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 3kke_1_A DATA FIRST_RESID 63 DATA SEQUENCE TIGLIVPDVN NAVFADMFSG VQMAASGHST DVLLGQIDAP PRGTQQLSRL DATA SEQUENCE VSEGRVDGVL LQRREDFDDD MLAAVLEGVP AVTINSRVPG RVGSVILDDQ DATA SEQUENCE KGGGIATEHL ITLGHSRIAF ISGTAIHDTA QRRKEGYLET LASAGLRSEA DATA SEQUENCE AWVVDAGWEA DAGSAALNTL YRGANLGKPD GPTAVVVASV NAAVGALSTA DATA SEQUENCE LRLGLRVPED LSIVGINTTW VSDTVYPALT TVRLPLQRLG EVAADVLMEH DATA SEQUENCE LGGRALTDTV VTQPTPELLV RETTAPPT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 63 T HA 0.000 nan 4.350 nan 0.000 0.228 63 T C 0.000 174.712 174.700 0.019 0.000 1.109 63 T CA 0.000 62.112 62.100 0.020 0.000 1.349 63 T CB 0.000 68.883 68.868 0.025 0.000 0.612 64 I N -0.194 120.391 120.570 0.025 0.000 2.740 64 I HA 0.958 5.128 4.170 -0.000 0.000 0.303 64 I C 0.159 176.305 176.117 0.047 0.000 1.044 64 I CA -1.380 59.938 61.300 0.029 0.000 1.064 64 I CB 2.153 40.164 38.000 0.018 0.000 1.249 64 I HN 0.964 nan 8.210 nan 0.000 0.433 65 G N 4.234 113.064 108.800 0.050 0.000 2.372 65 G HA2 0.572 4.531 3.960 -0.000 0.000 0.323 65 G HA3 0.572 4.531 3.960 -0.000 0.000 0.323 65 G C -1.400 173.545 174.900 0.075 0.000 1.152 65 G CA -0.501 44.636 45.100 0.062 0.000 0.906 65 G HN 0.553 nan 8.290 nan 0.000 0.460 66 L N 4.356 125.643 121.223 0.107 0.000 2.277 66 L HA 0.519 4.858 4.340 -0.000 0.000 0.284 66 L C -0.771 176.170 176.870 0.119 0.000 1.028 66 L CA -0.934 53.985 54.840 0.132 0.000 0.835 66 L CB 0.907 43.092 42.059 0.211 0.000 1.215 66 L HN 0.262 nan 8.230 nan 0.000 0.425 67 I N 6.856 127.475 120.570 0.082 0.000 2.321 67 I HA 0.454 4.624 4.170 -0.000 0.000 0.291 67 I C 0.080 176.222 176.117 0.041 0.000 0.998 67 I CA -0.482 60.845 61.300 0.045 0.000 1.227 67 I CB 1.361 39.369 38.000 0.014 0.000 1.368 67 I HN 0.443 nan 8.210 nan 0.000 0.466 68 V N 5.389 125.320 119.914 0.027 0.000 3.001 68 V HA 0.626 4.746 4.120 -0.000 0.000 0.314 68 V C -2.439 173.627 176.094 -0.047 0.000 1.099 68 V CA -1.734 60.582 62.300 0.028 0.000 0.989 68 V CB 2.018 33.894 31.823 0.088 0.000 1.040 68 V HN 0.359 nan 8.190 nan 0.000 0.434 69 P HA 0.104 nan 4.420 nan 0.000 0.216 69 P C -0.102 177.161 177.300 -0.062 0.000 1.153 69 P CA 1.311 64.378 63.100 -0.054 0.000 0.844 69 P CB 0.246 31.956 31.700 0.017 0.000 0.787 70 D N -2.188 118.161 120.400 -0.085 0.000 2.706 70 D HA 0.037 4.677 4.640 -0.000 0.000 0.225 70 D C 0.585 176.708 176.300 -0.296 0.000 1.241 70 D CA -0.366 53.545 54.000 -0.150 0.000 0.784 70 D CB 1.899 42.648 40.800 -0.085 0.000 1.521 70 D HN -0.153 nan 8.370 nan 0.000 0.461 71 V N 1.179 120.808 119.914 -0.474 0.000 3.380 71 V HA 0.079 4.199 4.120 -0.000 0.000 0.268 71 V C 1.307 177.125 176.094 -0.460 0.000 1.168 71 V CA 0.846 62.586 62.300 -0.934 0.000 1.156 71 V CB -0.405 30.834 31.823 -0.973 0.000 0.785 71 V HN 0.389 nan 8.190 nan 0.000 0.487 72 N N 2.005 120.579 118.700 -0.210 0.000 2.512 72 N HA -0.053 4.687 4.740 -0.000 0.000 0.183 72 N C 0.900 176.403 175.510 -0.011 0.000 1.073 72 N CA 0.495 53.505 53.050 -0.066 0.000 0.911 72 N CB -0.601 37.863 38.487 -0.039 0.000 0.964 72 N HN 0.792 nan 8.380 nan 0.000 0.447 73 N N 1.078 119.770 118.700 -0.014 0.000 2.407 73 N HA -0.082 4.658 4.740 -0.000 0.000 0.250 73 N C 1.023 176.571 175.510 0.063 0.000 1.236 73 N CA 0.481 53.555 53.050 0.039 0.000 0.879 73 N CB 1.033 39.559 38.487 0.065 0.000 1.088 73 N HN 0.022 nan 8.380 nan 0.000 0.450 74 A N 3.549 126.363 122.820 -0.009 0.000 1.917 74 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 74 A C 2.142 179.720 177.584 -0.010 0.000 1.182 74 A CA 2.392 54.406 52.037 -0.038 0.000 0.633 74 A CB -0.889 18.038 19.000 -0.121 0.000 0.819 74 A HN 0.792 nan 8.150 nan 0.000 0.448 75 V N -3.940 115.956 119.914 -0.030 0.000 3.306 75 V HA 0.033 4.153 4.120 -0.000 0.000 0.264 75 V C 2.017 178.153 176.094 0.070 0.000 1.149 75 V CA 1.270 63.558 62.300 -0.020 0.000 1.143 75 V CB -1.148 30.625 31.823 -0.083 0.000 0.767 75 V HN 0.372 nan 8.190 nan 0.000 0.476 76 F N 2.640 122.589 119.950 -0.002 0.000 2.069 76 F HA -0.065 4.462 4.527 -0.000 0.000 0.298 76 F C 2.462 178.318 175.800 0.092 0.000 1.113 76 F CA 2.160 60.184 58.000 0.040 0.000 1.214 76 F CB -0.799 38.212 39.000 0.018 0.000 0.978 76 F HN 0.225 nan 8.300 nan 0.000 0.474 77 A N 0.125 122.987 122.820 0.070 0.000 1.865 77 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 77 A C 2.029 179.588 177.584 -0.041 0.000 1.191 77 A CA 2.169 54.206 52.037 0.000 0.000 0.623 77 A CB -1.172 17.915 19.000 0.144 0.000 0.826 77 A HN 0.496 nan 8.150 nan 0.000 0.444 78 D N -0.811 119.579 120.400 -0.016 0.000 2.117 78 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 78 D C 1.963 178.220 176.300 -0.071 0.000 0.982 78 D CA 1.564 55.546 54.000 -0.030 0.000 0.828 78 D CB -0.415 40.375 40.800 -0.017 0.000 0.967 78 D HN 0.577 nan 8.370 nan 0.000 0.464 79 M N -0.298 119.250 119.600 -0.086 0.000 2.080 79 M HA -0.205 4.275 4.480 -0.000 0.000 0.260 79 M C 2.130 178.343 176.300 -0.145 0.000 1.068 79 M CA 1.391 56.635 55.300 -0.093 0.000 1.109 79 M CB -0.195 32.371 32.600 -0.056 0.000 1.342 79 M HN -0.023 nan 8.290 nan 0.000 0.405 80 F N 1.399 121.097 119.950 -0.419 0.000 2.102 80 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 80 F C 2.659 178.314 175.800 -0.241 0.000 1.105 80 F CA 2.129 59.862 58.000 -0.445 0.000 1.239 80 F CB -0.753 37.734 39.000 -0.855 0.000 0.991 80 F HN 0.432 nan 8.300 nan 0.000 0.474 81 S N -0.160 115.392 115.700 -0.247 0.000 2.400 81 S HA -0.107 4.363 4.470 -0.000 0.000 0.232 81 S C 2.366 176.803 174.600 -0.272 0.000 1.025 81 S CA 1.057 59.099 58.200 -0.264 0.000 0.993 81 S CB -1.677 61.474 63.200 -0.082 0.000 0.808 81 S HN 0.486 nan 8.310 nan 0.000 0.478 82 G N 1.402 110.078 108.800 -0.207 0.000 2.404 82 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.215 82 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.215 82 G C 1.451 176.238 174.900 -0.189 0.000 1.174 82 G CA 0.860 45.866 45.100 -0.157 0.000 0.780 82 G HN 0.463 nan 8.290 nan 0.000 0.537 83 V N 0.615 120.385 119.914 -0.241 0.000 2.287 83 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 83 V C 2.790 178.707 176.094 -0.295 0.000 1.053 83 V CA 2.451 64.615 62.300 -0.225 0.000 1.027 83 V CB -0.551 31.157 31.823 -0.193 0.000 0.646 83 V HN 0.503 nan 8.190 nan 0.000 0.447 84 Q N -0.955 118.526 119.800 -0.531 0.000 2.046 84 Q HA -0.205 4.135 4.340 -0.000 0.000 0.200 84 Q C 2.355 178.208 176.000 -0.244 0.000 0.975 84 Q CA 1.858 57.369 55.803 -0.488 0.000 0.836 84 Q CB -0.129 28.126 28.738 -0.806 0.000 0.896 84 Q HN 0.551 nan 8.270 nan 0.000 0.428 85 M N -0.289 119.183 119.600 -0.213 0.000 2.082 85 M HA -0.230 4.250 4.480 -0.000 0.000 0.258 85 M C 2.251 178.510 176.300 -0.068 0.000 1.069 85 M CA 1.711 56.940 55.300 -0.117 0.000 1.102 85 M CB -0.316 32.224 32.600 -0.100 0.000 1.336 85 M HN 0.382 nan 8.290 nan 0.000 0.404 86 A N -0.092 122.691 122.820 -0.061 0.000 1.872 86 A HA 0.003 4.323 4.320 -0.000 0.000 0.214 86 A C 2.314 179.939 177.584 0.069 0.000 1.187 86 A CA 1.729 53.774 52.037 0.014 0.000 0.614 86 A CB -0.945 18.057 19.000 0.003 0.000 0.826 86 A HN 0.506 nan 8.150 nan 0.000 0.442 87 A N -0.416 122.402 122.820 -0.003 0.000 1.883 87 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 87 A C 2.436 180.045 177.584 0.041 0.000 1.186 87 A CA 2.193 54.237 52.037 0.011 0.000 0.624 87 A CB -0.980 17.997 19.000 -0.039 0.000 0.822 87 A HN 0.448 nan 8.150 nan 0.000 0.444 88 S N -0.419 115.279 115.700 -0.004 0.000 2.399 88 S HA -0.049 4.421 4.470 -0.000 0.000 0.231 88 S C 2.018 176.619 174.600 0.003 0.000 1.022 88 S CA 0.939 59.137 58.200 -0.003 0.000 0.983 88 S CB -0.612 62.571 63.200 -0.028 0.000 0.803 88 S HN 0.801 nan 8.310 nan 0.000 0.480 89 G N 0.785 109.587 108.800 0.002 0.000 2.450 89 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.220 89 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.220 89 G C 0.903 175.724 174.900 -0.132 0.000 1.130 89 G CA 0.674 45.740 45.100 -0.056 0.000 0.760 89 G HN 0.567 nan 8.290 nan 0.000 0.557 90 H N -0.207 118.849 119.070 -0.024 0.000 2.487 90 H HA 0.260 4.815 4.556 -0.000 0.000 0.290 90 H C 0.884 176.203 175.328 -0.014 0.000 1.081 90 H CA 0.363 56.401 56.048 -0.017 0.000 1.116 90 H CB 0.341 30.093 29.762 -0.016 0.000 1.560 90 H HN 0.216 nan 8.280 nan 0.000 0.548 91 S N 0.943 116.683 115.700 0.066 0.000 3.581 91 S HA -0.147 4.323 4.470 -0.000 0.000 0.354 91 S C 0.353 174.982 174.600 0.048 0.000 1.059 91 S CA 0.835 59.059 58.200 0.041 0.000 1.060 91 S CB -1.266 61.950 63.200 0.027 0.000 0.908 91 S HN 0.435 nan 8.310 nan 0.000 0.475 92 T N 2.359 116.946 114.554 0.055 0.000 2.807 92 T HA 0.417 4.767 4.350 -0.000 0.000 0.279 92 T C -0.209 174.507 174.700 0.026 0.000 0.993 92 T CA -0.740 61.382 62.100 0.037 0.000 0.970 92 T CB 1.186 70.071 68.868 0.029 0.000 0.950 92 T HN 0.117 nan 8.240 nan 0.000 0.441 93 D N 1.591 122.008 120.400 0.028 0.000 2.277 93 D HA 0.459 5.099 4.640 -0.000 0.000 0.250 93 D C -0.424 175.903 176.300 0.045 0.000 1.032 93 D CA -0.316 53.706 54.000 0.037 0.000 0.947 93 D CB 1.972 42.797 40.800 0.042 0.000 1.159 93 D HN 0.161 nan 8.370 nan 0.000 0.460 94 V N 2.199 122.156 119.914 0.071 0.000 2.384 94 V HA 0.248 4.368 4.120 -0.000 0.000 0.287 94 V C -0.185 175.993 176.094 0.140 0.000 1.020 94 V CA -0.724 61.639 62.300 0.106 0.000 0.850 94 V CB 1.468 33.367 31.823 0.126 0.000 0.987 94 V HN 0.288 nan 8.190 nan 0.000 0.436 95 L N 5.534 126.825 121.223 0.112 0.000 2.272 95 L HA 0.575 4.915 4.340 -0.000 0.000 0.289 95 L C -0.533 176.402 176.870 0.108 0.000 1.032 95 L CA -0.146 54.751 54.840 0.095 0.000 0.810 95 L CB 1.497 43.595 42.059 0.066 0.000 1.205 95 L HN 0.608 nan 8.230 nan 0.000 0.422 96 L N 4.174 125.458 121.223 0.103 0.000 2.309 96 L HA 0.911 5.251 4.340 -0.000 0.000 0.282 96 L C -0.017 176.885 176.870 0.053 0.000 1.036 96 L CA 0.149 55.051 54.840 0.104 