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 1xz6_1_A DATA FIRST_RESID 63 DATA SEQUENCE MVSLPRMVYP QPKVLTPCRK DVLVVTPWLA PIVWEGTFNI DILNEQFRLQ DATA SEQUENCE NTTIGLTVFA IKKYVAFLKL FLETAEKHFM VGHRVHYYVF TDQPAAVPRV DATA SEQUENCE TLGTGRQLSV LEVXXXXXXX XXXXXXXXXX XXXCERRFLS EVDYLVCVDV DATA SEQUENCE DMEFRDHVGV EILTPLFGTL HPGFYGSSRE AFTYERRPQS QAYIPKDEGD DATA SEQUENCE FYYLGRFFGG SVQEVQRLTR ACHQAMMVDQ ANGIEAVWHD ESHLNKYLLR DATA SEQUENCE HKPTKVLSPE YLWDQQLLGW PAVLRKLRFT AVP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 63 M HA 0.000 nan 4.480 nan 0.000 0.227 63 M C 0.000 176.292 176.300 -0.013 0.000 1.140 63 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 63 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 64 V N 2.853 122.759 119.914 -0.013 0.000 2.637 64 V HA 0.273 4.393 4.120 0.000 0.000 0.296 64 V C 0.911 177.003 176.094 -0.003 0.000 1.046 64 V CA 0.138 62.436 62.300 -0.005 0.000 1.066 64 V CB 1.325 33.148 31.823 -0.001 0.000 0.968 64 V HN 0.470 nan 8.190 nan 0.000 0.483 65 S N 4.892 120.594 115.700 0.004 0.000 2.549 65 S HA 0.289 4.759 4.470 0.000 0.000 0.286 65 S C -0.187 174.421 174.600 0.014 0.000 1.314 65 S CA -0.571 57.635 58.200 0.009 0.000 1.062 65 S CB -0.151 63.056 63.200 0.011 0.000 0.865 65 S HN 0.479 nan 8.310 nan 0.000 0.498 66 L N 6.414 127.649 121.223 0.020 0.000 2.452 66 L HA 0.403 4.743 4.340 0.000 0.000 0.267 66 L C -1.333 175.559 176.870 0.036 0.000 1.188 66 L CA -1.600 53.259 54.840 0.031 0.000 0.821 66 L CB 0.100 42.185 42.059 0.044 0.000 1.102 66 L HN 0.611 nan 8.230 nan 0.000 0.470 67 P HA 0.165 nan 4.420 nan 0.000 0.281 67 P C -1.025 176.304 177.300 0.048 0.000 1.281 67 P CA -0.899 62.224 63.100 0.037 0.000 0.811 67 P CB 0.719 32.439 31.700 0.034 0.000 1.154 68 R N 1.049 121.570 120.500 0.034 0.000 2.585 68 R HA 0.261 4.601 4.340 0.000 0.000 0.275 68 R C -0.516 175.812 176.300 0.047 0.000 1.018 68 R CA 0.458 56.575 56.100 0.029 0.000 1.072 68 R CB -0.084 30.221 30.300 0.009 0.000 0.953 68 R HN 0.465 nan 8.270 nan 0.000 0.419 69 M N 3.959 123.594 119.600 0.057 0.000 2.446 69 M HA 0.295 4.775 4.480 0.000 0.000 0.294 69 M C -1.342 174.942 176.300 -0.026 0.000 1.158 69 M CA -1.071 54.294 55.300 0.109 0.000 0.899 69 M CB 2.721 35.501 32.600 0.300 0.000 1.687 69 M HN 0.279 nan 8.290 nan 0.000 0.455 70 V N 3.717 123.633 119.914 0.003 0.000 2.357 70 V HA 0.612 4.732 4.120 0.000 0.000 0.284 70 V C -1.298 174.793 176.094 -0.006 0.000 1.018 70 V CA -0.430 61.803 62.300 -0.112 0.000 0.841 70 V CB 0.690 32.484 31.823 -0.050 0.000 0.991 70 V HN 0.806 nan 8.190 nan 0.000 0.437 71 Y N 3.526 123.829 120.300 0.005 0.000 2.656 71 Y HA 0.817 5.367 4.550 0.000 0.000 0.334 71 Y C -2.968 172.932 175.900 0.001 0.000 1.179 71 Y CA -3.308 54.793 58.100 0.003 0.000 1.050 71 Y CB 0.116 38.581 38.460 0.008 0.000 1.308 71 Y HN 0.420 nan 8.280 nan 0.000 0.456 72 P HA 0.082 nan 4.420 nan 0.000 0.265 72 P C -0.859 176.550 177.300 0.181 0.000 1.193 72 P CA -0.242 62.933 63.100 0.126 0.000 0.765 72 P CB 0.640 32.396 31.700 0.094 0.000 0.823 73 Q N 3.615 123.462 119.800 0.078 0.000 2.337 73 Q HA 0.137 4.477 4.340 0.000 0.000 0.270 73 Q C -2.021 174.035 176.000 0.092 0.000 1.002 73 Q CA -1.567 54.285 55.803 0.083 0.000 0.888 73 Q CB 0.148 28.901 28.738 0.025 0.000 1.222 73 Q HN 0.303 nan 8.270 nan 0.000 0.400 74 P HA 0.037 nan 4.420 nan 0.000 0.268 74 P C -1.436 175.891 177.300 0.045 0.000 1.205 74 P CA 0.259 63.402 63.100 0.072 0.000 0.771 74 P CB 0.436 32.181 31.700 0.075 0.000 0.858 75 K N 1.965 122.383 120.400 0.030 0.000 2.299 75 K HA 0.190 4.510 4.320 0.000 0.000 0.268 75 K C 0.856 177.466 176.600 0.017 0.000 1.075 75 K CA -0.510 55.789 56.287 0.020 0.000 0.936 75 K CB 0.864 33.371 32.500 0.012 0.000 1.228 75 K HN 0.092 nan 8.250 nan 0.000 0.454 76 V N 2.859 122.784 119.914 0.018 0.000 2.392 76 V HA -0.233 3.888 4.120 0.000 0.000 0.249 76 V C 1.478 177.579 176.094 0.011 0.000 1.059 76 V CA 1.649 63.959 62.300 0.017 0.000 1.051 76 V CB -0.346 31.488 31.823 0.017 0.000 0.658 76 V HN 0.692 nan 8.190 nan 0.000 0.455 77 L N -0.437 120.791 121.223 0.008 0.000 2.685 77 L HA 0.207 4.548 4.340 0.000 0.000 0.233 77 L C 0.106 176.977 176.870 0.001 0.000 1.173 77 L CA 0.179 55.022 54.840 0.005 0.000 0.961 77 L CB -0.060 42.001 42.059 0.004 0.000 1.217 77 L HN 0.211 nan 8.230 nan 0.000 0.478 78 T N 0.253 114.808 114.554 0.002 0.000 2.930 78 T HA 0.342 4.693 4.350 0.000 0.000 0.313 78 T C -2.416 172.281 174.700 -0.005 0.000 1.019 78 T CA -1.128 60.970 62.100 -0.004 0.000 1.004 78 T CB 1.899 70.764 68.868 -0.004 0.000 0.987 78 T HN -0.173 nan 8.240 nan 0.000 0.456 79 P HA 0.162 nan 4.420 nan 0.000 0.266 79 P C -0.361 176.927 177.300 -0.021 0.000 1.195 79 P CA -0.415 62.676 63.100 -0.014 0.000 0.768 79 P CB 0.442 32.129 31.700 -0.021 0.000 0.838 80 C N 5.826 125.116 119.300 -0.018 0.000 2.379 80 C HA 0.364 4.824 4.460 0.000 0.000 0.476 80 C C -0.458 174.506 174.990 -0.043 0.000 1.068 80 C CA 0.063 59.067 59.018 -0.024 0.000 1.406 80 C CB -2.318 25.418 27.740 -0.006 0.000 1.496 80 C HN 0.461 nan 8.230 nan 0.000 0.551 81 R N 2.037 122.496 120.500 -0.068 0.000 1.991 81 R HA -0.077 4.263 4.340 0.000 0.000 0.426 81 R C -0.387 175.846 176.300 -0.112 0.000 1.233 81 R CA 0.135 56.165 56.100 -0.117 0.000 0.767 81 R CB -1.001 29.190 30.300 -0.182 0.000 2.504 81 R HN 0.707 nan 8.270 nan 0.000 0.559 82 K N 0.938 121.274 120.400 -0.107 0.000 2.374 82 K HA 0.044 4.364 4.320 0.000 0.000 0.202 82 K C 0.668 177.209 176.600 -0.099 0.000 1.040 82 K CA 0.531 56.767 56.287 -0.084 0.000 1.085 82 K CB 0.576 33.042 32.500 -0.057 0.000 0.873 82 K HN 0.519 nan 8.250 nan 0.000 0.539 83 D N 0.485 120.795 120.400 -0.150 0.000 2.379 83 D HA -0.022 4.618 4.640 0.000 0.000 0.208 83 D C 0.646 176.815 176.300 -0.219 0.000 1.065 83 D CA 0.068 53.975 54.000 -0.155 0.000 0.848 83 D CB 0.239 40.947 40.800 -0.154 0.000 0.949 83 D HN 0.002 nan 8.370 nan 0.000 0.509 84 V N -2.581 117.144 119.914 -0.315 0.000 3.114 84 V HA 0.531 4.651 4.120 0.000 0.000 0.308 84 V C -0.881 175.085 176.094 -0.214 0.000 1.168 84 V CA -1.509 60.558 62.300 -0.388 0.000 1.015 84 V CB 2.076 33.241 31.823 -1.097 0.000 1.050 84 V HN -0.023 nan 8.190 nan 0.000 0.433 85 L N 3.126 124.333 121.223 -0.027 0.000 2.360 85 L HA 0.555 4.895 4.340 0.000 0.000 0.276 85 L C 0.878 177.847 176.870 0.165 0.000 1.121 85 L CA 0.777 55.670 54.840 0.089 0.000 0.845 85 L CB 1.521 43.693 42.059 0.187 0.000 1.143 85 L HN 0.915 nan 8.230 nan 0.000 0.452 86 V N 3.470 123.452 119.914 0.114 0.000 3.578 86 V HA 0.412 4.532 4.120 0.000 0.000 0.290 86 V C 0.123 176.285 176.094 0.114 0.000 1.376 86 V CA 0.138 62.548 62.300 0.184 0.000 1.083 86 V CB 0.285 32.185 31.823 0.127 0.000 0.911 86 V HN 0.488 nan 8.190 nan 0.000 0.433 87 V N 1.164 121.114 119.914 0.060 0.000 2.891 87 V HA 0.658 4.778 4.120 0.000 0.000 0.304 87 V C 0.151 176.198 176.094 -0.078 0.000 1.171 87 V CA 0.496 62.785 62.300 -0.017 0.000 0.943 87 V CB 2.426 34.241 31.823 -0.013 0.000 1.037 87 V HN 0.670 nan 8.190 nan 0.000 0.427 88 T N 3.682 118.082 114.554 -0.257 0.000 2.816 88 T HA 0.467 4.817 4.350 0.000 0.000 0.282 88 T C -1.944 172.503 174.700 -0.421 0.000 0.993 88 T CA -1.204 60.605 62.100 -0.485 0.000 0.994 88 T CB 1.289 69.329 68.868 -1.379 0.000 1.025 88 T HN 0.521 nan 8.240 nan 0.000 0.529 89 P HA 0.078 nan 4.420 nan 0.000 0.225 89 P C 0.335 177.701 177.300 0.109 0.000 1.148 89 P CA 0.637 63.725 63.100 -0.019 0.000 0.779 89 P CB -0.162 31.615 31.700 0.128 0.000 0.780 90 W N -1.804 119.561 121.300 0.107 0.000 3.194 90 W HA 0.499 5.159 4.660 0.000 0.000 0.408 90 W C -0.317 176.254 176.519 0.086 0.000 1.072 90 W CA -0.553 56.843 57.345 0.084 0.000 1.953 90 W CB -0.958 28.551 29.460 0.081 0.000 1.091 90 W HN -0.330 nan 8.180 nan 0.000 0.699 91 L N 0.602 121.785 121.223 -0.068 0.000 3.717 91 L HA -0.253 4.087 4.340 0.000 0.000 0.411 91 L C 0.515 177.363 176.870 -0.037 0.000 1.233 91 L CA 0.585 55.403 54.840 -0.037 0.000 0.917 91 L CB -2.156 39.934 42.059 0.051 0.000 1.902 91 L HN 0.406 nan 8.230 nan 0.000 0.894 92 A N 0.580 123.290 122.820 -0.184 0.000 2.292 92 A HA 0.804 5.124 4.320 0.000 0.000 0.319 92 A C -1.923 175.615 177.584 -0.078 0.000 1.206 92 A CA -1.316 50.693 52.037 -0.045 0.000 0.835 92 A CB 0.733 19.774 19.000 0.067 0.000 1.164 92 A HN 0.094 nan 8.150 nan 0.000 0.505 93 P HA 0.263 nan 4.420 nan 0.000 0.272 93 P C -0.785 176.495 177.300 -0.034 0.000 1.223 93 P CA 0.180 63.275 63.100 -0.009 0.000 0.784 93 P CB 0.789 32.497 31.700 0.014 0.000 0.923 94 I N 2.203 122.774 120.570 0.002 0.000 2.355 94 I HA 0.154 4.325 4.170 0.000 0.000 0.288 94 I C 0.160 176.266 176.117 -0.018 0.000 0.999 94 I CA -1.179 60.088 61.300 -0.055 0.000 1.163 94 I CB 1.707 39.728 38.000 0.035 0.000 1.316 94 I HN -0.003 nan 8.210 nan 0.000 0.454 95 V N 6.301 126.101 119.914 -0.190 0.000 2.397 95 V HA 0.073 4.194 4.120 0.000 0.000 0.262 95 V C -0.554 175.509 176.094 -0.052 0.000 1.047 95 V CA -0.049 62.199 62.300 -0.087 0.000 1.003 95 V CB -0.777 30.874 31.823 -0.286 0.000 1.037 95 V HN 0.568 nan 8.190 nan 0.000 0.480 96 W N 1.945 123.367 121.300 0.203 