 1.848 31.509 29.700 -0.065 0.000 1.213 300 E HN 0.147 nan 8.360 nan 0.000 0.432 301 A N 3.270 126.072 122.820 -0.030 0.000 2.466 301 A HA 0.270 4.597 4.320 0.011 0.000 0.238 301 A C -2.029 175.458 177.584 -0.163 0.000 1.074 301 A CA -0.778 51.232 52.037 -0.046 0.000 0.774 301 A CB -0.465 18.530 19.000 -0.008 0.000 1.015 301 A HN 0.321 nan 8.150 nan 0.000 0.498 302 P HA 0.183 nan 4.420 nan 0.000 0.271 302 P C -0.638 176.415 177.300 -0.412 0.000 1.216 302 P CA 0.148 62.902 63.100 -0.577 0.000 0.776 302 P CB 0.739 31.605 31.700 -1.390 0.000 0.881 303 E N 0.931 120.969 120.200 -0.271 0.000 2.202 303 E HA 0.410 4.766 4.350 0.011 0.000 0.272 303 E C -0.716 175.660 176.600 -0.372 0.000 0.951 303 E CA -1.049 55.178 56.400 -0.288 0.000 0.813 303 E CB 1.288 30.866 29.700 -0.203 0.000 1.151 303 E HN 0.291 nan 8.360 nan 0.000 0.398 304 L N 3.264 124.170 121.223 -0.529 0.000 2.276 304 L HA 0.432 4.778 4.340 0.011 0.000 0.286 304 L C -1.604 174.801 176.870 -0.776 0.000 1.061 304 L CA 0.169 54.738 54.840 -0.452 0.000 0.807 304 L CB 0.135 42.034 42.059 -0.267 0.000 1.177 304 L HN 0.402 nan 8.230 nan 0.000 0.429 305 F N 4.206 123.960 119.950 -0.326 0.000 2.557 305 F HA 0.463 4.997 4.527 0.012 0.000 0.316 305 F C -0.304 175.293 175.800 -0.339 0.000 1.141 305 F CA -0.868 56.810 58.000 -0.537 0.000 0.922 305 F CB 1.906 40.269 39.000 -1.061 0.000 1.194 305 F HN 0.031 nan 8.300 nan 0.000 0.443 306 V N 4.955 124.809 119.914 -0.099 0.000 2.432 306 V HA 0.225 4.351 4.120 0.011 0.000 0.275 306 V C 0.068 176.267 176.094 0.176 0.000 1.043 306 V CA -0.720 61.596 62.300 0.027 0.000 0.925 306 V CB 1.075 32.945 31.823 0.078 0.000 0.985 306 V HN 0.423 nan 8.190 nan 0.000 0.466 307 L N 7.284 128.627 121.223 0.200 0.000 2.410 307 L HA 0.294 4.641 4.340 0.011 0.000 0.273 307 L C -2.125 174.857 176.870 0.187 0.000 1.152 307 L CA -1.416 53.580 54.840 0.259 0.000 0.855 307 L CB 0.452 42.583 42.059 0.120 0.000 1.129 307 L HN 0.439 nan 8.230 nan 0.000 0.463 308 P HA 0.106 nan 4.420 nan 0.000 0.265 308 P C -1.807 175.546 177.300 0.088 0.000 1.222 308 P CA -0.922 62.257 63.100 0.131 0.000 0.767 308 P CB 0.288 32.056 31.700 0.113 0.000 0.801 309 P HA -0.263 nan 4.420 nan 0.000 0.218 309 P C 1.345 178.677 177.300 0.052 0.000 1.150 309 P CA 1.407 64.550 63.100 0.071 0.000 0.841 309 P CB -0.183 31.563 31.700 0.077 0.000 0.784 310 E N -0.088 120.140 120.200 0.046 0.000 2.409 310 E HA -0.127 4.229 4.350 0.011 0.000 0.198 310 E C 1.574 178.188 176.600 0.023 0.000 1.024 310 E CA 0.993 57.412 56.400 0.032 0.000 0.861 310 E CB -0.967 28.749 29.700 0.028 0.000 0.788 310 E HN 0.333 nan 8.360 nan 0.000 0.521 311 L N 0.745 121.982 121.223 0.024 0.000 2.416 311 L HA 0.128 4.474 4.340 0.011 0.000 0.216 311 L C 0.720 177.599 176.870 0.015 0.000 1.098 311 L CA -0.015 54.832 54.840 0.011 0.000 0.840 311 L CB 0.460 42.515 42.059 -0.006 0.000 0.981 311 L HN -0.125 nan 8.230 nan 0.000 0.462 312 V N 2.428 122.354 119.914 0.021 0.000 2.304 312 V HA 0.144 4.270 4.120 0.011 0.000 0.262 312 V C 0.050 176.166 176.094 0.036 0.000 1.061 312 V CA -0.456 61.855 62.300 0.018 0.000 0.872 312 V CB 1.060 32.885 31.823 0.003 0.000 1.077 312 V HN 0.058 nan 8.190 nan 0.000 0.480 313 L N 5.678 126.927 121.223 0.043 0.000 2.367 313 L HA 0.419 4.765 4.340 0.011 0.000 0.275 313 L C 0.221 177.119 176.870 0.048 0.000 1.129 313 L CA 0.853 55.712 54.840 0.033 0.000 0.839 313 L CB 0.447 42.522 42.059 0.026 0.000 1.133 313 L HN 0.664 nan 8.230 nan 0.000 0.453 314 E N 3.083 123.289 120.200 0.010 0.000 2.359 314 E HA 0.613 4.970 4.350 0.011 0.000 0.266 314 E C -1.498 175.033 176.600 -0.115 0.000 0.920 314 E CA -1.027 55.374 56.400 0.003 0.000 0.788 314 E CB 2.449 32.186 29.700 0.062 0.000 1.279 314 E HN 0.344 nan 8.360 nan 0.000 0.438 315 V N 2.670 122.474 119.914 -0.183 0.000 2.409 315 V HA 0.297 4.424 4.120 0.011 0.000 0.290 315 V C -2.469 173.537 176.094 -0.146 0.000 1.017 315 V CA -1.978 60.152 62.300 -0.284 0.000 0.841 315 V CB 1.311 32.703 31.823 -0.719 0.000 1.003 315 V HN 0.514 nan 8.190 nan 0.000 0.426 316 P HA 0.261 nan 4.420 nan 0.000 0.271 316 P C -0.569 176.723 177.300 -0.014 0.000 1.216 316 P CA -0.082 62.978 63.100 -0.067 0.000 0.771 316 P CB 0.599 32.272 31.700 -0.045 0.000 0.864 317 L N 3.654 124.904 121.223 0.046 0.000 2.276 317 L HA 0.423 4.770 4.340 0.011 0.000 0.286 317 L C 1.009 178.040 176.870 0.267 0.000 1.061 317 L CA -0.106 54.834 54.840 0.166 0.000 0.807 317 L CB 0.481 42.708 42.059 0.279 0.000 1.177 317 L HN 0.497 nan 8.230 nan 0.000 0.429 318 E N 2.130 122.461 120.200 0.217 0.000 2.393 318 E HA 0.398 4.755 4.350 0.011 0.000 0.273 318 E C -1.314 175.352 176.600 0.110 0.000 0.918 318 E CA -0.938 55.610 56.400 0.247 0.000 0.773 318 E CB 2.227 32.033 29.700 0.177 0.000 1.275 318 E HN 0.474 nan 8.360 nan 0.000 0.451 319 H N 1.890 120.877 119.070 -0.138 0.000 2.463 319 H HA 0.230 4.793 4.556 0.011 0.000 0.332 319 H C -1.749 173.331 175.328 -0.413 0.000 1.127 319 H CA -2.314 53.491 56.048 -0.405 0.000 1.238 319 H CB 1.990 31.402 29.762 -0.582 0.000 1.478 319 H HN 0.436 nan 8.280 nan 0.000 0.499 320 P HA -0.142 nan 4.420 nan 0.000 0.218 320 P C 0.954 178.062 177.300 -0.319 0.000 1.148 320 P CA 1.933 64.482 63.100 -0.919 0.000 0.822 320 P CB 0.439 31.582 31.700 -0.928 0.000 0.784 321 T N -4.044 110.514 114.554 0.007 0.000 3.028 321 T HA 0.181 4.538 4.350 0.011 0.000 0.250 321 T C 0.993 175.660 174.700 -0.054 0.000 0.979 321 T CA -0.239 61.875 62.100 0.024 0.000 1.004 321 T CB -0.758 68.132 68.868 0.037 0.000 1.120 321 T HN -0.070 nan 8.240 nan 0.000 0.482 322 L N 2.851 123.957 121.223 -0.195 0.000 2.536 322 L HA 0.314 4.660 4.340 0.011 0.000 0.282 322 L C 1.283 177.763 176.870 -0.649 0.000 1.147 322 L CA -0.149 54.267 54.840 -0.707 0.000 0.936 322 L CB 0.211 41.434 42.059 -1.393 0.000 1.279 322 L HN 0.290 nan 8.230 nan 0.000 0.461 323 E N 3.231 123.212 120.200 -0.364 0.000 2.265 323 E HA -0.191 4.166 4.350 0.011 0.000 0.196 323 E C 1.467 178.006 176.600 -0.101 0.000 0.996 323 E CA 1.343 57.650 56.400 -0.156 0.000 0.832 323 E CB 0.065 29.753 29.700 -0.020 0.000 0.756 323 E HN 0.804 nan 8.360 nan 0.000 0.491 324 W N -0.565 120.785 121.300 0.083 0.000 