0.000 0.806 96 L CB 1.511 43.628 42.059 0.096 0.000 1.220 96 L HN 0.571 nan 8.230 nan 0.000 0.429 97 G N 3.647 112.475 108.800 0.046 0.000 2.620 97 G HA2 0.530 4.490 3.960 -0.000 0.000 0.301 97 G HA3 0.530 4.490 3.960 -0.000 0.000 0.301 97 G C -1.954 172.940 174.900 -0.010 0.000 1.347 97 G CA -0.478 44.630 45.100 0.014 0.000 0.971 97 G HN 0.659 nan 8.290 nan 0.000 0.488 98 Q N 0.772 120.552 119.800 -0.033 0.000 2.321 98 Q HA 0.604 4.944 4.340 -0.000 0.000 0.270 98 Q C -1.542 174.430 176.000 -0.046 0.000 1.032 98 Q CA -0.690 55.078 55.803 -0.059 0.000 0.784 98 Q CB 1.929 30.616 28.738 -0.084 0.000 1.264 98 Q HN 0.370 nan 8.270 nan 0.000 0.448 99 I N 3.394 123.927 120.570 -0.062 0.000 2.404 99 I HA 0.275 4.445 4.170 -0.000 0.000 0.293 99 I C -0.106 175.993 176.117 -0.031 0.000 0.992 99 I CA -0.333 60.938 61.300 -0.049 0.000 1.149 99 I CB 1.651 39.592 38.000 -0.098 0.000 1.315 99 I HN 0.642 nan 8.210 nan 0.000 0.446 100 D N 3.392 123.806 120.400 0.024 0.000 2.380 100 D HA 0.390 5.030 4.640 -0.000 0.000 0.254 100 D C 0.168 176.547 176.300 0.131 0.000 1.288 100 D CA -0.210 53.822 54.000 0.053 0.000 1.008 100 D CB 0.500 41.330 40.800 0.049 0.000 1.099 100 D HN 0.565 nan 8.370 nan 0.000 0.537 101 A N 0.400 123.294 122.820 0.124 0.000 2.386 101 A HA 0.409 4.729 4.320 -0.000 0.000 0.248 101 A C -2.232 175.449 177.584 0.163 0.000 1.082 101 A CA -0.828 51.311 52.037 0.170 0.000 0.789 101 A CB -0.394 18.659 19.000 0.088 0.000 1.025 101 A HN 0.285 nan 8.150 nan 0.000 0.490 102 P HA 0.180 nan 4.420 nan 0.000 0.271 102 P C -1.806 175.482 177.300 -0.020 0.000 1.216 102 P CA -1.008 62.069 63.100 -0.038 0.000 0.776 102 P CB 0.172 31.722 31.700 -0.250 0.000 0.881 103 P HA -0.062 nan 4.420 nan 0.000 0.217 103 P C 1.613 178.914 177.300 0.002 0.000 1.154 103 P CA 1.166 64.247 63.100 -0.032 0.000 0.841 103 P CB -0.275 31.411 31.700 -0.023 0.000 0.790 104 R N 0.687 121.203 120.500 0.026 0.000 2.127 104 R HA -0.049 4.291 4.340 -0.000 0.000 0.238 104 R C 2.604 178.954 176.300 0.083 0.000 1.134 104 R CA 2.029 58.155 56.100 0.042 0.000 0.975 104 R CB -2.377 27.945 30.300 0.037 0.000 0.865 104 R HN 0.422 nan 8.270 nan 0.000 0.447 105 G N -0.648 108.233 108.800 0.135 0.000 2.469 105 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.219 105 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.219 105 G C 1.861 176.984 174.900 0.372 0.000 1.150 105 G CA 1.631 46.904 45.100 0.288 0.000 0.763 105 G HN 0.545 nan 8.290 nan 0.000 0.561 106 T N -0.662 114.002 114.554 0.184 0.000 2.812 106 T HA -0.069 4.281 4.350 -0.000 0.000 0.264 106 T C 2.318 177.078 174.700 0.100 0.000 1.042 106 T CA 1.815 63.983 62.100 0.114 0.000 1.140 106 T CB -0.221 68.586 68.868 -0.102 0.000 0.870 106 T HN 0.417 nan 8.240 nan 0.000 0.445 107 Q N 0.115 119.952 119.800 0.062 0.000 2.002 107 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 107 Q C 2.455 178.491 176.000 0.059 0.000 0.988 107 Q CA 2.029 57.861 55.803 0.048 0.000 0.843 107 Q CB -0.126 28.631 28.738 0.031 0.000 0.908 107 Q HN 0.629 nan 8.270 nan 0.000 0.420 108 Q N -0.157 119.685 119.800 0.069 0.000 2.112 108 Q HA -0.221 4.119 4.340 -0.000 0.000 0.206 108 Q C 2.031 178.068 176.000 0.063 0.000 0.987 108 Q CA 1.528 57.366 55.803 0.058 0.000 0.858 108 Q CB -0.194 28.577 28.738 0.056 0.000 0.905 108 Q HN 0.293 nan 8.270 nan 0.000 0.420 109 L N -0.083 121.198 121.223 0.097 0.000 2.072 109 L HA -0.089 4.251 4.340 -0.000 0.000 0.205 109 L C 2.066 178.982 176.870 0.076 0.000 1.079 109 L CA 1.706 56.601 54.840 0.093 0.000 0.752 109 L CB -0.564 41.590 42.059 0.159 0.000 0.906 109 L HN 0.018 nan 8.230 nan 0.000 0.436 110 S N -0.302 115.443 115.700 0.075 0.000 2.356 110 S HA -0.226 4.243 4.470 -0.000 0.000 0.223 110 S C 2.328 176.952 174.600 0.040 0.000 1.032 110 S CA 1.642 59.874 58.200 0.052 0.000 1.005 110 S CB -0.562 62.664 63.200 0.042 0.000 0.867 110 S HN 0.654 nan 8.310 nan 0.000 0.449 111 R N 1.053 121.576 120.500 0.038 0.000 2.070 111 R HA 0.170 4.510 4.340 -0.000 0.000 0.233 111 R C 2.611 178.929 176.300 0.030 0.000 1.137 111 R CA 1.777 57.895 56.100 0.030 0.000 0.945 111 R CB -1.994 28.323 30.300 0.027 0.000 0.845 111 R HN 0.490 nan 8.270 nan 0.000 0.430 112 L N -0.138 121.105 121.223 0.033 0.000 2.275 112 L HA 0.202 4.542 4.340 -0.000 0.000 0.215 112 L C 2.672 179.561 176.870 0.032 0.000 1.119 112 L CA 2.144 57.002 54.840 0.030 0.000 0.790 112 L CB -0.934 41.143 42.059 0.029 0.000 0.919 112 L HN 0.368 nan 8.230 nan 0.000 0.443 113 V N -0.654 119.281 119.914 0.036 0.000 2.492 113 V HA 0.016 4.135 4.120 -0.000 0.000 0.241 113 V C 3.272 179.386 176.094 0.032 0.000 1.041 113 V CA 1.682 64.004 62.300 0.036 0.000 1.057 113 V CB -0.019 31.829 31.823 0.041 0.000 0.711 113 V HN 0.736 nan 8.190 nan 0.000 0.468 114 S N 0.606 116.325 115.700 0.031 0.000 2.351 114 S HA -0.285 4.185 4.470 -0.000 0.000 0.220 114 S C 2.087 176.701 174.600 0.024 0.000 1.035 114 S CA 2.688 60.904 58.200 0.027 0.000 1.031 114 S CB -0.763 62.452 63.200 0.025 0.000 0.928 114 S HN 0.617 nan 8.310 nan 0.000 0.433 115 E N 0.187 120.401 120.200 0.023 0.000 2.049 115 E HA 0.231 4.580 4.350 -0.000 0.000 0.198 115 E C 1.971 178.583 176.600 0.020 0.000 1.007 115 E CA 1.455 57.867 56.400 0.020 0.000 0.809 115 E CB -1.869 27.843 29.700 0.020 0.000 0.749 115 E HN 2.187 nan 8.360 nan 0.000 0.450 116 G N -1.160 107.653 108.800 0.023 0.000 2.434 116 G HA2 0.151 4.111 3.960 -0.000 0.000 0.224 116 G HA3 0.151 4.111 3.960 -0.000 0.000 0.224 116 G C 0.401 175.314 174.900 0.021 0.000 0.807 116 G CA 0.994 46.108 45.100 0.023 0.000 1.113 116 G HN 1.413 nan 8.290 nan 0.000 0.327 117 R N 0.630 121.144 120.500 0.022 0.000 2.721 117 R HA 0.681 5.021 4.340 -0.000 0.000 0.296 117 R C 0.868 177.182 176.300 0.023 0.000 1.174 117 R CA 1.137 57.249 56.100 0.021 0.000 1.129 117 R CB -0.194 30.118 30.300 0.021 0.000 1.316 117 R HN 2.183 nan 8.270 nan 0.000 0.571 118 V N -3.496 116.433 119.914 0.024 0.000 2.841 118 V HA 0.486 4.606 4.120 -0.000 0.000 0.310 118 V C -0.536 175.571 176.094 0.022 0.000 1.090 118 V CA -0.906 61.409 62.300 0.025 0.000 0.930 118 V CB 2.544 34.385 31.823 0.031 0.000 1.014 118 V HN 0.129 nan 8.190 nan 0.000 0.425 119 D N 2.491 122.902 120.400 0.018 0.000 2.234 119 D HA 0.318 4.958 4.640 -0.000 0.000 0.205 119 D C 0.861 177.175 176.300 0.023 0.000 0.962 119 D CA 2.003 56.010 54.000 0.013 0.000 0.855 119 D CB 0.576 41.377 40.800 0.002 0.000 0.951 119 D HN 1.085 nan 8.370 nan 0.000 0.500 120 G N -1.079 107.738 108.800 0.030 0.000 2.559 120 G HA2 0.472 4.432 3.960 -0.000 0.000 0.291 120 G HA3 0.472 4.432 3.960 -0.000 0.000 0.291 120 G C -1.866 173.058 174.900 0.040 0.000 1.424 120 G CA -0.501 44.625 45.100 0.043 0.000 0.786 120 G HN -0.067 nan 8.290 nan 0.000 0.485 121 V N 0.627 120.566 119.914 0.043 0.000 2.588 121 V HA 0.501 4.620 4.120 -0.000 0.000 0.304 121 V C -0.277 175.839 176.094 0.037 0.000 1.042 121 V CA -0.619 61.705 62.300 0.040 0.000 0.877 121 V CB 1.629 33.474 31.823 0.038 0.000 0.996 121 V HN 0.622 nan 8.190 nan 0.000 0.425 122 L N 5.614 126.861 121.223 0.041 0.000 2.257 122 L HA 0.536 4.876 4.340 -0.000 0.000 0.290 122 L C -0.725 176.174 176.870 0.047 0.000 1.044 122 L CA -0.461 54.404 54.840 0.041 0.000 0.810 122 L CB 1.334 43.419 42.059 0.044 0.000 1.193 122 L HN 0.430 nan 8.230 nan 0.000 0.425 123 L N 4.393 125.639 121.223 0.038 0.000 2.319 123 L HA 0.336 4.676 4.340 -0.000 0.000 0.281 123 L C -0.187 176.707 176.870 0.039 0.000 1.005 123 L CA 0.048 54.906 54.840 0.029 0.000 0.828 123 L CB 1.705 43.771 42.059 0.013 0.000 1.227 123 L HN 0.570 nan 8.230 nan 0.000 0.415 124 Q N 4.732 124.563 119.800 0.053 0.000 2.296 124 Q HA 0.341 4.681 4.340 -0.000 0.000 0.257 124 Q C -0.298 175.722 176.000 0.033 0.000 0.942 124 Q CA -0.726 55.125 55.803 0.080 0.000 0.939 124 Q CB 0.753 29.564 28.738 0.122 0.000 1.198 124 Q HN 0.721 nan 8.270 nan 0.000 0.429 125 R N 3.333 123.853 120.500 0.033 0.000 2.490 125 R HA 0.258 4.598 4.340 -0.000 0.000 0.280 125 R C -0.671 175.600 176.300 -0.049 0.000 1.077 125 R CA -0.392 55.666 56.100 -0.070 0.000 1.065 125 R CB 0.858 31.098 30.300 -0.100 0.000 1.003 125 R HN 0.513 nan 8.270 nan 0.000 0.470 126 R N 1.619 121.996 120.500 -0.205 0.000 2.594 126 R HA -0.030 4.310 4.340 -0.000 0.000 0.272 126 R C 0.951 177.268 176.300 0.029 0.000 1.074 126 R CA 0.355 56.398 56.100 -0.095 0.000 1.105 126 R CB 0.690 30.836 30.300 -0.257 0.000 1.008 126 R HN 0.928 nan 8.270 nan 0.000 0.472 127 E N 0.928 121.176 120.200 0.081 0.000 2.338 127 E HA -0.171 4.179 4.350 -0.000 0.000 0.197 127 E C -0.076 176.534 176.600 0.016 0.000 1.007 127 E CA 1.309 57.725 56.400 0.026 0.000 0.849 127 E CB 0.058 29.668 29.700 -0.151 0.000 0.774 127 E HN 0.614 nan 8.360 nan 0.000 0.506 128 D N -0.247 120.215 120.400 0.103 0.000 2.368 128 D HA 0.043 4.683 4.640 -0.000 0.000 0.218 128 D C -0.607 175.811 176.300 0.197 0.000 1.112 128 D CA -0.453 53.618 54.000 0.119 0.000 0.834 128 D CB -0.340 40.525 40.800 0.109 0.000 0.953 128 D HN 0.021 nan 8.370 nan 0.000 0.505 129 F N 2.543 122.461 119.950 -0.053 0.000 2.371 129 F HA 0.256 4.782 4.527 -0.000 0.000 0.363 129 F C 0.421 176.182 175.800 -0.064 0.000 1.122 129 F CA -1.788 56.182 58.000 -0.049 0.000 1.129 129 F CB 0.704 39.679 39.000 -0.042 0.000 1.173 129 F HN -0.150 nan 8.300 nan 0.000 0.489 130 D N 1.096 121.493 120.400 -0.005 0.000 2.377 130 D HA 0.067 4.707 4.640 -0.000 0.000 0.245 130 D C 0.690 176.993 176.300 0.006 0.000 1.196 130 D CA -0.373 53.620 54.000 -0.012 0.000 0.962 130 D CB 0.713 41.488 40.800 -0.042 0.000 1.127 130 D HN 0.313 nan 8.370 nan 0.000 0.471 131 D N -0.158 120.242 120.400 0.001 0.000 2.190 131 D HA -0.174 4.466 4.640 -0.000 0.000 0.200 131 D C 1.133 177.437 176.300 0.006 0.000 0.992 131 D CA 1.187 55.191 54.000 0.008 0.000 0.854 131 D CB -0.213 40.589 40.800 0.004 0.000 0.936 131 D HN 0.493 nan 8.370 nan 