0.000 2.799 96 W HA 0.584 5.244 4.660 0.000 0.000 0.349 96 W C 0.186 176.803 176.519 0.164 0.000 1.100 96 W CA -0.995 56.446 57.345 0.160 0.000 1.174 96 W CB 1.134 30.623 29.460 0.049 0.000 1.427 96 W HN 0.420 nan 8.180 nan 0.000 0.547 97 E N 0.603 121.002 120.200 0.330 0.000 2.414 97 E HA 0.373 4.723 4.350 0.000 0.000 0.263 97 E C 1.023 177.591 176.600 -0.052 0.000 1.000 97 E CA 1.834 58.259 56.400 0.041 0.000 0.914 97 E CB 0.488 30.209 29.700 0.034 0.000 0.948 97 E HN 0.676 nan 8.360 nan 0.000 0.444 98 G N 2.807 111.440 108.800 -0.278 0.000 2.213 98 G HA2 -0.322 3.639 3.960 0.000 0.000 0.236 98 G HA3 -0.322 3.639 3.960 0.000 0.000 0.236 98 G C 0.966 175.778 174.900 -0.147 0.000 0.991 98 G CA 0.782 45.766 45.100 -0.194 0.000 0.629 98 G HN 0.816 nan 8.290 nan 0.000 0.517 99 T N -1.303 113.199 114.554 -0.087 0.000 3.057 99 T HA 0.541 4.891 4.350 0.000 0.000 0.254 99 T C 0.741 175.503 174.700 0.104 0.000 1.094 99 T CA 1.005 63.146 62.100 0.068 0.000 1.088 99 T CB -0.134 68.875 68.868 0.234 0.000 0.934 99 T HN 1.331 nan 8.240 nan 0.000 0.497 100 F N 0.020 119.979 119.950 0.015 0.000 2.577 100 F HA 0.707 5.234 4.527 0.000 0.000 0.318 100 F C -0.774 175.000 175.800 -0.043 0.000 1.065 100 F CA -1.966 56.025 58.000 -0.015 0.000 0.929 100 F CB 1.085 40.079 39.000 -0.010 0.000 1.237 100 F HN -0.209 nan 8.300 nan 0.000 0.468 101 N N 2.926 121.687 118.700 0.102 0.000 2.485 101 N HA 0.146 4.886 4.740 0.000 0.000 0.243 101 N C 0.381 175.965 175.510 0.122 0.000 0.987 101 N CA -0.283 52.762 53.050 -0.009 0.000 0.940 101 N CB 1.253 39.651 38.487 -0.148 0.000 1.122 101 N HN 0.928 nan 8.380 nan 0.000 0.509 102 I N 3.368 124.046 120.570 0.180 0.000 2.454 102 I HA -0.174 3.997 4.170 0.000 0.000 0.254 102 I C 1.287 177.459 176.117 0.092 0.000 1.156 102 I CA 1.263 62.677 61.300 0.190 0.000 1.433 102 I CB 0.041 38.111 38.000 0.117 0.000 1.082 102 I HN 0.502 nan 8.210 nan 0.000 0.432 103 D N 0.344 120.768 120.400 0.040 0.000 2.117 103 D HA -0.151 4.489 4.640 0.000 0.000 0.198 103 D C 2.325 178.643 176.300 0.030 0.000 0.982 103 D CA 1.623 55.644 54.000 0.035 0.000 0.828 103 D CB -0.142 40.673 40.800 0.024 0.000 0.967 103 D HN 0.391 nan 8.370 nan 0.000 0.464 104 I N 0.794 121.346 120.570 -0.030 0.000 2.202 104 I HA -0.220 3.950 4.170 0.000 0.000 0.242 104 I C 2.507 178.652 176.117 0.046 0.000 1.091 104 I CA 0.687 61.963 61.300 -0.040 0.000 1.368 104 I CB -0.210 37.695 38.000 -0.158 0.000 1.058 104 I HN -0.050 nan 8.210 nan 0.000 0.410 105 L N 0.422 121.697 121.223 0.087 0.000 2.046 105 L HA -0.215 4.126 4.340 0.000 0.000 0.208 105 L C 2.343 179.375 176.870 0.270 0.000 1.077 105 L CA 1.201 56.149 54.840 0.179 0.000 0.747 105 L CB -0.806 41.327 42.059 0.124 0.000 0.896 105 L HN 0.322 nan 8.230 nan 0.000 0.432 106 N N -0.207 118.614 118.700 0.203 0.000 2.120 106 N HA -0.180 4.560 4.740 0.000 0.000 0.188 106 N C 1.812 177.473 175.510 0.252 0.000 1.024 106 N CA 1.078 54.296 53.050 0.280 0.000 0.852 106 N CB -0.135 38.473 38.487 0.203 0.000 1.003 106 N HN 0.296 nan 8.380 nan 0.000 0.424 107 E N 1.278 121.566 120.200 0.146 0.000 2.051 107 E HA -0.161 4.189 4.350 0.000 0.000 0.192 107 E C 1.953 178.606 176.600 0.088 0.000 0.991 107 E CA 0.922 57.381 56.400 0.097 0.000 0.799 107 E CB -0.219 29.520 29.700 0.065 0.000 0.748 107 E HN 0.518 nan 8.360 nan 0.000 0.449 108 Q N -0.623 119.217 119.800 0.067 0.000 2.061 108 Q HA -0.154 4.187 4.340 0.000 0.000 0.204 108 Q C 2.148 178.078 176.000 -0.116 0.000 0.984 108 Q CA 1.504 57.273 55.803 -0.057 0.000 0.846 108 Q CB -0.245 28.404 28.738 -0.149 0.000 0.902 108 Q HN 0.244 nan 8.270 nan 0.000 0.421 109 F N 0.012 119.993 119.950 0.051 0.000 2.293 109 F HA -0.057 4.471 4.527 0.000 0.000 0.297 109 F C 2.398 178.278 175.800 0.135 0.000 1.089 109 F CA 0.596 58.634 58.000 0.063 0.000 1.377 109 F CB 0.081 39.052 39.000 -0.048 0.000 1.051 109 F HN -0.078 nan 8.300 nan 0.000 0.511 110 R N 0.421 121.109 120.500 0.314 0.000 2.092 110 R HA -0.033 4.307 4.340 0.000 0.000 0.231 110 R C 2.170 178.529 176.300 0.099 0.000 1.119 110 R CA 0.900 57.108 56.100 0.180 0.000 0.970 110 R CB -1.090 29.250 30.300 0.066 0.000 0.864 110 R HN 0.340 nan 8.270 nan 0.000 0.440 111 L N 0.724 121.989 121.223 0.070 0.000 2.362 111 L HA -0.130 4.210 4.340 0.000 0.000 0.219 111 L C 1.754 178.643 176.870 0.031 0.000 1.134 111 L CA 1.096 55.956 54.840 0.034 0.000 0.807 111 L CB -0.169 41.899 42.059 0.014 0.000 0.927 111 L HN 0.173 nan 8.230 nan 0.000 0.447 112 Q N -0.876 118.951 119.800 0.045 0.000 2.319 112 Q HA 0.057 4.397 4.340 0.000 0.000 0.202 112 Q C 0.045 176.099 176.000 0.089 0.000 0.896 112 Q CA -0.268 55.563 55.803 0.046 0.000 0.942 112 Q CB 0.366 29.116 28.738 0.019 0.000 1.083 112 Q HN 0.293 nan 8.270 nan 0.000 0.510 113 N N 2.188 120.951 118.700 0.104 0.000 2.714 113 N HA -0.123 4.618 4.740 0.000 0.000 0.252 113 N C -1.135 174.462 175.510 0.147 0.000 1.014 113 N CA 0.812 53.926 53.050 0.108 0.000 0.735 113 N CB -0.691 37.837 38.487 0.070 0.000 0.924 113 N HN 0.198 nan 8.380 nan 0.000 0.540 114 T N 0.993 115.679 114.554 0.220 0.000 2.916 114 T HA 0.146 4.496 4.350 0.000 0.000 0.303 114 T C 0.610 175.433 174.700 0.206 0.000 1.025 114 T CA 0.396 62.655 62.100 0.264 0.000 1.142 114 T CB 0.845 69.947 68.868 0.390 0.000 0.947 114 T HN 0.096 nan 8.240 nan 0.000 0.544 115 T N 3.957 118.628 114.554 0.196 0.000 2.792 115 T HA 0.563 4.913 4.350 0.000 0.000 0.280 115 T C -0.263 174.548 174.700 0.185 0.000 0.990 115 T CA -0.520 61.676 62.100 0.159 0.000 0.960 115 T CB 0.561 69.521 68.868 0.153 0.000 0.939 115 T HN 0.304 nan 8.240 nan 0.000 0.439 116 I N 2.512 123.160 120.570 0.130 0.000 2.378 116 I HA 0.543 4.713 4.170 0.000 0.000 0.291 116 I C 0.818 177.049 176.117 0.191 0.000 0.992 116 I CA -0.346 61.042 61.300 0.146 0.000 1.154 116 I CB 1.665 39.667 38.000 0.005 0.000 1.315 116 I HN 0.703 nan 8.210 nan 0.000 0.448 117 G N 5.736 114.667 108.800 0.219 0.000 2.348 117 G HA2 0.600 4.561 3.960 0.000 0.000 0.312 117 G HA3 0.600 4.561 3.960 0.000 0.000 0.312 117 G C -1.346 173.682 174.900 0.213 0.000 1.126 117 G CA -0.369 44.900 45.100 0.282 0.000 0.865 117 G HN 0.454 nan 8.290 nan 0.000 0.474 118 L N 2.672 124.035 121.223 0.233 0.000 2.343 118 L HA 0.659 4.999 4.340 0.000 0.000 0.278 118 L C 0.448 177.476 176.870 0.264 0.000 0.996 118 L CA -0.520 54.402 54.840 0.136 0.000 0.831 118 L CB 1.795 43.820 42.059 -0.058 0.000 1.232 118 L HN 0.615 nan 8.230 nan 0.000 0.413 119 T N 2.737 117.389 114.554 0.163 0.000 2.859 119 T HA 0.839 5.190 4.350 0.000 0.000 0.281 119 T C -0.374 174.427 174.700 0.167 0.000 1.005 119 T CA -0.407 61.836 62.100 0.239 0.000 1.025 119 T CB 1.538 70.512 68.868 0.176 0.000 0.977 119 T HN 0.877 nan 8.240 nan 0.000 0.458 120 V N -0.385 119.634 119.914 0.174 0.000 3.012 120 V HA 0.803 4.923 4.120 0.000 0.000 0.307 120 V C -1.642 174.492 176.094 0.066 0.000 1.166 120 V CA -1.413 60.925 62.300 0.063 0.000 0.974 120 V CB 1.519 33.196 31.823 -0.242 0.000 1.040 120 V HN 0.822 nan 8.190 nan 0.000 0.428 121 F N 2.204 122.137 119.950 -0.029 0.000 2.436 121 F HA 0.885 5.412 4.527 0.000 0.000 0.340 121 F C 0.605 176.375 175.800 -0.051 0.000 1.113 121 F CA -0.287 57.720 58.000 0.011 0.000 1.022 121 F CB 2.183 41.143 39.000 -0.065 0.000 1.128 121 F HN 0.943 nan 8.300 nan 0.000 0.466 122 A N 5.078 127.978 122.820 0.133 0.000 2.702 122 A HA 0.747 5.067 4.320 0.000 0.000 0.305 122 A C -1.151 176.536 177.584 0.172 0.000 1.213 122 A CA -0.340 51.781 52.037 0.141 0.000 0.745 122 A CB -0.187 18.876 19.000 0.106 0.000 1.161 122 A HN 0.527 nan 8.150 nan 0.000 0.445 123 I N 1.647 122.339 120.570 0.204 0.000 2.562 123 I HA 0.500 4.670 4.170 0.000 0.000 0.301 123 I C 0.734 176.997 176.117 0.244 0.000 1.003 123 I CA -0.033 61.382 61.300 0.191 0.000 1.127 123 I CB 1.574 39.669 38.000 0.158 0.000 1.304 123 I HN 0.896 nan 8.210 nan 0.000 0.446 124 K N 2.884 123.384 120.400 0.166 0.000 1.779 124 K HA -0.278 4.043 4.320 0.000 0.000 0.128 124 K C 1.155 177.833 176.600 0.130 0.000 1.288 124 K CA 1.792 58.163 56.287 0.139 0.000 0.398 124 K CB -0.871 31.719 32.500 0.150 0.000 0.609 124 K HN 0.701 nan 8.250 nan 0.000 0.874 125 K N 1.309 121.766 120.400 0.095 0.000 2.360 125 K HA -0.149 4.171 4.320 0.000 0.000 0.201 125 K C 1.903 178.508 176.600 0.008 0.000 1.046 125 K CA 2.069 58.353 56.287 -0.006 0.000 0.945 125 K CB -0.363 32.083 32.500 -0.091 0.000 0.750 125 K HN 0.535 nan 8.250 nan 0.000 0.464 126 Y N 2.115 122.531 120.300 0.192 0.000 2.571 126 Y HA -0.114 4.436 4.550 0.000 0.000 0.294 126 Y C 2.369 178.429 175.900 0.266 0.000 1.141 126 Y CA 0.793 59.095 58.100 0.336 0.000 1.308 126 Y CB -0.312 38.263 38.460 0.191 0.000 1.002 126 Y HN 0.000 nan 8.280 nan 0.000 0.551 127 V N -2.654 117.402 119.914 0.236 0.000 2.720 127 V HA -0.174 3.946 4.120 0.000 0.000 0.256 127 V C 2.151 178.288 176.094 0.071 0.000 1.082 127 V CA 1.438 63.820 62.300 0.138 0.000 1.101 127 V CB -1.221 30.649 31.823 0.079 0.000 0.693 127 V HN 0.283 nan 8.190 nan 0.000 0.479 128 A N -0.287 122.520 122.820 -0.022 0.000 2.121 128 A HA 0.108 4.428 4.320 0.000 0.000 0.218 128 A C 1.773 179.197 177.584 -0.266 0.000 1.154 128 A CA 1.438 53.354 52.037 -0.201 0.000 0.679 128 A CB -0.816 17.960 19.000 -0.375 0.000 0.795 128 A HN 0.620 nan 8.150 nan 0.000 0.458 129 F N -0.814 119.160 119.950 0.039 0.000 2.776 129 F HA 0.208 4.735 4.527 0.000 0.000 0.300 129 F C 1.709 177.574 175.800 0.108 0.000 1.116 129 F CA 0.046 58.087 58.000 0.069 0.000 1.375 129 F CB -0.146 38.905 39.000 0.085 0.000 1.109 129 F HN 0.085 nan 8.300 nan 0.000 0.585 130 L N 0.296 121.652 121.223 0.222 0.000 2.046 130 L HA -0.257 4.084 4.340 0.000 0.000 0.208 130 L C 2.643 179.625 176.870 0.186 0.000 1.077 130 L CA 1.529 56.482 54.840 0.187 0.000 0.747 130 L CB -0.542 41.575 42.059 0.097 0.000 0.896 130 L HN 0.108 nan 8.230 nan 0.000 0.432 131 K N 0.375 120.843 120.400 0.112 0.000 2.001 131 K HA -0.270 4.051 4.320 0.000 0.000 0.214 131 K C 2.180 178.847 176.600 0.112 0.000 1.050 131 K CA 1.905 58.239 56.287 0.077 0.000 0.934 131 K CB -0.253 32.269 32.500 0.037 0.000 0.718 131 K HN 0.079 nan 8.250 nan 0.000 0.443 132 L N 0.792 122.104 121.223 0.148 0.000 2.046 132 L HA -0.104 4.236 4.340 0.000 0.000 0.208 132 L C 2.093 179.102 176.870 0.233 0.000 1.077 132 L CA 1.530 56.471 54.840 0.169 0.000 0.747 132 L CB -0.696 41.469 42.059 0.177 0.000 0.896 132 L HN 0.295 nan 8.230 nan 0.000 0.432 133 F N -0.257 119.787 119.950 0.158 0.000 2.069 133 F HA -0.249 4.279 4.527 0.000 0.000 0.298 133 F C 2.062 177.967 175.800 0.174 0.000 1.113 133 F CA 2.092 60.217 58.000 0.208 0.000 1.214 133 F CB -0.352 38.755 39.000 0.179 0.000 0.978 133 F HN 0.041 nan 8.300 nan 0.000 0.474 134 L N -0.023 121.285 121.223 0.142 0.000 2.056 134 L HA -0.178 4.163 4.340 0.000 0.000 0.207 134 L C 2.405 179.197 176.870 -0.130 0.000 1.078 134 L CA 1.571 56.323 54.840 -0.146 0.000 0.749 134 L CB -0.843 41.116 42.059 -0.166 0.000 0.901 134 L HN 0.202 nan 8.230 nan 0.000 0.433 135 E N -0.130 120.057 120.200 -0.022 0.000 2.051 135 E HA -0.214 4.136 4.350 0.000 0.000 0.192 135 E C 2.168 178.772 176.600 0.007 0.000 0.991 135 E CA 1.973 58.369 56.400 -0.006 0.000 0.799 135 E CB -0.157 29.560 29.700 0.029 0.000 0.748 135 E HN 0.601 nan 8.360 nan 0.000 0.449 136 T N -1.012 113.585 114.554 0.071 0.000 2.951 136 T HA 0.059 4.409 4.350 0.000 0.000 0.268 136 T C 2.040 176.782 174.700 0.070 0.000 1.073 136 T CA 0.813 63.019 62.100 0.175 0.000 1.134 136 T CB -0.043 69.030 68.868 0.341 0.000 0.884 136 T HN 0.141 nan 8.240 nan 0.000 0.479 137 A N 1.807 124.531 122.820 -0.160 0.000 1.930 137 A HA -0.035 4.285 4.320 0.000 0.000 0.217 137 A C 2.440 179.900 177.584 -0.207 0.000 1.175 137 A CA 1.131 52.824 52.037 -0.573 0.000 0.627 137 A CB -0.491 18.180 19.000 -0.548 0.000 0.815 137 A HN 0.390 nan 8.150 nan 0.000 0.443 138 E N -0.185 119.970 120.200 -0.075 0.000 2.153 138 E HA -0.177 4.173 4.350 0.000 0.000 0.194 138 E C 1.872 178.416 176.600 -0.092 0.000 0.988 138 E CA 1.299 57.689 56.400 -0.017 0.000 0.811 138 E CB -0.150 29.543 29.700 -0.013 0.000 0.746 138 E HN 0.733 nan 8.360 nan 0.000 0.466 139 K N -0.633 119.668 120.400 -0.165 0.000 2.262 139 K HA -0.054 4.266 4.320 0.000 0.000 0.200 139 K C 0.887 177.190 176.600 -0.496 0.000 1.049 139 K CA 0.770 56.855 56.287 -0.336 0.000 0.979 139 K CB 0.196 32.428 32.500 -0.446 0.000 0.773 139 K HN 0.158 nan 8.250 nan 0.000 0.474 140 H N -2.570 116.450 119.070 -0.083 0.000 3.440 140 H HA 0.140 4.696 4.556 0.000 0.000 0.259 140 H C -0.931 174.260 175.328 -0.229 0.000 1.120 140 H CA -0.543 55.454 56.048 -0.086 0.000 1.191 140 H CB 0.591 30.383 29.762 0.049 0.000 1.537 140 H HN -0.036 nan 8.280 nan 0.000 0.547 141 F N 2.952 122.618 119.950 -0.473 0.000 2.391 141 F HA 0.232 4.759 4.527 0.000 0.000 0.359 141 F C 0.234 175.833 175.800 -0.335 0.000 1.122 141 F CA -1.000 56.665 58.000 -0.558 0.000 1.120 141 F CB 0.510 38.947 39.000 -0.938 0.000 1.142 141 F HN 0.048 nan 8.300 nan 0.000 0.483 142 M N 4.981 124.058 119.600 -0.872 0.000 2.333 142 M HA -0.187 4.293 4.480 0.000 0.000 0.199 142 M C -0.506 175.676 176.300 -0.197 0.000 0.376 142 M CA 0.358 55.272 55.300 -0.644 0.000 0.440 142 M CB -2.895 29.162 32.600 -0.905 0.000 1.506 142 M HN 0.172 nan 8.290 nan 0.000 0.889 143 V N 0.407 120.245 119.914 -0.127 0.000 2.540 143 V HA 0.363 4.483 4.120 0.000 0.000 0.297 143 V C 1.700 177.785 176.094 -0.016 0.000 1.024 143 V CA 1.518 63.789 62.300 -0.049 0.000 1.105 143 V CB 0.670 32.472 31.823 -0.034 0.000 0.938 143 V HN 0.955 nan 8.190 nan 0.000 0.482 144 G N 3.799 112.550 108.800 -0.082 0.000 2.232 144 G HA2 -0.175 3.786 3.960 0.000 0.000 0.226 144 G HA3 -0.175 3.786 3.960 0.000 0.000 0.226 144 G C -0.066 174.612 174.900 -0.370 0.000 0.996 144 G CA 0.114 45.089 45.100 -0.208 0.000 0.626 144 G HN 0.800 nan 8.290 nan 0.000 0.509 145 H N -0.053 118.962 119.070 -0.092 0.000 2.651 145 H HA 0.747 5.303 4.556 0.000 0.000 0.353 145 H C 0.563 175.841 175.328 -0.082 0.000 1.178 145 H CA -0.770 55.228 56.048 -0.084 0.000 1.224 145 H CB 0.704 30.387 29.762 -0.131 0.000 1.702 145 H HN 0.199 nan 8.280 nan 0.000 0.550 146 R N 0.976 121.524 120.500 0.080 0.000 2.401 146 R HA 0.345 4.685 4.340 0.000 0.000 0.299 146 R C -0.968 175.338 176.300 0.011 0.000 1.064 146 R CA -0.222 55.897 56.100 0.030 0.000 1.000 146 R CB 0.402 30.733 30.300 0.053 0.000 0.973 146 R HN 0.196 nan 8.270 nan 0.000 0.438 147 V N 2.915 122.800 119.914 -0.049 0.000 2.656 147 V HA 0.221 4.341 4.120 0.000 0.000 0.307 147 V C -0.778 175.230 176.094 -0.142 0.000 1.051 147 V CA -0.789 61.445 62.300 -0.110 0.000 0.893 147 V CB 1.862 33.535 31.823 -0.250 0.000 0.999 147 V HN 0.781 nan 8.190 nan 0.000 0.426 148 H N 3.525 122.480 119.070 -0.192 0.000 2.800 148 H HA 0.534 5.091 4.556 0.000 0.000 0.322 148 H C -1.438 173.724 175.328 -0.277 0.000 0.979 148 H CA -0.572 55.339 56.048 -0.228 0.000 1.277 148 H CB 0.847 30.529 29.762 -0.132 0.000 1.484 148 H HN 0.628 nan 8.280 nan 0.000 0.512 149 Y N 3.933 124.284 120.300 0.084 0.000 2.316 149 Y HA 0.140 4.690 4.550 0.000 0.000 0.331 149 Y C -0.657 175.195 175.900 -0.079 0.000 1.083 149 Y CA -0.352 57.790 58.100 0.070 0.000 1.206 149 Y CB 0.607 39.109 38.460 0.070 0.000 1.195 149 Y HN 0.570 nan 8.280 nan 0.000 0.497 150 Y N 1.810 122.265 120.300 0.258 0.000 2.388 150 Y HA 0.463 5.013 4.550 0.000 0.000 0.328 150 Y C -0.660 175.212 175.900 -0.047 0.000 0.963 150 Y CA -1.058 57.072 58.100 0.051 0.000 1.240 150 Y CB 1.171 39.706 38.460 0.125 0.000 1.118 150 Y HN 0.257 nan 8.280 nan 0.000 0.484 151 V N 5.429 125.305 119.914 -0.064 0.000 2.318 151 V HA 0.264 4.384 4.120 0.000 0.000 0.271 151 V C -0.550 175.373 176.094 -0.286 0.000 1.030 151 V CA -0.801 61.442 62.300 -0.095 0.000 0.844 151 V CB -0.084 31.712 31.823 -0.046 0.000 1.015 151 V HN 0.463 nan 8.190 nan 0.000 0.460 152 F N 3.470 123.233 119.950 -0.311 0.000 2.404 152 F HA 0.606 5.134 4.527 0.000 0.000 0.358 152 F C 0.674 176.338 175.800 -0.226 0.000 1.120 152 F CA 0.147 57.906 58.000 -0.401 0.000 1.144 152 F CB 1.588 39.975 39.000 -1.022 0.000 1.133 152 F HN 0.448 nan 8.300 nan 0.000 0.495 153 T N 1.161 115.727 114.554 0.021 0.000 2.843 153 T HA 0.240 4.590 4.350 0.000 0.000 0.302 153 T C -0.087 174.652 174.700 0.065 0.000 1.232 153 T CA -0.728 61.407 62.100 0.059 0.000 1.009 153 T CB 1.302 70.190 68.868 0.032 0.000 1.254 153 T HN 0.622 nan 8.240 nan 0.000 0.504 154 D N 1.097 121.544 120.400 0.078 0.000 2.369 154 D HA 0.099 4.739 4.640 0.000 0.000 0.211 154 D C 0.228 176.556 176.300 0.047 0.000 1.077 154 D CA 0.092 54.132 54.000 0.066 0.000 0.842 154 D CB 0.355 41.202 40.800 0.078 0.000 0.947 154 D HN 0.548 nan 8.370 nan 0.000 0.509 155 Q N 0.422 120.247 119.800 0.041 0.000 3.075 155 Q HA 0.252 4.592 4.340 0.000 0.000 0.318 155 Q C -2.169 173.840 176.000 0.015 0.000 0.907 155 Q CA -1.552 54.268 55.803 0.029 0.000 0.882 155 Q CB 2.024 30.783 28.738 0.035 0.000 1.386 155 Q HN -0.041 nan 8.270 nan 0.000 0.408 156 P HA -0.255 nan 4.420 nan 0.000 0.216 156 P C 1.057 178.352 177.300 -0.007 0.000 1.153 156 P CA 1.539 64.635 63.100 -0.008 0.000 0.858 156 P CB 0.315 32.008 31.700 -0.012 0.000 0.789 157 A N -0.560 122.258 122.820 -0.003 0.000 2.121 157 A HA 0.045 4.365 4.320 0.000 0.000 0.218 157 A C 2.112 179.694 177.584 -0.003 0.000 1.154 157 A CA 1.541 53.575 52.037 -0.004 0.000 0.679 157 A CB -1.264 17.734 19.000 -0.003 0.000 0.795 157 A HN 0.214 nan 8.150 nan 0.000 0.458 158 A N -0.588 122.233 122.820 0.001 0.000 2.251 158 A HA 0.417 4.737 4.320 0.000 0.000 0.209 158 A C 0.723 178.308 177.584 0.002 0.000 1.187 158 A CA 0.031 52.069 52.037 0.002 0.000 0.823 158 A CB -0.333 18.672 19.000 0.009 0.000 0.846 158 A HN 0.209 nan 8.150 nan 0.000 0.486 159 V N 2.407 122.320 119.914 -0.001 0.000 2.529 159 V HA 0.122 4.242 4.120 0.000 0.000 0.292 159 V C -2.046 174.043 176.094 -0.008 0.000 1.028 159 V CA -1.088 61.210 62.300 -0.003 0.000 1.074 159 V CB 0.283 32.097 31.823 -0.014 0.000 0.958 159 V HN 0.318 nan 8.190 nan 0.000 0.481 160 P HA 0.127 nan 4.420 nan 0.000 0.269 160 P C -0.152 177.138 177.300 -0.017 0.000 1.209 160 P CA -0.412 62.683 63.100 -0.008 0.000 0.776 160 P CB 0.340 32.040 31.700 0.000 0.000 0.876 161 R N 3.359 123.849 120.500 -0.017 