2.905 324 W HA 0.044 4.711 4.660 0.012 0.000 0.251 324 W C 1.361 177.925 176.519 0.076 0.000 1.305 324 W CA -0.302 57.079 57.345 0.060 0.000 1.465 324 W CB -0.827 28.646 29.460 0.022 0.000 1.122 324 W HN -0.038 nan 8.180 nan 0.000 0.659 325 F N 3.021 122.727 119.950 -0.406 0.000 2.126 325 F HA -0.143 4.391 4.527 0.011 0.000 0.299 325 F C 2.716 178.543 175.800 0.046 0.000 1.096 325 F CA 3.076 60.975 58.000 -0.167 0.000 1.255 325 F CB -0.553 38.223 39.000 -0.373 0.000 0.997 325 F HN -0.084 nan 8.300 nan 0.000 0.479 326 A N 0.063 123.010 122.820 0.212 0.000 1.978 326 A HA -0.150 4.176 4.320 0.011 0.000 0.220 326 A C 2.279 179.923 177.584 0.100 0.000 1.170 326 A CA 1.647 53.780 52.037 0.160 0.000 0.636 326 A CB -1.452 17.620 19.000 0.119 0.000 0.810 326 A HN 0.461 nan 8.150 nan 0.000 0.448 327 A N -1.002 121.888 122.820 0.115 0.000 2.121 327 A HA 0.132 4.458 4.320 0.011 0.000 0.218 327 A C 1.691 179.316 177.584 0.069 0.000 1.154 327 A CA 1.174 53.272 52.037 0.102 0.000 0.679 327 A CB -0.371 18.714 19.000 0.141 0.000 0.795 327 A HN 0.372 nan 8.150 nan 0.000 0.458 328 L N -0.803 120.434 121.223 0.024 0.000 2.456 328 L HA 0.100 4.447 4.340 0.011 0.000 0.224 328 L C 1.864 178.750 176.870 0.027 0.000 1.148 328 L CA 1.043 55.869 54.840 -0.023 0.000 0.825 328 L CB -1.260 40.677 42.059 -0.203 0.000 0.937 328 L HN 0.609 nan 8.230 nan 0.000 0.450 329 G N -0.316 108.504 108.800 0.034 0.000 2.249 329 G HA2 -0.292 3.675 3.960 0.011 0.000 0.273 329 G HA3 -0.292 3.675 3.960 0.011 0.000 0.273 329 G C 0.326 175.242 174.900 0.026 0.000 1.036 329 G CA 0.327 45.458 45.100 0.052 0.000 0.824 329 G HN 0.317 nan 8.290 nan 0.000 0.504 330 L N -0.396 120.810 121.223 -0.028 0.000 2.421 330 L HA 0.816 5.163 4.340 0.011 0.000 0.263 330 L C 1.086 177.748 176.870 -0.347 0.000 1.122 330 L CA -0.747 53.997 54.840 -0.160 0.000 0.804 330 L CB 1.019 43.085 42.059 0.011 0.000 1.150 330 L HN 0.561 nan 8.230 nan 0.000 0.457 331 R N 0.968 121.028 120.500 -0.733 0.000 2.716 331 R HA 0.468 4.815 4.340 0.011 0.000 0.271 331 R C -2.153 174.032 176.300 -0.193 0.000 1.028 331 R CA -0.965 54.883 56.100 -0.420 0.000 0.883 331 R CB 1.777 31.794 30.300 -0.471 0.000 1.250 331 R HN 0.675 nan 8.270 nan 0.000 0.465 332 W N 1.614 122.835 121.300 -0.132 0.000 3.062 332 W HA 0.404 5.071 4.660 0.010 0.000 0.336 332 W C -1.197 175.386 176.519 0.105 0.000 1.224 332 W CA -1.027 56.338 57.345 0.033 0.000 1.159 332 W CB 2.094 31.505 29.460 -0.082 0.000 1.454 332 W HN 0.681 nan 8.180 nan 0.000 0.569 333 Y N 0.750 120.936 120.300 -0.191 0.000 2.307 333 Y HA 0.587 5.143 4.550 0.010 0.000 0.324 333 Y C 0.776 176.900 175.900 0.373 0.000 1.238 333 Y CA -0.107 57.985 58.100 -0.013 0.000 1.280 333 Y CB 0.323 38.637 38.460 -0.243 0.000 1.248 333 Y HN 0.357 nan 8.280 nan 0.000 0.508 334 A N 2.116 125.182 122.820 0.409 0.000 1.970 334 A HA 0.033 4.360 4.320 0.011 0.000 0.216 334 A C 0.547 178.493 177.584 0.603 0.000 1.170 334 A CA 0.562 52.892 52.037 0.490 0.000 0.645 334 A CB -0.369 18.753 19.000 0.204 0.000 0.816 334 A HN 0.689 nan 8.150 nan 0.000 0.447 335 L N 1.990 123.515 121.223 0.503 0.000 2.262 335 L HA 0.407 4.753 4.340 0.011 0.000 0.288 335 L C -2.547 174.484 176.870 0.268 0.000 1.035 335 L CA -2.243 52.790 54.840 0.321 0.000 0.820 335 L CB 1.621 43.795 42.059 0.191 0.000 1.204 335 L HN -0.002 nan 8.230 nan 0.000 0.424 336 P HA 0.333 nan 4.420 nan 0.000 0.293 336 P C -1.389 175.823 177.300 -0.147 0.000 1.313 336 P CA -0.412 62.557 63.100 -0.219 0.000 0.787 336 P CB 1.574 32.672 31.700 -1.002 0.000 0.910 337 A N 4.334 127.069 122.820 -0.142 0.000 2.855 337 A HA 0.341 4.668 4.320 0.011 0.000 0.313 337 A C -0.234 177.112 177.584 -0.396 0.000 1.173 337 A CA -0.598 51.272 52.037 -0.278 0.000 0.753 337 A CB 0.388 19.244 19.000 -0.239 0.000 1.200 337 A HN 0.287 nan 8.150 nan 0.000 0.442 338 V N 2.474 122.022 119.914 -0.610 0.000 2.557 338 V HA 0.091 4.217 4.120 0.011 0.000 0.301 338 V C 1.356 177.055 176.094 -0.658 0.000 1.026 338 V CA 1.592 63.521 62.300 -0.619 0.000 1.137 338 V CB 0.737 32.076 31.823 -0.807 0.000 0.917 338 V HN 1.063 nan 8.190 nan 0.000 0.484 339 S N 1.874 117.386 115.700 -0.314 0.000 2.701 339 S HA 0.073 4.550 4.470 0.011 0.000 0.242 339 S C 0.762 175.328 174.600 -0.058 0.000 1.025 339 S CA 0.061 58.148 58.200 -0.190 0.000 1.016 339 S CB -0.363 62.763 63.200 -0.123 0.000 0.977 339 S HN 0.933 nan 8.310 nan 0.000 0.546 340 N N 0.325 118.999 118.700 -0.043 0.000 2.200 340 N HA 0.315 5.062 4.740 0.011 0.000 0.224 340 N C 0.024 175.576 175.510 0.070 0.000 1.179 340 N CA -0.515 52.550 53.050 0.025 0.000 0.877 340 N CB 0.180 38.680 38.487 0.022 0.000 1.072 340 N HN 0.250 nan 8.380 nan 0.000 0.519 341 M N 1.342 120.999 119.600 0.095 0.000 2.359 341 M HA 0.313 4.799 4.480 0.011 0.000 0.322 341 M C -0.605 175.835 176.300 0.234 0.000 1.166 341 M CA -0.818 54.596 55.300 0.190 0.000 1.067 341 M CB 2.387 35.142 32.600 0.258 0.000 1.523 341 M HN 0.144 nan 8.290 nan 0.000 0.467 342 L N 3.182 124.532 121.223 0.212 0.000 2.282 342 L HA 0.452 4.798 4.340 0.011 0.000 0.288 342 L C -1.199 175.799 176.870 0.213 0.000 1.033 342 L CA -0.863 54.089 54.840 0.187 0.000 0.807 342 L CB 0.989 43.106 42.059 0.097 0.000 1.209 342 L HN 0.575 nan 8.230 nan 0.000 0.423 343 L N 5.593 126.950 121.223 0.223 0.000 2.261 343 L HA 0.402 4.748 4.340 0.011 0.000 0.289 343 L C -0.335 176.566 176.870 0.052 0.000 1.059 343 L CA 0.334 55.194 54.840 0.034 0.000 0.816 343 L CB 0.860 42.943 42.059 0.040 0.000 1.191 343 L HN 0.617 nan 8.230 nan 0.000 0.431 344 E N 6.700 126.845 120.200 -0.093 0.000 2.133 344 E HA 0.382 4.738 4.350 0.011 0.000 0.274 344 E C -1.510 175.005 176.600 -0.141 0.000 0.930 344 E CA -0.426 55.930 56.400 -0.073 0.000 0.770 344 E CB 1.021 30.674 29.700 -0.079 0.000 1.104 344 E HN 0.731 nan 8.360 nan 0.000 0.403 345 I N 2.724 123.218 120.570 -0.126 0.000 2.500 345 I HA 0.266 4.443 4.170 0.011 0.000 0.286 345 I C 0.814 176.728 176.117 -0.338 0.000 1.063 345 I CA -0.672 60.427 61.300 -0.335 0.000 1.062 345 I CB 1.978 39.712 38.000 -0.444 0.000 1.223 345 I HN 0.777 nan 8.210 nan 0.000 0.435 346 G N 4.139 112.790 108.800 -0.247 0.000 2.321 346 G HA2 -0.128 3.839 3.960 