0.000 0.462 132 D N -0.404 119.989 120.400 -0.013 0.000 2.084 132 D HA -0.059 4.580 4.640 -0.000 0.000 0.194 132 D C 2.143 178.427 176.300 -0.027 0.000 0.990 132 D CA 0.776 54.763 54.000 -0.022 0.000 0.826 132 D CB -0.050 40.727 40.800 -0.038 0.000 0.971 132 D HN 0.134 nan 8.370 nan 0.000 0.453 133 M N -0.478 119.086 119.600 -0.060 0.000 2.279 133 M HA -0.096 4.384 4.480 -0.000 0.000 0.264 133 M C 1.873 178.197 176.300 0.040 0.000 1.062 133 M CA 0.941 56.182 55.300 -0.099 0.000 1.099 133 M CB -0.009 32.384 32.600 -0.346 0.000 1.394 133 M HN 0.072 nan 8.290 nan 0.000 0.426 134 L N -0.892 120.391 121.223 0.099 0.000 2.102 134 L HA 0.037 4.377 4.340 -0.000 0.000 0.202 134 L C 2.867 179.777 176.870 0.067 0.000 1.076 134 L CA 0.667 55.585 54.840 0.130 0.000 0.761 134 L CB -0.906 41.226 42.059 0.122 0.000 0.921 134 L HN 0.234 nan 8.230 nan 0.000 0.444 135 A N 0.578 123.421 122.820 0.039 0.000 1.917 135 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 135 A C 2.505 180.103 177.584 0.023 0.000 1.182 135 A CA 2.084 54.136 52.037 0.024 0.000 0.633 135 A CB -0.698 18.310 19.000 0.013 0.000 0.819 135 A HN 0.410 nan 8.150 nan 0.000 0.448 136 A N -0.993 121.839 122.820 0.020 0.000 1.898 136 A HA 0.057 4.377 4.320 -0.000 0.000 0.216 136 A C 2.244 179.844 177.584 0.026 0.000 1.181 136 A CA 1.591 53.637 52.037 0.016 0.000 0.620 136 A CB -0.916 18.087 19.000 0.004 0.000 0.819 136 A HN 0.386 nan 8.150 nan 0.000 0.442 137 V N 0.092 120.031 119.914 0.042 0.000 2.407 137 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 137 V C 2.347 178.469 176.094 0.047 0.000 1.055 137 V CA 1.869 64.202 62.300 0.054 0.000 1.049 137 V CB -0.467 31.412 31.823 0.092 0.000 0.662 137 V HN 0.571 nan 8.190 nan 0.000 0.455 138 L N 0.156 121.405 121.223 0.043 0.000 2.554 138 L HA 0.128 4.468 4.340 -0.000 0.000 0.226 138 L C 1.301 178.186 176.870 0.025 0.000 1.137 138 L CA 0.236 55.096 54.840 0.034 0.000 0.863 138 L CB -0.877 41.200 42.059 0.030 0.000 0.985 138 L HN 0.472 nan 8.230 nan 0.000 0.451 139 E N 0.807 121.021 120.200 0.024 0.000 2.558 139 E HA 0.258 4.607 4.350 -0.000 0.000 0.255 139 E C 1.363 177.977 176.600 0.023 0.000 0.968 139 E CA 0.419 56.831 56.400 0.020 0.000 0.939 139 E CB -0.496 29.214 29.700 0.017 0.000 0.921 139 E HN 0.503 nan 8.360 nan 0.000 0.477 140 G N 0.818 109.633 108.800 0.024 0.000 2.166 140 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.260 140 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.260 140 G C 0.379 175.301 174.900 0.038 0.000 0.986 140 G CA 0.439 45.557 45.100 0.030 0.000 0.683 140 G HN 1.458 nan 8.290 nan 0.000 0.527 141 V N 1.567 121.504 119.914 0.038 0.000 2.448 141 V HA 0.499 4.619 4.120 -0.000 0.000 0.295 141 V C -1.796 174.331 176.094 0.055 0.000 1.025 141 V CA -1.861 60.466 62.300 0.045 0.000 0.859 141 V CB 1.929 33.775 31.823 0.038 0.000 0.988 141 V HN 0.141 nan 8.190 nan 0.000 0.431 142 P HA 0.350 nan 4.420 nan 0.000 0.264 142 P C -0.600 176.744 177.300 0.072 0.000 1.229 142 P CA 0.417 63.595 63.100 0.130 0.000 0.780 142 P CB 0.558 32.377 31.700 0.199 0.000 0.808 143 A N 3.362 126.195 122.820 0.021 0.000 2.488 143 A HA 0.589 4.909 4.320 -0.000 0.000 0.298 143 A C -1.211 176.365 177.584 -0.013 0.000 1.044 143 A CA -0.572 51.473 52.037 0.012 0.000 0.693 143 A CB 1.650 20.659 19.000 0.016 0.000 1.272 143 A HN 0.244 nan 8.150 nan 0.000 0.402 144 V N 2.416 122.331 119.914 0.001 0.000 2.444 144 V HA 0.566 4.685 4.120 -0.000 0.000 0.294 144 V C 0.508 176.609 176.094 0.013 0.000 1.022 144 V CA -0.157 62.141 62.300 -0.003 0.000 0.850 144 V CB 1.817 33.639 31.823 -0.001 0.000 0.992 144 V HN 1.105 nan 8.190 nan 0.000 0.426 145 T N 3.932 118.494 114.554 0.015 0.000 2.897 145 T HA 0.702 5.052 4.350 -0.000 0.000 0.294 145 T C -0.261 174.463 174.700 0.039 0.000 1.004 145 T CA -0.416 61.701 62.100 0.029 0.000 1.106 145 T CB 1.023 69.909 68.868 0.030 0.000 0.949 145 T HN 0.655 nan 8.240 nan 0.000 0.520 146 I N -0.075 120.528 120.570 0.054 0.000 2.465 146 I HA 0.610 4.780 4.170 -0.000 0.000 0.291 146 I C 0.146 176.315 176.117 0.086 0.000 1.014 146 I CA -1.030 60.304 61.300 0.057 0.000 1.093 146 I CB 1.516 39.544 38.000 0.048 0.000 1.267 146 I HN 0.761 nan 8.210 nan 0.000 0.431 147 N N 2.135 120.883 118.700 0.081 0.000 2.741 147 N HA -0.230 4.510 4.740 -0.000 0.000 0.250 147 N C -0.717 174.922 175.510 0.216 0.000 1.115 147 N CA 1.481 54.597 53.050 0.111 0.000 0.724 147 N CB -0.682 37.855 38.487 0.083 0.000 1.090 147 N HN 0.985 nan 8.380 nan 0.000 0.558 148 S N -1.236 114.564 115.700 0.168 0.000 2.586 148 S HA 0.591 5.060 4.470 -0.000 0.000 0.277 148 S C -1.629 173.026 174.600 0.090 0.000 1.131 148 S CA -0.668 57.634 58.200 0.170 0.000 0.848 148 S CB 1.210 64.494 63.200 0.141 0.000 1.091 148 S HN 0.508 nan 8.310 nan 0.000 0.453 149 R N 2.922 123.467 120.500 0.075 0.000 2.538 149 R HA 0.720 5.060 4.340 -0.000 0.000 0.292 149 R C -1.884 174.437 176.300 0.036 0.000 1.008 149 R CA -0.539 55.590 56.100 0.047 0.000 0.896 149 R CB 1.480 31.808 30.300 0.047 0.000 1.187 149 R HN 0.452 nan 8.270 nan 0.000 0.440 150 V N 6.016 125.944 119.914 0.024 0.000 2.407 150 V HA 0.365 4.485 4.120 -0.000 0.000 0.278 150 V C -1.951 174.153 176.094 0.016 0.000 1.037 150 V CA -1.981 60.330 62.300 0.019 0.000 0.900 150 V CB 1.291 33.126 31.823 0.019 0.000 0.983 150 V HN 0.799 nan 8.190 nan 0.000 0.459 151 P HA 0.210 nan 4.420 nan 0.000 0.266 151 P C 0.922 178.227 177.300 0.008 0.000 1.195 151 P CA 1.161 64.268 63.100 0.012 0.000 0.768 151 P CB 0.524 32.231 31.700 0.012 0.000 0.838 152 G N 1.349 110.152 108.800 0.006 0.000 2.143 152 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.249 152 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.249 152 G C 0.078 174.979 174.900 0.002 0.000 0.981 152 G CA 0.328 45.430 45.100 0.004 0.000 0.665 152 G HN 0.868 nan 8.290 nan 0.000 0.528 153 R N -1.851 118.649 120.500 -0.000 0.000 2.817 153 R HA 0.845 5.185 4.340 -0.000 0.000 0.268 153 R C -1.383 174.910 176.300 -0.012 0.000 1.027 153 R CA -0.641 55.455 56.100 -0.007 0.000 0.928 153 R CB 2.039 32.335 30.300 -0.005 0.000 1.228 153 R HN 0.756 nan 8.270 nan 0.000 0.469 154 V N 0.166 120.064 119.914 -0.027 0.000 2.628 154 V HA 0.834 4.954 4.120 -0.000 0.000 0.306 154 V C -0.321 175.738 176.094 -0.058 0.000 1.045 154 V CA 0.474 62.752 62.300 -0.036 0.000 0.905 154 V CB 1.427 33.226 31.823 -0.041 0.000 0.997 154 V HN 1.209 nan 8.190 nan 0.000 0.436 155 G N 4.123 112.893 108.800 -0.050 0.000 2.459 155 G HA2 0.349 4.309 3.960 -0.000 0.000 0.273 155 G HA3 0.349 4.309 3.960 -0.000 0.000 0.273 155 G C -0.482 174.403 174.900 -0.025 0.000 1.070 155 G CA -0.034 45.030 45.100 -0.060 0.000 1.287 155 G HN 1.972 nan 8.290 nan 0.000 0.642 156 S N -1.335 114.358 115.700 -0.012 0.000 2.547 156 S HA 0.842 5.312 4.470 -0.000 0.000 0.270 156 S C -0.938 173.668 174.600 0.011 0.000 1.150 156 S CA -0.643 57.561 58.200 0.007 0.000 0.850 156 S CB 2.877 66.087 63.200 0.017 0.000 1.118 156 S HN 1.491 nan 8.310 nan 0.000 0.461 157 V N 3.040 122.965 119.914 0.020 0.000 2.577 157 V HA 0.647 4.767 4.120 -0.000 0.000 0.303 157 V C -0.187 175.926 176.094 0.032 0.000 1.042 157 V CA -0.637 61.675 62.300 0.020 0.000 0.872 157 V CB 1.150 32.980 31.823 0.012 0.000 0.998 157 V HN 1.044 nan 8.190 nan 0.000 0.423 158 I N 2.121 122.711 120.570 0.033 0.000 3.067 158 I HA 0.718 4.888 4.170 -0.000 0.000 0.312 158 I C -0.748 175.387 176.117 0.029 0.000 1.073 158 I CA -1.115 60.210 61.300 0.043 0.000 1.016 158 I CB 2.140 40.176 38.000 0.060 0.000 1.227 158 I HN 0.370 nan 8.210 nan 0.000 0.456 159 L N 1.082 122.321 121.223 0.027 0.000 2.454 159 L HA 0.293 4.633 4.340 -0.000 0.000 0.256 159 L C 0.270 177.155 176.870 0.025 0.000 1.136 159 L CA -0.341 54.508 54.840 0.015 0.000 0.804 159 L CB 0.341 42.399 42.059 -0.002 0.000 1.181 159 L HN 0.597 nan 8.230 nan 0.000 0.469 160 D N 0.586 120.998 120.400 0.020 0.000 2.600 160 D HA -0.023 4.617 4.640 -0.000 0.000 0.226 160 D C 0.598 176.919 176.300 0.035 0.000 1.119 160 D CA 0.143 54.159 54.000 0.026 0.000 1.051 160 D CB 0.141 40.953 40.800 0.020 0.000 1.106 160 D HN 0.386 nan 8.370 nan 0.000 0.491 161 D N 1.242 121.670 120.400 0.047 0.000 2.144 161 D HA -0.164 4.476 4.640 -0.000 0.000 0.199 161 D C 1.636 177.981 176.300 0.075 0.000 0.984 161 D CA 1.044 55.082 54.000 0.063 0.000 0.834 161 D CB 0.409 41.260 40.800 0.085 0.000 0.955 161 D HN 0.443 nan 8.370 nan 0.000 0.465 162 Q N 0.696 120.534 119.800 0.064 0.000 2.046 162 Q HA -0.087 4.253 4.340 -0.000 0.000 0.200 162 Q C 2.073 178.109 176.000 0.060 0.000 0.975 162 Q CA 1.070 56.910 55.803 0.061 0.000 0.836 162 Q CB -0.132 28.633 28.738 0.044 0.000 0.896 162 Q HN 0.164 nan 8.270 nan 0.000 0.428 163 K N -0.008 120.421 120.400 0.048 0.000 2.147 163 K HA -0.106 4.214 4.320 -0.000 0.000 0.205 163 K C 1.954 178.585 176.600 0.053 0.000 1.049 163 K CA 1.304 57.618 56.287 0.045 0.000 0.936 163 K CB -0.414 32.105 32.500 0.032 0.000 0.722 163 K HN 0.300 nan 8.250 nan 0.000 0.446 164 G N 0.095 108.928 108.800 0.054 0.000 2.421 164 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.216 164 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.216 164 G C 1.534 176.492 174.900 0.097 0.000 1.171 164 G CA 0.810 45.945 45.100 0.058 0.000 0.775 164 G HN 0.469 nan 8.290 nan 0.000 0.543 165 G N 0.703 109.584 108.800 0.134 0.000 2.442 165 G HA2 0.049 4.009 3.960 -0.000 0.000 0.219 165 G HA3 0.049 4.009 3.960 -0.000 0.000 0.219 165 G C 1.725 176.736 174.900 0.185 0.000 1.141 165 G CA 1.415 46.641 45.100 0.210 0.000 0.763 165 G HN 0.614 nan 8.290 nan 0.000 0.554 166 G N 0.872 109.745 108.800 0.122 0.000 2.394 166 G HA2 -0.099 3.860 3.960 -0.000 0.000 0.215 166 G HA3 -0.099 3.860 3.960 -0.000 0.000 0.215 166 G C 1.762 176.723 174.900 0.101 0.000 1.165 166 G CA 0.679 45.838 45.100 0.098 0.000 0.784 166 G HN 0.428 nan 8.290 nan 0.000 0.535 