0.000 2.419 161 R HA 0.217 4.558 4.340 0.000 0.000 0.305 161 R C -1.256 175.030 176.300 -0.023 0.000 1.242 161 R CA -0.214 55.873 56.100 -0.021 0.000 1.105 161 R CB -0.800 29.490 30.300 -0.017 0.000 1.116 161 R HN 0.252 nan 8.270 nan 0.000 0.523 162 V N 3.692 123.586 119.914 -0.034 0.000 2.439 162 V HA 0.207 4.327 4.120 0.000 0.000 0.282 162 V C 0.479 176.552 176.094 -0.035 0.000 1.039 162 V CA -0.527 61.750 62.300 -0.038 0.000 0.913 162 V CB 1.869 33.653 31.823 -0.064 0.000 0.983 162 V HN 0.586 nan 8.190 nan 0.000 0.460 163 T N 7.095 121.635 114.554 -0.024 0.000 2.799 163 T HA 0.426 4.777 4.350 0.000 0.000 0.296 163 T C -0.117 174.576 174.700 -0.011 0.000 0.947 163 T CA 0.052 62.142 62.100 -0.016 0.000 1.141 163 T CB -0.061 68.799 68.868 -0.013 0.000 0.891 163 T HN 0.329 nan 8.240 nan 0.000 0.533 164 L N 2.498 123.721 121.223 0.000 0.000 2.331 164 L HA 0.621 4.962 4.340 0.000 0.000 0.275 164 L C 1.255 178.135 176.870 0.017 0.000 1.022 164 L CA -1.150 53.706 54.840 0.028 0.000 0.812 164 L CB 1.157 43.252 42.059 0.059 0.000 1.257 164 L HN 0.695 nan 8.230 nan 0.000 0.435 165 G N 0.173 108.987 108.800 0.023 0.000 2.634 165 G HA2 0.193 4.154 3.960 0.000 0.000 0.255 165 G HA3 0.193 4.154 3.960 0.000 0.000 0.255 165 G C -0.057 174.841 174.900 -0.004 0.000 1.205 165 G CA -0.243 44.858 45.100 0.002 0.000 0.884 165 G HN 0.514 nan 8.290 nan 0.000 0.549 166 T N -1.072 113.474 114.554 -0.015 0.000 2.940 166 T HA 0.394 4.744 4.350 0.000 0.000 0.309 166 T C 1.613 176.298 174.700 -0.025 0.000 1.056 166 T CA 1.724 63.812 62.100 -0.020 0.000 1.137 166 T CB 0.024 68.879 68.868 -0.022 0.000 0.976 166 T HN 2.033 nan 8.240 nan 0.000 0.547 167 G N 3.802 112.585 108.800 -0.028 0.000 2.148 167 G HA2 -0.224 3.736 3.960 0.000 0.000 0.254 167 G HA3 -0.224 3.736 3.960 0.000 0.000 0.254 167 G C 0.069 174.944 174.900 -0.041 0.000 0.981 167 G CA 0.361 45.442 45.100 -0.032 0.000 0.670 167 G HN 0.855 nan 8.290 nan 0.000 0.528 168 R N 0.102 120.580 120.500 -0.038 0.000 2.621 168 R HA 0.636 4.977 4.340 0.000 0.000 0.292 168 R C 0.044 176.318 176.300 -0.043 0.000 0.969 168 R CA -0.652 55.423 56.100 -0.042 0.000 0.887 168 R CB 1.514 31.825 30.300 0.018 0.000 1.180 168 R HN 0.574 nan 8.270 nan 0.000 0.450 169 Q N 2.528 122.262 119.800 -0.110 0.000 2.456 169 Q HA 0.640 4.980 4.340 0.000 0.000 0.283 169 Q C -1.540 174.409 176.000 -0.085 0.000 1.084 169 Q CA -1.106 54.601 55.803 -0.160 0.000 0.801 169 Q CB 2.518 31.038 28.738 -0.364 0.000 1.434 169 Q HN 0.513 nan 8.270 nan 0.000 0.419 170 L N 0.722 121.916 121.223 -0.047 0.000 2.385 170 L HA 0.673 5.013 4.340 0.000 0.000 0.273 170 L C -1.467 175.380 176.870 -0.037 0.000 0.990 170 L CA -0.337 54.529 54.840 0.043 0.000 0.821 170 L CB 2.516 44.612 42.059 0.062 0.000 1.279 170 L HN 0.803 nan 8.230 nan 0.000 0.412 171 S N 3.202 118.886 115.700 -0.026 0.000 2.478 171 S HA 0.584 5.055 4.470 0.000 0.000 0.312 171 S C -0.756 173.789 174.600 -0.093 0.000 1.094 171 S CA -0.515 57.660 58.200 -0.041 0.000 1.081 171 S CB 1.867 65.068 63.200 0.002 0.000 1.007 171 S HN 0.389 nan 8.310 nan 0.000 0.475 172 V N 5.015 124.872 119.914 -0.095 0.000 2.370 172 V HA 0.402 4.522 4.120 0.000 0.000 0.279 172 V C -0.732 175.259 176.094 -0.173 0.000 1.029 172 V CA -0.660 61.563 62.300 -0.128 0.000 0.870 172 V CB 0.960 32.737 31.823 -0.078 0.000 0.984 172 V HN 0.628 nan 8.190 nan 0.000 0.451 173 L N 4.496 125.538 121.223 -0.303 0.000 2.298 173 L HA 0.518 4.858 4.340 0.000 0.000 0.284 173 L C 0.198 176.972 176.870 -0.160 0.000 1.013 173 L CA -0.196 54.462 54.840 -0.304 0.000 0.824 173 L CB 1.316 42.987 42.059 -0.646 0.000 1.221 173 L HN 0.748 nan 8.230 nan 0.000 0.418 174 E N 2.760 122.922 120.200 -0.063 0.000 2.338 174 E HA 0.455 4.805 4.350 0.000 0.000 0.272 174 E C -0.574 176.058 176.600 0.052 0.000 1.029 174 E CA -0.413 55.986 56.400 -0.002 0.000 0.872 174 E CB 1.413 31.113 29.700 0.000 0.000 1.015 174 E HN 0.461 nan 8.360 nan 0.000 0.417 197 E N 0.705 120.816 120.200 -0.149 0.000 2.434 197 E HA 0.190 4.540 4.350 0.000 0.000 0.207 197 E C 1.937 178.475 176.600 -0.103 0.000 0.929 197 E CA 0.224 56.539 56.400 -0.142 0.000 1.001 197 E CB 0.177 29.863 29.700 -0.023 0.000 1.016 197 E HN 0.717 nan 8.360 nan 0.000 0.502 198 R N 0.698 121.150 120.500 -0.082 0.000 2.152 198 R HA -0.016 4.324 4.340 0.000 0.000 0.232 198 R C 2.193 178.459 176.300 -0.056 0.000 1.117 198 R CA 1.050 57.124 56.100 -0.042 0.000 0.981 198 R CB -0.265 30.014 30.300 -0.034 0.000 0.870 198 R HN 0.030 nan 8.270 nan 0.000 0.451 199 R N 1.273 121.685 120.500 -0.146 0.000 2.096 199 R HA -0.186 4.154 4.340 0.000 0.000 0.240 199 R C 1.815 178.060 176.300 -0.091 0.000 1.139 199 R CA 1.778 57.780 56.100 -0.163 0.000 0.952 199 R CB -0.398 29.718 30.300 -0.306 0.000 0.854 199 R HN 0.234 nan 8.270 nan 0.000 0.436 200 F N 0.990 120.877 119.950 -0.105 0.000 2.126 200 F HA -0.233 4.295 4.527 0.000 0.000 0.299 200 F C 2.349 178.112 175.800 -0.062 0.000 1.096 200 F CA 0.792 58.709 58.000 -0.140 0.000 1.255 200 F CB -0.203 38.685 39.000 -0.187 0.000 0.997 200 F HN 0.052 nan 8.300 nan 0.000 0.479 201 L N -0.259 121.049 121.223 0.142 0.000 2.187 201 L HA -0.225 4.115 4.340 0.000 0.000 0.213 201 L C 2.310 179.214 176.870 0.058 0.000 1.100 201 L CA 1.606 56.488 54.840 0.071 0.000 0.765 201 L CB -0.618 41.465 42.059 0.040 0.000 0.904 201 L HN 0.218 nan 8.230 nan 0.000 0.437 202 S N -2.432 113.307 115.700 0.064 0.000 2.511 202 S HA 0.070 4.540 4.470 0.000 0.000 0.214 202 S C 1.400 176.056 174.600 0.094 0.000 0.997 202 S CA -0.314 57.923 58.200 0.061 0.000 0.908 202 S CB 0.220 63.446 63.200 0.043 0.000 0.803 202 S HN 0.451 nan 8.310 nan 0.000 0.504 203 E N 1.019 121.302 120.200 0.138 0.000 2.340 203 E HA 0.217 4.567 4.350 0.000 0.000 0.198 203 E C 0.434 177.167 176.600 0.223 0.000 0.961 203 E CA 0.386 56.907 56.400 0.201 0.000 0.905 203 E CB 1.116 30.977 29.700 0.268 0.000 0.884 203 E HN 0.545 nan 8.360 nan 0.000 0.491 204 V N -1.799 118.230 119.914 0.191 0.000 3.130 204 V HA 0.347 4.468 4.120 0.000 0.000 0.310 204 V C -0.310 175.830 176.094 0.075 0.000 1.158 204 V CA -0.862 61.538 62.300 0.166 0.000 1.029 204 V CB 2.280 34.223 31.823 0.201 0.000 1.057 204 V HN -0.205 nan 8.190 nan 0.000 0.436 205 D N -0.293 120.144 120.400 0.062 0.000 2.324 205 D HA 0.192 4.832 4.640 0.000 0.000 0.212 205 D C -0.442 175.651 176.300 -0.345 0.000 0.984 205 D CA 1.580 55.511 54.000 -0.114 0.000 0.885 205 D CB 0.464 41.246 40.800 -0.030 0.000 0.996 205 D HN 0.648 nan 8.370 nan 0.000 0.505 206 Y N -0.331 119.998 120.300 0.049 0.000 2.545 206 Y HA 0.509 5.059 4.550 0.000 0.000 0.348 206 Y C -0.296 175.597 175.900 -0.012 0.000 1.002 206 Y CA -0.855 57.263 58.100 0.030 0.000 1.039 206 Y CB 2.153 40.646 38.460 0.054 0.000 1.271 206 Y HN -0.340 nan 8.280 nan 0.000 0.467 207 L N 2.573 123.855 121.223 0.098 0.000 2.362 207 L HA 0.745 5.086 4.340 0.000 0.000 0.275 207 L C -1.318 175.537 176.870 -0.025 0.000 0.998 207 L CA -1.077 53.718 54.840 -0.076 0.000 0.820 207 L CB 1.992 43.857 42.059 -0.324 0.000 1.270 207 L HN 0.348 nan 8.230 nan 0.000 0.415 208 V N 1.762 121.676 119.914 0.001 0.000 2.444 208 V HA 0.358 4.478 4.120 0.000 0.000 0.294 208 V C -0.586 175.411 176.094 -0.162 0.000 1.022 208 V CA -0.594 61.734 62.300 0.046 0.000 0.850 208 V CB 1.749 33.750 31.823 0.296 0.000 0.992 208 V HN 0.819 nan 8.190 nan 0.000 0.426 209 C N 5.824 124.882 119.300 -0.404 0.000 2.281 209 C HA 0.847 5.308 4.460 0.000 0.000 0.323 209 C C 0.307 175.102 174.990 -0.326 0.000 1.270 209 C CA -0.741 57.988 59.018 -0.482 0.000 1.559 209 C CB 0.112 27.245 27.740 -1.011 0.000 2.239 209 C HN 0.811 nan 8.230 nan 0.000 0.488 210 V N -0.035 119.779 119.914 -0.167 0.000 3.156 210 V HA 0.750 4.870 4.120 0.000 0.000 0.310 210 V C -1.275 174.793 176.094 -0.043 0.000 1.234 210 V CA -0.559 61.682 62.300 -0.098 0.000 1.065 210 V CB 1.829 33.558 31.823 -0.156 0.000 1.088 210 V HN 0.557 nan 8.190 nan 0.000 0.451 211 D N -0.217 120.163 120.400 -0.032 0.000 2.268 211 D HA 0.504 5.144 4.640 0.000 0.000 0.249 211 D C 0.564 176.717 176.300 -0.246 0.000 1.008 211 D CA -0.091 53.829 54.000 -0.133 0.000 0.939 211 D CB 2.185 42.894 40.800 -0.151 0.000 1.170 211 D HN 0.462 nan 8.370 nan 0.000 0.468 212 V N 0.868 120.574 119.914 -0.346 0.000 2.788 212 V HA -0.100 4.020 4.120 0.000 0.000 0.251 212 V C 0.421 176.391 176.094 -0.206 0.000 1.068 212 V CA 0.992 62.999 62.300 -0.489 0.000 1.090 212 V CB -0.233 31.418 31.823 -0.288 0.000 0.710 212 V HN 0.545 nan 8.190 nan 0.000 0.467 213 D N 1.138 121.344 120.400 -0.324 0.000 2.767 213 D HA 0.122 4.762 4.640 0.000 0.000 0.231 213 D C 0.082 176.179 176.300 -0.340 0.000 1.105 213 D CA 0.227 53.826 54.000 -0.668 0.000 1.024 213 D CB -0.016 40.103 40.800 -1.135 0.000 1.123 213 D HN 0.310 nan 8.370 nan 0.000 0.470 214 M N 0.513 120.045 119.600 -0.115 0.000 2.755 214 M HA 0.386 4.866 4.480 0.000 0.000 0.273 214 M C -0.719 175.574 176.300 -0.012 0.000 1.278 214 M CA -0.584 54.562 55.300 -0.256 0.000 0.819 214 M CB 2.473 34.641 32.600 -0.720 0.000 1.694 214 M HN 0.237 nan 8.290 nan 0.000 0.460 215 E N 0.409 120.488 120.200 -0.201 