0.011 0.000 0.287 346 G HA3 -0.128 3.839 3.960 0.011 0.000 0.287 346 G C 1.032 176.029 174.900 0.162 0.000 1.018 346 G CA 0.771 45.931 45.100 0.100 0.000 0.855 346 G HN 1.579 nan 8.290 nan 0.000 0.507 347 G N -1.957 106.867 108.800 0.040 0.000 2.241 347 G HA2 -0.236 3.731 3.960 0.011 0.000 0.244 347 G HA3 -0.236 3.731 3.960 0.011 0.000 0.244 347 G C 0.530 175.393 174.900 -0.061 0.000 0.998 347 G CA 0.402 45.521 45.100 0.033 0.000 0.621 347 G HN 1.269 nan 8.290 nan 0.000 0.519 348 L N 1.025 122.154 121.223 -0.157 0.000 2.371 348 L HA 0.508 4.855 4.340 0.011 0.000 0.272 348 L C 0.291 176.935 176.870 -0.377 0.000 1.124 348 L CA -0.160 54.458 54.840 -0.370 0.000 0.816 348 L CB 0.901 42.622 42.059 -0.563 0.000 1.129 348 L HN 0.209 nan 8.230 nan 0.000 0.448 349 E N 3.124 123.033 120.200 -0.484 0.000 2.155 349 E HA 0.319 4.675 4.350 0.011 0.000 0.264 349 E C -1.438 174.879 176.600 -0.471 0.000 0.886 349 E CA -0.380 55.820 56.400 -0.334 0.000 0.752 349 E CB 1.405 31.001 29.700 -0.174 0.000 1.133 349 E HN 0.280 nan 8.360 nan 0.000 0.414 350 F N 2.098 122.010 119.950 -0.064 0.000 2.334 350 F HA 0.074 4.609 4.527 0.013 0.000 0.365 350 F C 1.676 177.505 175.800 0.050 0.000 1.124 350 F CA -0.441 57.548 58.000 -0.017 0.000 1.166 350 F CB 0.963 39.937 39.000 -0.044 0.000 1.355 350 F HN 0.423 nan 8.300 nan 0.000 0.532 351 S N 1.538 117.330 115.700 0.153 0.000 2.474 351 S HA 0.161 4.637 4.470 0.011 0.000 0.235 351 S C 0.835 175.557 174.600 0.203 0.000 0.997 351 S CA 0.359 58.648 58.200 0.148 0.000 0.949 351 S CB 0.015 63.278 63.200 0.105 0.000 0.766 351 S HN 0.501 nan 8.310 nan 0.000 0.517 352 A N 0.492 123.480 122.820 0.280 0.000 2.466 352 A HA 0.830 5.156 4.320 0.011 0.000 0.291 352 A C -0.189 177.645 177.584 0.417 0.000 1.234 352 A CA -0.186 52.048 52.037 0.327 0.000 0.752 352 A CB 0.894 20.081 19.000 0.311 0.000 1.153 352 A HN 1.011 nan 8.150 nan 0.000 0.458 353 A N 4.173 127.182 122.820 0.316 0.000 3.399 353 A HA 0.625 4.951 4.320 0.011 0.000 0.262 353 A C -3.051 174.666 177.584 0.222 0.000 1.145 353 A CA -0.894 51.289 52.037 0.244 0.000 0.916 353 A CB 0.468 19.619 19.000 0.251 0.000 1.360 353 A HN 0.507 nan 8.150 nan 0.000 0.628 354 P HA 0.458 nan 4.420 nan 0.000 0.271 354 P C -0.757 176.528 177.300 -0.024 0.000 1.216 354 P CA 0.328 63.369 63.100 -0.099 0.000 0.776 354 P CB 0.448 32.058 31.700 -0.149 0.000 0.881 355 F N -0.263 119.628 119.950 -0.098 0.000 2.603 355 F HA 0.806 5.338 4.527 0.010 0.000 0.317 355 F C -0.644 175.077 175.800 -0.133 0.000 1.066 355 F CA -1.274 56.676 58.000 -0.083 0.000 0.941 355 F CB 1.586 40.402 39.000 -0.306 0.000 1.291 355 F HN 0.425 nan 8.300 nan 0.000 0.472 356 S N -0.224 115.587 115.700 0.185 0.000 2.537 356 S HA 0.875 5.352 4.470 0.011 0.000 0.270 356 S C -0.746 173.831 174.600 -0.038 0.000 1.142 356 S CA -0.172 58.065 58.200 0.062 0.000 0.870 356 S CB 1.374 64.670 63.200 0.159 0.000 1.112 356 S HN 1.459 nan 8.310 nan 0.000 0.466 357 G N 0.269 108.988 108.800 -0.135 0.000 2.890 357 G HA2 0.734 4.700 3.960 0.011 0.000 0.199 357 G HA3 0.734 4.700 3.960 0.011 0.000 0.199 357 G C -1.185 173.724 174.900 0.014 0.000 1.729 357 G CA -0.082 44.849 45.100 -0.281 0.000 0.767 357 G HN 1.213 nan 8.290 nan 0.000 0.804 358 W N -1.790 119.518 121.300 0.012 0.000 3.025 358 W HA 0.783 5.448 4.660 0.009 0.000 0.343 358 W C -1.899 174.621 176.519 0.002 0.000 1.246 358 W CA -2.130 55.237 57.345 0.036 0.000 1.178 358 W CB 0.368 29.892 29.460 0.107 0.000 1.463 358 W HN 0.340 nan 8.180 nan 0.000 0.578 359 Y N 2.576 123.078 120.300 0.338 0.000 2.336 359 Y HA 0.360 4.916 4.550 0.011 0.000 0.331 359 Y C 0.832 176.797 175.900 0.108 0.000 1.211 359 Y CA -0.677 57.495 58.100 0.119 0.000 1.346 359 Y CB 1.301 39.715 38.460 -0.077 0.000 1.271 359 Y HN 0.433 nan 8.280 nan 0.000 0.538 360 M N 2.436 122.199 119.600 0.273 0.000 2.157 360 M HA 0.190 4.677 4.480 0.011 0.000 0.354 360 M C 1.069 177.376 176.300 0.011 0.000 1.170 360 M CA -0.234 55.150 55.300 0.139 0.000 1.060 360 M CB 1.075 33.732 32.600 0.094 0.000 1.615 360 M HN 0.850 nan 8.290 nan 0.000 0.460 361 S N 1.505 117.161 115.700 -0.074 0.000 2.402 361 S HA -0.190 4.287 4.470 0.011 0.000 0.233 361 S C 1.437 175.896 174.600 -0.235 0.000 1.030 361 S CA 2.143 60.213 58.200 -0.216 0.000 1.003 361 S CB -1.286 61.821 63.200 -0.154 0.000 0.813 361 S HN 0.921 nan 8.310 nan 0.000 0.477 362 T N -0.069 114.384 114.554 -0.168 0.000 2.962 362 T HA 0.011 4.367 4.350 0.011 0.000 0.270 362 T C 1.528 176.077 174.700 -0.252 0.000 1.088 362 T CA 1.131 63.085 62.100 -0.243 0.000 1.127 362 T CB -0.546 68.140 68.868 -0.303 0.000 0.883 362 T HN 0.615 nan 8.240 nan 0.000 0.493 363 E N 0.979 121.052 120.200 -0.210 0.000 2.077 363 E HA -0.045 4.312 4.350 0.011 0.000 0.193 363 E C 2.025 178.386 176.600 -0.398 0.000 0.989 363 E CA 1.361 57.646 56.400 -0.191 0.000 0.800 363 E CB -0.298 29.425 29.700 0.037 0.000 0.746 363 E HN 0.586 nan 8.360 nan 0.000 0.452 364 I N 0.245 120.433 120.570 -0.637 0.000 2.270 364 I HA -0.060 4.117 4.170 0.011 0.000 0.239 364 I C 2.608 178.352 176.117 -0.621 0.000 1.080 364 I CA 0.941 61.669 61.300 -0.953 0.000 1.383 364 I CB -0.547 36.755 38.000 -1.163 0.000 1.097 364 I HN 0.110 nan 8.210 nan 0.000 0.420 365 G N 0.245 108.788 108.800 -0.429 0.000 2.422 365 G HA2 -0.177 3.790 3.960 0.011 0.000 0.218 365 G HA3 -0.177 3.790 3.960 0.011 0.000 0.218 365 G C 1.625 176.407 174.900 -0.197 0.000 1.146 365 G CA 1.563 46.508 45.100 -0.259 0.000 0.769 365 G HN 0.307 nan 8.290 nan 0.000 0.547 366 T N -0.035 114.382 114.554 -0.227 0.000 2.980 366 T HA 0.099 4.456 4.350 0.011 0.000 0.239 366 T C 2.528 177.120 174.700 -0.179 0.000 1.011 366 T CA 0.306 62.294 62.100 -0.186 0.000 1.171 366 T CB 0.082 68.822 68.868 -0.214 0.000 0.873 366 T HN 0.024 nan 8.240 nan 0.000 0.431 367 R N 1.935 122.307 120.500 -0.212 0.000 2.056 367 R HA 0.073 4.420 4.340 0.011 0.000 0.227 367 R C 2.087 178.275 176.300 -0.186 0.000 1.149 367 R CA 1.232 57.218 56.100 -0.191 0.000 0.937 367 R CB -1.128 29.062 30.300 -0.182 0.000 0.835 367 R HN 0.364 nan 8.270 nan 0.000 0.430 368 D N 1.040 121.286 120.400 -0.257 0.000 2.123 368 D HA -0.116 4.531 4.640 0.011 0.000 0.196 368 D C 