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 3aga_1_A DATA FIRST_RESID 49 DATA SEQUENCE RRKFMEFPYV SPTRKQLMVD LMSTVENRLQ SQLLPCNLPP DVRNFNNPNG DATA SEQUENCE SAEASLHIRS GDKSSPIDFV IGSWIHCKIP TGVSLNITSI SGFLNSSTKA DATA SEQUENCE PNFVVELIQS SSKSLVLILD LPHRKDLVLN PDYLKEYYQD TALDSHRQSL DATA SEQUENCE LKLPEVNPYV SPSLFVRSAF SPTASMLKID AEEEDKLEEI LRDHVSPAAK DATA SEQUENCE EVLEVWLERC VKEEEEKIVV GEEERMELER RDKSFRRKSI EDDLDLQFPR DATA SEQUENCE MFGEEVSSRV VHAIKEAFGV L 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 49 R HA 0.000 nan 4.340 nan 0.000 0.208 49 R C 0.000 176.343 176.300 0.071 0.000 0.893 49 R CA 0.000 56.141 56.100 0.068 0.000 0.921 49 R CB 0.000 30.327 30.300 0.045 0.000 0.687 50 R N 1.288 121.861 120.500 0.122 0.000 2.349 50 R HA 0.715 4.935 4.340 -0.200 0.000 0.299 50 R C 0.256 176.664 176.300 0.178 0.000 1.027 50 R CA 0.102 56.283 56.100 0.135 0.000 0.958 50 R CB 0.558 30.961 30.300 0.170 0.000 1.047 50 R HN 0.709 nan 8.270 nan 0.000 0.468 51 K N 1.864 122.324 120.400 0.099 0.000 2.126 51 K HA 0.182 4.382 4.320 -0.200 0.000 0.257 51 K C 0.588 177.267 176.600 0.132 0.000 1.007 51 K CA -0.371 55.969 56.287 0.088 0.000 0.928 51 K CB 0.517 33.029 32.500 0.020 0.000 1.013 51 K HN 0.451 nan 8.250 nan 0.000 0.473 52 F N 2.972 122.901 119.950 -0.034 0.000 2.043 52 F HA -0.202 4.203 4.527 -0.204 0.000 0.297 52 F C 1.625 177.137 175.800 -0.481 0.000 1.121 52 F CA 1.733 59.683 58.000 -0.085 0.000 1.199 52 F CB -0.065 38.851 39.000 -0.139 0.000 0.968 52 F HN 0.505 nan 8.300 nan 0.000 0.478 53 M N 0.512 119.746 119.600 -0.610 0.000 2.776 53 M HA -0.076 4.285 4.480 -0.200 0.000 0.233 53 M C 1.397 177.307 176.300 -0.650 0.000 1.078 53 M CA 0.918 55.759 55.300 -0.764 0.000 1.058 53 M CB -1.289 31.190 32.600 -0.201 0.000 1.611 53 M HN 0.400 nan 8.290 nan 0.000 0.541 54 E N -0.378 119.447 120.200 -0.626 0.000 2.216 54 E HA 0.002 4.233 4.350 -0.200 0.000 0.192 54 E C -0.310 176.050 176.600 -0.400 0.000 0.973 54 E CA -0.137 56.041 56.400 -0.370 0.000 0.851 54 E CB 0.253 29.821 29.700 -0.221 0.000 0.804 54 E HN 0.309 nan 8.360 nan 0.000 0.477 55 F N 0.955 120.639 119.950 -0.444 0.000 2.594 55 F HA -0.205 4.205 4.527 -0.195 0.000 0.208 55 F C -1.390 174.049 175.800 -0.602 0.000 1.032 55 F CA 0.272 57.862 58.000 -0.684 0.000 0.877 55 F CB -1.171 37.579 39.000 -0.417 0.000 0.814 55 F HN 0.211 nan 8.300 nan 0.000 0.844 56 P HA -0.238 nan 4.420 nan 0.000 0.213 56 P C 1.424 178.345 177.300 -0.632 0.000 1.170 56 P CA 2.024 64.737 63.100 -0.645 0.000 0.898 56 P CB -0.055 31.155 31.700 -0.817 0.000 0.787 57 Y N -0.052 119.960 120.300 -0.480 0.000 2.519 57 Y HA 0.019 4.449 4.550 -0.201 0.000 0.287 57 Y C 1.897 177.667 175.900 -0.216 0.000 1.128 57 Y CA -0.129 57.739 58.100 -0.387 0.000 1.282 57 Y CB -0.829 37.241 38.460 -0.651 0.000 1.027 57 Y HN -0.132 nan 8.280 nan 0.000 0.551 58 V N -1.478 118.397 119.914 -0.065 0.000 3.610 58 V HA 0.446 4.447 4.120 -0.200 0.000 0.285 58 V C 0.612 176.667 176.094 -0.065 0.000 1.012 58 V CA -0.870 61.407 62.300 -0.039 0.000 0.975 58 V CB 0.866 32.659 31.823 -0.050 0.000 1.247 58 V HN 0.125 nan 8.190 nan 0.000 0.424 59 S N -0.490 115.179 115.700 -0.053 0.000 2.652 59 S HA 0.489 4.839 4.470 -0.200 0.000 0.270 59 S C -1.715 172.848 174.600 -0.063 0.000 1.243 59 S CA -0.837 57.331 58.200 -0.053 0.000 0.999 59 S CB 0.846 64.024 63.200 -0.037 0.000 0.973 59 S HN 0.662 nan 8.310 nan 0.000 0.544 60 P HA -0.079 nan 4.420 nan 0.000 0.215 60 P C 1.429 178.698 177.300 -0.051 0.000 1.157 60 P CA 1.635 64.704 63.100 -0.051 0.000 0.874 60 P CB -0.325 31.350 31.700 -0.042 0.000 0.790 61 T N -0.899 113.627 114.554 -0.047 0.000 2.746 61 T HA -0.167 4.063 4.350 -0.200 0.000 0.267 61 T C 1.892 176.553 174.700 -0.065 0.000 1.039 61 T CA 1.311 63.384 62.100 -0.046 0.000 1.142 61 T CB -0.465 68.383 68.868 -0.035 0.000 0.866 61 T HN 0.132 nan 8.240 nan 0.000 0.444 62 R N 1.027 121.482 120.500 -0.076 0.000 2.062 62 R HA -0.059 4.162 4.340 -0.200 0.000 0.231 62 R C 2.532 178.725 176.300 -0.179 0.000 1.136 62 R CA 1.227 57.262 56.100 -0.109 0.000 0.948 62 R CB -0.150 30.092 30.300 -0.095 0.000 0.845 62 R HN 0.042 nan 8.270 nan 0.000 0.430 63 K N 0.498 120.798 120.400 -0.167 0.000 2.113 63 K HA -0.225 3.975 4.320 -0.200 0.000 0.208 63 K C 1.950 178.460 176.600 -0.150 0.000 1.047 63 K CA 1.777 57.948 56.287 -0.193 0.000 0.928 63 K CB -0.055 32.405 32.500 -0.066 0.000 0.716 63 K HN 0.159 nan 8.250 nan 0.000 0.446 64 Q N 0.603 120.349 119.800 -0.090 0.000 2.123 64 Q HA -0.056 4.164 4.340 -0.200 0.000 0.199 64 Q C 1.940 177.902 176.000 -0.064 0.000 0.966 64 Q CA 0.874 56.646 55.803 -0.052 0.000 0.845 64 Q CB -0.399 28.319 28.738 -0.035 0.000 0.907 64 Q HN 0.273 nan 8.270 nan 0.000 0.439 65 L N -0.511 120.659 121.223 -0.088 0.000 2.046 65 L HA -0.112 4.108 4.340 -0.200 0.000 0.208 65 L C 1.746 178.559 176.870 -0.094 0.000 1.077 65 L CA 1.799 56.596 54.840 -0.073 0.000 0.747 65 L CB -0.582 41.435 42.059 -0.070 0.000 0.896 65 L HN 0.237 nan 8.230 nan 0.000 0.432 66 M N -1.377 118.090 119.600 -0.221 0.000 2.229 66 M HA -0.088 4.272 4.480 -0.200 0.000 0.264 66 M C 2.202 178.425 176.300 -0.129 0.000 1.063 66 M CA 1.123 56.236 55.300 -0.312 0.000 1.114 66 M CB -1.127 30.941 32.600 -0.887 0.000 1.387 66 M HN 0.168 nan 8.290 nan 0.000 0.420 67 V N 0.199 120.085 119.914 -0.047 0.000 2.346 67 V HA -0.203 3.797 4.120 -0.200 0.000 0.244 67 V C 1.910 178.064 176.094 0.100 0.000 1.037 67 V CA 1.516 63.898 62.300 0.137 0.000 1.029 67 V CB -0.685 31.223 31.823 0.142 0.000 0.663 67 V HN 0.270 nan 8.190 nan 0.000 0.454 68 D N 0.314 120.743 120.400 0.048 0.000 2.106 68 D HA -0.176 4.345 4.640 -0.200 0.000 0.191 68 D C 2.033 178.370 176.300 0.062 0.000 0.997 68 D CA 1.210 55.237 54.000 0.045 0.000 0.834 68 D CB -0.405 40.407 40.800 0.020 0.000 0.956 68 D HN 0.173 nan 8.370 nan 0.000 0.448 69 L N 0.296 121.557 121.223 0.063 0.000 1.971 69 L HA -0.176 4.044 4.340 -0.200 0.000 0.215 69 L C 2.364 179.311 176.870 0.128 0.000 1.072 69 L CA 1.525 56.418 54.840 0.087 0.000 0.758 69 L CB -0.958 41.162 42.059 0.101 0.000 0.889 69 L HN 0.083 nan 8.230 nan 0.000 0.433 70 M N -1.407 118.308 119.600 0.192 0.000 2.213 70 M HA -0.137 4.223 4.480 -0.200 0.000 0.263 70 M C 2.268 178.691 176.300 0.206 0.000 1.062 70 M CA 1.590 57.048 55.300 