167 I N 1.379 122.003 120.570 0.089 0.000 2.226 167 I HA -0.144 4.026 4.170 -0.000 0.000 0.245 167 I C 3.284 179.470 176.117 0.115 0.000 1.100 167 I CA 0.904 62.254 61.300 0.083 0.000 1.374 167 I CB -0.151 37.880 38.000 0.052 0.000 1.057 167 I HN 0.238 nan 8.210 nan 0.000 0.413 168 A N 0.449 123.342 122.820 0.121 0.000 1.865 168 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 168 A C 2.395 180.090 177.584 0.184 0.000 1.191 168 A CA 2.684 54.806 52.037 0.142 0.000 0.623 168 A CB -1.242 17.837 19.000 0.131 0.000 0.826 168 A HN 0.389 nan 8.150 nan 0.000 0.444 169 T N -0.517 114.158 114.554 0.202 0.000 2.684 169 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 169 T C 1.900 176.685 174.700 0.140 0.000 1.036 169 T CA 1.759 63.982 62.100 0.206 0.000 1.148 169 T CB -0.316 68.698 68.868 0.244 0.000 0.863 169 T HN 0.611 nan 8.240 nan 0.000 0.436 170 E N 0.655 120.930 120.200 0.124 0.000 2.118 170 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 170 E C 1.914 178.587 176.600 0.121 0.000 0.992 170 E CA 1.555 58.016 56.400 0.102 0.000 0.804 170 E CB -0.368 29.386 29.700 0.090 0.000 0.741 170 E HN 0.684 nan 8.360 nan 0.000 0.458 171 H N -0.183 118.923 119.070 0.059 0.000 2.353 171 H HA -0.025 4.531 4.556 -0.000 0.000 0.300 171 H C 1.842 177.215 175.328 0.076 0.000 1.090 171 H CA 1.985 58.066 56.048 0.055 0.000 1.327 171 H CB -0.293 29.494 29.762 0.042 0.000 1.383 171 H HN 0.230 nan 8.280 nan 0.000 0.508 172 L N -0.336 120.839 121.223 -0.080 0.000 2.141 172 L HA -0.097 4.242 4.340 -0.000 0.000 0.209 172 L C 2.431 179.334 176.870 0.055 0.000 1.094 172 L CA 1.018 55.815 54.840 -0.072 0.000 0.763 172 L CB -0.290 41.737 42.059 -0.054 0.000 0.908 172 L HN 0.325 nan 8.230 nan 0.000 0.437 173 I N -0.607 119.992 120.570 0.048 0.000 2.353 173 I HA -0.211 3.958 4.170 -0.000 0.000 0.248 173 I C 2.347 178.475 176.117 0.019 0.000 1.119 173 I CA 1.249 62.580 61.300 0.051 0.000 1.417 173 I CB -0.453 37.575 38.000 0.046 0.000 1.078 173 I HN 0.210 nan 8.210 nan 0.000 0.421 174 T N 1.274 115.830 114.554 0.004 0.000 2.915 174 T HA -0.026 4.324 4.350 -0.000 0.000 0.269 174 T C 1.816 176.497 174.700 -0.032 0.000 1.071 174 T CA 0.961 63.060 62.100 -0.002 0.000 1.132 174 T CB -0.144 68.743 68.868 0.031 0.000 0.878 174 T HN 0.268 nan 8.240 nan 0.000 0.479 175 L N 0.250 121.431 121.223 -0.070 0.000 2.552 175 L HA 0.220 4.560 4.340 -0.000 0.000 0.227 175 L C 1.911 178.702 176.870 -0.131 0.000 1.146 175 L CA 0.559 55.348 54.840 -0.085 0.000 0.858 175 L CB -0.262 41.746 42.059 -0.085 0.000 0.969 175 L HN 0.513 nan 8.230 nan 0.000 0.451 176 G N -1.341 107.395 108.800 -0.106 0.000 2.154 176 G HA2 -0.181 3.778 3.960 -0.000 0.000 0.186 176 G HA3 -0.181 3.778 3.960 -0.000 0.000 0.186 176 G C 0.098 174.890 174.900 -0.181 0.000 1.000 176 G CA -0.658 44.357 45.100 -0.141 0.000 0.664 176 G HN 0.355 nan 8.290 nan 0.000 0.513 177 H N 0.425 119.471 119.070 -0.040 0.000 2.610 177 H HA 0.523 5.079 4.556 -0.000 0.000 0.336 177 H C 0.736 176.060 175.328 -0.006 0.000 1.087 177 H CA 0.805 56.835 56.048 -0.030 0.000 1.405 177 H CB 1.863 31.601 29.762 -0.039 0.000 1.460 177 H HN 0.131 nan 8.280 nan 0.000 0.538 178 S N 2.027 117.794 115.700 0.112 0.000 2.564 178 S HA 0.114 4.584 4.470 -0.000 0.000 0.231 178 S C 0.626 175.305 174.600 0.132 0.000 1.067 178 S CA -0.009 58.250 58.200 0.098 0.000 0.908 178 S CB 0.650 63.895 63.200 0.075 0.000 0.809 178 S HN 0.493 nan 8.310 nan 0.000 0.491 179 R N 1.277 121.821 120.500 0.072 0.000 2.272 179 R HA 0.553 4.893 4.340 -0.000 0.000 0.323 179 R C -1.358 174.815 176.300 -0.212 0.000 1.002 179 R CA 0.001 56.055 56.100 -0.076 0.000 0.900 179 R CB 0.945 31.093 30.300 -0.253 0.000 1.151 179 R HN 0.210 nan 8.270 nan 0.000 0.507 180 I N 2.044 122.592 120.570 -0.036 0.000 2.466 180 I HA 0.420 4.590 4.170 -0.000 0.000 0.289 180 I C -0.005 176.248 176.117 0.228 0.000 1.026 180 I CA -0.788 60.548 61.300 0.061 0.000 1.078 180 I CB 2.072 40.199 38.000 0.211 0.000 1.249 180 I HN 0.580 nan 8.210 nan 0.000 0.429 181 A N 5.907 128.756 122.820 0.048 0.000 2.252 181 A HA 0.778 5.097 4.320 -0.000 0.000 0.305 181 A C -1.281 176.314 177.584 0.018 0.000 1.097 181 A CA -0.267 51.831 52.037 0.102 0.000 0.849 181 A CB 0.958 19.925 19.000 -0.056 0.000 1.142 181 A HN 0.610 nan 8.150 nan 0.000 0.499 182 F N 0.403 120.214 119.950 -0.232 0.000 2.562 182 F HA 0.572 5.099 4.527 -0.000 0.000 0.319 182 F C -0.974 174.707 175.800 -0.197 0.000 1.154 182 F CA -0.529 57.206 58.000 -0.442 0.000 0.931 182 F CB 1.364 39.761 39.000 -1.006 0.000 1.198 182 F HN 0.391 nan 8.300 nan 0.000 0.444 183 I N 5.332 125.597 120.570 -0.510 0.000 2.306 183 I HA 0.234 4.404 4.170 -0.000 0.000 0.288 183 I C 0.270 176.089 176.117 -0.497 0.000 1.036 183 I CA -0.202 60.900 61.300 -0.330 0.000 1.221 183 I CB 1.197 39.057 38.000 -0.233 0.000 1.385 183 I HN 0.530 nan 8.210 nan 0.000 0.472 184 S N 3.929 119.526 115.700 -0.172 0.000 2.713 184 S HA 0.644 5.114 4.470 -0.000 0.000 0.277 184 S C 0.642 175.219 174.600 -0.038 0.000 1.168 184 S CA -0.209 57.992 58.200 0.001 0.000 0.994 184 S CB 1.324 64.707 63.200 0.304 0.000 1.054 184 S HN 0.684 nan 8.310 nan 0.000 0.555 185 G N 0.455 109.217 108.800 -0.064 0.000 2.485 185 G HA2 0.374 4.334 3.960 -0.000 0.000 0.260 185 G HA3 0.374 4.334 3.960 -0.000 0.000 0.260 185 G C 0.148 174.859 174.900 -0.315 0.000 1.459 185 G CA 0.107 44.926 45.100 -0.468 0.000 1.060 185 G HN 0.928 nan 8.290 nan 0.000 0.546 186 T N -2.933 111.382 114.554 -0.399 0.000 2.813 186 T HA 0.429 4.779 4.350 -0.000 0.000 0.297 186 T C 1.617 176.263 174.700 -0.090 0.000 1.036 186 T CA 0.423 62.410 62.100 -0.189 0.000 1.044 186 T CB 1.338 70.108 68.868 -0.164 0.000 0.993 186 T HN 0.883 nan 8.240 nan 0.000 0.535 187 A N 1.224 124.020 122.820 -0.040 0.000 1.972 187 A HA 0.051 4.371 4.320 -0.000 0.000 0.219 187 A C 2.275 179.862 177.584 0.005 0.000 1.169 187 A CA 1.008 53.042 52.037 -0.004 0.000 0.635 187 A CB -0.956 18.043 19.000 -0.002 0.000 0.810 187 A HN 0.894 nan 8.150 nan 0.000 0.446 188 I N -1.163 119.401 120.570 -0.010 0.000 2.394 188 I HA -0.126 4.044 4.170 -0.000 0.000 0.251 188 I C 1.001 177.125 176.117 0.011 0.000 1.136 188 I CA 0.515 61.811 61.300 -0.007 0.000 1.425 188 I CB -0.270 37.716 38.000 -0.022 0.000 1.079 188 I HN 0.301 nan 8.210 nan 0.000 0.425 189 H N 2.894 121.923 119.070 -0.069 0.000 2.800 189 H HA -0.015 4.541 4.556 -0.000 0.000 0.291 189 H C 0.636 175.989 175.328 0.042 0.000 1.076 189 H CA -0.167 55.862 56.048 -0.032 0.000 1.452 189 H CB 0.669 30.322 29.762 -0.182 0.000 1.461 189 H HN 0.331 nan 8.280 nan 0.000 0.488 190 D N 2.249 122.816 120.400 0.279 0.000 2.218 190 D HA -0.142 4.498 4.640 -0.000 0.000 0.204 190 D C 1.129 177.601 176.300 0.287 0.000 0.976 190 D CA 0.902 55.037 54.000 0.224 0.000 0.853 190 D CB -0.156 40.731 40.800 0.145 0.000 0.939 190 D HN 0.403 nan 8.370 nan 0.000 0.481 191 T N 0.769 115.604 114.554 0.468 0.000 2.777 191 T HA 0.003 4.353 4.350 -0.000 0.000 0.266 191 T C 2.174 177.070 174.700 0.327 0.000 1.040 191 T CA 1.662 63.968 62.100 0.342 0.000 1.141 191 T CB -0.335 68.730 68.868 0.327 0.000 0.868 191 T HN 0.390 nan 8.240 nan 0.000 0.444 192 A N 1.464 124.491 122.820 0.345 0.000 1.902 192 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 192 A C 2.374 180.105 177.584 0.245 0.000 1.181 192 A CA 1.193 53.410 52.037 0.299 0.000 0.623 192 A CB -0.442 18.566 19.000 0.013 0.000 0.818 192 A HN 0.361 nan 8.150 nan 0.000 0.443 193 Q N -0.467 119.439 119.800 0.177 0.000 2.123 193 Q HA -0.080 4.259 4.340 -0.000 0.000 0.199 193 Q C 2.239 178.296 176.000 0.095 0.000 0.966 193 Q CA 1.103 56.975 55.803 0.114 0.000 0.845 193 Q CB -0.327 28.465 28.738 0.089 0.000 0.907 193 Q HN 0.682 nan 8.270 nan 0.000 0.439 194 R N 0.501 121.074 120.500 0.121 0.000 2.081 194 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 194 R C 2.383 178.743 176.300 0.100 0.000 1.131 194 R CA 1.147 57.306 56.100 0.098 0.000 0.960 194 R CB -0.162 30.201 30.300 0.105 0.000 0.856 194 R HN 0.185 nan 8.270 nan 0.000 0.436 195 R N 0.578 121.174 120.500 0.161 0.000 2.081 195 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 195 R C 2.310 178.666 176.300 0.094 0.000 1.131 195 R CA 1.230 57.457 56.100 0.211 0.000 0.960 195 R CB -0.185 30.320 30.300 0.342 0.000 0.856 195 R HN 0.138 nan 8.270 nan 0.000 0.436 196 K N 1.289 121.648 120.400 -0.069 0.000 2.097 196 K HA -0.199 4.121 4.320 -0.000 0.000 0.206 196 K C 1.633 178.101 176.600 -0.220 0.000 1.049 196 K CA 1.621 57.562 56.287 -0.576 0.000 0.933 196 K CB 0.110 32.423 32.500 -0.312 0.000 0.717 196 K HN 0.212 nan 8.250 nan 0.000 0.442 197 E N -0.659 119.500 120.200 -0.068 0.000 2.077 197 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 197 E C 1.994 178.583 176.600 -0.018 0.000 0.989 197 E CA 1.083 57.465 56.400 -0.029 0.000 0.800 197 E CB -0.194 29.506 29.700 0.000 0.000 0.746 197 E HN 0.525 nan 8.360 nan 0.000 0.452 198 G N 0.725 109.535 108.800 0.016 0.000 2.446 198 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.217 198 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.217 198 G C 1.442 176.372 174.900 0.050 0.000 1.168 198 G CA 1.086 46.212 45.100 0.043 0.000 0.771 198 G HN 0.367 nan 8.290 nan 0.000 0.551 199 Y N 1.188 121.439 120.300 -0.082 0.000 2.128 199 Y HA -0.083 4.467 4.550 -0.000 0.000 0.284 199 Y C 2.490 178.344 175.900 -0.076 0.000 1.154 199 Y CA 1.621 59.675 58.100 -0.077 0.000 1.149 199 Y CB -0.303 38.032 38.460 -0.207 0.000 0.976 199 Y HN 0.118 nan 8.280 nan 0.000 0.505 200 L N 0.227 121.281 121.223 -0.283 0.000 2.046 200 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 200 L C 2.459 179.203 176.870 -0.210 0.000 1.077 200 L CA 1.774 56.417 54.840 -0.328 0.000 0.747 200 L CB -0.569 41.401 42.059 -0.148 0.000 0.896 200 L HN 0.285 nan 8.230 nan 0.000 0.432 201 E N -0.451 119.677 120.200 -0.120 0.000 2.047 201 