2.094 178.342 176.300 -0.087 0.000 0.992 368 D CA 1.108 54.968 54.000 -0.234 0.000 0.833 368 D CB -0.050 40.276 40.800 -0.789 0.000 0.954 368 D HN 0.162 nan 8.370 nan 0.000 0.455 369 L N -0.278 120.831 121.223 -0.190 0.000 2.249 369 L HA 0.012 4.358 4.340 0.011 0.000 0.207 369 L C 2.066 178.971 176.870 0.058 0.000 1.090 369 L CA 0.455 55.286 54.840 -0.014 0.000 0.802 369 L CB 0.203 42.226 42.059 -0.061 0.000 0.947 369 L HN 0.079 nan 8.230 nan 0.000 0.453 370 C N -1.653 117.636 119.300 -0.018 0.000 3.019 370 C HA 0.161 4.628 4.460 0.011 0.000 0.295 370 C C 0.691 175.664 174.990 -0.030 0.000 1.256 370 C CA -0.946 58.071 59.018 -0.001 0.000 1.706 370 C CB -0.318 27.409 27.740 -0.022 0.000 2.153 370 C HN 0.301 nan 8.230 nan 0.000 0.618 371 D N 3.200 123.541 120.400 -0.098 0.000 2.525 371 D HA 0.024 4.671 4.640 0.011 0.000 0.235 371 D C -1.050 175.199 176.300 -0.086 0.000 1.137 371 D CA -1.151 52.748 54.000 -0.168 0.000 0.868 371 D CB 0.601 41.086 40.800 -0.525 0.000 1.180 371 D HN 0.220 nan 8.370 nan 0.000 0.465 372 P HA -0.172 nan 4.420 nan 0.000 0.219 372 P C 0.705 178.084 177.300 0.131 0.000 1.146 372 P CA 1.318 64.488 63.100 0.116 0.000 0.808 372 P CB -0.019 31.769 31.700 0.148 0.000 0.779 373 H N -2.200 116.881 119.070 0.017 0.000 2.524 373 H HA 0.336 4.899 4.556 0.011 0.000 0.280 373 H C 1.036 176.371 175.328 0.011 0.000 1.018 373 H CA -0.180 55.875 56.048 0.012 0.000 1.165 373 H CB -0.140 29.629 29.762 0.012 0.000 1.411 373 H HN 0.011 nan 8.280 nan 0.000 0.569 374 R N -0.189 120.212 120.500 -0.164 0.000 2.845 374 R HA 0.171 4.517 4.340 0.011 0.000 0.112 374 R C 1.109 177.366 176.300 -0.072 0.000 1.012 374 R CA -0.678 55.359 56.100 -0.104 0.000 0.744 374 R CB -0.864 29.392 30.300 -0.072 0.000 0.926 374 R HN 0.091 nan 8.270 nan 0.000 0.376 375 Y N 1.805 122.128 120.300 0.039 0.000 2.497 375 Y HA -0.022 4.535 4.550 0.011 0.000 0.292 375 Y C 0.751 176.684 175.900 0.054 0.000 1.137 375 Y CA 1.177 59.321 58.100 0.074 0.000 1.285 375 Y CB -0.428 38.123 38.460 0.151 0.000 0.991 375 Y HN 0.555 nan 8.280 nan 0.000 0.556 376 N N 0.922 119.703 118.700 0.136 0.000 2.707 376 N HA -0.235 4.512 4.740 0.011 0.000 0.253 376 N C 0.606 176.198 175.510 0.137 0.000 0.998 376 N CA 0.330 53.442 53.050 0.104 0.000 0.751 376 N CB -0.980 37.549 38.487 0.071 0.000 0.920 376 N HN 0.625 nan 8.380 nan 0.000 0.539 377 I N -3.318 117.352 120.570 0.166 0.000 3.684 377 I HA 0.007 4.184 4.170 0.011 0.000 0.304 377 I C 1.760 177.978 176.117 0.168 0.000 1.278 377 I CA -0.342 61.054 61.300 0.161 0.000 1.272 377 I CB -0.021 38.082 38.000 0.172 0.000 1.029 377 I HN 0.105 nan 8.210 nan 0.000 0.458 378 L N 1.776 123.107 121.223 0.179 0.000 1.978 378 L HA -0.255 4.091 4.340 0.011 0.000 0.218 378 L C 2.632 179.710 176.870 0.347 0.000 1.075 378 L CA 2.176 57.158 54.840 0.237 0.000 0.767 378 L CB -0.951 41.216 42.059 0.180 0.000 0.890 378 L HN 0.480 nan 8.230 nan 0.000 0.434 379 E N -0.998 119.411 120.200 0.348 0.000 2.085 379 E HA -0.245 4.111 4.350 0.011 0.000 0.194 379 E C 1.742 178.378 176.600 0.060 0.000 0.994 379 E CA 1.434 57.962 56.400 0.213 0.000 0.801 379 E CB 0.016 29.788 29.700 0.120 0.000 0.743 379 E HN 0.536 nan 8.360 nan 0.000 0.453 380 D N 0.022 120.461 120.400 0.065 0.000 2.104 380 D HA -0.151 4.496 4.640 0.011 0.000 0.194 380 D C 2.069 178.364 176.300 -0.008 0.000 0.994 380 D CA 1.033 55.036 54.000 0.004 0.000 0.830 380 D CB -0.257 40.555 40.800 0.021 0.000 0.959 380 D HN 0.126 nan 8.370 nan 0.000 0.452 381 V N 1.404 121.376 119.914 0.096 0.000 2.515 381 V HA -0.187 3.940 4.120 0.011 0.000 0.250 381 V C 2.500 178.676 176.094 0.135 0.000 1.058 381 V CA 1.596 64.003 62.300 0.178 0.000 1.064 381 V CB -0.663 31.369 31.823 0.347 0.000 0.675 381 V HN 0.172 nan 8.190 nan 0.000 0.461 382 A N -0.349 122.560 122.820 0.147 0.000 1.898 382 A HA -0.038 4.289 4.320 0.011 0.000 0.216 382 A C 1.533 179.078 177.584 -0.066 0.000 1.181 382 A CA 1.069 53.178 52.037 0.119 0.000 0.620 382 A CB -0.468 18.664 19.000 0.221 0.000 0.819 382 A HN 0.307 nan 8.150 nan 0.000 0.442 386 D N 2.047 122.378 120.400 -0.115 0.000 2.800 386 D HA -0.128 4.519 4.640 0.011 0.000 0.232 386 D C -0.842 175.421 176.300 -0.062 0.000 1.137 386 D CA 0.635 54.575 54.000 -0.099 0.000 0.718 386 D CB -0.529 40.225 40.800 -0.076 0.000 1.084 386 D HN 0.403 nan 8.370 nan 0.000 0.432 387 L N -0.190 121.000 121.223 -0.055 0.000 2.456 387 L HA 0.335 4.682 4.340 0.011 0.000 0.257 387 L C 0.979 177.775 176.870 -0.123 0.000 1.162 387 L CA -0.623 54.204 54.840 -0.023 0.000 0.808 387 L CB 0.485 42.597 42.059 0.088 0.000 1.136 387 L HN 0.018 nan 8.230 nan 0.000 0.466 388 D N 0.439 120.791 120.400 -0.081 0.000 2.435 388 D HA 0.010 4.656 4.640 0.011 0.000 0.230 388 D C 1.045 177.144 176.300 -0.335 0.000 1.215 388 D CA -0.213 53.702 54.000 -0.140 0.000 0.947 388 D CB 0.658 41.438 40.800 -0.033 0.000 1.048 388 D HN 0.586 nan 8.370 nan 0.000 0.512 389 T N 0.548 114.703 114.554 -0.663 0.000 3.194 389 T HA 0.056 4.413 4.350 0.011 0.000 0.251 389 T C 1.437 175.807 174.700 -0.551 0.000 1.132 389 T CA 0.156 61.448 62.100 -1.347 0.000 1.028 389 T CB -0.021 67.963 68.868 -1.473 0.000 0.976 389 T HN 0.260 nan 8.240 nan 0.000 0.535 390 R N 0.331 120.689 120.500 -0.237 0.000 2.246 390 R HA 0.199 4.545 4.340 0.011 0.000 0.199 390 R C 0.857 177.187 176.300 0.050 0.000 0.984 390 R CA 0.437 56.497 56.100 -0.068 0.000 1.015 390 R CB 0.285 30.548 30.300 -0.063 0.000 0.930 390 R HN 0.332 nan 8.270 nan 0.000 0.475 391 T N -0.716 113.904 114.554 0.110 0.000 2.886 391 T HA 0.127 4.483 4.350 0.011 0.000 0.292 391 T C 1.180 176.055 174.700 0.293 0.000 1.012 391 T CA -0.622 61.576 62.100 0.163 0.000 0.982 391 T CB 1.806 70.734 68.868 0.099 0.000 1.018 391 T HN 0.208 nan 8.240 nan 0.000 0.451 392 T N 1.088 115.766 114.554 0.208 0.000 2.821 392 T HA -0.108 4.249 4.350 0.011 0.000 0.267 392 T C 2.161 176.921 174.700 0.100 0.000 1.046 392 T CA 1.642 63.826 62.100 0.141 0.000 1.139 392 T CB -0.775 68.127 68.868 0.057 0.000 0.871 392 T HN 0.699 nan 8.240 nan 0.000 0.454 393 S N 2.342 118.098 115.700 0.093 0.000 2.500 393 S HA -0.106 4.370 4.470 0.011 0.000 0.239 393 S C 2.126 176.778 174.600 0.087 0.000 