0.264 0.000 1.105 70 M CB -0.427 32.434 32.600 0.435 0.000 1.385 70 M HN 0.176 nan 8.290 nan 0.000 0.417 71 S N -0.566 115.230 115.700 0.160 0.000 2.371 71 S HA -0.098 4.253 4.470 -0.200 0.000 0.224 71 S C 1.820 176.475 174.600 0.091 0.000 1.029 71 S CA 1.692 59.965 58.200 0.122 0.000 0.978 71 S CB -0.661 62.597 63.200 0.097 0.000 0.833 71 S HN 0.586 nan 8.310 nan 0.000 0.466 72 T N 2.427 117.025 114.554 0.073 0.000 2.720 72 T HA -0.082 4.148 4.350 -0.200 0.000 0.268 72 T C 1.939 176.668 174.700 0.048 0.000 1.037 72 T CA 1.301 63.428 62.100 0.046 0.000 1.144 72 T CB -0.449 68.435 68.868 0.026 0.000 0.864 72 T HN 0.190 nan 8.240 nan 0.000 0.444 73 V N 1.320 121.274 119.914 0.067 0.000 2.261 73 V HA -0.165 3.835 4.120 -0.200 0.000 0.246 73 V C 2.479 178.629 176.094 0.094 0.000 1.047 73 V CA 1.703 64.051 62.300 0.080 0.000 1.015 73 V CB -0.593 31.297 31.823 0.111 0.000 0.642 73 V HN 0.509 nan 8.190 nan 0.000 0.446 74 E N 0.175 120.446 120.200 0.119 0.000 2.110 74 E HA -0.207 4.023 4.350 -0.200 0.000 0.193 74 E C 2.092 178.741 176.600 0.081 0.000 0.988 74 E CA 1.535 58.006 56.400 0.118 0.000 0.804 74 E CB -0.219 29.574 29.700 0.155 0.000 0.745 74 E HN 0.699 nan 8.360 nan 0.000 0.458 75 N N 0.173 118.914 118.700 0.068 0.000 2.171 75 N HA -0.113 4.508 4.740 -0.200 0.000 0.184 75 N C 1.881 177.410 175.510 0.031 0.000 1.021 75 N CA 0.384 53.463 53.050 0.047 0.000 0.854 75 N CB 0.026 38.538 38.487 0.042 0.000 0.994 75 N HN -0.118 nan 8.380 nan 0.000 0.426 76 R N 0.988 121.504 120.500 0.027 0.000 2.316 76 R HA 0.144 4.364 4.340 -0.200 0.000 0.202 76 R C 0.576 176.875 176.300 -0.001 0.000 1.029 76 R CA 0.622 56.726 56.100 0.007 0.000 1.018 76 R CB 0.140 30.439 30.300 -0.002 0.000 0.888 76 R HN 0.225 nan 8.270 nan 0.000 0.471 77 L N -0.778 120.455 121.223 0.017 0.000 3.289 77 L HA 0.265 4.485 4.340 -0.200 0.000 0.291 77 L C 1.843 178.726 176.870 0.021 0.000 1.279 77 L CA 0.250 55.096 54.840 0.009 0.000 1.025 77 L CB 0.395 42.467 42.059 0.022 0.000 1.413 77 L HN 0.159 nan 8.230 nan 0.000 0.593 78 Q N 0.898 120.712 119.800 0.024 0.000 2.045 78 Q HA -0.276 3.944 4.340 -0.200 0.000 0.206 78 Q C 2.307 178.319 176.000 0.019 0.000 0.991 78 Q CA 2.525 58.345 55.803 0.028 0.000 0.851 78 Q CB -1.164 27.590 28.738 0.026 0.000 0.911 78 Q HN 0.684 nan 8.270 nan 0.000 0.418 79 S N 0.417 116.122 115.700 0.008 0.000 2.462 79 S HA -0.212 4.138 4.470 -0.200 0.000 0.243 79 S C 1.481 176.082 174.600 0.001 0.000 1.003 79 S CA 1.651 59.852 58.200 0.002 0.000 0.970 79 S CB -0.215 62.981 63.200 -0.007 0.000 0.762 79 S HN 0.927 nan 8.310 nan 0.000 0.510 80 Q N -1.022 118.780 119.800 0.004 0.000 2.064 80 Q HA 0.469 4.689 4.340 -0.200 0.000 0.213 80 Q C -0.878 175.134 176.000 0.019 0.000 0.779 80 Q CA -0.580 55.226 55.803 0.005 0.000 1.032 80 Q CB 0.093 28.825 28.738 -0.010 0.000 1.203 80 Q HN 0.319 nan 8.270 nan 0.000 0.457 81 L N 1.861 123.101 121.223 0.028 0.000 2.295 81 L HA 0.429 4.649 4.340 -0.200 0.000 0.285 81 L C -0.624 176.267 176.870 0.034 0.000 1.035 81 L CA -0.826 54.038 54.840 0.040 0.000 0.806 81 L CB 1.476 43.568 42.059 0.054 0.000 1.214 81 L HN 0.161 nan 8.230 nan 0.000 0.426 82 L N 6.571 127.812 121.223 0.031 0.000 2.399 82 L HA 0.538 4.758 4.340 -0.200 0.000 0.266 82 L C -1.927 174.954 176.870 0.018 0.000 1.114 82 L CA -1.677 53.176 54.840 0.022 0.000 0.804 82 L CB 0.527 42.596 42.059 0.017 0.000 1.146 82 L HN 0.465 nan 8.230 nan 0.000 0.451 83 P HA -0.012 nan 4.420 nan 0.000 0.271 83 P C -0.466 176.832 177.300 -0.003 0.000 1.218 83 P CA -0.553 62.560 63.100 0.022 0.000 0.780 83 P CB 0.591 32.311 31.700 0.033 0.000 0.901 84 C N 4.184 123.475 119.300 -0.015 0.000 2.592 84 C HA 0.031 4.371 4.460 -0.200 0.000 0.408 84 C C 1.292 176.274 174.990 -0.013 0.000 1.436 84 C CA 0.060 59.044 59.018 -0.056 0.000 1.595 84 C CB -2.327 25.375 27.740 -0.063 0.000 2.487 84 C HN 0.628 nan 8.230 nan 0.000 0.610 85 N N 4.632 123.316 118.700 -0.026 0.000 2.401 85 N HA 0.239 4.859 4.740 -0.200 0.000 0.264 85 N C -0.784 174.719 175.510 -0.013 0.000 1.238 85 N CA -0.249 52.795 53.050 -0.011 0.000 0.889 85 N CB -0.218 38.261 38.487 -0.014 0.000 1.196 85 N HN 0.664 nan 8.380 nan 0.000 0.511 86 L N 1.101 122.317 121.223 -0.012 0.000 2.331 86 L HA 0.432 4.653 4.340 -0.200 0.000 0.278 86 L C -1.803 175.074 176.870 0.012 0.000 1.106 86 L CA -1.936 52.900 54.840 -0.006 0.000 0.824 86 L CB 0.653 42.709 42.059 -0.004 0.000 1.142 86 L HN 0.075 nan 8.230 nan 0.000 0.443 87 P HA 0.113 nan 4.420 nan 0.000 0.272 87 P C -2.306 175.009 177.300 0.025 0.000 1.223 87 P CA -1.438 61.670 63.100 0.013 0.000 0.784 87 P CB 0.353 32.055 31.700 0.004 0.000 0.923 88 P HA -0.226 nan 4.420 nan 0.000 0.218 88 P C 0.676 178.005 177.300 0.049 0.000 1.152 88 P CA 1.721 64.844 63.100 0.039 0.000 0.857 88 P CB -0.205 31.514 31.700 0.032 0.000 0.787 89 D N -1.655 118.766 120.400 0.035 0.000 2.218 89 D HA -0.096 4.424 4.640 -0.200 0.000 0.204 89 D C 1.667 177.997 176.300 0.051 0.000 0.976 89 D CA 0.859 54.879 54.000 0.034 0.000 0.853 89 D CB -0.548 40.249 40.800 -0.003 0.000 0.939 89 D HN 0.100 nan 8.370 nan 0.000 0.481 90 V N -0.139 119.804 119.914 0.049 0.000 3.263 90 V HA 0.057 4.057 4.120 -0.200 0.000 0.248 90 V C 2.144 178.349 176.094 0.185 0.000 1.145 90 V CA 0.356 62.692 62.300 0.061 0.000 1.107 90 V CB 0.004 31.818 31.823 -0.016 0.000 0.797 90 V HN 0.061 nan 8.190 nan 0.000 0.467 91 R N 1.079 121.646 120.500 0.112 0.000 2.081 91 R HA -0.049 4.171 4.340 -0.200 0.000 0.235 91 R C 0.083 176.404 176.300 0.035 0.000 1.131 91 R CA 1.213 57.363 56.100 0.083 0.000 0.960 91 R CB -0.119 30.225 30.300 0.072 0.000 0.856 91 R HN 0.530 nan 8.270 nan 0.000 0.436 92 N N -0.759 117.969 118.700 0.046 0.000 2.336 92 N HA 0.365 4.986 4.740 -0.200 0.000 0.290 92 N C -1.423 174.087 175.510 -0.000 0.000 1.058 92 N CA -0.640 52.343 53.050 -0.111 0.000 0.865 92 N CB 2.016 40.476 38.487 -0.046 0.000 1.581 92 N HN -0.037 nan 8.380 nan 0.000 0.480 93 F N -0.652 119.198 119.950 -0.168 0.000 2.713 93 F HA 0.712 5.118 4.527 -0.200 0.000 0.311 93 F C -1.542 174.186 175.800 -0.120 0.000 1.141 93 F CA -1.006 56.896 58.000 -0.162 0.000 0.939 93 F CB 1.330 40.168 39.000 -0.270 0.000 1.325 93 F HN 0.522 nan 8.300 nan 0.000 0.453 94 N N -0.743 118.073 118.700 0.193 0.000 3.046 94 N HA 0.267 4.887 