0.000 2.343 215 E HA 0.622 4.973 4.350 0.000 0.000 0.278 215 E C -1.927 174.684 176.600 0.018 0.000 0.910 215 E CA -0.627 55.798 56.400 0.041 0.000 0.757 215 E CB 1.807 31.563 29.700 0.093 0.000 1.218 215 E HN 0.328 nan 8.360 nan 0.000 0.435 216 F N 1.639 121.727 119.950 0.230 0.000 2.412 216 F HA 0.408 4.936 4.527 0.001 0.000 0.348 216 F C 1.550 177.346 175.800 -0.007 0.000 1.102 216 F CA -0.361 57.771 58.000 0.220 0.000 1.196 216 F CB 1.233 40.349 39.000 0.194 0.000 1.144 216 F HN 0.501 nan 8.300 nan 0.000 0.541 217 R N 0.126 120.586 120.500 -0.067 0.000 2.394 217 R HA 0.167 4.507 4.340 0.000 0.000 0.220 217 R C -0.464 175.503 176.300 -0.555 0.000 0.887 217 R CA 0.049 56.008 56.100 -0.234 0.000 1.034 217 R CB 0.550 30.790 30.300 -0.099 0.000 1.179 217 R HN 0.572 nan 8.270 nan 0.000 0.561 218 D N -1.228 118.827 120.400 -0.576 0.000 2.677 218 D HA 0.034 4.674 4.640 0.000 0.000 0.298 218 D C -1.420 174.847 176.300 -0.055 0.000 1.250 218 D CA -0.800 52.999 54.000 -0.334 0.000 0.888 218 D CB 1.026 41.774 40.800 -0.086 0.000 1.397 218 D HN -0.039 nan 8.370 nan 0.000 0.461 219 H N -0.182 118.935 119.070 0.078 0.000 3.125 219 H HA 0.312 4.868 4.556 0.000 0.000 0.310 219 H C -0.781 174.615 175.328 0.113 0.000 0.980 219 H CA 0.854 56.986 56.048 0.141 0.000 1.422 219 H CB 0.250 30.093 29.762 0.136 0.000 1.432 219 H HN -0.083 nan 8.280 nan 0.000 0.577 220 V N 6.325 126.017 119.914 -0.370 0.000 2.439 220 V HA 0.442 4.562 4.120 0.000 0.000 0.277 220 V C 0.636 176.379 176.094 -0.584 0.000 1.008 220 V CA 0.176 62.394 62.300 -0.136 0.000 0.846 220 V CB 1.166 33.193 31.823 0.340 0.000 1.031 220 V HN 1.039 nan 8.190 nan 0.000 0.441 221 G N 1.982 110.349 108.800 -0.721 0.000 3.217 221 G HA2 0.511 4.472 3.960 0.000 0.000 0.213 221 G HA3 0.511 4.472 3.960 0.000 0.000 0.213 221 G C 1.016 175.548 174.900 -0.614 0.000 1.294 221 G CA 0.233 44.939 45.100 -0.657 0.000 0.987 221 G HN 0.800 nan 8.290 nan 0.000 0.584 222 V N -0.335 119.166 119.914 -0.688 0.000 3.026 222 V HA -0.059 4.061 4.120 0.000 0.000 0.265 222 V C 2.196 177.758 176.094 -0.886 0.000 1.121 222 V CA 2.334 64.022 62.300 -1.020 0.000 1.142 222 V CB -0.704 30.322 31.823 -1.329 0.000 0.730 222 V HN 0.733 nan 8.190 nan 0.000 0.503 223 E N 2.707 122.514 120.200 -0.656 0.000 2.265 223 E HA -0.242 4.108 4.350 0.000 0.000 0.196 223 E C 2.005 178.200 176.600 -0.676 0.000 0.996 223 E CA 2.081 58.059 56.400 -0.703 0.000 0.832 223 E CB -0.628 28.316 29.700 -1.259 0.000 0.756 223 E HN 0.884 nan 8.360 nan 0.000 0.491 224 I N -1.448 118.673 120.570 -0.748 0.000 3.226 224 I HA 0.139 4.309 4.170 0.000 0.000 0.277 224 I C 0.885 176.527 176.117 -0.791 0.000 1.243 224 I CA -0.263 60.499 61.300 -0.898 0.000 1.459 224 I CB -0.100 37.237 38.000 -1.105 0.000 1.093 224 I HN -0.166 nan 8.210 nan 0.000 0.453 225 L N 2.353 123.140 121.223 -0.727 0.000 2.455 225 L HA 0.302 4.642 4.340 0.000 0.000 0.272 225 L C 0.294 177.012 176.870 -0.253 0.000 1.174 225 L CA 0.610 55.043 54.840 -0.678 0.000 0.869 225 L CB 0.488 41.776 42.059 -1.286 0.000 1.130 225 L HN 0.301 nan 8.230 nan 0.000 0.474 226 T N 2.326 116.907 114.554 0.046 0.000 2.686 226 T HA 0.250 4.601 4.350 0.000 0.000 0.308 226 T C -2.344 172.594 174.700 0.397 0.000 1.667 226 T CA -0.742 61.508 62.100 0.250 0.000 0.987 226 T CB 1.520 70.483 68.868 0.159 0.000 1.652 226 T HN 0.171 nan 8.240 nan 0.000 0.496 227 P HA 0.129 nan 4.420 nan 0.000 0.215 227 P C -0.296 177.117 177.300 0.187 0.000 1.153 227 P CA 0.783 64.017 63.100 0.223 0.000 0.853 227 P CB 0.169 31.959 31.700 0.151 0.000 0.788 228 L N -1.319 120.015 121.223 0.185 0.000 2.562 228 L HA 0.479 4.819 4.340 0.000 0.000 0.266 228 L C -1.514 175.450 176.870 0.158 0.000 0.949 228 L CA -1.175 53.732 54.840 0.112 0.000 0.879 228 L CB 0.931 43.038 42.059 0.080 0.000 1.278 228 L HN -0.156 nan 8.230 nan 0.000 0.404 229 F N 2.478 122.452 119.950 0.041 0.000 2.576 229 F HA 1.027 5.554 4.527 0.000 0.000 0.313 229 F C -0.010 175.763 175.800 -0.045 0.000 1.078 229 F CA -0.650 57.335 58.000 -0.025 0.000 0.921 229 F CB 1.688 40.628 39.000 -0.101 0.000 1.232 229 F HN 0.612 nan 8.300 nan 0.000 0.459 230 G N 0.434 109.309 108.800 0.124 0.000 2.537 230 G HA2 0.603 4.563 3.960 0.000 0.000 0.308 230 G HA3 0.603 4.563 3.960 0.000 0.000 0.308 230 G C -1.725 173.304 174.900 0.215 0.000 1.237 230 G CA -1.079 44.025 45.100 0.007 0.000 0.968 230 G HN 0.768 nan 8.290 nan 0.000 0.481 231 T N 1.266 115.951 114.554 0.219 0.000 2.807 231 T HA 0.412 4.762 4.350 0.000 0.000 0.279 231 T C 0.239 175.032 174.700 0.155 0.000 0.993 231 T CA -0.344 61.794 62.100 0.063 0.000 0.970 231 T CB 1.300 70.104 68.868 -0.107 0.000 0.950 231 T HN 0.324 nan 8.240 nan 0.000 0.441 232 L N 3.332 124.573 121.223 0.030 0.000 2.477 232 L HA 0.187 4.527 4.340 0.000 0.000 0.272 232 L C 0.888 177.878 176.870 0.199 0.000 1.157 232 L CA -0.423 54.448 54.840 0.053 0.000 0.889 232 L CB -0.068 41.972 42.059 -0.031 0.000 1.158 232 L HN 0.717 nan 8.230 nan 0.000 0.473 233 H N 6.291 125.474 119.070 0.189 0.000 3.004 233 H HA 0.021 4.578 4.556 0.000 0.000 0.316 233 H C -1.340 174.193 175.328 0.342 0.000 1.014 233 H CA -1.062 55.156 56.048 0.283 0.000 1.454 233 H CB 1.083 31.115 29.762 0.451 0.000 1.472 233 H HN 0.367 nan 8.280 nan 0.000 0.571 234 P HA -0.121 nan 4.420 nan 0.000 0.221 234 P C 1.077 178.572 177.300 0.326 0.000 1.145 234 P CA 1.547 64.849 63.100 0.337 0.000 0.795 234 P CB 0.177 31.782 31.700 -0.157 0.000 0.775 235 G N -2.011 107.036 108.800 0.411 0.000 2.880 235 G HA2 -0.007 3.953 3.960 0.000 0.000 0.209 235 G HA3 -0.007 3.953 3.960 0.000 0.000 0.209 235 G C 0.569 175.095 174.900 -0.623 0.000 1.157 235 G CA 0.045 45.025 45.100 -0.199 0.000 0.779 235 G HN 0.208 nan 8.290 nan 0.000 0.539 236 F N -0.988 119.001 119.950 0.066 0.000 2.838 236 F HA 0.197 4.724 4.527 0.000 0.000 0.329 236 F C 1.609 177.514 175.800 0.176 0.000 1.116 236 F CA -1.437 56.578 58.000 0.026 0.000 1.155 236 F CB -0.217 38.712 39.000 -0.117 0.000 1.106 236 F HN 0.216 nan 8.300 nan 0.000 0.538 237 Y N -0.507 120.011 120.300 0.363 0.000 2.333 237 Y HA 0.111 4.661 4.550 0.000 0.000 0.290 237 Y C 1.792 177.910 175.900 0.364 0.000 1.144 237 Y CA 1.323 59.641 58.100 0.363 0.000 1.228 237 Y CB -1.016 37.650 38.460 0.342 0.000 0.985 237 Y HN 0.013 nan 8.280 nan 0.000 0.542 238 G N -0.094 108.555 108.800 -0.252 0.000 3.277 238 G HA2 0.216 4.177 3.960 0.000 0.000 0.243 238 G HA3 0.216 4.177 3.960 0.000 0.000 0.243 238 G C -0.188 174.714 174.900 0.004 0.000 1.107 238 G CA -0.134 44.906 45.100 -0.100 0.000 0.771 238 G HN 0.274 nan 8.290 nan 0.000 0.544 239 S N 0.408 116.178 115.700 0.118 0.000 2.632 239 S HA 0.527 4.997 4.470 0.000 0.000 0.271 239 S C 0.616 175.201 174.600 -0.024 0.000 1.260 239 S CA -0.525 57.734 58.200 0.099 0.000 1.010 239 S CB 1.513 64.867 63.200 0.257 0.000 0.965 239 S HN 0.479 nan 8.310 nan 0.000 0.534 240 S N 1.156 116.743 115.700 -0.189 0.000 2.617 240 S HA 0.222 4.692 4.470 0.000 0.000 0.269 240 S C 1.243 175.352 174.600 -0.819 0.000 1.292 240 S CA -0.845 57.151 58.200 -0.341 0.000 1.010 240 S CB 0.578 63.654 63.200 -0.207 0.000 0.944 240 S HN 0.803 nan 8.310 nan 0.000 0.536 241 R N 1.003 120.956 120.500 -0.910 0.000 2.127 241 R HA -0.158 4.182 4.340 0.000 0.000 0.238 241 R C 1.218 177.112 176.300 -0.676 0.000 1.134 241 R CA 1.818 57.198 56.100 -1.200 0.000 0.975 241 R CB -0.787 29.243 30.300 -0.450 0.000 0.865 241 R HN 0.687 nan 8.270 nan 0.000 0.447 242 E N 1.424 121.398 120.200 -0.377 0.000 2.153 242 E HA -0.101 4.249 4.350 0.000 0.000 0.194 242 E C 1.978 178.476 176.600 -0.171 0.000 0.988 242 E CA 1.513 57.797 56.400 -0.194 0.000 0.811 242 E CB -0.122 29.504 29.700 -0.122 0.000 0.746 242 E HN 0.561 nan 8.360 nan 0.000 0.466 243 A N 0.391 123.079 122.820 -0.219 0.000 2.123 243 A HA 0.071 4.391 4.320 0.000 0.000 0.214 243 A C 0.486 178.071 177.584 0.001 0.000 1.152 243 A CA -0.205 51.790 52.037 -0.070 0.000 0.728 243 A CB -0.397 18.593 19.000 -0.018 0.000 0.814 243 A HN 0.167 nan 8.150 nan 0.000 0.464 244 F N 1.181 120.939 119.950 -0.321 0.000 2.607 244 F HA 0.033 4.560 4.527 0.000 0.000 0.374 244 F C 1.518 176.882 175.800 -0.727 0.000 1.104 244 F CA 0.381 57.916 58.000 -0.776 0.000 1.296 244 F CB 0.730 39.089 39.000 -1.068 0.000 1.085 244 F HN 0.171 nan 8.300 nan 0.000 0.584 245 T N 1.051 115.079 114.554 -0.877 0.000 3.467 245 T HA 0.195 4.545 4.350 0.000 0.000 0.232 245 T C -0.112 174.654 174.700 0.110 0.000 0.876 245 T CA -0.368 61.546 62.100 -0.310 0.000 0.939 245 T CB -1.125 67.613 68.868 -0.217 0.000 1.165 245 T HN 0.354 nan 8.240 nan 0.000 0.615 246 Y N 0.842 121.237 120.300 0.159 0.000 2.335 246 Y HA 0.256 4.806 4.550 0.000 0.000 0.348 246 Y C 1.152 177.139 175.900 0.146 0.000 1.280 246 Y CA -1.307 56.922 58.100 0.214 0.000 1.504 246 Y CB 0.467 39.015 38.460 0.147 0.000 1.366 246 Y HN 0.238 nan 8.280 nan 0.000 0.621 247 E N 1.199 121.563 120.200 0.273 0.000 2.290 247 E HA 0.058 4.408 4.350 0.000 0.000 0.277 247 E C -0.075 176.654 176.600 0.216 0.000 1.035 247 E CA -0.163 56.329 56.400 0.154 0.000 0.873 247 E CB 0.573 30.298 29.700 0.042 0.000 1.029 247 E HN 