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 201 E C 2.137 178.691 176.600 -0.078 0.000 0.987 201 E CA 1.782 58.137 56.400 -0.075 0.000 0.799 201 E CB -0.085 29.593 29.700 -0.037 0.000 0.752 201 E HN 0.399 nan 8.360 nan 0.000 0.449 202 T N 1.534 116.042 114.554 -0.076 0.000 2.720 202 T HA -0.136 4.213 4.350 -0.000 0.000 0.268 202 T C 1.918 176.571 174.700 -0.078 0.000 1.037 202 T CA 0.825 62.895 62.100 -0.051 0.000 1.144 202 T CB -0.180 68.683 68.868 -0.009 0.000 0.864 202 T HN 0.080 nan 8.240 nan 0.000 0.444 203 L N 0.585 121.710 121.223 -0.164 0.000 2.017 203 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 203 L C 3.072 179.886 176.870 -0.092 0.000 1.073 203 L CA 1.298 56.048 54.840 -0.150 0.000 0.745 203 L CB -0.704 41.190 42.059 -0.275 0.000 0.894 203 L HN 0.256 nan 8.230 nan 0.000 0.432 204 A N -0.585 122.174 122.820 -0.102 0.000 1.877 204 A HA -0.191 4.128 4.320 -0.000 0.000 0.216 204 A C 2.476 180.035 177.584 -0.042 0.000 1.186 204 A CA 2.093 54.090 52.037 -0.067 0.000 0.620 204 A CB -0.631 18.328 19.000 -0.067 0.000 0.822 204 A HN 0.386 nan 8.150 nan 0.000 0.443 205 S N -0.097 115.581 115.700 -0.038 0.000 2.399 205 S HA 0.013 4.483 4.470 -0.000 0.000 0.231 205 S C 1.968 176.559 174.600 -0.014 0.000 1.022 205 S CA 0.951 59.138 58.200 -0.022 0.000 0.983 205 S CB -0.329 62.861 63.200 -0.016 0.000 0.803 205 S HN 0.782 nan 8.310 nan 0.000 0.480 206 A N 0.480 123.291 122.820 -0.016 0.000 2.235 206 A HA 0.459 4.779 4.320 -0.000 0.000 0.208 206 A C 1.640 179.222 177.584 -0.003 0.000 1.172 206 A CA 0.729 52.763 52.037 -0.005 0.000 0.786 206 A CB -0.965 18.035 19.000 0.000 0.000 0.804 206 A HN 0.853 nan 8.150 nan 0.000 0.479 207 G N -1.315 107.479 108.800 -0.010 0.000 2.153 207 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.252 207 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.252 207 G C 0.028 174.928 174.900 -0.001 0.000 0.994 207 G CA 0.583 45.679 45.100 -0.007 0.000 0.698 207 G HN 0.482 nan 8.290 nan 0.000 0.521 208 L N -0.836 120.386 121.223 -0.003 0.000 2.352 208 L HA 0.908 5.248 4.340 -0.000 0.000 0.269 208 L C 0.921 177.792 176.870 0.001 0.000 1.034 208 L CA -0.714 54.136 54.840 0.017 0.000 0.806 208 L CB 1.205 43.285 42.059 0.034 0.000 1.244 208 L HN 0.366 nan 8.230 nan 0.000 0.447 209 R N 0.803 121.322 120.500 0.032 0.000 2.668 209 R HA 0.758 5.098 4.340 -0.000 0.000 0.279 209 R C -0.487 175.834 176.300 0.035 0.000 0.976 209 R CA -0.463 55.631 56.100 -0.009 0.000 0.978 209 R CB 1.701 31.973 30.300 -0.046 0.000 1.133 209 R HN 0.679 nan 8.270 nan 0.000 0.484 210 S N -0.590 115.085 115.700 -0.042 0.000 2.759 210 S HA 0.724 5.194 4.470 -0.000 0.000 0.310 210 S C -1.013 173.405 174.600 -0.303 0.000 1.123 210 S CA -0.369 57.828 58.200 -0.005 0.000 0.959 210 S CB 1.516 64.804 63.200 0.147 0.000 1.172 210 S HN 0.708 nan 8.310 nan 0.000 0.539 211 E N -0.379 119.558 120.200 -0.439 0.000 2.340 211 E HA 0.676 5.026 4.350 -0.000 0.000 0.273 211 E C 0.381 176.844 176.600 -0.229 0.000 0.891 211 E CA -0.180 55.890 56.400 -0.549 0.000 0.757 211 E CB 1.667 30.641 29.700 -1.210 0.000 1.231 211 E HN 0.610 nan 8.360 nan 0.000 0.439 212 A N 2.390 125.122 122.820 -0.147 0.000 1.917 212 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 212 A C 1.974 179.567 177.584 0.015 0.000 1.182 212 A CA 2.397 54.410 52.037 -0.039 0.000 0.633 212 A CB -0.895 18.082 19.000 -0.039 0.000 0.819 212 A HN 0.620 nan 8.150 nan 0.000 0.448 213 A N -2.105 120.700 122.820 -0.026 0.000 2.121 213 A HA -0.069 4.250 4.320 -0.000 0.000 0.218 213 A C 1.631 179.416 177.584 0.336 0.000 1.154 213 A CA 1.212 53.312 52.037 0.106 0.000 0.679 213 A CB -0.629 18.424 19.000 0.089 0.000 0.795 213 A HN 0.757 nan 8.150 nan 0.000 0.458 214 W N -0.853 120.489 121.300 0.070 0.000 3.290 214 W HA 0.347 5.007 4.660 -0.000 0.000 0.287 214 W C -0.161 176.420 176.519 0.103 0.000 1.288 214 W CA -0.601 56.798 57.345 0.089 0.000 1.725 214 W CB -0.610 28.924 29.460 0.123 0.000 1.103 214 W HN -0.050 nan 8.180 nan 0.000 0.670 215 V N 1.632 121.727 119.914 0.301 0.000 2.350 215 V HA 0.337 4.457 4.120 -0.000 0.000 0.285 215 V C -0.246 175.947 176.094 0.165 0.000 1.014 215 V CA -0.838 61.604 62.300 0.236 0.000 0.831 215 V CB 1.736 33.690 31.823 0.217 0.000 1.000 215 V HN -0.391 nan 8.190 nan 0.000 0.433 216 V N 3.856 123.851 119.914 0.136 0.000 2.448 216 V HA 0.429 4.549 4.120 -0.000 0.000 0.295 216 V C -0.354 175.779 176.094 0.066 0.000 1.025 216 V CA -0.811 61.539 62.300 0.083 0.000 0.859 216 V CB 2.069 33.923 31.823 0.051 0.000 0.988 216 V HN 0.759 nan 8.190 nan 0.000 0.431 217 D N 3.693 124.122 120.400 0.049 0.000 2.325 217 D HA 0.527 5.167 4.640 -0.000 0.000 0.251 217 D C 0.455 176.745 176.300 -0.016 0.000 1.196 217 D CA 0.304 54.316 54.000 0.020 0.000 0.866 217 D CB 2.163 42.970 40.800 0.012 0.000 1.101 217 D HN 0.655 nan 8.370 nan 0.000 0.476 218 A N 2.162 124.954 122.820 -0.046 0.000 1.962 218 A HA 0.795 5.115 4.320 -0.000 0.000 0.202 218 A C 0.711 178.236 177.584 -0.099 0.000 2.303 218 A CA 0.651 52.654 52.037 -0.056 0.000 1.341 218 A CB 0.472 19.444 19.000 -0.047 0.000 1.044 218 A HN 0.643 nan 8.150 nan 0.000 0.583 219 G N -3.189 105.536 108.800 -0.125 0.000 2.316 219 G HA2 0.314 4.274 3.960 -0.000 0.000 0.296 219 G HA3 0.314 4.274 3.960 -0.000 0.000 0.296 219 G C -0.543 174.352 174.900 -0.009 0.000 1.399 219 G CA -0.222 44.771 45.100 -0.178 0.000 0.833 219 G HN 0.445 nan 8.290 nan 0.000 0.565 220 W N 0.010 121.287 121.300 -0.038 0.000 2.658 220 W HA 0.235 4.894 4.660 -0.000 0.000 0.263 220 W C 0.884 177.367 176.519 -0.060 0.000 1.274 220 W CA -0.026 57.283 57.345 -0.061 0.000 1.343 220 W CB 0.545 29.975 29.460 -0.050 0.000 1.106 220 W HN 0.257 nan 8.180 nan 0.000 0.615 221 E N -0.146 120.163 120.200 0.182 0.000 2.232 221 E HA 0.275 4.624 4.350 -0.000 0.000 0.265 221 E C 1.029 177.649 176.600 0.033 0.000 1.001 221 E CA 0.018 56.472 56.400 0.089 0.000 0.870 221 E CB 1.030 30.772 29.700 0.070 0.000 1.175 221 E HN -0.105 nan 8.360 nan 0.000 0.407 222 A N 1.920 124.743 122.820 0.004 0.000 1.884 222 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 222 A C 1.519 179.092 177.584 -0.017 0.000 1.197 222 A CA 2.537 54.563 52.037 -0.019 0.000 0.637 222 A CB -0.777 18.205 19.000 -0.031 0.000 0.827 222 A HN 0.707 nan 8.150 nan 0.000 0.450 223 D N 0.318 120.712 120.400 -0.010 0.000 2.144 223 D HA -0.042 4.598 4.640 -0.000 0.000 0.199 223 D C 1.816 178.109 176.300 -0.013 0.000 0.984 223 D CA 1.672 55.664 54.000 -0.012 0.000 0.834 223 D CB -0.840 39.955 40.800 -0.007 0.000 0.955 223 D HN 0.440 nan 8.370 nan 0.000 0.465 224 A N 0.928 123.742 122.820 -0.009 0.000 1.897 224 A HA 0.150 4.470 4.320 -0.000 0.000 0.215 224 A C 2.467 180.038 177.584 -0.022 0.000 1.181 224 A CA 1.793 53.821 52.037 -0.015 0.000 0.620 224 A CB -1.285 17.704 19.000 -0.019 0.000 0.821 224 A HN 0.369 nan 8.150 nan 0.000 0.443 225 G N -0.408 108.378 108.800 -0.022 0.000 2.446 225 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 225 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 225 G C 1.841 176.716 174.900 -0.041 0.000 1.168 225 G CA 1.389 46.466 45.100 -0.039 0.000 0.771 225 G HN 0.472 nan 8.290 nan 0.000 0.551 226 S N 1.087 116.764 115.700 -0.037 0.000 2.359 226 S HA -0.084 4.386 4.470 -0.000 0.000 0.224 226 S C 2.806 177.389 174.600 -0.029 0.000 1.035 226 S CA 1.401 59.578 58.200 -0.039 0.000 1.018 226 S CB -0.496 62.682 63.200 -0.036 0.000 0.876 226 S HN 0.617 nan 8.310 nan 0.000 0.448 227 A N 1.342 124.150 122.820 -0.020 0.000 1.933 227 A HA 0.096 4.416 4.320 -0.000 0.000 0.218 227 A C 2.321 179.903 177.584 -0.003 0.000 1.175 227 A CA 1.756 53.787 52.037 -0.010 0.000 0.628 227 A CB -0.974 18.021 19.000 -0.008 0.000 0.814 227 A HN 0.527 nan 8.150 nan 0.000 0.444 228 A N -0.628 122.185 122.820 -0.011 0.000 1.929 228 A HA 0.062 4.382 4.320 -0.000 0.000 0.216 228 A C 2.122 179.708 177.584 0.003 0.000 1.176 228 A CA 1.304 53.338 52.037 -0.005 0.000 0.628 228 A CB -0.476 18.509 19.000 -0.024 0.000 0.816 228 A HN 0.442 nan 8.150 nan 0.000 0.444 229 L N 0.281 121.497 121.223 -0.012 0.000 1.989 229 L HA -0.205 4.135 4.340 -0.000 0.000 0.211 229 L C 2.082 178.977 176.870 0.041 0.000 1.071 229 L CA 2.094 56.931 54.840 -0.004 0.000 0.749 229 L CB -1.262 40.775 42.059 -0.038 0.000 0.890 229 L HN 0.397 nan 8.230 nan 0.000 0.431 230 N N -0.398 118.315 118.700 0.023 0.000 2.060 230 N HA -0.199 4.541 4.740 -0.000 0.000 0.195 230 N C 1.651 177.226 175.510 0.108 0.000 1.028 230 N CA 2.235 55.320 53.050 0.059 0.000 0.861 230 N CB -0.285 38.216 38.487 0.023 0.000 1.029 230 N HN 0.401 nan 8.380 nan 0.000 0.428 231 T N 1.792 116.388 114.554 0.070 0.000 2.746 231 T HA -0.007 4.343 4.350 -0.000 0.000 0.267 231 T C 2.153 176.903 174.700 0.083 0.000 1.039 231 T CA 0.586 62.727 62.100 0.069 0.000 1.142 231 T CB -0.124 68.773 68.868 0.048 0.000 0.866 231 T HN 0.169 nan 8.240 nan 0.000 0.444 232 L N -0.512 120.762 121.223 0.085 0.000 2.056 232 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 232 L C 2.363 179.285 176.870 0.087 0.000 1.078 232 L CA 1.438 56.327 54.840 0.082 0.000 0.749 232 L CB -0.551 41.537 42.059 0.049 0.000 0.901 232 L HN 0.261 nan 8.230 nan 0.000 0.433 233 Y N 1.065 121.360 120.300 -0.009 0.000 2.114 233 Y HA -0.331 4.219 4.550 -0.000 0.000 0.284 233 Y C 2.912 178.815 175.900 0.004 0.000 1.143 233 Y CA 2.570 60.663 58.100 -0.012 0.000 1.135 233 Y CB -0.437 38.012 38.460 -0.018 0.000 0.980 233 Y HN 0.029 nan 8.280 nan 0.000 0.499 234 R N 0.072 120.623 120.500 0.086 0.000 2.092 234 R HA 0.064 4.404 4.340 -0.000 0.000 0.231 234 R C 2.381 178.666 176.300 -0.024 0.000 1.119 234 R CA 1.653 57.760 56.100 0.010 0.000 0.970 234 R CB -1.972 28.384 30.300 0.092 0.000 0.864 234 R HN 0.585 nan 8.270 nan 0.000 0.440 235 G N -1.452 107.358 108.800 0.016 0.000 2.608 235 G HA2 0.322 4.281 3.960 -0.000 0.000 0.210 