4.740 -0.200 0.000 0.243 94 N C -2.412 173.308 175.510 0.350 0.000 1.452 94 N CA -1.150 52.077 53.050 0.295 0.000 0.882 94 N CB 1.328 39.928 38.487 0.189 0.000 1.425 94 N HN 0.921 nan 8.380 nan 0.000 0.517 95 N N -0.275 118.638 118.700 0.354 0.000 2.497 95 N HA 0.243 4.863 4.740 -0.200 0.000 0.271 95 N C -1.672 173.912 175.510 0.123 0.000 1.142 95 N CA -1.674 51.499 53.050 0.204 0.000 0.965 95 N CB 0.904 39.434 38.487 0.071 0.000 1.077 95 N HN 0.378 nan 8.380 nan 0.000 0.462 96 P HA -0.241 nan 4.420 nan 0.000 0.218 96 P C 0.234 177.567 177.300 0.054 0.000 1.147 96 P CA 1.333 64.474 63.100 0.069 0.000 0.827 96 P CB -0.075 31.656 31.700 0.052 0.000 0.778 97 N N -2.267 116.460 118.700 0.045 0.000 2.463 97 N HA -0.011 4.609 4.740 -0.200 0.000 0.181 97 N C 1.259 176.792 175.510 0.038 0.000 1.078 97 N CA 0.859 53.927 53.050 0.031 0.000 0.902 97 N CB -0.308 38.187 38.487 0.014 0.000 0.970 97 N HN 0.123 nan 8.380 nan 0.000 0.451 98 G N 0.777 109.610 108.800 0.054 0.000 2.175 98 G HA2 -0.350 3.490 3.960 -0.200 0.000 0.244 98 G HA3 -0.350 3.490 3.960 -0.200 0.000 0.244 98 G C 0.961 175.891 174.900 0.049 0.000 0.982 98 G CA 0.521 45.662 45.100 0.069 0.000 0.641 98 G HN 0.584 nan 8.290 nan 0.000 0.527 99 S N -0.816 114.887 115.700 0.005 0.000 2.414 99 S HA 0.615 4.965 4.470 -0.200 0.000 0.227 99 S C 1.169 175.706 174.600 -0.105 0.000 1.022 99 S CA 1.532 59.701 58.200 -0.052 0.000 0.958 99 S CB 0.307 63.457 63.200 -0.082 0.000 0.797 99 S HN 2.001 nan 8.310 nan 0.000 0.493 100 A N 0.491 123.264 122.820 -0.079 0.000 2.371 100 A HA 0.773 4.973 4.320 -0.200 0.000 0.311 100 A C -0.715 176.995 177.584 0.211 0.000 1.068 100 A CA -0.633 51.343 52.037 -0.101 0.000 0.744 100 A CB 1.522 20.155 19.000 -0.612 0.000 1.239 100 A HN 0.365 nan 8.150 nan 0.000 0.435 101 E N 1.038 121.425 120.200 0.311 0.000 2.275 101 E HA 0.677 4.907 4.350 -0.200 0.000 0.270 101 E C -0.981 175.735 176.600 0.193 0.000 0.882 101 E CA -0.573 56.018 56.400 0.319 0.000 0.758 101 E CB 1.929 31.902 29.700 0.456 0.000 1.195 101 E HN 1.098 nan 8.360 nan 0.000 0.419 102 A N 2.597 125.090 122.820 -0.545 0.000 2.556 102 A HA 0.748 4.948 4.320 -0.200 0.000 0.294 102 A C -1.315 175.264 177.584 -1.675 0.000 1.091 102 A CA -0.613 50.695 52.037 -1.214 0.000 0.704 102 A CB 2.269 20.551 19.000 -1.197 0.000 1.300 102 A HN 0.373 nan 8.150 nan 0.000 0.406 103 S N 0.490 115.208 115.700 -1.636 0.000 2.614 103 S HA 0.702 5.052 4.470 -0.200 0.000 0.288 103 S C -1.353 173.012 174.600 -0.392 0.000 1.137 103 S CA -0.438 57.169 58.200 -0.988 0.000 0.992 103 S CB 0.488 63.054 63.200 -1.057 0.000 1.026 103 S HN 0.661 nan 8.310 nan 0.000 0.486 104 L N 3.602 124.750 121.223 -0.124 0.000 2.342 104 L HA 0.618 4.838 4.340 -0.200 0.000 0.271 104 L C -1.065 175.753 176.870 -0.087 0.000 1.008 104 L CA -0.841 53.984 54.840 -0.026 0.000 0.818 104 L CB 2.064 44.196 42.059 0.122 0.000 1.296 104 L HN 0.851 nan 8.230 nan 0.000 0.427 105 H N 3.164 122.013 119.070 -0.369 0.000 3.240 105 H HA 0.520 4.955 4.556 -0.202 0.000 0.326 105 H C -1.436 173.784 175.328 -0.179 0.000 1.015 105 H CA -0.280 55.532 56.048 -0.392 0.000 1.504 105 H CB 0.818 30.023 29.762 -0.928 0.000 1.754 105 H HN 0.337 nan 8.280 nan 0.000 0.505 106 I N 5.012 125.376 120.570 -0.342 0.000 2.436 106 I HA 0.454 4.504 4.170 -0.200 0.000 0.289 106 I C -0.423 175.557 176.117 -0.228 0.000 1.010 106 I CA -0.985 60.203 61.300 -0.186 0.000 1.098 106 I CB 1.472 39.425 38.000 -0.078 0.000 1.266 106 I HN 0.339 nan 8.210 nan 0.000 0.434 107 R N 3.913 124.344 120.500 -0.116 0.000 2.371 107 R HA 0.359 4.579 4.340 -0.200 0.000 0.312 107 R C -0.424 175.921 176.300 0.076 0.000 0.980 107 R CA -0.504 55.562 56.100 -0.057 0.000 0.867 107 R CB 1.858 32.129 30.300 -0.048 0.000 1.163 107 R HN 0.661 nan 8.270 nan 0.000 0.492 108 S N 1.167 116.903 115.700 0.061 0.000 2.592 108 S HA 0.491 4.841 4.470 -0.200 0.000 0.271 108 S C 0.432 175.085 174.600 0.088 0.000 1.326 108 S CA -0.289 57.977 58.200 0.111 0.000 1.024 108 S CB 0.964 64.187 63.200 0.038 0.000 0.921 108 S HN 0.673 nan 8.310 nan 0.000 0.527 109 G N 2.096 110.958 108.800 0.102 0.000 2.425 109 G HA2 0.357 4.198 3.960 -0.200 0.000 0.302 109 G HA3 0.357 4.198 3.960 -0.200 0.000 0.302 109 G C -0.435 174.491 174.900 0.043 0.000 1.159 109 G CA -0.517 44.621 45.100 0.064 0.000 0.865 109 G HN 0.748 nan 8.290 nan 0.000 0.515 110 D N -0.185 120.231 120.400 0.027 0.000 2.398 110 D HA 0.181 4.701 4.640 -0.200 0.000 0.247 110 D C 0.536 176.845 176.300 0.015 0.000 1.227 110 D CA -0.149 53.862 54.000 0.018 0.000 0.980 110 D CB 0.704 41.511 40.800 0.012 0.000 1.106 110 D HN 0.003 nan 8.370 nan 0.000 0.493 111 K N -0.240 120.167 120.400 0.011 0.000 2.219 111 K HA 0.073 4.273 4.320 -0.200 0.000 0.258 111 K C 0.810 177.413 176.600 0.005 0.000 1.008 111 K CA 0.539 56.832 56.287 0.009 0.000 0.928 111 K CB 0.842 33.346 32.500 0.007 0.000 0.983 111 K HN 0.642 nan 8.250 nan 0.000 0.484 112 S N -0.900 114.802 115.700 0.003 0.000 2.524 112 S HA -0.202 4.148 4.470 -0.200 0.000 0.254 112 S C 0.342 174.937 174.600 -0.008 0.000 1.258 112 S CA 1.393 59.592 58.200 -0.002 0.000 1.448 112 S CB -1.269 61.928 63.200 -0.004 0.000 1.806 112 S HN 0.609 nan 8.310 nan 0.000 0.630 113 S N 2.886 118.582 115.700 -0.006 0.000 2.565 113 S HA 0.582 4.932 4.470 -0.200 0.000 0.274 113 S C -0.944 173.646 174.600 -0.016 0.000 1.309 113 S CA -0.783 57.408 58.200 -0.015 0.000 1.043 113 S CB 1.340 64.536 63.200 -0.006 0.000 0.939 113 S HN 0.384 nan 8.310 nan 0.000 0.504 114 P HA 0.145 nan 4.420 nan 0.000 0.245 114 P C -0.104 177.178 177.300 -0.030 0.000 1.212 114 P CA 0.356 63.431 63.100 -0.042 0.000 0.774 114 P CB -0.049 31.602 31.700 -0.082 0.000 0.999 115 I N 0.832 121.391 120.570 -0.019 0.000 2.342 115 I HA 0.114 4.164 4.170 -0.200 0.000 0.291 115 I C 1.613 177.764 176.117 0.057 0.000 1.010 115 I CA -0.238 61.073 61.300 0.019 0.000 1.308 115 I CB 0.984 38.998 38.000 0.023 0.000 1.400 115 I HN -0.208 nan 8.210 nan 0.000 0.488 116 D N 6.282 126.721 120.400 0.065 0.000 2.106 116 D HA -0.016 4.504 4.640 -0.200 0.000 0.203 116 D C -0.165 176.299 176.300 0.273 0.000 0.977 116 D CA 1.584 55.672 54.000 0.146 0.000 0.844 116 D CB 0.518 41.389 40.800 0.119 0.000 1.002 116 D HN 0.395 nan 8.370 nan 0.000 0.461 117 F N -1.904 118.084 119.950 0.063 