0.989 393 S CA 1.004 59.245 58.200 0.069 0.000 0.951 393 S CB -0.998 62.234 63.200 0.054 0.000 0.759 393 S HN 0.788 nan 8.310 nan 0.000 0.523 394 S N 1.654 117.443 115.700 0.148 0.000 2.522 394 S HA 0.219 4.695 4.470 0.011 0.000 0.227 394 S C 1.015 175.709 174.600 0.157 0.000 0.986 394 S CA 0.306 58.601 58.200 0.159 0.000 0.929 394 S CB -0.967 62.358 63.200 0.209 0.000 0.769 394 S HN 0.627 nan 8.310 nan 0.000 0.529 395 L N 0.622 121.909 121.223 0.107 0.000 4.001 395 L HA -0.189 4.158 4.340 0.011 0.000 0.413 395 L C 1.733 178.633 176.870 0.051 0.000 1.185 395 L CA 0.794 55.639 54.840 0.009 0.000 0.963 395 L CB -2.546 39.522 42.059 0.015 0.000 1.976 395 L HN 0.746 nan 8.230 nan 0.000 0.939 396 W N 0.170 121.482 121.300 0.021 0.000 2.350 396 W HA -0.191 4.476 4.660 0.011 0.000 0.289 396 W C 1.737 178.275 176.519 0.032 0.000 1.215 396 W CA 1.413 58.773 57.345 0.026 0.000 1.236 396 W CB -0.742 28.730 29.460 0.020 0.000 1.130 396 W HN 0.291 nan 8.180 nan 0.000 0.541 397 K N 1.034 121.084 120.400 -0.583 0.000 2.025 397 K HA -0.148 4.179 4.320 0.011 0.000 0.207 397 K C 1.562 178.042 176.600 -0.201 0.000 1.049 397 K CA 2.276 58.216 56.287 -0.578 0.000 0.933 397 K CB -0.367 31.611 32.500 -0.871 0.000 0.714 397 K HN 0.033 nan 8.250 nan 0.000 0.438 398 D N 0.748 121.047 120.400 -0.167 0.000 2.117 398 D HA -0.134 4.512 4.640 0.011 0.000 0.197 398 D C 1.662 177.961 176.300 -0.003 0.000 0.987 398 D CA 1.237 55.190 54.000 -0.077 0.000 0.829 398 D CB 0.032 40.794 40.800 -0.063 0.000 0.961 398 D HN 0.118 nan 8.370 nan 0.000 0.460 399 K N 0.506 120.933 120.400 0.045 0.000 2.002 399 K HA -0.051 4.276 4.320 0.011 0.000 0.209 399 K C 2.240 178.913 176.600 0.123 0.000 1.048 399 K CA 1.234 57.577 56.287 0.093 0.000 0.930 399 K CB -0.203 32.375 32.500 0.130 0.000 0.714 399 K HN 0.094 nan 8.250 nan 0.000 0.438 400 A N 1.510 124.428 122.820 0.163 0.000 1.902 400 A HA -0.114 4.213 4.320 0.011 0.000 0.217 400 A C 2.384 180.058 177.584 0.150 0.000 1.181 400 A CA 1.818 53.978 52.037 0.205 0.000 0.623 400 A CB -0.754 18.408 19.000 0.271 0.000 0.818 400 A HN 0.345 nan 8.150 nan 0.000 0.443 401 A N -0.448 122.418 122.820 0.077 0.000 1.908 401 A HA -0.074 4.252 4.320 0.011 0.000 0.218 401 A C 2.243 179.839 177.584 0.020 0.000 1.181 401 A CA 1.975 54.027 52.037 0.025 0.000 0.627 401 A CB -1.056 17.920 19.000 -0.040 0.000 0.818 401 A HN 0.421 nan 8.150 nan 0.000 0.445 402 V N 0.285 120.218 119.914 0.031 0.000 2.287 402 V HA -0.235 3.891 4.120 0.011 0.000 0.248 402 V C 2.602 178.726 176.094 0.050 0.000 1.053 402 V CA 2.227 64.548 62.300 0.036 0.000 1.027 402 V CB -0.752 31.102 31.823 0.052 0.000 0.646 402 V HN 0.525 nan 8.190 nan 0.000 0.447 403 E N -0.046 120.214 120.200 0.099 0.000 2.077 403 E HA -0.154 4.203 4.350 0.011 0.000 0.193 403 E C 2.119 178.741 176.600 0.037 0.000 0.989 403 E CA 1.297 57.784 56.400 0.146 0.000 0.800 403 E CB -0.364 29.441 29.700 0.175 0.000 0.746 403 E HN 0.591 nan 8.360 nan 0.000 0.452 404 I N 1.545 122.161 120.570 0.077 0.000 2.179 404 I HA -0.273 3.903 4.170 0.011 0.000 0.242 404 I C 2.150 178.221 176.117 -0.077 0.000 1.088 404 I CA 0.924 62.256 61.300 0.052 0.000 1.357 404 I CB -0.368 37.740 38.000 0.180 0.000 1.051 404 I HN 0.089 nan 8.210 nan 0.000 0.409 405 N N 0.770 119.431 118.700 -0.065 0.000 2.104 405 N HA -0.197 4.550 4.740 0.011 0.000 0.190 405 N C 1.925 177.373 175.510 -0.104 0.000 1.024 405 N CA 1.293 54.285 53.050 -0.096 0.000 0.853 405 N CB -0.221 38.221 38.487 -0.075 0.000 1.008 405 N HN 0.206 nan 8.380 nan 0.000 0.424 406 L N 1.517 122.672 121.223 -0.114 0.000 2.046 406 L HA -0.055 4.292 4.340 0.011 0.000 0.208 406 L C 2.280 178.993 176.870 -0.262 0.000 1.077 406 L CA 1.461 56.196 54.840 -0.176 0.000 0.747 406 L CB -0.799 41.122 42.059 -0.229 0.000 0.896 406 L HN 0.061 nan 8.230 nan 0.000 0.432 407 A N -1.145 121.452 122.820 -0.372 0.000 1.908 407 A HA -0.160 4.167 4.320 0.011 0.000 0.218 407 A C 2.262 179.756 177.584 -0.150 0.000 1.181 407 A CA 2.056 53.837 52.037 -0.426 0.000 0.627 407 A CB -1.125 17.284 19.000 -0.987 0.000 0.818 407 A HN 0.308 nan 8.150 nan 0.000 0.445 408 V N 0.031 119.871 119.914 -0.122 0.000 2.261 408 V HA -0.284 3.843 4.120 0.011 0.000 0.246 408 V C 2.586 178.677 176.094 -0.005 0.000 1.047 408 V CA 2.082 64.356 62.300 -0.043 0.000 1.015 408 V CB -0.837 30.877 31.823 -0.182 0.000 0.642 408 V HN 0.576 nan 8.190 nan 0.000 0.446 409 L N -0.502 120.682 121.223 -0.065 0.000 2.012 409 L HA -0.254 4.092 4.340 0.011 0.000 0.210 409 L C 2.641 179.533 176.870 0.037 0.000 1.073 409 L CA 2.279 57.102 54.840 -0.029 0.000 0.748 409 L CB -0.801 41.238 42.059 -0.033 0.000 0.891 409 L HN 0.506 nan 8.230 nan 0.000 0.431 410 H N -0.493 118.528 119.070 -0.082 0.000 2.353 410 H HA -0.136 4.427 4.556 0.012 0.000 0.300 410 H C 2.321 177.635 175.328 -0.024 0.000 1.090 410 H CA 1.954 57.950 56.048 -0.087 0.000 1.327 410 H CB 0.008 29.656 29.762 -0.191 0.000 1.383 410 H HN 0.159 nan 8.280 nan 0.000 0.508 411 S N -0.445 115.173 115.700 -0.136 0.000 2.368 411 S HA -0.108 4.368 4.470 0.011 0.000 0.224 411 S C 2.001 176.550 174.600 -0.084 0.000 1.029 411 S CA 1.219 59.323 58.200 -0.161 0.000 0.988 411 S CB -0.520 62.684 63.200 0.008 0.000 0.838 411 S HN 0.382 nan 8.310 nan 0.000 0.462 412 F N 1.943 121.819 119.950 -0.124 0.000 2.134 412 F HA -0.156 4.377 4.527 0.010 0.000 0.299 412 F C 2.803 178.544 175.800 -0.099 0.000 1.097 412 F CA 1.240 59.195 58.000 -0.075 0.000 1.264 412 F CB -0.315 38.665 39.000 -0.033 0.000 1.001 412 F HN 0.203 nan 8.300 nan 0.000 0.479 413 Q N 0.036 119.873 119.800 0.062 0.000 2.084 413 Q HA -0.224 4.123 4.340 0.011 0.000 0.202 413 Q C 2.329 178.273 176.000 -0.094 0.000 0.978 413 Q CA 1.505 57.295 55.803 -0.021 0.000 0.844 413 Q CB -0.351 28.371 28.738 -0.027 0.000 0.898 413 Q HN 0.482 nan 8.270 nan 0.000 0.426 414 L N 0.043 121.147 121.223 -0.198 0.000 2.017 414 L HA -0.149 4.198 4.340 0.011 0.000 0.208 414 L C 1.956 178.740 176.870 -0.144 0.000 1.073 414 L CA 1.199 55.909 54.840 -0.215 0.000 0.745 414 L CB -0.245 41.591 42.059 -0.371 0.000 0.894 414 L HN 0.188 nan 8.230 nan 0.000 0.432 415 A N -0.964 121.764 122.820 -0.154 0.000 2.235 415 A HA -0.068 