235 G HA3 0.322 4.281 3.960 -0.000 0.000 0.210 235 G C 1.489 176.420 174.900 0.052 0.000 1.139 235 G CA 0.790 45.909 45.100 0.032 0.000 0.812 235 G HN 0.827 nan 8.290 nan 0.000 0.529 236 A N 0.139 122.995 122.820 0.061 0.000 2.390 236 A HA 0.321 4.641 4.320 -0.000 0.000 0.232 236 A C 1.087 178.693 177.584 0.037 0.000 1.233 236 A CA 0.272 52.385 52.037 0.127 0.000 0.907 236 A CB -0.115 19.010 19.000 0.208 0.000 0.967 236 A HN 0.167 nan 8.150 nan 0.000 0.512 237 N N -0.959 117.702 118.700 -0.066 0.000 2.747 237 N HA -0.171 4.569 4.740 -0.000 0.000 0.249 237 N C -0.080 175.353 175.510 -0.130 0.000 1.107 237 N CA 0.890 53.858 53.050 -0.136 0.000 0.707 237 N CB -1.597 36.851 38.487 -0.066 0.000 1.054 237 N HN 0.613 nan 8.380 nan 0.000 0.555 238 L N 0.160 121.320 121.223 -0.105 0.000 2.559 238 L HA 0.322 4.662 4.340 -0.000 0.000 0.274 238 L C 1.512 178.382 176.870 0.000 0.000 1.205 238 L CA 1.673 56.467 54.840 -0.076 0.000 0.907 238 L CB 0.170 42.218 42.059 -0.020 0.000 1.153 238 L HN 0.437 nan 8.230 nan 0.000 0.490 239 G N 1.150 109.940 108.800 -0.017 0.000 2.234 239 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.260 239 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.260 239 G C 0.323 175.234 174.900 0.019 0.000 0.987 239 G CA 0.584 45.705 45.100 0.035 0.000 0.625 239 G HN 0.986 nan 8.290 nan 0.000 0.532 240 K N 0.037 120.415 120.400 -0.037 0.000 2.240 240 K HA 0.971 5.291 4.320 -0.000 0.000 0.237 240 K C -0.085 176.495 176.600 -0.034 0.000 1.027 240 K CA 0.381 56.639 56.287 -0.048 0.000 0.937 240 K CB -0.679 31.753 32.500 -0.113 0.000 1.171 240 K HN 0.939 nan 8.250 nan 0.000 0.479 241 P HA -0.319 nan 4.420 nan 0.000 0.216 241 P C 1.188 178.485 177.300 -0.005 0.000 1.062 241 P CA 3.496 66.590 63.100 -0.011 0.000 0.995 241 P CB -0.750 30.943 31.700 -0.011 0.000 0.762 242 D N -2.210 118.192 120.400 0.003 0.000 2.395 242 D HA 0.458 5.098 4.640 -0.000 0.000 0.213 242 D C 0.990 177.311 176.300 0.035 0.000 1.110 242 D CA 0.802 54.819 54.000 0.028 0.000 0.835 242 D CB 0.004 40.834 40.800 0.049 0.000 0.965 242 D HN 0.788 nan 8.370 nan 0.000 0.505 243 G N 0.548 109.336 108.800 -0.020 0.000 2.563 243 G HA2 0.529 4.489 3.960 -0.000 0.000 0.283 243 G HA3 0.529 4.489 3.960 -0.000 0.000 0.283 243 G C -2.495 172.258 174.900 -0.246 0.000 1.309 243 G CA -0.935 44.112 45.100 -0.088 0.000 1.022 243 G HN 0.143 nan 8.290 nan 0.000 0.501 244 P HA 0.115 nan 4.420 nan 0.000 0.269 244 P C 0.661 177.806 177.300 -0.260 0.000 1.209 244 P CA 0.155 62.903 63.100 -0.587 0.000 0.776 244 P CB 0.897 32.068 31.700 -0.882 0.000 0.876 245 T N -1.503 112.967 114.554 -0.140 0.000 3.069 245 T HA 0.524 4.874 4.350 -0.000 0.000 0.252 245 T C 0.509 175.149 174.700 -0.100 0.000 1.053 245 T CA -0.093 62.006 62.100 -0.003 0.000 0.964 245 T CB 0.120 69.119 68.868 0.218 0.000 1.005 245 T HN 0.590 nan 8.240 nan 0.000 0.532 246 A N 0.295 122.974 122.820 -0.235 0.000 2.594 246 A HA 0.779 5.099 4.320 -0.000 0.000 0.295 246 A C -1.596 175.864 177.584 -0.205 0.000 1.071 246 A CA -0.771 51.059 52.037 -0.346 0.000 0.685 246 A CB 2.001 20.549 19.000 -0.753 0.000 1.285 246 A HN 0.502 nan 8.150 nan 0.000 0.405 247 V N 1.735 121.550 119.914 -0.166 0.000 2.760 247 V HA 0.666 4.786 4.120 -0.000 0.000 0.309 247 V C -1.144 174.877 176.094 -0.121 0.000 1.077 247 V CA -0.467 61.757 62.300 -0.126 0.000 0.910 247 V CB 1.967 33.712 31.823 -0.130 0.000 1.008 247 V HN 0.954 nan 8.190 nan 0.000 0.424 248 V N 6.846 126.686 119.914 -0.122 0.000 2.439 248 V HA 0.540 4.660 4.120 -0.000 0.000 0.282 248 V C -0.221 175.623 176.094 -0.416 0.000 1.039 248 V CA -0.417 61.795 62.300 -0.147 0.000 0.913 248 V CB 1.686 33.540 31.823 0.053 0.000 0.983 248 V HN 0.665 nan 8.190 nan 0.000 0.460 249 V N 4.083 123.795 119.914 -0.335 0.000 2.409 249 V HA 0.438 4.557 4.120 -0.000 0.000 0.291 249 V C 1.022 176.924 176.094 -0.321 0.000 1.020 249 V CA 0.091 62.163 62.300 -0.380 0.000 0.848 249 V CB 1.335 33.028 31.823 -0.217 0.000 0.990 249 V HN 0.988 nan 8.190 nan 0.000 0.430 250 A N 3.660 126.250 122.820 -0.384 0.000 2.019 250 A HA 0.056 4.376 4.320 -0.000 0.000 0.219 250 A C 1.197 178.768 177.584 -0.021 0.000 1.164 250 A CA 1.529 53.503 52.037 -0.105 0.000 0.644 250 A CB 0.037 19.103 19.000 0.110 0.000 0.805 250 A HN 0.706 nan 8.150 nan 0.000 0.449 251 S N -2.801 112.884 115.700 -0.025 0.000 2.546 251 S HA 0.388 4.858 4.470 -0.000 0.000 0.274 251 S C 0.574 175.110 174.600 -0.107 0.000 1.121 251 S CA 0.040 58.155 58.200 -0.143 0.000 0.887 251 S CB 1.815 64.844 63.200 -0.285 0.000 1.094 251 S HN 0.490 nan 8.310 nan 0.000 0.474 252 V N 3.957 123.785 119.914 -0.143 0.000 2.490 252 V HA -0.090 4.029 4.120 -0.000 0.000 0.250 252 V C 1.635 177.663 176.094 -0.110 0.000 1.061 252 V CA 2.282 64.508 62.300 -0.123 0.000 1.064 252 V CB -0.723 31.020 31.823 -0.134 0.000 0.670 252 V HN 0.832 nan 8.190 nan 0.000 0.461 253 N N 1.071 119.716 118.700 -0.093 0.000 2.142 253 N HA -0.033 4.707 4.740 -0.000 0.000 0.186 253 N C 1.894 177.374 175.510 -0.050 0.000 1.023 253 N CA 1.684 54.689 53.050 -0.075 0.000 0.852 253 N CB -0.752 37.708 38.487 -0.045 0.000 0.998 253 N HN 0.553 nan 8.380 nan 0.000 0.424 254 A N 0.848 123.658 122.820 -0.015 0.000 1.978 254 A HA -0.038 4.282 4.320 -0.000 0.000 0.220 254 A C 2.284 179.832 177.584 -0.060 0.000 1.170 254 A CA 1.946 53.971 52.037 -0.020 0.000 0.636 254 A CB -0.795 18.213 19.000 0.013 0.000 0.810 254 A HN 0.322 nan 8.150 nan 0.000 0.448 255 A N -0.741 122.032 122.820 -0.079 0.000 1.969 255 A HA 0.071 4.391 4.320 -0.000 0.000 0.218 255 A C 2.185 179.713 177.584 -0.092 0.000 1.169 255 A CA 1.631 53.611 52.037 -0.095 0.000 0.635 255 A CB -0.673 18.265 19.000 -0.103 0.000 0.810 255 A HN 0.370 nan 8.150 nan 0.000 0.445 256 V N -0.186 119.671 119.914 -0.094 0.000 2.379 256 V HA -0.120 3.999 4.120 -0.000 0.000 0.245 256 V C 2.832 178.878 176.094 -0.081 0.000 1.044 256 V CA 1.745 63.987 62.300 -0.098 0.000 1.036 256 V CB -1.433 30.317 31.823 -0.121 0.000 0.664 256 V HN 0.579 nan 8.190 nan 0.000 0.453 257 G N -0.055 108.704 108.800 -0.070 0.000 2.440 257 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 257 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 257 G C 1.770 176.632 174.900 -0.064 0.000 1.154 257 G CA 1.208 46.273 45.100 -0.058 0.000 0.767 257 G HN 0.604 nan 8.290 nan 0.000 0.552 258 A N 0.376 123.154 122.820 -0.070 0.000 1.902 258 A HA 0.073 4.393 4.320 -0.000 0.000 0.217 258 A C 2.372 179.908 177.584 -0.080 0.000 1.181 258 A CA 1.760 53.752 52.037 -0.075 0.000 0.623 258 A CB -0.448 18.502 19.000 -0.084 0.000 0.818 258 A HN 0.530 nan 8.150 nan 0.000 0.443 259 L N 0.080 121.254 121.223 -0.082 0.000 2.017 259 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 259 L C 2.438 179.260 176.870 -0.081 0.000 1.073 259 L CA 2.718 57.507 54.840 -0.084 0.000 0.745 259 L CB -0.788 41.218 42.059 -0.088 0.000 0.894 259 L HN 0.279 nan 8.230 nan 0.000 0.432 260 S N -0.707 114.949 115.700 -0.073 0.000 2.359 260 S HA -0.206 4.263 4.470 -0.000 0.000 0.224 260 S C 1.800 176.355 174.600 -0.075 0.000 1.035 260 S CA 1.903 60.063 58.200 -0.065 0.000 1.018 260 S CB -0.820 62.347 63.200 -0.055 0.000 0.876 260 S HN 0.628 nan 8.310 nan 0.000 0.448 261 T N 2.344 116.849 114.554 -0.081 0.000 2.788 261 T HA -0.002 4.348 4.350 -0.000 0.000 0.268 261 T C 2.156 176.773 174.700 -0.139 0.000 1.044 261 T CA 1.136 63.176 62.100 -0.101 0.000 1.139 261 T CB -0.516 68.298 68.868 -0.091 0.000 0.867 261 T HN 0.467 nan 8.240 nan 0.000 0.454 262 A N 1.358 124.103 122.820 -0.125 0.000 1.908 262 A HA -0.016 4.304 4.320 -0.000 0.000 0.218 262 A C 2.298 179.805 177.584 -0.129 0.000 1.181 262 A CA 1.258 53.212 52.037 -0.137 0.000 0.627 262 A CB -0.861 18.082 19.000 -0.095 0.000 0.818 262 A HN 0.473 nan 8.150 nan 0.000 0.445 263 L N -1.346 119.817 121.223 -0.099 0.000 2.017 263 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 263 L C 2.887 179.708 176.870 -0.083 0.000 1.073 263 L CA 1.524 56.316 54.840 -0.080 0.000 0.745 263 L CB -0.498 41.523 42.059 -0.063 0.000 0.894 263 L HN 0.340 nan 8.230 nan 0.000 0.432 264 R N 0.067 120.514 120.500 -0.090 0.000 2.081 264 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 264 R C 2.240 178.471 176.300 -0.116 0.000 1.131 264 R CA 1.191 57.240 56.100 -0.085 0.000 0.960 264 R CB -0.378 29.875 30.300 -0.078 0.000 0.856 264 R HN 0.331 nan 8.270 nan 0.000 0.436 265 L N -0.577 120.534 121.223 -0.188 0.000 2.450 265 L HA -0.073 4.267 4.340 -0.000 0.000 0.224 265 L C 1.378 178.134 176.870 -0.189 0.000 1.149 265 L CA 1.034 55.702 54.840 -0.287 0.000 0.816 265 L CB -0.166 41.525 42.059 -0.613 0.000 0.932 265 L HN 0.592 nan 8.230 nan 0.000 0.449 266 G N -0.399 108.331 108.800 -0.116 0.000 2.176 266 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.232 266 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.232 266 G C 0.194 175.073 174.900 -0.034 0.000 0.986 266 G CA -0.392 44.675 45.100 -0.055 0.000 0.643 266 G HN 0.180 nan 8.290 nan 0.000 0.522 267 L N 1.496 122.685 121.223 -0.056 0.000 2.410 267 L HA 0.372 4.712 4.340 -0.000 0.000 0.273 267 L C 1.288 178.142 176.870 -0.027 0.000 1.152 267 L CA -0.524 54.305 54.840 -0.019 0.000 0.855 267 L CB 0.500 42.547 42.059 -0.020 0.000 1.129 267 L HN 0.147 nan 8.230 nan 0.000 0.463 268 R N 2.717 123.209 120.500 -0.012 0.000 2.442 268 R HA 0.334 4.674 4.340 -0.000 0.000 0.291 268 R C -0.906 175.376 176.300 -0.030 0.000 1.069 268 R CA -0.402 55.685 56.100 -0.021 0.000 1.022 268 R CB 0.796 31.090 30.300 -0.009 0.000 0.976 268 R HN 0.318 nan 8.270 nan 0.000 0.443 269 V N 5.736 125.619 119.914 -0.053 0.000 2.409 269 V HA 0.212 4.332 4.120 -0.000 0.000 0.291 269 V C -1.423 174.626 176.094 -0.075 0.000 1.020 269 V CA -1.257 61.005 62.300 -0.062 0.000 0.848 269 V CB 1.886 33.658 31.823 -0.084 0.000 0.990 269 V HN 0.794 nan 8.190 nan 0.000 0.430 270 P HA 0.149 