0.000 2.890 117 F HA 0.305 4.716 4.527 -0.194 0.000 0.326 117 F C -1.677 174.197 175.800 0.124 0.000 1.143 117 F CA -1.575 56.447 58.000 0.035 0.000 0.906 117 F CB 0.585 39.543 39.000 -0.070 0.000 1.303 117 F HN -0.205 nan 8.300 nan 0.000 0.447 118 V N 1.262 121.256 119.914 0.133 0.000 2.628 118 V HA 0.856 4.856 4.120 -0.200 0.000 0.306 118 V C -0.870 175.369 176.094 0.241 0.000 1.045 118 V CA -0.815 61.550 62.300 0.109 0.000 0.905 118 V CB 1.655 33.555 31.823 0.129 0.000 0.997 118 V HN 1.153 nan 8.190 nan 0.000 0.436 119 I N 2.656 123.383 120.570 0.262 0.000 2.582 119 I HA 0.895 4.945 4.170 -0.200 0.000 0.292 119 I C 0.017 176.267 176.117 0.222 0.000 1.066 119 I CA -0.372 61.088 61.300 0.266 0.000 1.053 119 I CB 1.978 40.248 38.000 0.450 0.000 1.241 119 I HN 1.002 nan 8.210 nan 0.000 0.421 120 G N 3.834 112.687 108.800 0.089 0.000 2.524 120 G HA2 0.662 4.502 3.960 -0.200 0.000 0.310 120 G HA3 0.662 4.502 3.960 -0.200 0.000 0.310 120 G C -1.634 173.315 174.900 0.082 0.000 1.279 120 G CA -0.455 44.734 45.100 0.149 0.000 0.974 120 G HN 0.650 nan 8.290 nan 0.000 0.484 121 S N 0.538 116.608 115.700 0.618 0.000 2.587 121 S HA 0.808 5.158 4.470 -0.200 0.000 0.269 121 S C -2.093 172.962 174.600 0.758 0.000 1.154 121 S CA -0.809 57.764 58.200 0.621 0.000 0.824 121 S CB 1.119 64.522 63.200 0.338 0.000 1.118 121 S HN 1.235 nan 8.310 nan 0.000 0.462 122 W N 3.171 124.784 121.300 0.521 0.000 3.259 122 W HA 0.626 5.164 4.660 -0.203 0.000 0.331 122 W C -2.304 174.390 176.519 0.291 0.000 1.144 122 W CA -1.056 56.522 57.345 0.388 0.000 1.227 122 W CB 0.527 30.240 29.460 0.423 0.000 1.371 122 W HN 0.467 nan 8.180 nan 0.000 0.491 123 I N 3.961 124.905 120.570 0.623 0.000 2.418 123 I HA 0.206 4.256 4.170 -0.200 0.000 0.287 123 I C -0.832 175.597 176.117 0.521 0.000 1.008 123 I CA -0.633 60.967 61.300 0.499 0.000 1.104 123 I CB 1.413 39.663 38.000 0.417 0.000 1.264 123 I HN 0.611 nan 8.210 nan 0.000 0.438 124 H N 5.327 124.652 119.070 0.426 0.000 2.466 124 H HA 0.621 5.056 4.556 -0.201 0.000 0.338 124 H C -1.257 174.067 175.328 -0.007 0.000 1.091 124 H CA -0.321 55.798 56.048 0.119 0.000 1.207 124 H CB 1.644 31.321 29.762 -0.141 0.000 1.466 124 H HN 0.748 nan 8.280 nan 0.000 0.493 125 C N 6.185 125.044 119.300 -0.734 0.000 2.880 125 C HA 0.502 4.842 4.460 -0.200 0.000 0.320 125 C C -1.525 173.137 174.990 -0.548 0.000 1.176 125 C CA -0.893 57.816 59.018 -0.515 0.000 1.390 125 C CB 0.508 28.070 27.740 -0.297 0.000 1.846 125 C HN 1.022 nan 8.230 nan 0.000 0.478 126 K N 6.139 126.320 120.400 -0.366 0.000 2.316 126 K HA 0.646 4.846 4.320 -0.200 0.000 0.267 126 K C -0.600 175.911 176.600 -0.147 0.000 1.025 126 K CA -0.414 55.737 56.287 -0.227 0.000 0.896 126 K CB 0.702 33.120 32.500 -0.137 0.000 1.124 126 K HN 0.718 nan 8.250 nan 0.000 0.451 127 I N 4.344 124.843 120.570 -0.117 0.000 2.692 127 I HA 0.016 4.066 4.170 -0.200 0.000 0.284 127 I C -0.983 175.099 176.117 -0.057 0.000 1.159 127 I CA -2.000 59.251 61.300 -0.081 0.000 1.423 127 I CB 0.451 38.415 38.000 -0.060 0.000 1.380 127 I HN 0.565 nan 8.210 nan 0.000 0.580 128 P HA -0.150 nan 4.420 nan 0.000 0.229 128 P C 1.159 178.444 177.300 -0.024 0.000 1.150 128 P CA 1.177 64.257 63.100 -0.034 0.000 0.765 128 P CB 0.012 31.694 31.700 -0.030 0.000 0.783 129 T N -1.324 113.215 114.554 -0.024 0.000 3.088 129 T HA 0.201 4.431 4.350 -0.200 0.000 0.259 129 T C 1.488 176.180 174.700 -0.013 0.000 1.122 129 T CA 1.205 63.296 62.100 -0.016 0.000 1.095 129 T CB -0.517 68.342 68.868 -0.015 0.000 0.930 129 T HN 0.331 nan 8.240 nan 0.000 0.508 130 G N 0.489 109.278 108.800 -0.017 0.000 2.175 130 G HA2 -0.211 3.629 3.960 -0.200 0.000 0.244 130 G HA3 -0.211 3.629 3.960 -0.200 0.000 0.244 130 G C 0.190 175.084 174.900 -0.009 0.000 0.982 130 G CA 0.060 45.154 45.100 -0.010 0.000 0.641 130 G HN 0.511 nan 8.290 nan 0.000 0.527 131 V N 1.242 121.145 119.914 -0.018 0.000 2.834 131 V HA 0.799 4.799 4.120 -0.200 0.000 0.313 131 V C 0.663 176.733 176.094 -0.041 0.000 1.060 131 V CA 0.125 62.415 62.300 -0.016 0.000 0.989 131 V CB 1.939 33.755 31.823 -0.012 0.000 1.041 131 V HN 1.003 nan 8.190 nan 0.000 0.459 132 S N 3.378 119.059 115.700 -0.032 0.000 2.473 132 S HA 0.742 5.092 4.470 -0.200 0.000 0.307 132 S C -1.026 173.529 174.600 -0.074 0.000 1.094 132 S CA -0.639 57.509 58.200 -0.087 0.000 1.070 132 S CB 1.617 64.818 63.200 0.002 0.000 1.019 132 S HN 0.575 nan 8.310 nan 0.000 0.480 133 L N 2.692 123.825 121.223 -0.150 0.000 2.282 133 L HA 0.670 4.891 4.340 -0.200 0.000 0.288 133 L C -1.206 175.649 176.870 -0.025 0.000 1.033 133 L CA -0.168 54.632 54.840 -0.067 0.000 0.807 133 L CB 0.841 42.864 42.059 -0.060 0.000 1.209 133 L HN 0.844 nan 8.230 nan 0.000 0.423 134 N N 5.291 124.036 118.700 0.076 0.000 2.410 134 N HA 0.673 5.293 4.740 -0.200 0.000 0.287 134 N C -1.470 174.135 175.510 0.157 0.000 1.044 134 N CA -0.290 52.863 53.050 0.171 0.000 0.881 134 N CB 1.798 40.404 38.487 0.197 0.000 1.405 134 N HN 0.494 nan 8.380 nan 0.000 0.490 135 I N 1.030 121.736 120.570 0.227 0.000 2.498 135 I HA 0.485 4.535 4.170 -0.200 0.000 0.290 135 I C -0.475 175.819 176.117 0.294 0.000 1.032 135 I CA -0.818 60.610 61.300 0.213 0.000 1.073 135 I CB 2.153 40.282 38.000 0.215 0.000 1.251 135 I HN 0.441 nan 8.210 nan 0.000 0.426 136 T N 1.468 116.153 114.554 0.218 0.000 2.861 136 T HA 0.840 5.070 4.350 -0.200 0.000 0.287 136 T C -0.507 174.314 174.700 0.200 0.000 1.003 136 T CA -0.726 61.524 62.100 0.251 0.000 0.977 136 T CB 1.794 70.696 68.868 0.057 0.000 0.996 136 T HN 0.688 nan 8.240 nan 0.000 0.448 137 S N 1.739 117.612 115.700 0.289 0.000 2.565 137 S HA 0.782 5.132 4.470 -0.200 0.000 0.269 137 S C -1.408 173.371 174.600 0.299 0.000 1.153 137 S CA -1.074 57.266 58.200 0.232 0.000 0.835 137 S CB 1.145 64.473 63.200 0.213 0.000 1.122 137 S HN 0.870 nan 8.310 nan 0.000 0.462 138 I N 1.436 122.136 120.570 0.217 0.000 2.548 138 I HA 0.480 4.530 4.170 -0.200 0.000 0.287 138 I C -0.871 175.326 176.117 0.133 0.000 1.103 138 I CA -0.333 61.117 61.300 0.250 0.000 1.049 138 I CB 2.313 40.497 38.000 0.307 0.000 1.232 138 I HN 0.671 nan 8.210 nan 0.000 0.429 139 S N 3.155 118.925 115.700 0.117 0.000 2.536 139 S HA 0.799 5.149 4.470 -0.200 0.000 0.298 139 S C -0.150 174.336 174.600 -0.189 0.000 1.083 139 S CA -0.747 57.389 