4.259 4.320 0.011 0.000 0.208 415 A C 0.987 178.507 177.584 -0.107 0.000 1.172 415 A CA 0.245 52.197 52.037 -0.141 0.000 0.786 415 A CB -0.368 18.508 19.000 -0.207 0.000 0.804 415 A HN 0.504 nan 8.150 nan 0.000 0.479 416 K N -1.214 119.138 120.400 -0.079 0.000 3.148 416 K HA -0.130 4.196 4.320 0.011 0.000 0.267 416 K C -0.813 175.764 176.600 -0.039 0.000 0.996 416 K CA 0.657 56.912 56.287 -0.053 0.000 0.737 416 K CB -1.931 30.537 32.500 -0.053 0.000 1.308 416 K HN 0.252 nan 8.250 nan 0.000 0.470 417 V N 1.134 121.040 119.914 -0.012 0.000 2.459 417 V HA 0.153 4.280 4.120 0.011 0.000 0.295 417 V C 0.715 176.909 176.094 0.166 0.000 1.029 417 V CA -0.719 61.611 62.300 0.050 0.000 0.874 417 V CB 1.991 33.779 31.823 -0.059 0.000 0.985 417 V HN 0.247 nan 8.190 nan 0.000 0.438 418 T N 6.416 121.021 114.554 0.085 0.000 2.934 418 T HA 0.395 4.751 4.350 0.011 0.000 0.306 418 T C -0.240 174.516 174.700 0.094 0.000 1.042 418 T CA 0.894 62.961 62.100 -0.054 0.000 1.145 418 T CB 0.067 68.768 68.868 -0.279 0.000 0.982 418 T HN 0.575 nan 8.240 nan 0.000 0.544 419 I N 2.238 122.790 120.570 -0.030 0.000 2.882 419 I HA 0.601 4.778 4.170 0.011 0.000 0.298 419 I C -1.671 174.449 176.117 0.006 0.000 1.462 419 I CA -0.944 60.374 61.300 0.031 0.000 1.000 419 I CB 1.912 39.845 38.000 -0.111 0.000 1.340 419 I HN 0.444 nan 8.210 nan 0.000 0.462 420 V N 5.176 125.161 119.914 0.119 0.000 2.638 420 V HA 0.469 4.595 4.120 0.011 0.000 0.306 420 V C -1.100 175.040 176.094 0.077 0.000 1.052 420 V CA -0.289 62.083 62.300 0.119 0.000 0.885 420 V CB 2.150 34.135 31.823 0.270 0.000 0.999 420 V HN 0.876 nan 8.190 nan 0.000 0.424 421 D N 4.167 124.589 120.400 0.036 0.000 2.358 421 D HA 0.140 4.787 4.640 0.011 0.000 0.244 421 D C 1.294 177.583 176.300 -0.018 0.000 1.163 421 D CA 0.240 54.246 54.000 0.011 0.000 0.945 421 D CB 0.429 41.211 40.800 -0.030 0.000 1.152 421 D HN 0.737 nan 8.370 nan 0.000 0.451 422 H N -0.140 118.853 119.070 -0.129 0.000 2.489 422 H HA -0.132 4.431 4.556 0.011 0.000 0.293 422 H C 0.921 176.126 175.328 -0.205 0.000 1.066 422 H CA 1.264 57.196 56.048 -0.193 0.000 1.305 422 H CB -0.521 29.069 29.762 -0.286 0.000 1.386 422 H HN 0.525 nan 8.280 nan 0.000 0.551 423 H N 1.010 119.856 119.070 -0.374 0.000 2.343 423 H HA 0.177 4.740 4.556 0.011 0.000 0.303 423 H C 2.482 177.779 175.328 -0.051 0.000 1.068 423 H CA 1.248 57.179 56.048 -0.196 0.000 1.359 423 H CB -0.183 29.434 29.762 -0.243 0.000 1.402 423 H HN 0.510 nan 8.280 nan 0.000 0.515 424 A N 1.366 124.229 122.820 0.072 0.000 1.898 424 A HA -0.041 4.286 4.320 0.011 0.000 0.216 424 A C 2.674 180.327 177.584 0.115 0.000 1.181 424 A CA 1.590 53.679 52.037 0.087 0.000 0.620 424 A CB -0.747 18.296 19.000 0.072 0.000 0.819 424 A HN 0.413 nan 8.150 nan 0.000 0.442 425 A N -0.167 122.720 122.820 0.112 0.000 1.902 425 A HA -0.105 4.222 4.320 0.011 0.000 0.217 425 A C 2.447 180.129 177.584 0.164 0.000 1.181 425 A CA 2.557 54.681 52.037 0.145 0.000 0.623 425 A CB -1.355 17.717 19.000 0.121 0.000 0.818 425 A HN 0.733 nan 8.150 nan 0.000 0.443 426 T N -2.953 111.679 114.554 0.130 0.000 2.857 426 T HA -0.058 4.299 4.350 0.011 0.000 0.266 426 T C 1.704 176.537 174.700 0.222 0.000 1.048 426 T CA 1.299 63.504 62.100 0.175 0.000 1.139 426 T CB -0.686 68.249 68.868 0.112 0.000 0.874 426 T HN 0.034 nan 8.240 nan 0.000 0.455 427 V N 2.761 122.776 119.914 0.169 0.000 2.343 427 V HA -0.169 3.958 4.120 0.011 0.000 0.247 427 V C 3.222 179.407 176.094 0.152 0.000 1.051 427 V CA 2.161 64.550 62.300 0.148 0.000 1.036 427 V CB -0.864 31.026 31.823 0.113 0.000 0.654 427 V HN 0.802 nan 8.190 nan 0.000 0.451 428 S N -0.367 115.433 115.700 0.167 0.000 2.399 428 S HA -0.226 4.251 4.470 0.011 0.000 0.231 428 S C 1.960 176.687 174.600 0.211 0.000 1.022 428 S CA 1.590 59.890 58.200 0.167 0.000 0.983 428 S CB -0.677 62.628 63.200 0.176 0.000 0.803 428 S HN 0.533 nan 8.310 nan 0.000 0.480 429 F N 1.996 122.010 119.950 0.107 0.000 2.259 429 F HA 0.172 4.706 4.527 0.010 0.000 0.298 429 F C 2.170 178.060 175.800 0.149 0.000 1.088 429 F CA 1.009 59.085 58.000 0.127 0.000 1.358 429 F CB -0.299 38.753 39.000 0.087 0.000 1.040 429 F HN 0.122 nan 8.300 nan 0.000 0.505 430 M N 0.056 119.712 119.600 0.094 0.000 2.175 430 M HA -0.150 4.336 4.480 0.011 0.000 0.264 430 M C 2.186 178.448 176.300 -0.063 0.000 1.063 430 M CA 1.376 56.676 55.300 -0.001 0.000 1.119 430 M CB -1.176 31.479 32.600 0.091 0.000 1.377 430 M HN 0.066 nan 8.290 nan 0.000 0.415 431 K N -0.050 120.348 120.400 -0.003 0.000 2.057 431 K HA -0.208 4.119 4.320 0.011 0.000 0.207 431 K C 1.970 178.538 176.600 -0.053 0.000 1.049 431 K CA 1.841 58.123 56.287 -0.008 0.000 0.931 431 K CB -0.718 31.804 32.500 0.037 0.000 0.714 431 K HN 0.384 nan 8.250 nan 0.000 0.440 432 H N 0.050 119.029 119.070 -0.151 0.000 2.352 432 H HA -0.033 4.530 4.556 0.011 0.000 0.299 432 H C 1.748 176.908 175.328 -0.280 0.000 1.097 432 H CA 2.244 58.178 56.048 -0.191 0.000 1.311 432 H CB -0.202 29.426 29.762 -0.223 0.000 1.377 432 H HN 0.179 nan 8.280 nan 0.000 0.504 433 L N 0.030 120.954 121.223 -0.499 0.000 2.042 433 L HA -0.200 4.147 4.340 0.011 0.000 0.210 433 L C 2.083 178.787 176.870 -0.278 0.000 1.076 433 L CA 1.539 56.117 54.840 -0.436 0.000 0.749 433 L CB -0.399 41.462 42.059 -0.329 0.000 0.893 433 L HN 0.396 nan 8.230 nan 0.000 0.432 434 D N -0.183 120.101 120.400 -0.195 0.000 2.097 434 D HA -0.157 4.490 4.640 0.011 0.000 0.195 434 D C 1.941 178.160 176.300 -0.135 0.000 0.989 434 D CA 1.035 54.959 54.000 -0.126 0.000 0.827 434 D CB -0.399 40.354 40.800 -0.078 0.000 0.966 434 D HN 0.281 nan 8.370 nan 0.000 0.456 435 N N 1.101 119.706 118.700 -0.159 0.000 2.069 435 N HA -0.136 4.610 4.740 0.011 0.000 0.191 435 N C 1.629 177.045 175.510 -0.157 0.000 1.031 435 N CA 0.851 53.825 53.050 -0.126 0.000 0.852 435 N CB -0.249 38.184 38.487 -0.089 0.000 1.018 435 N HN 0.278 nan 8.380 nan 0.000 0.423 436 E N 0.660 120.684 120.200 -0.293 0.000 2.150 436 E HA -0.156 4.200 4.350 0.011 0.000 0.193 436 E C 1.900 178.402 176.600 -0.163 0.000 0.985 436 E CA 0.541 56.782 56.400 -0.265 0.000 0.814 436 E CB -0.149 29.294 29.700 -0.428 0.000 0.752 436 E HN 0.332 nan 8.360 nan 