nan 4.420 nan 0.000 0.261 270 P C 0.765 178.070 177.300 0.009 0.000 1.268 270 P CA 0.146 63.237 63.100 -0.015 0.000 0.833 270 P CB 0.900 32.601 31.700 0.002 0.000 1.231 271 E N 0.837 121.037 120.200 0.000 0.000 2.031 271 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 271 E C 1.532 178.143 176.600 0.018 0.000 0.994 271 E CA 1.510 57.916 56.400 0.009 0.000 0.800 271 E CB -0.486 29.215 29.700 0.003 0.000 0.752 271 E HN 0.239 nan 8.360 nan 0.000 0.447 272 D N -0.844 119.563 120.400 0.013 0.000 2.305 272 D HA 0.090 4.730 4.640 -0.000 0.000 0.206 272 D C -0.040 176.273 176.300 0.022 0.000 0.974 272 D CA 0.340 54.352 54.000 0.020 0.000 0.871 272 D CB 0.555 41.368 40.800 0.022 0.000 0.947 272 D HN 0.011 nan 8.370 nan 0.000 0.516 273 L N -0.078 121.150 121.223 0.009 0.000 2.588 273 L HA 0.281 4.621 4.340 -0.000 0.000 0.263 273 L C -1.197 175.648 176.870 -0.040 0.000 0.935 273 L CA -0.333 54.496 54.840 -0.019 0.000 0.891 273 L CB 2.225 44.264 42.059 -0.033 0.000 1.318 273 L HN -0.378 nan 8.230 nan 0.000 0.409 274 S N 4.949 120.595 115.700 -0.089 0.000 2.586 274 S HA 0.778 5.248 4.470 -0.000 0.000 0.274 274 S C -0.432 174.085 174.600 -0.138 0.000 1.281 274 S CA -0.328 57.801 58.200 -0.119 0.000 1.035 274 S CB 0.746 63.827 63.200 -0.199 0.000 0.962 274 S HN 0.490 nan 8.310 nan 0.000 0.512 275 I N 2.455 122.971 120.570 -0.090 0.000 2.534 275 I HA 0.432 4.602 4.170 -0.000 0.000 0.288 275 I C -1.184 174.902 176.117 -0.051 0.000 1.077 275 I CA -0.805 60.444 61.300 -0.085 0.000 1.051 275 I CB 2.031 39.979 38.000 -0.086 0.000 1.234 275 I HN 0.230 nan 8.210 nan 0.000 0.425 276 V N 4.129 124.014 119.914 -0.048 0.000 2.540 276 V HA 0.726 4.846 4.120 -0.000 0.000 0.302 276 V C 0.381 176.440 176.094 -0.059 0.000 1.035 276 V CA -0.516 61.772 62.300 -0.020 0.000 0.873 276 V CB 1.747 33.593 31.823 0.039 0.000 0.992 276 V HN 0.892 nan 8.190 nan 0.000 0.428 277 G N 3.345 112.107 108.800 -0.064 0.000 2.417 277 G HA2 0.775 4.735 3.960 -0.000 0.000 0.334 277 G HA3 0.775 4.735 3.960 -0.000 0.000 0.334 277 G C -0.944 173.913 174.900 -0.071 0.000 1.150 277 G CA -0.715 44.334 45.100 -0.086 0.000 0.923 277 G HN 0.612 nan 8.290 nan 0.000 0.485 278 I N 1.684 122.204 120.570 -0.083 0.000 2.359 278 I HA 0.316 4.486 4.170 -0.000 0.000 0.294 278 I C -0.243 175.806 176.117 -0.113 0.000 0.987 278 I CA -0.535 60.721 61.300 -0.073 0.000 1.225 278 I CB 1.236 39.210 38.000 -0.043 0.000 1.366 278 I HN 0.479 nan 8.210 nan 0.000 0.466 279 N N 2.615 121.256 118.700 -0.099 0.000 5.219 279 N HA -0.121 4.619 4.740 -0.000 0.000 0.370 279 N C -1.075 174.379 175.510 -0.093 0.000 1.619 279 N CA 0.361 53.347 53.050 -0.106 0.000 2.632 279 N CB -0.151 38.243 38.487 -0.155 0.000 0.520 279 N HN 0.639 nan 8.380 nan 0.000 0.698 280 T N 0.726 115.233 114.554 -0.078 0.000 2.916 280 T HA 0.772 5.122 4.350 -0.000 0.000 0.298 280 T C -0.165 174.502 174.700 -0.055 0.000 1.031 280 T CA -0.463 61.597 62.100 -0.066 0.000 0.993 280 T CB 2.108 70.951 68.868 -0.042 0.000 1.045 280 T HN 0.727 nan 8.240 nan 0.000 0.454 281 T N -1.078 113.430 114.554 -0.076 0.000 2.865 281 T HA 0.464 4.814 4.350 -0.000 0.000 0.294 281 T C 1.227 175.898 174.700 -0.048 0.000 1.119 281 T CA -1.112 60.947 62.100 -0.068 0.000 1.007 281 T CB 1.245 70.000 68.868 -0.189 0.000 1.225 281 T HN 0.804 nan 8.240 nan 0.000 0.515 282 W N 0.713 122.011 121.300 -0.003 0.000 2.325 282 W HA -0.131 4.528 4.660 -0.000 0.000 0.299 282 W C 1.002 177.522 176.519 0.002 0.000 1.215 282 W CA 1.172 58.517 57.345 0.001 0.000 1.244 282 W CB -1.665 27.798 29.460 0.005 0.000 1.140 282 W HN 0.397 nan 8.180 nan 0.000 0.523 283 V N 2.846 122.132 119.914 -1.047 0.000 2.295 283 V HA -0.361 3.759 4.120 -0.000 0.000 0.246 283 V C 3.032 178.910 176.094 -0.360 0.000 1.049 283 V CA 3.166 64.910 62.300 -0.926 0.000 1.024 283 V CB -1.452 29.792 31.823 -0.965 0.000 0.648 283 V HN 0.403 nan 8.190 nan 0.000 0.447 284 S N -0.473 115.069 115.700 -0.264 0.000 2.423 284 S HA -0.180 4.290 4.470 -0.000 0.000 0.231 284 S C 1.545 176.099 174.600 -0.076 0.000 1.014 284 S CA 1.398 59.509 58.200 -0.148 0.000 0.965 284 S CB -0.354 62.771 63.200 -0.125 0.000 0.785 284 S HN 0.553 nan 8.310 nan 0.000 0.495 285 D N 0.886 121.263 120.400 -0.039 0.000 2.348 285 D HA 0.162 4.802 4.640 -0.000 0.000 0.211 285 D C 1.463 177.802 176.300 0.065 0.000 0.998 285 D CA 0.786 54.800 54.000 0.024 0.000 0.873 285 D CB 0.113 40.947 40.800 0.057 0.000 0.925 285 D HN 0.472 nan 8.370 nan 0.000 0.524 286 T N -0.151 114.446 114.554 0.072 0.000 3.004 286 T HA 0.056 4.406 4.350 -0.000 0.000 0.243 286 T C 1.192 175.954 174.700 0.103 0.000 1.020 286 T CA 0.181 62.359 62.100 0.130 0.000 1.145 286 T CB 0.243 69.263 68.868 0.253 0.000 0.876 286 T HN 0.021 nan 8.240 nan 0.000 0.449 287 V N 0.253 120.194 119.914 0.045 0.000 3.332 287 V HA 0.246 4.365 4.120 -0.000 0.000 0.305 287 V C -0.355 175.811 176.094 0.119 0.000 1.114 287 V CA -0.766 61.568 62.300 0.057 0.000 1.194 287 V CB -0.051 31.762 31.823 -0.017 0.000 1.027 287 V HN 0.383 nan 8.190 nan 0.000 0.492 288 Y N 4.367 124.662 120.300 -0.009 0.000 2.338 288 Y HA 0.725 5.274 4.550 -0.000 0.000 0.333 288 Y C -2.140 173.752 175.900 -0.012 0.000 0.968 288 Y CA -2.698 55.399 58.100 -0.005 0.000 1.123 288 Y CB 1.527 39.988 38.460 0.002 0.000 1.165 288 Y HN 0.797 nan 8.280 nan 0.000 0.452 289 P HA 0.347 nan 4.420 nan 0.000 0.274 289 P C -1.065 176.131 177.300 -0.172 0.000 1.231 289 P CA -0.385 62.382 63.100 -0.554 0.000 0.790 289 P CB 1.173 32.591 31.700 -0.471 0.000 0.951 290 A N 3.068 125.846 122.820 -0.069 0.000 2.409 290 A HA 0.281 4.601 4.320 -0.000 0.000 0.262 290 A C 0.401 177.956 177.584 -0.048 0.000 1.113 290 A CA -0.568 51.456 52.037 -0.022 0.000 0.790 290 A CB -0.413 18.601 19.000 0.024 0.000 1.046 290 A HN 0.620 nan 8.150 nan 0.000 0.496 291 L N 2.631 123.820 121.223 -0.056 0.000 2.462 291 L HA 0.089 4.429 4.340 -0.000 0.000 0.272 291 L C 0.752 177.593 176.870 -0.049 0.000 1.166 291 L CA 0.009 54.812 54.840 -0.061 0.000 0.880 291 L CB 0.581 42.594 42.059 -0.076 0.000 1.142 291 L HN 0.755 nan 8.230 nan 0.000 0.473 292 T N 2.505 117.036 114.554 -0.038 0.000 2.888 292 T HA 0.259 4.609 4.350 -0.000 0.000 0.301 292 T C 0.306 174.977 174.700 -0.048 0.000 1.001 292 T CA -0.147 61.931 62.100 -0.038 0.000 1.147 292 T CB 0.388 69.254 68.868 -0.003 0.000 0.931 292 T HN 0.787 nan 8.240 nan 0.000 0.541 293 T N -0.558 113.959 114.554 -0.061 0.000 2.865 293 T HA 0.676 5.026 4.350 -0.000 0.000 0.294 293 T C -0.863 173.801 174.700 -0.059 0.000 1.119 293 T CA -0.864 61.201 62.100 -0.059 0.000 1.007 293 T CB 1.324 70.154 68.868 -0.063 0.000 1.225 293 T HN 0.234 nan 8.240 nan 0.000 0.515 294 V N 1.370 121.255 119.914 -0.048 0.000 2.350 294 V HA 0.522 4.642 4.120 -0.000 0.000 0.285 294 V C 0.296 176.365 176.094 -0.040 0.000 1.014 294 V CA -0.894 61.383 62.300 -0.038 0.000 0.831 294 V CB 1.089 32.903 31.823 -0.015 0.000 1.000 294 V HN 0.909 nan 8.190 nan 0.000 0.433 295 R N 4.696 125.173 120.500 -0.038 0.000 2.347 295 R HA 0.565 4.905 4.340 -0.000 0.000 0.304 295 R C -0.990 175.291 176.300 -0.031 0.000 1.072 295 R CA -0.182 55.897 56.100 -0.036 0.000 0.980 295 R CB 0.478 30.761 30.300 -0.028 0.000 0.986 295 R HN 0.667 nan 8.270 nan 0.000 0.448 296 L N 6.267 127.467 121.223 -0.038 0.000 2.330 296 L HA 0.506 4.846 4.340 -0.000 0.000 0.271 296 L C -1.803 175.048 176.870 -0.032 0.000 1.013 296 L CA -2.339 52.481 54.840 -0.033 0.000 0.816 296 L CB 2.170 44.203 42.059 -0.043 0.000 1.287 296 L HN 0.614 nan 8.230 nan 0.000 0.435 297 P HA 0.140 nan 4.420 nan 0.000 0.238 297 P C 0.622 177.906 177.300 -0.027 0.000 1.794 297 P CA -0.085 63.001 63.100 -0.022 0.000 1.088 297 P CB 0.265 31.955 31.700 -0.016 0.000 1.923 298 L N 0.715 121.918 121.223 -0.033 0.000 2.093 298 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 298 L C 2.803 179.649 176.870 -0.040 0.000 1.085 298 L CA 1.408 56.225 54.840 -0.038 0.000 0.755 298 L CB -0.532 41.502 42.059 -0.042 0.000 0.904 298 L HN 0.268 nan 8.230 nan 0.000 0.435 299 Q N 0.284 120.061 119.800 -0.039 0.000 2.046 299 Q HA -0.256 4.084 4.340 -0.000 0.000 0.200 299 Q C 2.328 178.301 176.000 -0.046 0.000 0.975 299 Q CA 1.436 57.210 55.803 -0.049 0.000 0.836 299 Q CB 0.082 28.795 28.738 -0.042 0.000 0.896 299 Q HN 0.168 nan 8.270 nan 0.000 0.428 300 R N 0.400 120.880 120.500 -0.033 0.000 2.105 300 R HA -0.168 4.172 4.340 -0.000 0.000 0.239 300 R C 2.182 178.467 176.300 -0.025 0.000 1.135 300 R CA 1.341 57.426 56.100 -0.026 0.000 0.967 300 R CB -0.714 29.575 30.300 -0.018 0.000 0.861 300 R HN 0.393 nan 8.270 nan 0.000 0.442 301 L N -0.464 120.744 121.223 -0.025 0.000 2.042 301 L HA -0.007 4.333 4.340 -0.000 0.000 0.210 301 L C 2.088 178.943 176.870 -0.023 0.000 1.076 301 L CA 2.361 57.190 54.840 -0.019 0.000 0.749 301 L CB -0.970 41.079 42.059 -0.017 0.000 0.893 301 L HN 0.314 nan 8.230 nan 0.000 0.432 302 G N -1.432 107.344 108.800 -0.040 0.000 2.408 302 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 302 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 302 G C 1.405 176.271 174.900 -0.056 0.000 1.150 302 G CA 0.747 45.815 45.100 -0.054 0.000 0.776 302 G HN 0.519 nan 8.290 nan 0.000 0.542 303 E N -0.066 120.102 120.200 -0.053 0.000 2.047 303 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 303 E C 2.743 179.329 176.600 -0.023 0.000 0.987 303 E CA 0.974 57.349 56.400 -0.041 0.000 0.799 303 E CB -0.139 29.541 29.700 -0.034 0.000 0.752 303 E HN 0.265 nan 8.360 nan 0.000 0.449 304 V N 1.427 121.330 119.914 -0.017 0.000 2.295 304 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 304 V C 2.310 178.398 176.094 -0.010 0.000 1.049 304 V CA 1.923 64.218 62.300 -0.009 0.000 1.024 304 V CB -0.740 31.079 31.823 -0.005 0.000 0.648 304 V HN 0.335 nan 8.190 nan 0.000 0.447 305 A N -0.067 122.747 122.820 -0.012 0.000 1.898 305 