58.200 -0.107 0.000 0.995 139 S CB 2.190 65.354 63.200 -0.059 0.000 1.058 139 S HN 0.780 nan 8.310 nan 0.000 0.488 140 G N 1.284 109.772 108.800 -0.520 0.000 2.557 140 G HA2 0.684 4.524 3.960 -0.200 0.000 0.310 140 G HA3 0.684 4.524 3.960 -0.200 0.000 0.310 140 G C -1.402 173.110 174.900 -0.647 0.000 1.328 140 G CA -0.429 44.349 45.100 -0.536 0.000 0.945 140 G HN 0.459 nan 8.290 nan 0.000 0.494 141 F N 1.532 121.251 119.950 -0.386 0.000 2.482 141 F HA 0.527 4.941 4.527 -0.189 0.000 0.331 141 F C 0.367 176.072 175.800 -0.159 0.000 1.115 141 F CA -0.751 57.024 58.000 -0.375 0.000 0.955 141 F CB 2.174 40.674 39.000 -0.833 0.000 1.136 141 F HN 0.101 nan 8.300 nan 0.000 0.452 142 L N 3.120 124.437 121.223 0.156 0.000 2.344 142 L HA 0.467 4.687 4.340 -0.200 0.000 0.272 142 L C -0.227 176.694 176.870 0.085 0.000 1.035 142 L CA -1.063 53.844 54.840 0.111 0.000 0.807 142 L CB 1.347 43.464 42.059 0.096 0.000 1.237 142 L HN 0.643 nan 8.230 nan 0.000 0.442 143 N N -0.767 117.970 118.700 0.062 0.000 2.448 143 N HA 0.126 4.746 4.740 -0.200 0.000 0.274 143 N C 0.400 175.938 175.510 0.048 0.000 1.239 143 N CA -0.758 52.329 53.050 0.061 0.000 0.982 143 N CB 0.472 38.993 38.487 0.056 0.000 1.199 143 N HN 0.398 nan 8.380 nan 0.000 0.576 144 S N -1.198 114.529 115.700 0.046 0.000 2.537 144 S HA -0.127 4.223 4.470 -0.200 0.000 0.240 144 S C 1.266 175.887 174.600 0.036 0.000 0.981 144 S CA 0.820 59.044 58.200 0.041 0.000 0.948 144 S CB -0.862 62.360 63.200 0.038 0.000 0.759 144 S HN 0.739 nan 8.310 nan 0.000 0.531 145 S N 0.380 116.097 115.700 0.029 0.000 2.607 145 S HA 0.116 4.467 4.470 -0.200 0.000 0.224 145 S C 0.564 175.177 174.600 0.023 0.000 0.969 145 S CA 0.192 58.405 58.200 0.022 0.000 0.927 145 S CB -0.052 63.157 63.200 0.014 0.000 0.772 145 S HN 0.356 nan 8.310 nan 0.000 0.533 146 T N 0.384 114.957 114.554 0.032 0.000 2.802 146 T HA 0.439 4.669 4.350 -0.200 0.000 0.311 146 T C -0.228 174.514 174.700 0.070 0.000 1.405 146 T CA -0.647 61.478 62.100 0.042 0.000 1.016 146 T CB 1.623 70.496 68.868 0.010 0.000 1.352 146 T HN 0.256 nan 8.240 nan 0.000 0.498 147 K N 1.256 121.727 120.400 0.118 0.000 2.360 147 K HA 0.612 4.813 4.320 -0.200 0.000 0.196 147 K C 0.874 177.587 176.600 0.188 0.000 1.049 147 K CA -0.128 56.275 56.287 0.192 0.000 1.049 147 K CB 0.340 33.022 32.500 0.304 0.000 0.881 147 K HN 0.575 nan 8.250 nan 0.000 0.542 148 A N 3.222 126.051 122.820 0.014 0.000 2.555 148 A HA 0.171 4.372 4.320 -0.200 0.000 0.233 148 A C -2.272 175.189 177.584 -0.206 0.000 1.060 148 A CA -0.762 51.070 52.037 -0.341 0.000 0.759 148 A CB -0.346 18.537 19.000 -0.194 0.000 0.995 148 A HN 0.162 nan 8.150 nan 0.000 0.506 149 P HA 0.054 nan 4.420 nan 0.000 0.269 149 P C -0.116 177.313 177.300 0.214 0.000 1.217 149 P CA -0.157 62.932 63.100 -0.018 0.000 0.783 149 P CB 0.481 32.142 31.700 -0.065 0.000 0.898 150 N N 0.410 119.145 118.700 0.059 0.000 2.495 150 N HA 0.513 5.133 4.740 -0.200 0.000 0.294 150 N C -1.030 174.242 175.510 -0.397 0.000 1.276 150 N CA -0.078 52.912 53.050 -0.099 0.000 0.973 150 N CB 0.172 38.416 38.487 -0.405 0.000 1.143 150 N HN 0.336 nan 8.380 nan 0.000 0.589 151 F N 0.063 119.407 119.950 -1.010 0.000 2.574 151 F HA 0.562 4.943 4.527 -0.243 0.000 0.313 151 F C -1.241 174.156 175.800 -0.672 0.000 1.130 151 F CA -0.639 56.748 58.000 -1.020 0.000 0.936 151 F CB 1.101 39.004 39.000 -1.829 0.000 1.219 151 F HN 0.095 nan 8.300 nan 0.000 0.445 152 V N 6.630 125.733 119.914 -1.352 0.000 2.932 152 V HA 0.863 4.863 4.120 -0.200 0.000 0.307 152 V C -2.134 173.434 176.094 -0.876 0.000 1.147 152 V CA -0.512 61.254 62.300 -0.891 0.000 0.951 152 V CB 2.292 33.925 31.823 -0.316 0.000 1.031 152 V HN 0.728 nan 8.190 nan 0.000 0.426 153 V N 5.591 125.202 119.914 -0.505 0.000 2.711 153 V HA 0.651 4.651 4.120 -0.200 0.000 0.304 153 V C -0.773 175.268 176.094 -0.088 0.000 1.097 153 V CA -0.528 61.611 62.300 -0.269 0.000 0.906 153 V CB 1.948 33.679 31.823 -0.153 0.000 1.015 153 V HN 0.981 nan 8.190 nan 0.000 0.427 154 E N 4.689 124.850 120.200 -0.064 0.000 2.331 154 E HA 0.640 4.870 4.350 -0.200 0.000 0.275 154 E C -1.801 174.778 176.600 -0.034 0.000 0.895 154 E CA -0.909 55.489 56.400 -0.005 0.000 0.753 154 E CB 2.852 32.569 29.700 0.030 0.000 1.216 154 E HN 0.296 nan 8.360 nan 0.000 0.434 155 L N 3.377 124.594 121.223 -0.010 0.000 2.341 155 L HA 0.601 4.822 4.340 -0.200 0.000 0.278 155 L C -0.526 176.339 176.870 -0.008 0.000 1.005 155 L CA -0.511 54.309 54.840 -0.032 0.000 0.818 155 L CB 1.066 43.105 42.059 -0.033 0.000 1.259 155 L HN 0.600 nan 8.230 nan 0.000 0.418 156 I N 2.853 123.397 120.570 -0.044 0.000 2.512 156 I HA 0.328 4.378 4.170 -0.200 0.000 0.287 156 I C -0.382 175.713 176.117 -0.037 0.000 1.069 156 I CA -0.342 60.943 61.300 -0.025 0.000 1.056 156 I CB 2.408 40.377 38.000 -0.052 0.000 1.229 156 I HN 0.570 nan 8.210 nan 0.000 0.429 157 Q N 3.887 123.688 119.800 0.001 0.000 2.558 157 Q HA 0.302 4.522 4.340 -0.200 0.000 0.252 157 Q C 0.336 176.343 176.000 0.012 0.000 1.015 157 Q CA -0.147 55.656 55.803 -0.000 0.000 0.720 157 Q CB 1.701 30.445 28.738 0.010 0.000 1.215 157 Q HN 0.774 nan 8.270 nan 0.000 0.500 158 S N 1.830 117.532 115.700 0.004 0.000 2.336 158 S HA -0.016 4.334 4.470 -0.200 0.000 0.216 158 S C 0.950 175.553 174.600 0.005 0.000 1.032 158 S CA 1.304 59.508 58.200 0.007 0.000 0.973 158 S CB 0.130 63.338 63.200 0.013 0.000 0.888 158 S HN 0.716 nan 8.310 nan 0.000 0.455 159 S N -0.285 115.420 115.700 0.008 0.000 2.677 159 S HA 0.504 4.854 4.470 -0.200 0.000 0.290 159 S C 0.581 175.187 174.600 0.010 0.000 1.124 159 S CA -0.062 58.143 58.200 0.009 0.000 1.017 159 S CB 0.982 64.189 63.200 0.011 0.000 1.215 159 S HN 0.225 nan 8.310 nan 0.000 0.524 160 S N -0.396 115.310 115.700 0.011 0.000 2.583 160 S HA 0.209 4.559 4.470 -0.200 0.000 0.239 160 S C 1.098 175.704 174.600 0.009 0.000 0.966 160 S CA -0.130 58.077 58.200 0.011 0.000 0.973 160 S CB -0.797 62.411 63.200 0.013 0.000 0.794 160 S HN 0.751 nan 8.310 nan 0.000 0.463 161 K N -0.534 119.871 120.400 0.009 0.000 2.225 161 K HA 0.317 4.517 4.320 -0.200 0.000 0.204 161 K C 0.552 177.157 176.600 0.007 0.000 1.047 161 K CA 0.021 56.314 56.287 0.010 0.000 0.970 161 K CB -0.075 32.433 32.500 0.014 0.000 0.939 161 K HN 0.130 nan 8.250 nan 0.000 0.472 162 S