0.376 nan 8.360 nan 0.000 0.419 248 R N 3.742 124.370 120.500 0.214 0.000 2.362 248 R HA 0.193 4.533 4.340 0.000 0.000 0.227 248 R C -0.059 176.424 176.300 0.304 0.000 0.905 248 R CA -0.001 56.281 56.100 0.304 0.000 1.067 248 R CB 0.040 30.456 30.300 0.193 0.000 1.078 248 R HN 0.400 nan 8.270 nan 0.000 0.516 249 R N 1.428 122.014 120.500 0.143 0.000 2.234 249 R HA 0.172 4.512 4.340 0.000 0.000 0.324 249 R C -1.736 174.397 176.300 -0.279 0.000 1.054 249 R CA -1.672 54.392 56.100 -0.061 0.000 0.912 249 R CB 0.799 31.070 30.300 -0.049 0.000 1.030 249 R HN -0.184 nan 8.270 nan 0.000 0.455 250 P HA -0.168 nan 4.420 nan 0.000 0.221 250 P C 0.431 177.515 177.300 -0.361 0.000 1.145 250 P CA 1.057 63.581 63.100 -0.959 0.000 0.795 250 P CB 0.359 31.607 31.700 -0.754 0.000 0.775 251 Q N -1.304 118.367 119.800 -0.215 0.000 2.435 251 Q HA 0.043 4.383 4.340 0.000 0.000 0.207 251 Q C 0.907 176.875 176.000 -0.054 0.000 0.956 251 Q CA 0.503 56.241 55.803 -0.109 0.000 0.917 251 Q CB -0.375 28.312 28.738 -0.084 0.000 0.997 251 Q HN 0.107 nan 8.270 nan 0.000 0.497 252 S N -0.416 115.262 115.700 -0.036 0.000 2.578 252 S HA 0.124 4.594 4.470 0.000 0.000 0.283 252 S C 0.743 175.375 174.600 0.054 0.000 1.195 252 S CA -0.663 57.546 58.200 0.014 0.000 1.050 252 S CB 0.898 64.099 63.200 0.001 0.000 1.012 252 S HN 0.056 nan 8.310 nan 0.000 0.511 253 Q N 2.563 122.407 119.800 0.074 0.000 2.364 253 Q HA 0.045 4.385 4.340 0.000 0.000 0.207 253 Q C 1.723 177.750 176.000 0.045 0.000 0.970 253 Q CA 1.189 57.047 55.803 0.093 0.000 0.888 253 Q CB -0.470 28.356 28.738 0.146 0.000 0.951 253 Q HN 0.779 nan 8.270 nan 0.000 0.469 254 A N -0.241 122.520 122.820 -0.098 0.000 2.251 254 A HA -0.018 4.302 4.320 0.000 0.000 0.209 254 A C 0.344 177.880 177.584 -0.081 0.000 1.187 254 A CA -0.480 51.418 52.037 -0.231 0.000 0.823 254 A CB -0.454 18.163 19.000 -0.638 0.000 0.846 254 A HN 0.274 nan 8.150 nan 0.000 0.486 255 Y N 0.906 121.143 120.300 -0.105 0.000 2.810 255 Y HA 0.278 4.828 4.550 0.000 0.000 0.332 255 Y C -0.341 175.514 175.900 -0.075 0.000 1.243 255 Y CA -0.017 58.044 58.100 -0.064 0.000 1.537 255 Y CB -0.055 38.381 38.460 -0.040 0.000 1.265 255 Y HN 0.221 nan 8.280 nan 0.000 0.572 256 I N 9.578 129.736 120.570 -0.687 0.000 2.500 256 I HA 0.263 4.433 4.170 0.000 0.000 0.286 256 I C -2.331 173.407 176.117 -0.631 0.000 1.063 256 I CA -2.185 58.705 61.300 -0.683 0.000 1.062 256 I CB 2.111 39.787 38.000 -0.539 0.000 1.223 256 I HN 0.505 nan 8.210 nan 0.000 0.435 257 P HA 0.070 nan 4.420 nan 0.000 0.271 257 P C 0.120 177.395 177.300 -0.042 0.000 1.233 257 P CA -0.337 62.608 63.100 -0.257 0.000 0.789 257 P CB 1.098 32.716 31.700 -0.137 0.000 0.951 258 K N 0.899 121.316 120.400 0.028 0.000 2.280 258 K HA -0.124 4.196 4.320 0.000 0.000 0.202 258 K C 0.990 177.594 176.600 0.008 0.000 1.047 258 K CA 1.458 57.764 56.287 0.031 0.000 0.942 258 K CB -0.666 31.848 32.500 0.023 0.000 0.739 258 K HN 0.604 nan 8.250 nan 0.000 0.457 259 D N -0.229 120.171 120.400 0.001 0.000 2.342 259 D HA 0.031 4.671 4.640 0.000 0.000 0.221 259 D C -0.010 176.287 176.300 -0.004 0.000 1.101 259 D CA -0.036 53.960 54.000 -0.007 0.000 0.837 259 D CB 0.089 40.885 40.800 -0.006 0.000 0.938 259 D HN 0.080 nan 8.370 nan 0.000 0.508 260 E N -0.409 119.797 120.200 0.009 0.000 2.299 260 E HA 0.632 4.983 4.350 0.000 0.000 0.265 260 E C -0.375 176.300 176.600 0.125 0.000 0.911 260 E CA -1.165 55.240 56.400 0.009 0.000 0.789 260 E CB 2.207 31.863 29.700 -0.075 0.000 1.246 260 E HN 0.192 nan 8.360 nan 0.000 0.427 261 G N 1.595 110.466 108.800 0.117 0.000 2.841 261 G HA2 -0.099 3.861 3.960 0.000 0.000 0.684 261 G HA3 -0.099 3.861 3.960 0.000 0.000 0.684 261 G C -0.539 174.500 174.900 0.231 0.000 1.273 261 G CA -0.649 44.630 45.100 0.299 0.000 0.811 261 G HN 0.526 nan 8.290 nan 0.000 0.631 262 D N 0.233 120.741 120.400 0.180 0.000 2.468 262 D HA 0.282 4.922 4.640 0.000 0.000 0.243 262 D C 0.742 176.803 176.300 -0.398 0.000 0.994 262 D CA 1.317 55.227 54.000 -0.150 0.000 0.932 262 D CB 0.308 41.096 40.800 -0.020 0.000 1.078 262 D HN 0.349 nan 8.370 nan 0.000 0.473 263 F N -1.287 118.774 119.950 0.184 0.000 2.664 263 F HA 0.343 4.870 4.527 0.000 0.000 0.317 263 F C -0.921 174.470 175.800 -0.683 0.000 1.108 263 F CA -1.353 56.524 58.000 -0.204 0.000 0.957 263 F CB 1.486 40.206 39.000 -0.466 0.000 1.365 263 F HN -0.288 nan 8.300 nan 0.000 0.475 264 Y N 1.827 121.563 120.300 -0.940 0.000 2.369 264 Y HA 0.497 5.048 4.550 0.000 0.000 0.337 264 Y C -1.296 174.393 175.900 -0.352 0.000 0.961 264 Y CA -1.184 56.403 58.100 -0.855 0.000 1.186 264 Y CB 0.136 37.788 38.460 -1.347 0.000 1.139 264 Y HN 0.383 nan 8.280 nan 0.000 0.494 265 Y N 4.673 124.741 120.300 -0.386 0.000 2.335 265 Y HA 0.332 4.882 4.550 0.000 0.000 0.323 265 Y C -0.304 175.462 175.900 -0.225 0.000 1.224 265 Y CA -1.126 56.869 58.100 -0.174 0.000 1.241 265 Y CB 0.646 39.059 38.460 -0.079 0.000 1.235 265 Y HN 0.318 nan 8.280 nan 0.000 0.492 266 L N 1.862 123.186 121.223 0.168 0.000 2.380 266 L HA 0.160 4.500 4.340 0.000 0.000 0.273 266 L C 1.354 178.314 176.870 0.150 0.000 1.138 266 L CA 0.382 55.312 54.840 0.149 0.000 0.832 266 L CB 0.681 42.845 42.059 0.175 0.000 1.124 266 L HN 1.028 nan 8.230 nan 0.000 0.454 267 G N 3.681 112.553 108.800 0.121 0.000 2.551 267 G HA2 -0.123 3.837 3.960 0.000 0.000 0.216 267 G HA3 -0.123 3.837 3.960 0.000 0.000 0.216 267 G C 1.118 176.173 174.900 0.258 0.000 1.137 267 G CA -0.001 45.172 45.100 0.122 0.000 0.798 267 G HN 0.722 nan 8.290 nan 0.000 0.536 268 R N -1.098 119.539 120.500 0.228 0.000 2.426 268 R HA 0.415 4.755 4.340 0.000 0.000 0.263 268 R C -0.506 175.983 176.300 0.314 0.000 0.961 268 R CA -0.368 55.862 56.100 0.217 0.000 1.086 268 R CB -0.260 30.098 30.300 0.096 0.000 1.186 268 R HN 0.259 nan 8.270 nan 0.000 0.537 269 F N 1.947 122.032 119.950 0.225 0.000 3.287 269 F HA 0.327 4.854 4.527 0.000 0.000 0.379 269 F C -1.779 174.173 175.800 0.254 0.000 1.268 269 F CA -1.412 56.708 58.000 0.199 0.000 1.220 269 F CB 1.063 40.217 39.000 0.256 0.000 1.687 269 F HN 0.036 nan 8.300 nan 0.000 0.648 270 F N 2.925 123.076 119.950 0.335 0.000 2.745 270 F HA 1.020 5.547 4.527 0.000 0.000 0.316 270 F C -0.488 174.946 175.800 -0.609 0.000 1.155 270 F CA -0.570 57.275 58.000 -0.259 0.000 0.937 270 F CB 1.561 40.406 39.000 -0.258 0.000 1.361 270 F HN 0.489 nan 8.300 nan 0.000 0.472 271 G N -0.867 107.174 108.800 -1.265 0.000 2.348 271 G HA2 0.693 4.653 3.960 0.000 0.000 0.296 271 G HA3 0.693 4.653 3.960 0.000 0.000 0.296 271 G C -0.771 173.742 174.900 -0.645 0.000 1.258 271 G CA 0.069 44.631 45.100 -0.897 0.000 0.868 271 G HN 2.256 nan 8.290 nan 0.000 0.488 272 G N -1.269 107.500 108.800 -0.051 0.000 2.332 272 G HA2 0.571 4.531 3.960 0.000 0.000 0.265 272 G HA3 0.571 4.531 3.960 0.000 0.000 0.265 272 G C 0.165 175.224 174.900 0.265 0.000 1.329 272 G CA 0.736 45.966 45.100 0.217 0.000 0.949 272 G HN 2.218 nan 8.290 nan 0.000 0.476 273 S N -0.548 115.246 115.700 0.157 0.000 2.584 273 S HA 0.401 4.871 4.470 0.000 0.000 0.270 273 S C 1.644 176.204 174.600 -0.067 0.000 1.346 273 S CA 0.285 58.436 58.200 -0.081 0.000 1.018 273 S CB 1.476 64.602 63.200 -0.124 0.000 0.899 273 S HN 1.454 nan 8.310 nan 0.000 0.542 274 V N 1.890 121.738 119.914 -0.110 0.000 2.287 274 V HA -0.239 3.881 4.120 0.000 0.000 0.248 274 V C 2.931 178.994 176.094 -0.052 0.000 1.053 274 V CA 2.405 64.654 62.300 -0.085 0.000 1.027 274 V CB -1.353 30.441 31.823 -0.048 0.000 0.646 274 V HN 1.026 nan 8.190 nan 0.000 0.447 275 Q N -0.362 119.412 119.800 -0.043 0.000 2.061 275 Q HA -0.253 4.087 4.340 0.000 0.000 0.204 275 Q C 2.288 178.275 176.000 -0.022 0.000 0.984 275 Q CA 1.922 57.710 55.803 -0.025 0.000 0.846 275 Q CB -0.068 28.657 28.738 -0.020 0.000 0.902 275 Q HN 0.601 nan 8.270 nan 0.000 0.421 276 E N -0.317 119.874 120.200 -0.015 0.000 2.107 276 E HA -0.106 4.245 4.350 0.000 0.000 0.191 276 E C 2.143 178.719 176.600 -0.040 0.000 0.982 276 E CA 0.892 57.290 56.400 -0.003 0.000 0.809 276 E CB -0.080 29.639 29.700 0.031 0.000 0.756 276 E HN 0.254 nan 8.360 nan 0.000 0.459 277 V N 1.672 121.561 119.914 -0.042 0.000 2.358 277 V HA -0.246 3.874 4.120 0.000 0.000 0.246 277 V C 2.343 178.395 176.094 -0.071 0.000 1.047 277 V CA 1.654 63.931 62.300 -0.038 0.000 1.035 277 V CB -0.460 31.328 31.823 -0.059 0.000 0.658 277 V HN 0.266 nan 8.190 nan 0.000 0.452 278 Q N -0.469 119.292 119.800 -0.065 0.000 2.224 278 Q HA -0.199 4.141 4.340 0.000 0.000 0.203 278 Q C 2.403 178.343 176.000 -0.101 0.000 0.970 278 Q CA 1.287 57.055 55.803 -0.060 0.000 0.865 278 Q CB -0.197 28.530 28.738 -0.018 0.000 0.922 278 Q HN 0.538 nan 8.270 nan 0.000 0.445 279 R N 0.912 121.346 120.500 -0.109 0.000 2.075 279 R HA -0.106 4.234 4.340 0.000 0.000 0.232 279 R C 2.244 178.346 176.300 -0.330 0.000 1.126 279 R CA 0.870 56.894 56.100 -0.127 0.000 0.963 279 R CB -0.199 30.073 30.300 -0.046 0.000 0.858 279 R HN 0.269 nan 8.270 nan 0.000 0.435 280 L N 0.486 121.398 121.223 -0.518 0.000 2.027 280 L HA -0.154 4.186 4.340 0.000 0.000 0.206 280 L C 2.317 178.779 176.870 -0.680 0.000 1.074 280 L CA 