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 305 A C 2.441 180.017 177.584 -0.014 0.000 1.181 305 A CA 2.013 54.046 52.037 -0.007 0.000 0.620 305 A CB -0.817 18.183 19.000 -0.001 0.000 0.819 305 A HN 0.567 nan 8.150 nan 0.000 0.442 306 A N 0.131 122.937 122.820 -0.025 0.000 1.908 306 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 306 A C 1.809 179.362 177.584 -0.052 0.000 1.181 306 A CA 1.949 53.964 52.037 -0.037 0.000 0.627 306 A CB -0.610 18.361 19.000 -0.049 0.000 0.818 306 A HN 0.494 nan 8.150 nan 0.000 0.445 307 D N -0.323 120.053 120.400 -0.042 0.000 2.097 307 D HA -0.094 4.545 4.640 -0.000 0.000 0.197 307 D C 2.126 178.403 176.300 -0.037 0.000 0.984 307 D CA 1.479 55.449 54.000 -0.049 0.000 0.826 307 D CB -0.465 40.330 40.800 -0.007 0.000 0.973 307 D HN 0.214 nan 8.370 nan 0.000 0.460 308 V N 1.353 121.259 119.914 -0.013 0.000 2.332 308 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 308 V C 2.484 178.592 176.094 0.023 0.000 1.055 308 V CA 1.095 63.397 62.300 0.004 0.000 1.038 308 V CB -0.431 31.392 31.823 0.000 0.000 0.651 308 V HN 0.123 nan 8.190 nan 0.000 0.450 309 L N -0.520 120.709 121.223 0.011 0.000 1.994 309 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 309 L C 2.317 179.202 176.870 0.024 0.000 1.071 309 L CA 2.107 56.971 54.840 0.040 0.000 0.745 309 L CB -0.544 41.527 42.059 0.019 0.000 0.892 309 L HN 0.212 nan 8.230 nan 0.000 0.431 310 M N -1.043 118.525 119.600 -0.054 0.000 2.117 310 M HA -0.183 4.296 4.480 -0.000 0.000 0.262 310 M C 2.126 178.366 176.300 -0.100 0.000 1.065 310 M CA 1.518 56.744 55.300 -0.122 0.000 1.114 310 M CB -0.507 31.925 32.600 -0.280 0.000 1.361 310 M HN 0.260 nan 8.290 nan 0.000 0.408 311 E N -0.443 119.716 120.200 -0.068 0.000 2.118 311 E HA -0.253 4.096 4.350 -0.000 0.000 0.195 311 E C 1.806 178.414 176.600 0.014 0.000 0.992 311 E CA 1.550 57.936 56.400 -0.024 0.000 0.804 311 E CB -0.523 29.177 29.700 0.000 0.000 0.741 311 E HN 0.598 nan 8.360 nan 0.000 0.458 312 H N 0.539 119.588 119.070 -0.035 0.000 2.423 312 H HA 0.008 4.564 4.556 -0.000 0.000 0.297 312 H C 2.025 177.340 175.328 -0.021 0.000 1.075 312 H CA 1.108 57.143 56.048 -0.021 0.000 1.342 312 H CB -0.184 29.568 29.762 -0.016 0.000 1.395 312 H HN 0.043 nan 8.280 nan 0.000 0.530 313 L N -0.901 120.214 121.223 -0.180 0.000 2.240 313 L HA 0.067 4.407 4.340 -0.000 0.000 0.211 313 L C 2.421 179.197 176.870 -0.157 0.000 1.106 313 L CA 0.825 55.543 54.840 -0.204 0.000 0.793 313 L CB -0.197 41.805 42.059 -0.094 0.000 0.927 313 L HN 0.440 nan 8.230 nan 0.000 0.446 314 G N -1.264 107.470 108.800 -0.111 0.000 2.920 314 G HA2 0.270 4.230 3.960 -0.000 0.000 0.208 314 G HA3 0.270 4.230 3.960 -0.000 0.000 0.208 314 G C 1.171 176.027 174.900 -0.073 0.000 1.159 314 G CA 0.577 45.633 45.100 -0.073 0.000 0.784 314 G HN 0.491 nan 8.290 nan 0.000 0.535 315 G N -0.700 108.030 108.800 -0.117 0.000 2.211 315 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.201 315 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.201 315 G C 0.533 175.418 174.900 -0.024 0.000 0.997 315 G CA -0.304 44.744 45.100 -0.087 0.000 0.652 315 G HN 0.544 nan 8.290 nan 0.000 0.500 316 R N 0.802 121.309 120.500 0.011 0.000 2.615 316 R HA 0.627 4.967 4.340 -0.000 0.000 0.270 316 R C 0.989 177.396 176.300 0.179 0.000 1.081 316 R CA 0.204 56.346 56.100 0.071 0.000 1.154 316 R CB 0.613 30.945 30.300 0.053 0.000 1.063 316 R HN 0.509 nan 8.270 nan 0.000 0.519 317 A N 2.811 125.705 122.820 0.123 0.000 2.511 317 A HA 0.106 4.425 4.320 -0.000 0.000 0.242 317 A C 0.247 177.864 177.584 0.055 0.000 1.069 317 A CA -0.218 51.882 52.037 0.105 0.000 0.763 317 A CB 0.018 19.044 19.000 0.044 0.000 1.001 317 A HN 0.598 nan 8.150 nan 0.000 0.498 318 L N 2.239 123.413 121.223 -0.083 0.000 2.485 318 L HA 0.238 4.578 4.340 -0.000 0.000 0.275 318 L C 1.174 178.003 176.870 -0.069 0.000 1.207 318 L CA 0.261 55.005 54.840 -0.159 0.000 0.855 318 L CB 0.448 42.310 42.059 -0.329 0.000 1.114 318 L HN 0.984 nan 8.230 nan 0.000 0.485 319 T N -1.914 112.613 114.554 -0.044 0.000 2.883 319 T HA 0.478 4.828 4.350 -0.000 0.000 0.284 319 T C -0.964 173.724 174.700 -0.020 0.000 1.041 319 T CA -1.032 61.054 62.100 -0.022 0.000 1.007 319 T CB 2.220 71.084 68.868 -0.006 0.000 1.220 319 T HN 0.325 nan 8.240 nan 0.000 0.552 320 D N 1.829 122.224 120.400 -0.008 0.000 2.505 320 D HA 0.516 5.155 4.640 -0.000 0.000 0.250 320 D C -0.405 175.898 176.300 0.005 0.000 1.164 320 D CA -0.155 53.845 54.000 -0.001 0.000 0.870 320 D CB 1.861 42.662 40.800 0.002 0.000 1.160 320 D HN 0.848 nan 8.370 nan 0.000 0.549 321 T N -1.879 112.680 114.554 0.008 0.000 2.901 321 T HA 0.711 5.061 4.350 -0.000 0.000 0.293 321 T C -0.353 174.355 174.700 0.014 0.000 1.084 321 T CA -0.795 61.312 62.100 0.010 0.000 1.008 321 T CB 1.747 70.619 68.868 0.007 0.000 1.170 321 T HN -0.029 nan 8.240 nan 0.000 0.509 322 V N 1.400 121.322 119.914 0.014 0.000 2.487 322 V HA 0.447 4.567 4.120 -0.000 0.000 0.298 322 V C -0.110 175.991 176.094 0.012 0.000 1.028 322 V CA -0.963 61.347 62.300 0.017 0.000 0.860 322 V CB 1.813 33.648 31.823 0.019 0.000 0.991 322 V HN 0.882 nan 8.190 nan 0.000 0.427 323 V N 4.718 124.638 119.914 0.010 0.000 2.405 323 V HA 0.185 4.305 4.120 -0.000 0.000 0.264 323 V C 1.329 177.427 176.094 0.006 0.000 1.048 323 V CA 0.721 63.024 62.300 0.005 0.000 0.966 323 V CB 0.895 32.718 31.823 0.000 0.000 1.015 323 V HN 1.122 nan 8.190 nan 0.000 0.477 324 T N 0.981 115.539 114.554 0.006 0.000 3.010 324 T HA 0.262 4.612 4.350 -0.000 0.000 0.257 324 T C 0.438 175.140 174.700 0.004 0.000 1.020 324 T CA -0.186 61.918 62.100 0.007 0.000 0.938 324 T CB 0.445 69.319 68.868 0.009 0.000 1.049 324 T HN 0.476 nan 8.240 nan 0.000 0.522 325 Q N 2.173 121.974 119.800 0.002 0.000 2.347 325 Q HA 0.471 4.811 4.340 -0.000 0.000 0.271 325 Q C -2.852 173.146 176.000 -0.003 0.000 1.064 325 Q CA -2.062 53.741 55.803 0.000 0.000 0.800 325 Q CB 2.454 31.193 28.738 0.001 0.000 1.304 325 Q HN 0.224 nan 8.270 nan 0.000 0.438 326 P HA 0.044 nan 4.420 nan 0.000 0.272 326 P C -0.082 177.217 177.300 -0.002 0.000 1.230 326 P CA -0.102 62.996 63.100 -0.004 0.000 0.788 326 P CB 0.400 32.096 31.700 -0.006 0.000 0.949 327 T N -1.145 113.409 114.554 -0.000 0.000 2.766 327 T HA 0.290 4.640 4.350 -0.000 0.000 0.295 327 T C -2.268 172.432 174.700 -0.001 0.000 1.024 327 T CA -1.406 60.695 62.100 0.002 0.000 1.018 327 T CB -0.980 67.890 68.868 0.005 0.000 1.002 327 T HN 0.245 nan 8.240 nan 0.000 0.532 328 P HA 0.287 nan 4.420 nan 0.000 0.271 328 P C -0.710 176.585 177.300 -0.007 0.000 1.218 328 P CA -0.221 62.877 63.100 -0.003 0.000 0.780 328 P CB 0.320 32.022 31.700 0.005 0.000 0.901 329 E N 2.446 122.637 120.200 -0.016 0.000 2.114 329 E HA 0.299 4.649 4.350 -0.000 0.000 0.266 329 E C -0.995 175.582 176.600 -0.037 0.000 0.896 329 E CA -0.955 55.431 56.400 -0.022 0.000 0.750 329 E CB 0.360 30.047 29.700 -0.021 0.000 1.121 329 E HN 0.209 nan 8.360 nan 0.000 0.413 330 L N 5.934 127.128 121.223 -0.049 0.000 2.562 330 L HA 0.166 4.506 4.340 -0.000 0.000 0.271 330 L C -1.197 175.612 176.870 -0.102 0.000 1.167 330 L CA 0.611 55.395 54.840 -0.094 0.000 0.917 330 L CB 0.217 42.196 42.059 -0.132 0.000 1.187 330 L HN 0.665 nan 8.230 nan 0.000 0.482 331 L N 6.863 128.025 121.223 -0.101 0.000 2.297 331 L HA 0.341 4.681 4.340 -0.000 0.000 0.277 331 L C -0.505 176.303 176.870 -0.104 0.000 1.040 331 L CA -0.778 54.014 54.840 -0.081 0.000 0.867 331 L CB 1.145 43.174 42.059 -0.051 0.000 1.244 331 L HN 0.310 nan 8.230 nan 0.000 0.433 332 V N 4.548 124.391 119.914 -0.118 0.000 2.439 332 V HA 0.269 4.389 4.120 -0.000 0.000 0.271 332 V C 0.682 176.754 176.094 -0.037 0.000 1.040 332 V CA -0.162 62.071 62.300 -0.111 0.000 1.002 332 V CB 0.685 32.447 31.823 -0.102 0.000 1.000 332 V HN 0.724 nan 8.190 nan 0.000 0.477 333 R N 3.727 124.215 120.500 -0.020 0.000 2.228 333 R HA 0.441 4.781 4.340 -0.000 0.000 0.117 333 R C 0.495 176.799 176.300 0.007 0.000 1.672 333 R CA -0.239 55.859 56.100 -0.004 0.000 1.446 333 R CB 0.217 30.510 30.300 -0.012 0.000 1.215 333 R HN 0.641 nan 8.270 nan 0.000 0.451 334 E N 0.386 120.580 120.200 -0.010 0.000 2.676 334 E HA 0.082 4.432 4.350 -0.000 0.000 0.222 334 E C 0.066 176.639 176.600 -0.044 0.000 0.968 334 E CA 0.153 56.538 56.400 -0.026 0.000 1.090 334 E CB 1.039 30.706 29.700 -0.056 0.000 1.066 334 E HN 0.491 nan 8.360 nan 0.000 0.496 335 T N -1.484 113.053 114.554 -0.028 0.000 3.134 335 T HA 0.084 4.434 4.350 -0.000 0.000 0.260 335 T C 0.552 175.250 174.700 -0.003 0.000 1.027 335 T CA -0.280 61.797 62.100 -0.038 0.000 0.913 335 T CB 0.069 68.902 68.868 -0.058 0.000 1.046 335 T HN 0.008 nan 8.240 nan 0.000 0.553 336 T N -0.302 114.280 114.554 0.047 0.000 2.848 336 T HA 0.853 5.203 4.350 -0.000 0.000 0.285 336 T C -0.600 174.153 174.700 0.089 0.000 0.995 336 T CA -0.700 61.450 62.100 0.084 0.000 0.970 336 T CB 1.885 70.879 68.868 0.210 0.000 0.976 336 T HN 0.495 nan 8.240 nan 0.000 0.441 337 A N 3.350 126.231 122.820 0.101 0.000 2.588 337 A HA 0.964 5.284 4.320 -0.000 0.000 0.290 337 A C -3.177 174.463 177.584 0.095 0.000 1.136 337 A CA -1.997 50.085 52.037 0.075 0.000 0.681 337 A CB 0.626 19.651 19.000 0.042 0.000 1.282 337 A HN 0.614 nan 8.150 nan 0.000 0.421 338 P HA 0.236 nan 4.420 nan 0.000 0.268 338 P C -2.374 174.799 177.300 -0.212 0.000 1.208 338 P CA -0.439 62.548 63.100 -0.188 0.000 0.777 338 P CB -0.225 31.399 31.700 -0.127 0.000 0.875 339 P HA 0.106 nan 4.420 nan 0.000 0.275 339 P C -1.454 175.781 177.300 -0.108 0.000 1.266 339 P CA -0.282 62.688 63.100 -0.217 0.000 0.793 339 P CB 0.912 32.431 31.700 -0.302 0.000 1.074 340 T N 0.000 114.524 114.554 -0.050 0.000 3.816 340 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 340 T CA 0.000 62.080 62.100 -0.033 0.000 1.349 340 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 340 T HN 0.000 nan 8.240 nan 0.000 0.658