N 0.143 115.845 115.700 0.004 0.000 2.540 162 S HA 0.403 4.753 4.470 -0.200 0.000 0.275 162 S C -1.707 172.878 174.600 -0.025 0.000 1.123 162 S CA -0.930 57.267 58.200 -0.005 0.000 0.907 162 S CB 1.325 64.528 63.200 0.005 0.000 1.081 162 S HN 0.316 nan 8.310 nan 0.000 0.476 163 L N 5.164 126.366 121.223 -0.036 0.000 2.257 163 L HA 0.610 4.830 4.340 -0.200 0.000 0.290 163 L C -1.014 175.795 176.870 -0.102 0.000 1.044 163 L CA -0.575 54.232 54.840 -0.055 0.000 0.810 163 L CB 1.115 43.151 42.059 -0.039 0.000 1.193 163 L HN 0.501 nan 8.230 nan 0.000 0.425 164 V N 5.897 125.712 119.914 -0.165 0.000 2.432 164 V HA 0.276 4.276 4.120 -0.200 0.000 0.275 164 V C -0.020 175.935 176.094 -0.232 0.000 1.043 164 V CA -0.586 61.532 62.300 -0.303 0.000 0.925 164 V CB 1.585 33.060 31.823 -0.581 0.000 0.985 164 V HN 0.560 nan 8.190 nan 0.000 0.466 165 L N 6.631 127.731 121.223 -0.205 0.000 2.322 165 L HA 0.671 4.891 4.340 -0.200 0.000 0.281 165 L C -0.823 175.945 176.870 -0.169 0.000 1.014 165 L CA 0.035 54.788 54.840 -0.146 0.000 0.815 165 L CB 1.325 43.328 42.059 -0.093 0.000 1.247 165 L HN 0.432 nan 8.230 nan 0.000 0.421 166 I N 6.779 127.250 120.570 -0.165 0.000 2.411 166 I HA 0.404 4.454 4.170 -0.200 0.000 0.284 166 I C -1.101 174.898 176.117 -0.196 0.000 1.012 166 I CA -0.488 60.683 61.300 -0.216 0.000 1.119 166 I CB 1.416 39.294 38.000 -0.204 0.000 1.261 166 I HN 0.541 nan 8.210 nan 0.000 0.448 167 L N 7.092 128.197 121.223 -0.197 0.000 2.446 167 L HA 0.710 4.930 4.340 -0.200 0.000 0.268 167 L C -1.378 175.408 176.870 -0.140 0.000 0.975 167 L CA 0.213 54.943 54.840 -0.184 0.000 0.848 167 L CB 1.526 43.517 42.059 -0.112 0.000 1.225 167 L HN 0.601 nan 8.230 nan 0.000 0.410 168 D N 3.437 123.734 120.400 -0.171 0.000 2.671 168 D HA 0.434 4.954 4.640 -0.200 0.000 0.273 168 D C -1.847 174.422 176.300 -0.051 0.000 1.264 168 D CA -0.381 53.613 54.000 -0.010 0.000 0.788 168 D CB 1.522 42.414 40.800 0.154 0.000 1.324 168 D HN 0.390 nan 8.370 nan 0.000 0.424 169 L N 2.646 123.948 121.223 0.131 0.000 2.506 169 L HA 0.477 4.697 4.340 -0.200 0.000 0.247 169 L C -2.316 174.685 176.870 0.219 0.000 1.141 169 L CA -1.786 53.139 54.840 0.143 0.000 0.973 169 L CB 0.801 43.007 42.059 0.244 0.000 1.319 169 L HN 0.235 nan 8.230 nan 0.000 0.455 170 P HA -0.020 nan 4.420 nan 0.000 0.258 170 P C -0.704 176.560 177.300 -0.060 0.000 1.172 170 P CA 0.157 63.205 63.100 -0.086 0.000 0.762 170 P CB -0.071 31.405 31.700 -0.374 0.000 0.764 171 H N 1.390 120.515 119.070 0.091 0.000 2.790 171 H HA 0.290 4.724 4.556 -0.203 0.000 0.358 171 H C 0.630 175.934 175.328 -0.040 0.000 1.103 171 H CA -0.347 55.814 56.048 0.188 0.000 1.426 171 H CB 0.615 30.485 29.762 0.180 0.000 1.424 171 H HN 0.331 nan 8.280 nan 0.000 0.599 172 R N 1.088 121.576 120.500 -0.019 0.000 2.543 172 R HA 0.256 4.476 4.340 -0.200 0.000 0.323 172 R C -0.288 175.876 176.300 -0.226 0.000 1.002 172 R CA -0.207 55.804 56.100 -0.148 0.000 1.106 172 R CB 0.549 30.817 30.300 -0.054 0.000 1.280 172 R HN 0.550 nan 8.270 nan 0.000 0.549 173 K N 0.756 120.895 120.400 -0.434 0.000 2.469 173 K HA 0.109 4.309 4.320 -0.200 0.000 0.254 173 K C -1.424 175.032 176.600 -0.240 0.000 0.939 173 K CA -0.813 55.206 56.287 -0.446 0.000 0.812 173 K CB 2.087 34.078 32.500 -0.848 0.000 1.301 173 K HN -0.127 nan 8.250 nan 0.000 0.433 174 D N 3.266 123.597 120.400 -0.114 0.000 2.434 174 D HA -0.035 4.486 4.640 -0.200 0.000 0.252 174 D C 0.845 177.096 176.300 -0.081 0.000 1.185 174 D CA -0.025 53.943 54.000 -0.054 0.000 0.886 174 D CB 0.941 41.727 40.800 -0.025 0.000 1.148 174 D HN 0.273 nan 8.370 nan 0.000 0.483 175 L N 4.649 125.804 121.223 -0.113 0.000 2.217 175 L HA -0.105 4.115 4.340 -0.200 0.000 0.211 175 L C 2.382 179.237 176.870 -0.025 0.000 1.107 175 L CA 0.625 55.424 54.840 -0.069 0.000 0.783 175 L CB -1.011 40.947 42.059 -0.168 0.000 0.919 175 L HN 0.403 nan 8.230 nan 0.000 0.442 176 V N -0.779 119.114 119.914 -0.036 0.000 2.453 176 V HA -0.186 3.814 4.120 -0.200 0.000 0.247 176 V C 2.376 178.472 176.094 0.003 0.000 1.048 176 V CA 1.117 63.408 62.300 -0.015 0.000 1.049 176 V CB -0.233 31.579 31.823 -0.018 0.000 0.672 176 V HN 0.332 nan 8.190 nan 0.000 0.457 177 L N 0.055 121.278 121.223 0.001 0.000 2.179 177 L HA 0.094 4.314 4.340 -0.200 0.000 0.208 177 L C 0.700 177.586 176.870 0.027 0.000 1.096 177 L CA 1.093 55.940 54.840 0.011 0.000 0.779 177 L CB 0.068 42.129 42.059 0.004 0.000 0.922 177 L HN 0.417 nan 8.230 nan 0.000 0.443 178 N N 0.598 119.320 118.700 0.037 0.000 2.990 178 N HA 0.189 4.809 4.740 -0.200 0.000 0.288 178 N C -2.015 173.576 175.510 0.134 0.000 1.624 178 N CA -1.059 52.043 53.050 0.086 0.000 0.961 178 N CB 0.795 39.334 38.487 0.087 0.000 1.259 178 N HN 0.183 nan 8.380 nan 0.000 0.489 179 P HA -0.180 nan 4.420 nan 0.000 0.217 179 P C 0.750 178.122 177.300 0.120 0.000 1.148 179 P CA 1.415 64.572 63.100 0.095 0.000 0.828 179 P CB 0.341 32.075 31.700 0.056 0.000 0.783 180 D N -1.072 119.399 120.400 0.117 0.000 2.183 180 D HA -0.220 4.300 4.640 -0.200 0.000 0.203 180 D C 2.094 178.471 176.300 0.129 0.000 0.969 180 D CA 0.832 54.886 54.000 0.091 0.000 0.842 180 D CB -1.524 39.313 40.800 0.062 0.000 0.957 180 D HN 0.204 nan 8.370 nan 0.000 0.484 181 Y N 0.760 121.125 120.300 0.107 0.000 2.242 181 Y HA -0.049 4.383 4.550 -0.197 0.000 0.291 181 Y C 2.165 178.246 175.900 0.302 0.000 1.137 181 Y CA 0.852 59.081 58.100 0.216 0.000 1.181 181 Y CB -0.215 38.395 38.460 0.250 0.000 0.989 181 Y HN -0.012 nan 8.280 nan 0.000 0.527 182 L N 0.795 122.281 121.223 0.439 0.000 2.093 182 L HA -0.119 4.101 4.340 -0.200 0.000 0.208 182 L C 2.427 179.462 176.870 0.277 0.000 1.085 182 L CA 1.872 56.958 54.840 0.408 0.000 0.755 182 L CB -0.747 41.443 42.059 0.217 0.000 0.904 182 L HN 0.160 nan 8.230 nan 0.000 0.435 183 K N -0.766 119.715 120.400 0.134 0.000 2.062 183 K HA -0.196 4.005 4.320 -0.200 0.000 0.205 183 K C 2.103 178.677 176.600 -0.043 0.000 1.051 183 K CA 1.383 57.700 56.287 0.050 0.000 0.941 183 K CB -0.065 32.447 32.500 0.019 0.000 0.719 183 K HN 0.431 nan 8.250 nan 0.000 0.440 184 E N -0.475 119.631 120.200 -0.158 0.000 2.017 184 E HA -0.194 4.036 4.350 -0.200 0.000 0.193 184 E C 1.472 177.782 176.600 -0.483 0.000 0.997 184 E CA 1.504 57.662 56.400 -0.404 0.000 0.804 184 E CB -0.041 