0.000 0.466 437 Q N 1.613 121.322 119.800 -0.151 0.000 2.061 437 Q HA -0.150 4.197 4.340 0.011 0.000 0.204 437 Q C 1.824 177.775 176.000 -0.081 0.000 0.984 437 Q CA 1.809 57.553 55.803 -0.099 0.000 0.846 437 Q CB -0.011 28.675 28.738 -0.085 0.000 0.902 437 Q HN 0.142 nan 8.270 nan 0.000 0.421 438 K N -0.740 119.614 120.400 -0.077 0.000 2.025 438 K HA -0.014 4.312 4.320 0.011 0.000 0.207 438 K C 2.052 178.621 176.600 -0.052 0.000 1.049 438 K CA 1.159 57.411 56.287 -0.057 0.000 0.933 438 K CB -0.272 32.200 32.500 -0.047 0.000 0.714 438 K HN 0.253 nan 8.250 nan 0.000 0.438 439 A N 1.144 123.933 122.820 -0.052 0.000 1.968 439 A HA -0.079 4.247 4.320 0.011 0.000 0.217 439 A C 1.725 179.283 177.584 -0.043 0.000 1.169 439 A CA 1.210 53.228 52.037 -0.032 0.000 0.638 439 A CB -0.025 18.973 19.000 -0.002 0.000 0.812 439 A HN 0.189 nan 8.150 nan 0.000 0.446 440 R N -2.824 117.638 120.500 -0.064 0.000 2.539 440 R HA 0.250 4.596 4.340 0.011 0.000 0.342 440 R C 0.816 177.074 176.300 -0.069 0.000 0.941 440 R CA 0.498 56.561 56.100 -0.061 0.000 1.146 440 R CB 0.623 30.883 30.300 -0.066 0.000 1.541 440 R HN 0.690 nan 8.270 nan 0.000 0.525 441 G N 1.061 109.814 108.800 -0.078 0.000 2.160 441 G HA2 -0.175 3.792 3.960 0.011 0.000 0.244 441 G HA3 -0.175 3.792 3.960 0.011 0.000 0.244 441 G C 0.221 175.081 174.900 -0.066 0.000 1.022 441 G CA 0.150 45.193 45.100 -0.095 0.000 0.741 441 G HN 0.735 nan 8.290 nan 0.000 0.508 442 G N -2.450 106.327 108.800 -0.040 0.000 2.356 442 G HA2 0.535 4.501 3.960 0.011 0.000 0.300 442 G HA3 0.535 4.501 3.960 0.011 0.000 0.300 442 G C -0.774 174.141 174.900 0.025 0.000 1.331 442 G CA 0.402 45.516 45.100 0.023 0.000 0.905 442 G HN 1.987 nan 8.290 nan 0.000 0.587 443 C N 2.047 121.392 119.300 0.076 0.000 2.833 443 C HA 0.712 5.178 4.460 0.011 0.000 0.383 443 C C -2.559 172.413 174.990 -0.030 0.000 1.058 443 C CA -1.158 57.864 59.018 0.006 0.000 1.259 443 C CB 1.272 28.962 27.740 -0.084 0.000 1.726 443 C HN 0.721 nan 8.230 nan 0.000 0.484 444 P HA 0.402 nan 4.420 nan 0.000 0.271 444 P C -0.647 176.540 177.300 -0.187 0.000 1.226 444 P CA 0.583 63.281 63.100 -0.671 0.000 0.765 444 P CB 1.093 32.159 31.700 -1.056 0.000 0.835 445 A N 2.734 125.510 122.820 -0.074 0.000 2.488 445 A HA 0.403 4.729 4.320 0.011 0.000 0.298 445 A C -1.013 176.619 177.584 0.080 0.000 1.044 445 A CA -0.573 51.517 52.037 0.089 0.000 0.693 445 A CB 1.299 20.485 19.000 0.310 0.000 1.272 445 A HN 0.447 nan 8.150 nan 0.000 0.402 446 D N 2.011 122.447 120.400 0.060 0.000 2.428 446 D HA 0.127 4.774 4.640 0.011 0.000 0.221 446 D C 0.771 177.203 176.300 0.219 0.000 1.123 446 D CA -0.437 53.634 54.000 0.117 0.000 0.869 446 D CB 0.399 41.207 40.800 0.014 0.000 1.032 446 D HN 0.612 nan 8.370 nan 0.000 0.506 447 W N 4.273 125.615 121.300 0.070 0.000 2.318 447 W HA -0.269 4.398 4.660 0.011 0.000 0.313 447 W C 1.974 178.532 176.519 0.066 0.000 1.221 447 W CA 2.215 59.592 57.345 0.053 0.000 1.266 447 W CB 0.034 29.502 29.460 0.014 0.000 1.150 447 W HN 0.562 nan 8.180 nan 0.000 0.496 448 A N -1.189 121.924 122.820 0.488 0.000 2.024 448 A HA -0.211 4.115 4.320 0.011 0.000 0.220 448 A C 1.508 179.158 177.584 0.109 0.000 1.164 448 A CA 1.684 53.921 52.037 0.334 0.000 0.643 448 A CB -1.265 17.957 19.000 0.370 0.000 0.806 448 A HN 0.546 nan 8.150 nan 0.000 0.451 449 W N -0.893 120.379 121.300 -0.046 0.000 2.630 449 W HA 0.178 4.845 4.660 0.011 0.000 0.271 449 W C 1.908 178.309 176.519 -0.195 0.000 1.244 449 W CA 0.003 57.294 57.345 -0.090 0.000 1.353 449 W CB -0.021 29.412 29.460 -0.045 0.000 1.080 449 W HN 0.136 nan 8.180 nan 0.000 0.594 450 I N -0.126 120.404 120.570 -0.067 0.000 2.286 450 I HA -0.089 4.088 4.170 0.011 0.000 0.245 450 I C 0.699 176.619 176.117 -0.329 0.000 1.104 450 I CA 0.815 61.947 61.300 -0.281 0.000 1.397 450 I CB -1.529 36.237 38.000 -0.389 0.000 1.072 450 I HN -0.423 nan 8.210 nan 0.000 0.417 451 V N 3.964 123.585 119.914 -0.489 0.000 2.529 451 V HA 0.042 4.168 4.120 0.011 0.000 0.292 451 V C -1.910 174.002 176.094 -0.304 0.000 1.028 451 V CA -0.905 61.101 62.300 -0.490 0.000 1.074 451 V CB 0.005 31.290 31.823 -0.897 0.000 0.958 451 V HN 0.132 nan 8.190 nan 0.000 0.481 452 P HA 0.132 nan 4.420 nan 0.000 0.270 452 P C -1.730 175.435 177.300 -0.226 0.000 1.223 452 P CA -1.158 61.814 63.100 -0.212 0.000 0.785 452 P CB 0.077 31.662 31.700 -0.191 0.000 0.923 453 P HA -0.047 nan 4.420 nan 0.000 0.223 453 P C 0.270 177.447 177.300 -0.205 0.000 1.151 453 P CA 1.343 64.314 63.100 -0.215 0.000 0.787 453 P CB 0.011 31.578 31.700 -0.223 0.000 0.788 454 I N -6.592 113.810 120.570 -0.280 0.000 2.892 454 I HA 0.467 4.644 4.170 0.011 0.000 0.306 454 I C 0.107 176.089 176.117 -0.224 0.000 1.078 454 I CA -1.253 59.899 61.300 -0.246 0.000 1.032 454 I CB 1.889 39.719 38.000 -0.283 0.000 1.229 454 I HN -0.390 nan 8.210 nan 0.000 0.435 455 S N 2.018 117.651 115.700 -0.112 0.000 3.533 455 S HA -0.205 4.271 4.470 0.011 0.000 0.347 455 S C 1.396 175.964 174.600 -0.053 0.000 1.101 455 S CA 0.804 58.986 58.200 -0.031 0.000 1.009 455 S CB -1.796 61.474 63.200 0.116 0.000 0.916 455 S HN 1.267 nan 8.310 nan 0.000 0.496 456 G N 2.371 111.110 108.800 -0.101 0.000 2.681 456 G HA2 -0.360 3.607 3.960 0.011 0.000 0.220 456 G HA3 -0.360 3.607 3.960 0.011 0.000 0.220 456 G C 1.450 176.206 174.900 -0.240 0.000 1.210 456 G CA 1.690 46.738 45.100 -0.087 0.000 0.783 456 G HN 1.324 nan 8.290 nan 0.000 0.609 457 S N 0.329 115.591 115.700 -0.731 0.000 2.555 457 S HA 0.177 4.654 4.470 0.011 0.000 0.230 457 S C 2.099 176.601 174.600 -0.163 0.000 0.978 457 S CA 0.647 58.219 58.200 -1.047 0.000 0.934 457 S CB -0.153 62.291 63.200 -1.260 0.000 0.766 457 S HN 0.329 nan 8.310 nan 0.000 0.533 458 L N 1.912 123.107 121.223 -0.046 0.000 2.478 458 L HA 0.105 4.451 4.340 0.011 0.000 0.223 458 L C 1.316 178.310 176.870 0.207 0.000 1.140 458 L CA 0.648 55.557 54.840 0.116 0.000 0.842 458 L CB -0.918 41.243 42.059 0.169 0.000 0.953 458 L HN 0.505 nan 8.230 nan 0.000 0.452 459 T N -4.267 110.392 114.554 0.176 0.000 2.929 459 T HA 0.298 4.654 4.350 0.011 0.000 0.284 459 T C -1.645 173.218 174.700 0.272 0.000 1.014 459 T CA -2.022 60.203 62.100 0.208 0.000 1.051 