2.181 56.372 54.840 -1.081 0.000 0.745 280 L CB -0.485 41.039 42.059 -0.892 0.000 0.898 280 L HN 0.423 nan 8.230 nan 0.000 0.433 281 T N -2.696 111.638 114.554 -0.366 0.000 2.821 281 T HA -0.266 4.084 4.350 0.000 0.000 0.267 281 T C 1.969 176.567 174.700 -0.170 0.000 1.046 281 T CA 1.335 63.297 62.100 -0.230 0.000 1.139 281 T CB -0.473 68.331 68.868 -0.108 0.000 0.871 281 T HN 0.393 nan 8.240 nan 0.000 0.454 282 R N 1.413 121.820 120.500 -0.155 0.000 2.092 282 R HA 0.121 4.462 4.340 0.000 0.000 0.231 282 R C 2.662 178.920 176.300 -0.070 0.000 1.119 282 R CA 1.276 57.332 56.100 -0.073 0.000 0.970 282 R CB -0.739 29.525 30.300 -0.060 0.000 0.864 282 R HN 0.468 nan 8.270 nan 0.000 0.440 283 A N 0.284 123.007 122.820 -0.160 0.000 1.898 283 A HA -0.177 4.143 4.320 0.000 0.000 0.216 283 A C 2.487 180.005 177.584 -0.111 0.000 1.181 283 A CA 1.374 53.346 52.037 -0.107 0.000 0.620 283 A CB -1.191 17.750 19.000 -0.099 0.000 0.819 283 A HN 0.633 nan 8.150 nan 0.000 0.442 284 C N -1.131 118.052 119.300 -0.194 0.000 2.432 284 C HA -0.142 4.319 4.460 0.000 0.000 0.277 284 C C 2.661 177.536 174.990 -0.190 0.000 1.249 284 C CA 1.680 60.587 59.018 -0.187 0.000 1.725 284 C CB -1.338 26.270 27.740 -0.219 0.000 2.028 284 C HN 0.790 nan 8.230 nan 0.000 0.477 285 H N 0.402 119.349 119.070 -0.205 0.000 2.352 285 H HA -0.163 4.394 4.556 0.000 0.000 0.299 285 H C 2.287 177.526 175.328 -0.147 0.000 1.097 285 H CA 2.552 58.497 56.048 -0.171 0.000 1.311 285 H CB -0.504 29.180 29.762 -0.130 0.000 1.377 285 H HN 0.670 nan 8.280 nan 0.000 0.504 286 Q N -0.485 119.205 119.800 -0.183 0.000 2.079 286 Q HA -0.095 4.245 4.340 0.000 0.000 0.200 286 Q C 2.386 178.279 176.000 -0.179 0.000 0.974 286 Q CA 1.242 56.928 55.803 -0.195 0.000 0.840 286 Q CB -0.234 28.459 28.738 -0.075 0.000 0.898 286 Q HN 0.579 nan 8.270 nan 0.000 0.430 287 A N 0.568 123.301 122.820 -0.145 0.000 1.933 287 A HA -0.168 4.152 4.320 0.000 0.000 0.218 287 A C 2.018 179.486 177.584 -0.193 0.000 1.175 287 A CA 1.499 53.483 52.037 -0.088 0.000 0.628 287 A CB -0.479 18.554 19.000 0.055 0.000 0.814 287 A HN 0.456 nan 8.150 nan 0.000 0.444 288 M N -1.279 118.064 119.600 -0.428 0.000 2.319 288 M HA -0.054 4.426 4.480 0.000 0.000 0.265 288 M C 2.232 178.404 176.300 -0.213 0.000 1.068 288 M CA 1.172 56.234 55.300 -0.396 0.000 1.118 288 M CB -0.404 31.941 32.600 -0.425 0.000 1.395 288 M HN 0.434 nan 8.290 nan 0.000 0.435 289 M N -0.577 118.869 119.600 -0.256 0.000 2.156 289 M HA -0.132 4.348 4.480 0.000 0.000 0.264 289 M C 2.185 178.416 176.300 -0.116 0.000 1.067 289 M CA 1.141 56.318 55.300 -0.206 0.000 1.131 289 M CB -0.429 32.003 32.600 -0.280 0.000 1.368 289 M HN 0.084 nan 8.290 nan 0.000 0.416 290 V N 0.607 120.464 119.914 -0.096 0.000 2.332 290 V HA -0.286 3.834 4.120 0.000 0.000 0.248 290 V C 1.723 177.803 176.094 -0.023 0.000 1.055 290 V CA 2.036 64.308 62.300 -0.047 0.000 1.038 290 V CB -0.752 31.056 31.823 -0.025 0.000 0.651 290 V HN 0.379 nan 8.190 nan 0.000 0.450 291 D N 0.069 120.467 120.400 -0.005 0.000 2.104 291 D HA -0.215 4.425 4.640 0.000 0.000 0.194 291 D C 2.406 178.705 176.300 -0.002 0.000 0.994 291 D CA 1.768 55.782 54.000 0.024 0.000 0.830 291 D CB -0.283 40.573 40.800 0.092 0.000 0.959 291 D HN 0.755 nan 8.370 nan 0.000 0.452 292 Q N 0.059 119.847 119.800 -0.019 0.000 2.167 292 Q HA -0.014 4.326 4.340 0.000 0.000 0.202 292 Q C 2.060 178.046 176.000 -0.022 0.000 0.970 292 Q CA 1.529 57.320 55.803 -0.020 0.000 0.855 292 Q CB -0.244 28.477 28.738 -0.028 0.000 0.911 292 Q HN 0.163 nan 8.270 nan 0.000 0.438 293 A N 1.743 124.545 122.820 -0.029 0.000 2.019 293 A HA -0.122 4.198 4.320 0.000 0.000 0.219 293 A C 1.625 179.197 177.584 -0.020 0.000 1.164 293 A CA 1.301 53.322 52.037 -0.025 0.000 0.644 293 A CB -0.319 18.663 19.000 -0.030 0.000 0.805 293 A HN 0.404 nan 8.150 nan 0.000 0.449 294 N N -0.622 118.068 118.700 -0.017 0.000 2.270 294 N HA 0.152 4.892 4.740 0.000 0.000 0.198 294 N C 0.930 176.430 175.510 -0.017 0.000 1.117 294 N CA 0.839 53.879 53.050 -0.017 0.000 0.845 294 N CB 0.382 38.860 38.487 -0.016 0.000 0.980 294 N HN 0.568 nan 8.380 nan 0.000 0.486 295 G N 1.705 110.495 108.800 -0.015 0.000 2.221 295 G HA2 -0.273 3.687 3.960 0.000 0.000 0.265 295 G HA3 -0.273 3.687 3.960 0.000 0.000 0.265 295 G C -0.089 174.801 174.900 -0.017 0.000 1.041 295 G CA 0.308 45.399 45.100 -0.015 0.000 0.807 295 G HN 0.436 nan 8.290 nan 0.000 0.502 296 I N -1.057 119.505 120.570 -0.013 0.000 2.730 296 I HA 0.741 4.911 4.170 0.000 0.000 0.298 296 I C -1.105 175.007 176.117 -0.008 0.000 1.089 296 I CA -1.367 59.922 61.300 -0.017 0.000 1.041 296 I CB 2.091 40.080 38.000 -0.019 0.000 1.235 296 I HN 0.048 nan 8.210 nan 0.000 0.423 297 E N 5.801 125.983 120.200 -0.031 0.000 2.216 297 E HA 0.607 4.957 4.350 0.000 0.000 0.260 297 E C -0.820 175.713 176.600 -0.112 0.000 0.880 297 E CA -0.572 55.803 56.400 -0.041 0.000 0.765 297 E CB 1.808 31.479 29.700 -0.048 0.000 1.174 297 E HN 0.696 nan 8.360 nan 0.000 0.417 298 A N 3.835 126.612 122.820 -0.072 0.000 2.561 298 A HA 0.016 4.336 4.320 0.000 0.000 0.234 298 A C 1.527 178.931 177.584 -0.301 0.000 1.055 298 A CA 0.510 52.465 52.037 -0.136 0.000 0.756 298 A CB 0.383 19.312 19.000 -0.118 0.000 0.986 298 A HN 0.880 nan 8.150 nan 0.000 0.505 299 V N 2.249 122.011 119.914 -0.252 0.000 2.317 299 V HA -0.230 3.890 4.120 0.000 0.000 0.251 299 V C 1.131 176.809 176.094 -0.694 0.000 1.065 299 V CA 2.348 64.388 62.300 -0.434 0.000 1.049 299 V CB -0.373 31.273 31.823 -0.295 0.000 0.651 299 V HN 0.875 nan 8.190 nan 0.000 0.450 300 W N -0.947 120.310 121.300 -0.072 0.000 2.570 300 W HA 0.446 5.106 4.660 0.000 0.000 0.410 300 W C 1.147 177.788 176.519 0.204 0.000 0.889 300 W CA -0.057 57.353 57.345 0.109 0.000 2.386 300 W CB -0.091 29.486 29.460 0.195 0.000 1.228 300 W HN 0.549 nan 8.180 nan 0.000 0.692 301 H N -1.158 118.035 119.070 0.205 0.000 1.452 301 H HA -0.362 4.194 4.556 0.000 0.000 0.090 301 H C 1.492 176.982 175.328 0.271 0.000 0.988 301 H CA 1.672 57.839 56.048 0.199 0.000 1.901 301 H CB -1.088 28.755 29.762 0.134 0.000 2.257 301 H HN 0.050 nan 8.280 nan 0.000 0.961 302 D N 0.581 121.189 120.400 0.346 0.000 2.133 302 D HA -0.176 4.464 4.640 0.000 0.000 0.195 302 D C 2.045 178.447 176.300 0.170 0.000 0.997 302 D CA 1.695 55.812 54.000 0.194 0.000 0.840 302 D CB -0.428 40.416 40.800 0.073 0.000 0.947 302 D HN 0.616 nan 8.370 nan 0.000 0.452 303 E N 0.689 121.011 120.200 0.204 0.000 2.110 303 E HA -0.139 4.211 4.350 0.000 0.000 0.193 303 E C 1.981 178.648 176.600 0.111 0.000 0.988 303 E CA 1.028 57.510 56.400 0.138 0.000 0.804 303 E CB 0.186 30.006 29.700 0.199 0.000 0.745 303 E HN 0.003 nan 8.360 nan 0.000 0.458 304 S N -0.380 115.432 115.700 0.187 0.000 2.368 304 S HA -0.148 4.323 4.470 0.000 0.000 0.224 304 S C 1.592 176.154 174.600 -0.063 0.000 1.029 304 S CA 1.369 59.621 58.200 0.088 0.000 0.988 304 S CB -0.361 62.858 63.200 0.032 0.000 0.838 304 S HN 0.463 nan 8.310 nan 0.000 0.462 305 H N 0.816 119.901 119.070 0.025 0.000 2.428 305 H HA 0.145 4.701 4.556 0.000 0.000 0.296 305 H C 2.052 177.351 175.328 -0.049 0.000 1.062 305 H CA 1.033 57.073 56.048 -0.014 0.000 1.350 305 H CB -0.194 29.552 29.762 -0.028 0.000 1.403 305 H HN 0.217 nan 8.280 nan 0.000 0.533 306 L N 0.262 121.490 121.223 0.008 0.000 2.083 306 L HA -0.172 4.168 4.340 0.000 0.000 0.209 306 L C 1.845 178.678 176.870 -0.063 0.000 1.083 306 L CA 1.321 56.087 54.840 -0.124 0.000 0.752 306 L CB -0.148 41.761 42.059 -0.250 0.000 0.899 306 L HN 0.299 nan 8.230 nan 0.000 0.433 307 N N 0.073 118.747 118.700 -0.043 0.000 2.188 307 N HA -0.214 4.526 4.740 0.000 0.000 0.184 307 N C 1.796 177.253 175.510 -0.089 0.000 1.018 307 N CA 1.162 54.202 53.050 -0.016 0.000 0.858 307 N CB 0.006 38.471 38.487 -0.037 0.000 0.989 307 N HN 0.238 nan 8.380 nan 0.000 0.426 308 K N 0.772 121.110 120.400 -0.103 0.000 2.057 308 K HA -0.131 4.189 4.320 0.000 0.000 0.206 308 K C 1.973 178.563 176.600 -0.017 0.000 1.050 308 K CA 1.023 57.243 56.287 -0.112 0.000 0.935 308 K CB -0.734 31.720 32.500 -0.076 0.000 0.715 308 K HN 0.155 nan 8.250 nan 0.000 0.439 309 Y N 0.697 120.956 120.300 -0.067 0.000 2.145 309 Y HA -0.109 4.441 4.550 0.000 0.000 0.286 309 Y C 1.597 177.503 175.900 0.010 0.000 1.145 309 Y CA 1.863 59.955 58.100 -0.014 0.000 1.148 309 Y CB -0.075 38.294 38.460 -0.151 0.000 0.981 309 Y HN 0.005 nan 8.280 nan 0.000 0.507 310 L N -0.494 120.726 121.223 -0.005 0.000 2.275 310 L HA -0.153 4.188 4.340 0.000 0.000 0.215 310 L C 2.211 179.005 176.870 -0.127 0.000 1.119 310 L CA 0.543 55.298 54.840 -0.142 0.000 0.790 310 L CB -0.488 41.336 42.059 -0.392 0.000 0.919 310 L HN 0.335 nan 8.230 nan 0.000 0.443 311 L N -0.257 120.911 121.223 -0.093 0.000 2.072 311 L HA -0.094 4.246 4.340 0.000 0.000 0.205 311 L C 2.564 179.280 176.870 -0.256 0.000 1.079 311 L CA 1.657 56.416 54.840 -0.135 0.000 0.752 311 L CB -0.401 41.559 42.059 -0.165 0.000 0.906 311 L HN 0.065 nan 8.230 nan 0.000 0.436 312 R N -0.818 119.509 120.500 -0.288 0.000 2.240 312 R HA 0.125 4.465 4.340 0.000 0.000 0.203 312 R C -0.111 175.734 176.300 -0.758 0.000 1.011 312 R CA 0.340 56.163 56.100 -0.463 0.000 1.007 312 R CB -0.660 29.374 30.300 -0.444 0.000 0.911 312 R HN 0.514 nan 8.270 nan 0.000 0.468 313 H N 0.460 119.224 119.070 -0.510 0.000 2.854 313 H HA 0.243 4.799 4.556 0.000 0.000 0.275 313 H C -0.547 174.527 175.328 -0.423 0.000 1.198 313 H CA -0.733 55.011 56.048 -0.507 0.000 1.489 313 H CB 0.791 30.080 29.762 -0.788 0.000 1.519 313 H HN -0.353 nan 8.280 nan 0.000 0.503 314 K N 3.702 123.855 120.400 -0.412 0.000 2.484 314 K HA 0.065 4.385 4.320 0.000 0.000 0.280 314 K C -2.302 174.179 176.600 -0.198 0.000 1.013 314 K CA -1.335 54.594 56.287 -0.596 0.000 1.029 314 K CB 0.174 31.870 32.500 -1.339 0.000 0.902 314 K HN 0.460 nan 8.250 nan 0.000 0.481 315 P HA 0.030 nan 4.420 nan 0.000 0.271 315 P C 0.476 177.999 177.300 0.372 0.000 1.218 315 P CA -0.131 63.074 63.100 0.175 0.000 0.780 315 P CB 0.468 32.252 31.700 0.140 0.000 0.901 316 T N -1.003 113.710 114.554 0.266 0.000 3.113 316 T HA 0.115 4.465 4.350 0.000 0.000 0.256 316 T C 0.579 175.410 174.700 0.219 0.000 1.131 316 T CA 0.612 62.870 62.100 0.264 0.000 1.074 316 T CB -0.025 68.959 68.868 0.194 0.000 0.944 316 T HN 0.383 nan 8.240 nan 0.000 0.516 317 K N 0.160 120.686 120.400 0.209 0.000 2.546 317 K HA 0.615 4.935 4.320 0.000 0.000 0.264 317 K C -1.997 174.668 176.600 0.109 0.000 0.937 317 K CA -0.786 55.559 56.287 0.097 0.000 0.833 317 K CB 3.181 35.675 32.500 -0.010 0.000 1.378 317 K HN -0.101 nan 8.250 nan 0.000 0.432 318 V N 3.518 123.430 119.914 -0.005 0.000 2.531 318 V HA 0.420 4.540 4.120 0.000 0.000 0.301 318 V C -0.487 175.456 176.094 -0.251 0.000 1.034 318 V CA -0.934 61.347 62.300 -0.032 0.000 0.865 318 V CB 1.638 33.427 31.823 -0.056 0.000 0.995 318 V HN 0.563 nan 8.190 nan 0.000 0.424 319 L N 3.905 124.930 121.223 -0.330 0.000 2.312 319 L HA 0.508 4.849 4.340 0.000 0.000 0.281 319 L C 0.940 177.535 176.870 -0.459 0.000 1.070 319 L CA -0.155 54.344 54.840 -0.568 0.000 0.805 319 L CB 1.701 43.238 42.059 -0.870 0.000 1.174 319 L HN 0.836 nan 8.230 nan 0.000 0.434 320 S N 2.220 117.570 115.700 -0.584 0.000 2.608 320 S HA 0.225 4.696 4.470 0.000 0.000 0.261 320 S C -1.929 172.420 174.600 -0.418 0.000 1.314 320 S CA -1.039 56.615 58.200 -0.909 0.000 0.992 320 S CB 0.699 62.688 63.200 -2.019 0.000 0.935 320 S HN 0.445 nan 8.310 nan 0.000 0.564 321 P HA -0.013 nan 4.420 nan 0.000 0.231 321 P C 0.739 178.032 177.300 -0.010 0.000 1.158 321 P CA 0.848 63.922 63.100 -0.045 0.000 0.763 321 P CB -0.115 31.605 31.700 0.033 0.000 0.805 322 E N -1.564 118.507 120.200 -0.216 0.000 2.209 322 E HA -0.199 4.151 4.350 0.000 0.000 0.196 322 E C 0.985 177.440 176.600 -0.242 0.000 0.993 322 E CA 1.049 57.276 56.400 -0.289 0.000 0.819 322 E CB -0.512 28.980 29.700 -0.347 0.000 0.745 322 E HN 0.450 nan 8.360 nan 0.000 0.477 323 Y N -0.252 120.024 120.300 -0.039 0.000 2.546 323 Y HA 0.199 4.749 4.550 0.000 0.000 0.287 323 Y C 0.679 176.809 175.900 0.384 0.000 1.158 323 Y CA 0.391 58.561 58.100 0.116 0.000 1.307 323 Y CB 0.563 38.942 38.460 -0.135 0.000 1.036 323 Y HN -0.061 nan 8.280 nan 0.000 0.532 324 L N 0.364 121.807 121.223 0.367 0.000 2.727 324 L HA 0.196 4.537 4.340 0.000 0.000 0.255 324 L C -1.554 175.455 176.870 0.231 0.000 0.983 324 L CA -0.292 54.743 54.840 0.325 0.000 0.945 324 L CB 0.704 42.984 42.059 0.368 0.000 1.242 324 L HN 0.141 nan 8.230 nan 0.000 0.449 325 W N 4.050 125.294 121.300 -0.093 0.000 2.850 325 W HA 0.486 5.146 4.660 0.000 0.000 0.349 325 W C -1.407 175.030 176.519 -0.137 0.000 1.133 325 W CA -0.381 56.893 57.345 -0.119 0.000 1.117 325 W CB 2.201 31.554 29.460 -0.178 0.000 1.442 325 W HN 0.369 nan 8.180 nan 0.000 0.575 326 D N 2.495 122.487 120.400 -0.680 0.000 2.330 326 D HA 0.053 4.693 4.640 0.000 0.000 0.249 326 D C 0.536 176.605 176.300 -0.385 0.000 1.306 326 D CA -0.131 53.626 54.000 -0.406 0.000 0.956 326 D CB 1.467 42.043 40.800 -0.373 0.000 1.261 326 D HN 0.515 nan 8.370 nan 0.000 0.544 327 Q N 2.248 122.047 119.800 -0.001 0.000 2.224 327 Q HA -0.179 4.161 4.340 0.000 0.000 0.203 327 Q C 1.594 177.647 176.000 0.087 0.000 0.970 327 Q CA 1.290 57.202 55.803 0.182 0.000 0.865 327 Q CB 0.354 29.211 28.738 0.198 0.000 0.922 327 Q HN 0.591 nan 8.270 nan 0.000 0.445 328 Q N -0.006 119.802 119.800 0.013 0.000 2.050 328 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 328 Q C 1.825 177.820 176.000 -0.009 0.000 0.980 328 Q CA 1.373 57.183 55.803 0.013 0.000 0.840 328 Q CB 0.030 28.765 28.738 -0.005 0.000 0.898 328 Q HN 0.478 nan 8.270 nan 0.000 0.424 329 L N -0.307 120.872 121.223 -0.072 0.000 2.375 329 L HA 0.036 4.376 4.340 0.000 0.000 0.215 329 L C 1.546 178.358 176.870 -0.096 0.000 1.108 329 L CA 0.272 55.058 54.840 -0.090 0.000 0.830 329 L CB 0.270 42.249 42.059 -0.133 0.000 0.959 329 L HN 0.238 nan 8.230 nan 0.000 0.457 330 L N -1.581 119.572 121.223 -0.117 0.000 2.966 330 L HA 0.409 4.749 4.340 0.000 0.000 0.262 330 L C 1.202 178.252 176.870 0.301 0.000 1.165 330 L CA 0.130 54.958 54.840 -0.020 0.000 0.978 330 L CB 0.443 42.240 42.059 -0.436 0.000 1.337 330 L HN 0.271 nan 8.230 nan 0.000 0.563 331 G N 0.757 109.738 108.800 0.301 0.000 2.552 331 G HA2 -0.333 3.627 3.960 0.000 0.000 0.265 331 G HA3 -0.333 3.627 3.960 0.000 0.000 0.265 331 G C -1.054 174.187 174.900 0.569 0.000 1.234 331 G CA 0.140 45.468 45.100 0.379 0.000 0.944 331 G HN 0.188 nan 8.290 nan 0.000 0.568 332 W N 2.501 123.935 121.300 0.223 0.000 2.387 332 W HA 0.573 5.233 4.660 0.000 0.000 0.285 332 W C -2.275 174.262 176.519 0.029 0.000 1.011 332 W CA -2.242 55.147 57.345 0.074 0.000 1.576 332 W CB -0.139 29.334 29.460 0.021 0.000 1.540 332 W HN 0.541 nan 8.180 nan 0.000 0.383 333 P HA 0.193 nan 4.420 nan 0.000 0.269 333 P C 0.827 178.246 177.300 0.199 0.000 1.215 333 P CA 0.351 63.600 63.100 0.247 0.000 0.780 333 P CB 0.954 32.808 31.700 0.258 0.000 0.898 334 A N 1.763 124.651 122.820 0.114 0.000 2.019 334 A HA -0.136 4.184 4.320 0.000 0.000 0.219 334 A C 2.002 179.610 177.584 0.041 0.000 1.164 334 A CA 1.546 53.614 52.037 0.052 0.000 0.644 334 A CB -1.249 17.762 19.000 0.018 0.000 0.805 334 A HN 0.461 nan 8.150 nan 0.000 0.449 335 V N -0.277 119.663 119.914 0.044 0.000 3.078 335 V HA 0.069 4.189 4.120 0.000 0.000 0.265 335 V C 0.556 176.655 176.094 0.009 0.000 1.122 335 V CA 0.849 63.139 62.300 -0.017 0.000 1.141 335 V CB -0.413 31.412 31.823 0.003 0.000 0.735 335 V HN 0.441 nan 8.190 nan 0.000 0.498 336 L N 0.907 122.146 121.223 0.028 0.000 2.272 336 L HA 0.433 4.773 4.340 0.000 0.000 0.284 336 L C 1.302 178.281 176.870 0.182 0.000 1.045 336 L CA -0.204 54.626 54.840 -0.017 0.000 0.842 336 L CB 1.053 42.859 42.059 -0.422 0.000 1.224 336 L HN 0.117 nan 8.230 nan 0.000 0.430 337 R N 1.546 122.131 120.500 0.142 0.000 2.193 337 R HA 0.109 4.449 4.340 0.000 0.000 0.213 337 R C -0.091 176.346 176.300 0.228 0.000 1.055 337 R CA 0.710 56.911 56.100 0.168 0.000 0.995 337 R CB 0.275 30.620 30.300 0.076 0.000 0.893 337 R HN 0.494 nan 8.270 nan 0.000 0.459 338 K N 0.529 120.987 120.400 0.098 0.000 2.527 338 K HA 0.388 4.709 4.320 0.000 0.000 0.260 338 K C -1.277 175.144 176.600 -0.298 0.000 0.937 338 K CA -0.580 55.709 56.287 0.004 0.000 0.826 338 K CB 2.544 35.036 32.500 -0.013 0.000 1.359 338 K HN -0.122 nan 8.250 nan 0.000 0.434 339 L N 3.830 124.785 121.223 -0.446 0.000 2.324 339 L HA 0.427 4.767 4.340 0.000 0.000 0.274 339 L C 0.876 177.571 176.870 -0.292 0.000 1.012 339 L CA -0.438 54.074 54.840 -0.547 0.000 0.859 339 L CB 1.006 42.553 42.059 -0.853 0.000 1.224 339 L HN 0.546 nan 8.230 nan 0.000 0.429 340 R N 2.087 122.450 120.500 -0.228 0.000 2.128 340 R HA 0.166 4.506 4.340 0.000 0.000 0.211 340 R C -0.286 176.045 176.300 0.052 0.000 1.067 340 R CA 0.749 56.772 56.100 -0.129 0.000 1.010 340 R CB 0.417 30.562 30.300 -0.258 0.000 0.922 340 R HN 0.267 nan 8.270 nan 0.000 0.457 341 F N 0.775 120.633 119.950 -0.154 0.000 2.585 341 F HA 0.420 4.948 4.527 0.000 0.000 0.319 341 F C -0.849 174.876 175.800 -0.125 0.000 1.165 341 F CA -0.861 57.006 58.000 -0.222 0.000 0.949 341 F CB 2.209 41.080 39.000 -0.215 0.000 1.218 341 F HN -0.273 nan 8.300 nan 0.000 0.453 342 T N 3.731 118.017 114.554 -0.446 0.000 2.864 342 T HA 0.836 5.187 4.350 0.000 0.000 0.299 342 T C -1.056 173.385 174.700 -0.431 0.000 1.166 342 T CA -0.307 61.583 62.100 -0.349 0.000 1.007 342 T CB 1.357 70.143 68.868 -0.137 0.000 1.219 342 T HN 0.914 nan 8.240 nan 0.000 0.506 343 A N 1.553 124.194 122.820 -0.299 0.000 2.371 343 A HA 0.585 4.905 4.320 0.000 0.000 0.257 343 A C 0.410 177.908 177.584 -0.143 0.000 1.089 343 A CA -0.321 51.567 52.037 -0.248 0.000 0.794 343 A CB -0.101 18.781 19.000 -0.196 0.000 1.029 343 A HN 1.361 nan 8.150 nan 0.000 0.488 344 V N 1.850 121.707 119.914 -0.094 0.000 2.385 344 V HA 0.514 4.634 4.120 0.000 0.000 0.269 344 V C -1.397 174.723 176.094 0.043 0.000 1.043 344 V CA -1.514 60.797 62.300 0.018 0.000 0.906 344 V CB -0.030 31.879 31.823 0.144 0.000 0.995 344 V HN 0.906 nan 8.190 nan 0.000 0.467 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.122 63.100 0.036 0.000 0.800 345 P CB 0.000 31.718 31.700 0.030 0.000 0.726