29.235 29.700 -0.707 0.000 0.757 184 E HN 0.426 nan 8.360 nan 0.000 0.448 185 Y N -2.135 117.959 120.300 -0.344 0.000 2.500 185 Y HA 0.014 4.438 4.550 -0.209 0.000 0.270 185 Y C 0.981 176.427 175.900 -0.756 0.000 1.134 185 Y CA 0.197 57.945 58.100 -0.588 0.000 1.293 185 Y CB 0.396 38.328 38.460 -0.879 0.000 1.063 185 Y HN 0.146 nan 8.280 nan 0.000 0.534 186 Y N -1.881 118.489 120.300 0.116 0.000 2.769 186 Y HA 0.017 4.445 4.550 -0.203 0.000 0.266 186 Y C 2.154 178.087 175.900 0.056 0.000 1.091 186 Y CA -0.216 57.945 58.100 0.102 0.000 1.272 186 Y CB -0.265 38.264 38.460 0.114 0.000 1.469 186 Y HN -0.197 nan 8.280 nan 0.000 0.475 187 Q N 0.920 120.826 119.800 0.175 0.000 1.975 187 Q HA -0.205 4.015 4.340 -0.200 0.000 0.205 187 Q C 1.386 177.411 176.000 0.041 0.000 0.990 187 Q CA 1.946 57.804 55.803 0.091 0.000 0.845 187 Q CB -0.311 28.465 28.738 0.063 0.000 0.913 187 Q HN 0.381 nan 8.270 nan 0.000 0.420 188 D N 0.323 120.726 120.400 0.005 0.000 2.172 188 D HA -0.114 4.406 4.640 -0.200 0.000 0.196 188 D C 0.808 177.099 176.300 -0.014 0.000 0.999 188 D CA 1.234 55.219 54.000 -0.023 0.000 0.856 188 D CB -0.405 40.354 40.800 -0.068 0.000 0.934 188 D HN 0.221 nan 8.370 nan 0.000 0.453 189 T N -0.837 113.716 114.554 -0.002 0.000 2.753 189 T HA 0.475 4.705 4.350 -0.200 0.000 0.309 189 T C 0.954 175.669 174.700 0.024 0.000 1.043 189 T CA 0.035 62.144 62.100 0.015 0.000 0.964 189 T CB 0.997 69.884 68.868 0.031 0.000 1.206 189 T HN 0.034 nan 8.240 nan 0.000 0.528 190 A N -0.276 122.558 122.820 0.023 0.000 2.606 190 A HA 0.428 4.628 4.320 -0.200 0.000 0.290 190 A C 1.710 179.260 177.584 -0.057 0.000 1.174 190 A CA -0.250 51.766 52.037 -0.035 0.000 0.958 190 A CB -0.649 18.299 19.000 -0.086 0.000 1.194 190 A HN 0.716 nan 8.150 nan 0.000 0.526 191 L N -0.714 120.560 121.223 0.085 0.000 2.081 191 L HA -0.222 3.998 4.340 -0.200 0.000 0.212 191 L C 2.123 179.077 176.870 0.140 0.000 1.080 191 L CA 1.849 56.808 54.840 0.198 0.000 0.754 191 L CB -0.222 41.994 42.059 0.261 0.000 0.893 191 L HN 0.432 nan 8.230 nan 0.000 0.433 192 D N -0.759 119.690 120.400 0.083 0.000 2.269 192 D HA -0.135 4.385 4.640 -0.200 0.000 0.208 192 D C 2.279 178.580 176.300 0.003 0.000 0.963 192 D CA 1.051 55.086 54.000 0.058 0.000 0.864 192 D CB 0.168 40.999 40.800 0.052 0.000 0.936 192 D HN 0.310 nan 8.370 nan 0.000 0.505 193 S N -0.860 114.789 115.700 -0.085 0.000 2.382 193 S HA -0.226 4.124 4.470 -0.200 0.000 0.228 193 S C 1.908 176.440 174.600 -0.113 0.000 1.027 193 S CA 0.890 59.009 58.200 -0.134 0.000 0.991 193 S CB -0.638 62.427 63.200 -0.224 0.000 0.823 193 S HN 0.367 nan 8.310 nan 0.000 0.469 194 H N 1.441 120.541 119.070 0.050 0.000 2.387 194 H HA 0.058 4.665 4.556 0.085 0.000 0.299 194 H C 2.443 177.791 175.328 0.033 0.000 1.090 194 H CA 1.649 57.726 56.048 0.049 0.000 1.332 194 H CB -0.368 29.430 29.762 0.060 0.000 1.386 194 H HN 0.490 nan 8.280 nan 0.000 0.516 195 R N 1.197 121.776 120.500 0.132 0.000 2.061 195 R HA -0.127 4.093 4.340 -0.200 0.000 0.230 195 R C 2.417 178.740 176.300 0.039 0.000 1.140 195 R CA 1.652 57.796 56.100 0.074 0.000 0.940 195 R CB 0.061 30.396 30.300 0.059 0.000 0.839 195 R HN 0.509 nan 8.270 nan 0.000 0.429 196 Q N -0.459 119.356 119.800 0.025 0.000 2.224 196 Q HA -0.082 4.138 4.340 -0.200 0.000 0.203 196 Q C 1.972 177.974 176.000 0.003 0.000 0.970 196 Q CA 1.575 57.383 55.803 0.009 0.000 0.865 196 Q CB -0.205 28.534 28.738 0.003 0.000 0.922 196 Q HN 0.182 nan 8.270 nan 0.000 0.445 197 S N 0.943 116.651 115.700 0.013 0.000 2.348 197 S HA -0.137 4.213 4.470 -0.200 0.000 0.221 197 S C 1.822 176.412 174.600 -0.017 0.000 1.033 197 S CA 0.847 59.054 58.200 0.012 0.000 1.010 197 S CB -0.206 63.025 63.200 0.051 0.000 0.891 197 S HN 0.382 nan 8.310 nan 0.000 0.442 198 L N 1.055 122.280 121.223 0.002 0.000 2.265 198 L HA 0.136 4.357 4.340 -0.200 0.000 0.215 198 L C 2.018 178.855 176.870 -0.054 0.000 1.117 198 L CA 1.053 55.870 54.840 -0.038 0.000 0.782 198 L CB -0.694 41.372 42.059 0.012 0.000 0.914 198 L HN 0.342 nan 8.230 nan 0.000 0.441 199 L N -1.041 120.166 121.223 -0.028 0.000 2.240 199 L HA -0.110 4.110 4.340 -0.200 0.000 0.211 199 L C 2.319 179.167 176.870 -0.035 0.000 1.106 199 L CA 1.366 56.192 54.840 -0.024 0.000 0.793 199 L CB -0.678 41.375 42.059 -0.009 0.000 0.927 199 L HN 0.223 nan 8.230 nan 0.000 0.446 200 K N -0.464 119.909 120.400 -0.044 0.000 2.063 200 K HA -0.101 4.099 4.320 -0.200 0.000 0.208 200 K C 0.588 177.154 176.600 -0.058 0.000 1.048 200 K CA 0.473 56.734 56.287 -0.044 0.000 0.928 200 K CB -0.331 32.144 32.500 -0.042 0.000 0.713 200 K HN 0.227 nan 8.250 nan 0.000 0.442 201 L N 3.309 124.474 121.223 -0.097 0.000 2.628 201 L HA -0.056 4.164 4.340 -0.200 0.000 0.274 201 L C -1.257 175.580 176.870 -0.055 0.000 1.209 201 L CA -0.995 53.784 54.840 -0.101 0.000 0.930 201 L CB -0.164 41.798 42.059 -0.161 0.000 1.183 201 L HN 0.075 nan 8.230 nan 0.000 0.492 202 P HA -0.208 nan 4.420 nan 0.000 0.216 202 P C 0.835 178.126 177.300 -0.016 0.000 1.153 202 P CA 1.458 64.546 63.100 -0.020 0.000 0.858 202 P CB 0.298 31.990 31.700 -0.013 0.000 0.789 203 E N -0.685 119.504 120.200 -0.017 0.000 2.418 203 E HA 0.014 4.244 4.350 -0.200 0.000 0.197 203 E C 0.546 177.139 176.600 -0.011 0.000 1.026 203 E CA 0.243 56.636 56.400 -0.010 0.000 0.862 203 E CB -0.415 29.281 29.700 -0.007 0.000 0.799 203 E HN 0.140 nan 8.360 nan 0.000 0.518 204 V N 1.936 121.838 119.914 -0.020 0.000 2.472 204 V HA 0.305 4.305 4.120 -0.200 0.000 0.290 204 V C 0.014 176.104 176.094 -0.006 0.000 1.037 204 V CA -0.735 61.555 62.300 -0.017 0.000 0.908 204 V CB 1.398 33.201 31.823 -0.034 0.000 0.985 204 V HN 0.176 nan 8.190 nan 0.000 0.454 205 N N 3.396 122.102 118.700 0.010 0.000 2.732 205 N HA 0.486 5.106 4.740 -0.200 0.000 0.259 205 N C -3.060 172.474 175.510 0.039 0.000 1.402 205 N CA -1.365 51.696 53.050 0.019 0.000 0.829 205 N CB 2.591 41.091 38.487 0.022 0.000 1.495 205 N HN 0.242 nan 8.380 nan 0.000 0.511 206 P HA 0.055 nan 4.420 nan 0.000 0.268 206 P C -1.101 176.248 177.300 0.082 0.000 1.205 206 P CA 0.354 63.477 63.100 0.039 0.000 0.771 206 P CB 0.186 31.890 31.700 0.006 0.000 0.858 207 Y N 3.879 124.157 120.300 -0.037 0.000 2.376 207 Y HA 0.465 4.895 4.550 -0.201 0.000 0.326 207 Y C -1.072 174.807 175.900 -0.034 0.000 0.970 