459 T CB 1.889 70.828 68.868 0.120 0.000 1.028 459 T HN -0.193 nan 8.240 nan 0.000 0.485 460 P HA -0.101 nan 4.420 nan 0.000 0.218 460 P C 1.820 179.321 177.300 0.335 0.000 1.149 460 P CA 1.150 64.450 63.100 0.332 0.000 0.817 460 P CB -0.354 31.484 31.700 0.231 0.000 0.785 461 V N -3.551 116.508 119.914 0.242 0.000 2.594 461 V HA -0.198 3.928 4.120 0.011 0.000 0.253 461 V C 2.393 178.585 176.094 0.162 0.000 1.069 461 V CA 1.255 63.673 62.300 0.197 0.000 1.082 461 V CB -2.272 29.604 31.823 0.089 0.000 0.680 461 V HN -0.103 nan 8.190 nan 0.000 0.469 462 F N 1.800 121.714 119.950 -0.060 0.000 2.161 462 F HA -0.178 4.355 4.527 0.011 0.000 0.300 462 F C 2.429 178.340 175.800 0.184 0.000 1.089 462 F CA 2.250 60.222 58.000 -0.048 0.000 1.282 462 F CB -0.228 38.608 39.000 -0.273 0.000 1.010 462 F HN 0.287 nan 8.300 nan 0.000 0.485 463 H N -0.952 118.470 119.070 0.587 0.000 2.539 463 H HA 0.112 4.674 4.556 0.011 0.000 0.267 463 H C 0.231 175.818 175.328 0.433 0.000 0.982 463 H CA 0.184 56.527 56.048 0.492 0.000 1.146 463 H CB -0.189 29.837 29.762 0.440 0.000 1.382 463 H HN 0.254 nan 8.280 nan 0.000 0.577 464 Q N 2.034 122.120 119.800 0.478 0.000 2.368 464 Q HA 0.156 4.502 4.340 0.011 0.000 0.256 464 Q C -0.567 175.677 176.000 0.406 0.000 0.980 464 Q CA -0.375 55.660 55.803 0.388 0.000 0.887 464 Q CB 0.657 29.589 28.738 0.323 0.000 1.221 464 Q HN 0.233 nan 8.270 nan 0.000 0.458 465 E N 3.367 123.749 120.200 0.303 0.000 2.398 465 E HA 0.225 4.582 4.350 0.011 0.000 0.263 465 E C -0.483 176.253 176.600 0.227 0.000 1.046 465 E CA 0.365 56.892 56.400 0.211 0.000 0.908 465 E CB 0.777 30.583 29.700 0.178 0.000 0.963 465 E HN 0.600 nan 8.360 nan 0.000 0.431 466 M N 1.507 121.241 119.600 0.225 0.000 2.501 466 M HA 0.364 4.850 4.480 0.011 0.000 0.293 466 M C -1.219 175.191 176.300 0.182 0.000 1.192 466 M CA -1.005 54.437 55.300 0.237 0.000 0.886 466 M CB 2.383 35.184 32.600 0.336 0.000 1.710 466 M HN 0.154 nan 8.290 nan 0.000 0.457 467 V N 1.628 121.655 119.914 0.189 0.000 2.398 467 V HA 0.404 4.530 4.120 0.011 0.000 0.286 467 V C -0.553 175.640 176.094 0.166 0.000 1.026 467 V CA -0.719 61.721 62.300 0.234 0.000 0.868 467 V CB 1.499 33.537 31.823 0.358 0.000 0.982 467 V HN 0.874 nan 8.190 nan 0.000 0.443 468 N N 3.638 122.430 118.700 0.152 0.000 2.372 468 N HA 0.689 5.436 4.740 0.011 0.000 0.291 468 N C -1.619 173.957 175.510 0.110 0.000 1.024 468 N CA -0.421 52.629 53.050 -0.001 0.000 0.873 468 N CB 1.649 40.158 38.487 0.037 0.000 1.206 468 N HN 0.740 nan 8.380 nan 0.000 0.486 469 Y N 0.822 121.142 120.300 0.032 0.000 2.677 469 Y HA 0.491 5.047 4.550 0.011 0.000 0.334 469 Y C -1.388 174.513 175.900 0.002 0.000 1.196 469 Y CA -1.167 56.945 58.100 0.020 0.000 1.059 469 Y CB 0.731 39.208 38.460 0.029 0.000 1.315 469 Y HN 0.176 nan 8.280 nan 0.000 0.455 470 I N 3.492 124.164 120.570 0.169 0.000 2.315 470 I HA 0.403 4.580 4.170 0.011 0.000 0.291 470 I C -0.612 175.579 176.117 0.125 0.000 1.006 470 I CA -0.401 60.941 61.300 0.070 0.000 1.265 470 I CB 0.960 38.980 38.000 0.035 0.000 1.387 470 I HN 0.442 nan 8.210 nan 0.000 0.475 471 L N 4.832 126.099 121.223 0.073 0.000 2.313 471 L HA 0.616 4.962 4.340 0.011 0.000 0.268 471 L C -0.025 176.850 176.870 0.008 0.000 1.010 471 L CA -0.582 54.304 54.840 0.077 0.000 0.814 471 L CB 2.071 44.178 42.059 0.080 0.000 1.304 471 L HN 0.520 nan 8.230 nan 0.000 0.441 472 S N 0.770 116.481 115.700 0.018 0.000 2.536 472 S HA 0.624 5.101 4.470 0.011 0.000 0.287 472 S C -2.673 171.942 174.600 0.025 0.000 1.101 472 S CA -1.432 56.763 58.200 -0.008 0.000 0.950 472 S CB 2.027 65.237 63.200 0.017 0.000 1.056 472 S HN 0.212 nan 8.310 nan 0.000 0.481 473 P HA 0.343 nan 4.420 nan 0.000 0.266 473 P C -1.235 175.934 177.300 -0.219 0.000 1.186 473 P CA 0.130 63.132 63.100 -0.163 0.000 0.767 473 P CB 0.442 31.994 31.700 -0.246 0.000 0.820 474 A N 1.947 124.602 122.820 -0.275 0.000 2.606 474 A HA 0.705 5.032 4.320 0.011 0.000 0.293 474 A C -1.576 175.795 177.584 -0.356 0.000 1.082 474 A CA -0.527 51.348 52.037 -0.270 0.000 0.685 474 A CB 0.886 19.805 19.000 -0.135 0.000 1.284 474 A HN 0.346 nan 8.150 nan 0.000 0.408 475 F N 0.940 120.806 119.950 -0.140 0.000 2.420 475 F HA 0.659 5.192 4.527 0.010 0.000 0.342 475 F C 0.927 176.615 175.800 -0.186 0.000 1.113 475 F CA 0.012 57.932 58.000 -0.132 0.000 1.059 475 F CB 1.832 40.727 39.000 -0.175 0.000 1.128 475 F HN 0.537 nan 8.300 nan 0.000 0.475 476 R N 1.864 122.386 120.500 0.036 0.000 2.837 476 R HA 0.456 4.803 4.340 0.011 0.000 0.271 476 R C -1.544 174.724 176.300 -0.053 0.000 0.993 476 R CA -1.227 54.813 56.100 -0.100 0.000 0.931 476 R CB 1.693 31.970 30.300 -0.039 0.000 1.206 476 R HN 0.400 nan 8.270 nan 0.000 0.474 477 Y N 1.428 121.743 120.300 0.024 0.000 2.314 477 Y HA 0.122 4.678 4.550 0.011 0.000 0.334 477 Y C 0.667 176.561 175.900 -0.009 0.000 1.266 477 Y CA -0.106 57.999 58.100 0.009 0.000 1.391 477 Y CB 0.727 39.181 38.460 -0.010 0.000 1.306 477 Y HN 0.454 nan 8.280 nan 0.000 0.558 478 Q N 1.046 120.933 119.800 0.145 0.000 2.416 478 Q HA 0.652 4.999 4.340 0.011 0.000 0.281 478 Q C -3.053 172.913 176.000 -0.056 0.000 1.067 478 Q CA -2.438 53.383 55.803 0.030 0.000 0.809 478 Q CB 1.707 30.455 28.738 0.015 0.000 1.418 478 Q HN 0.304 nan 8.270 nan 0.000 0.411 479 P HA 0.066 nan 4.420 nan 0.000 0.269 479 P C -0.920 176.154 177.300 -0.378 0.000 1.209 479 P CA -0.019 62.949 63.100 -0.219 0.000 0.776 479 P CB 0.395 31.979 31.700 -0.194 0.000 0.876 480 D N 3.393 123.432 120.400 -0.602 0.000 2.443 480 D HA -0.014 4.633 4.640 0.011 0.000 0.239 480 D C -1.089 174.560 176.300 -1.086 0.000 1.136 480 D CA -0.743 52.593 54.000 -1.107 0.000 0.879 480 D CB 0.427 40.055 40.800 -1.952 0.000 1.195 480 D HN 0.305 nan 8.370 nan 0.000 0.443 481 P HA -0.070 nan 4.420 nan 0.000 0.230 481 P C 0.140 177.038 177.300 -0.670 0.000 1.158 481 P CA 0.695 63.351 63.100 -0.740 0.000 0.769 481 P CB 0.095 31.379 31.700 -0.693 0.000 0.807 482 W N 0.000 120.884 121.300 -0.693 0.000 2.388 482 W HA 0.000 4.666 4.660 0.010 0.000 0.303 482 W CA 0.000 57.094 57.345 -0.418 0.000 1.226 482 W CB 0.000 29.195 29.460 -0.441 0.000 1.126 482 W HN 0.000 nan 8.180 nan 0.000 0.535