207 Y CA -1.173 56.907 58.100 -0.035 0.000 1.248 207 Y CB 0.988 39.421 38.460 -0.046 0.000 1.117 207 Y HN 0.159 nan 8.280 nan 0.000 0.476 208 V N 6.796 126.375 119.914 -0.559 0.000 2.333 208 V HA 0.453 4.453 4.120 -0.200 0.000 0.274 208 V C -0.164 175.551 176.094 -0.632 0.000 1.028 208 V CA -0.155 61.875 62.300 -0.449 0.000 0.851 208 V CB 0.816 32.512 31.823 -0.212 0.000 1.000 208 V HN 0.880 nan 8.190 nan 0.000 0.456 209 S N 7.058 122.449 115.700 -0.515 0.000 2.560 209 S HA 0.310 4.660 4.470 -0.200 0.000 0.284 209 S C -1.261 173.268 174.600 -0.118 0.000 1.327 209 S CA -0.361 57.666 58.200 -0.289 0.000 1.055 209 S CB 1.178 64.385 63.200 0.011 0.000 0.868 209 S HN 0.823 nan 8.310 nan 0.000 0.506 210 P HA -0.010 nan 4.420 nan 0.000 0.220 210 P C 0.085 177.398 177.300 0.022 0.000 1.148 210 P CA 0.607 63.700 63.100 -0.011 0.000 0.803 210 P CB 0.104 31.815 31.700 0.019 0.000 0.782 211 S N -0.596 115.139 115.700 0.058 0.000 2.465 211 S HA 0.197 4.547 4.470 -0.200 0.000 0.279 211 S C 1.131 175.798 174.600 0.111 0.000 1.201 211 S CA -0.573 57.685 58.200 0.098 0.000 1.053 211 S CB -0.184 63.105 63.200 0.148 0.000 0.953 211 S HN -0.102 nan 8.310 nan 0.000 0.488 212 L N 4.805 126.091 121.223 0.105 0.000 2.093 212 L HA 0.003 4.223 4.340 -0.200 0.000 0.208 212 L C 2.065 179.013 176.870 0.130 0.000 1.085 212 L CA 1.152 56.048 54.840 0.094 0.000 0.755 212 L CB -0.565 41.539 42.059 0.076 0.000 0.904 212 L HN 0.751 nan 8.230 nan 0.000 0.435 213 F N 0.830 120.792 119.950 0.021 0.000 2.026 213 F HA -0.261 4.147 4.527 -0.198 0.000 0.296 213 F C 2.406 178.232 175.800 0.042 0.000 1.133 213 F CA 1.873 59.879 58.000 0.010 0.000 1.188 213 F CB -0.306 38.673 39.000 -0.036 0.000 0.968 213 F HN -0.288 nan 8.300 nan 0.000 0.476 214 V N 1.219 121.242 119.914 0.182 0.000 2.317 214 V HA -0.375 3.625 4.120 -0.200 0.000 0.251 214 V C 2.480 178.706 176.094 0.219 0.000 1.065 214 V CA 2.430 64.836 62.300 0.176 0.000 1.049 214 V CB -0.747 31.276 31.823 0.333 0.000 0.651 214 V HN 0.351 nan 8.190 nan 0.000 0.450 215 R N 0.303 120.894 120.500 0.152 0.000 2.120 215 R HA -0.128 4.093 4.340 -0.200 0.000 0.234 215 R C 2.399 178.765 176.300 0.110 0.000 1.123 215 R CA 1.726 57.911 56.100 0.142 0.000 0.975 215 R CB -0.373 29.967 30.300 0.068 0.000 0.866 215 R HN 0.714 nan 8.270 nan 0.000 0.446 216 S N 0.249 115.951 115.700 0.003 0.000 2.439 216 S HA 0.093 4.443 4.470 -0.200 0.000 0.224 216 S C 2.045 176.619 174.600 -0.043 0.000 1.029 216 S CA 0.469 58.659 58.200 -0.016 0.000 0.946 216 S CB 0.254 63.421 63.200 -0.054 0.000 0.797 216 S HN 0.312 nan 8.310 nan 0.000 0.504 217 A N 0.653 123.303 122.820 -0.283 0.000 2.172 217 A HA 0.298 4.498 4.320 -0.200 0.000 0.216 217 A C 0.377 177.692 177.584 -0.448 0.000 1.154 217 A CA 0.449 52.236 52.037 -0.416 0.000 0.701 217 A CB -0.573 18.083 19.000 -0.573 0.000 0.789 217 A HN 0.465 nan 8.150 nan 0.000 0.465 218 F N -0.157 119.805 119.950 0.021 0.000 2.470 218 F HA 0.414 4.819 4.527 -0.203 0.000 0.329 218 F C 1.148 177.035 175.800 0.146 0.000 1.072 218 F CA -0.294 57.737 58.000 0.053 0.000 0.989 218 F CB 1.478 40.499 39.000 0.034 0.000 1.193 218 F HN 0.067 nan 8.300 nan 0.000 0.481 219 S N 2.534 118.456 115.700 0.369 0.000 2.593 219 S HA 0.195 4.545 4.470 -0.200 0.000 0.269 219 S C -1.652 172.944 174.600 -0.007 0.000 1.334 219 S CA -1.024 57.239 58.200 0.105 0.000 1.015 219 S CB 1.000 64.173 63.200 -0.045 0.000 0.912 219 S HN 0.501 nan 8.310 nan 0.000 0.541 220 P HA -0.025 nan 4.420 nan 0.000 0.230 220 P C 1.108 178.393 177.300 -0.026 0.000 1.158 220 P CA 1.132 64.180 63.100 -0.087 0.000 0.769 220 P CB -0.486 31.136 31.700 -0.130 0.000 0.807 221 T N -3.954 110.602 114.554 0.003 0.000 3.060 221 T HA 0.412 4.643 4.350 -0.200 0.000 0.249 221 T C 1.069 175.831 174.700 0.103 0.000 1.079 221 T CA -0.082 62.074 62.100 0.093 0.000 1.013 221 T CB -0.518 68.477 68.868 0.212 0.000 0.975 221 T HN 0.093 nan 8.240 nan 0.000 0.518 222 A N 1.573 124.445 122.820 0.088 0.000 2.583 222 A HA 0.433 4.633 4.320 -0.200 0.000 0.231 222 A C 0.452 178.035 177.584 -0.002 0.000 1.065 222 A CA -0.176 51.888 52.037 0.045 0.000 0.760 222 A CB -0.056 18.946 19.000 0.004 0.000 1.001 222 A HN 0.415 nan 8.150 nan 0.000 0.509 223 S N 2.467 118.148 115.700 -0.031 0.000 2.461 223 S HA 0.449 4.799 4.470 -0.200 0.000 0.322 223 S C -0.346 174.200 174.600 -0.089 0.000 1.063 223 S CA -0.381 57.801 58.200 -0.029 0.000 1.120 223 S CB 0.415 63.614 63.200 -0.002 0.000 0.968 223 S HN 0.546 nan 8.310 nan 0.000 0.467 224 M N 5.048 124.609 119.600 -0.065 0.000 2.131 224 M HA 0.405 4.765 4.480 -0.200 0.000 0.345 224 M C -1.062 175.272 176.300 0.058 0.000 1.060 224 M CA 0.003 55.281 55.300 -0.036 0.000 1.011 224 M CB -0.292 32.299 32.600 -0.014 0.000 1.328 224 M HN 0.402 nan 8.290 nan 0.000 0.396 225 L N 1.857 123.081 121.223 0.002 0.000 2.342 225 L HA 0.612 4.832 4.340 -0.200 0.000 0.271 225 L C 0.044 176.904 176.870 -0.017 0.000 1.008 225 L CA -0.920 53.932 54.840 0.020 0.000 0.818 225 L CB 2.082 44.136 42.059 -0.009 0.000 1.296 225 L HN 0.386 nan 8.230 nan 0.000 0.427 226 K N 3.107 123.536 120.400 0.047 0.000 2.347 226 K HA 0.513 4.713 4.320 -0.200 0.000 0.262 226 K C -0.930 175.675 176.600 0.008 0.000 1.052 226 K CA -0.117 56.189 56.287 0.031 0.000 0.946 226 K CB 0.410 32.997 32.500 0.145 0.000 1.220 226 K HN 0.427 nan 8.250 nan 0.000 0.450 227 I N 3.609 124.167 120.570 -0.020 0.000 2.352 227 I HA 0.149 4.199 4.170 -0.200 0.000 0.290 227 I C 0.124 176.238 176.117 -0.006 0.000 1.036 227 I CA -0.777 60.515 61.300 -0.013 0.000 1.336 227 I CB 0.980 38.968 38.000 -0.020 0.000 1.407 227 I HN 0.509 nan 8.210 nan 0.000 0.497 228 D N 5.207 125.607 120.400 0.000 0.000 2.360 228 D HA 0.451 4.972 4.640 -0.200 0.000 0.242 228 D C 0.523 176.824 176.300 0.003 0.000 1.184 228 D CA 0.493 54.496 54.000 0.004 0.000 0.930 228 D CB 0.815 41.618 40.800 0.005 0.000 1.161 228 D HN 0.823 nan 8.370 nan 0.000 0.447 229 A N 0.954 123.777 122.820 0.005 0.000 6.759 229 A HA -0.222 3.978 4.320 -0.200 0.000 0.308 229 A C 0.692 178.279 177.584 0.004 0.000 2.086 229 A CA 0.455 52.495 52.037 0.005 0.000 1.123 229 A CB -0.457 18.546 19.000 0.005 0.000 1.078 229 A HN 0.611 nan 8.150 nan 0.000 0.457 230 E N 0.165 120.367 120.200 0.004 0.000 2.585 230 E HA 0.163 4.393 4.350 -0.200 0.000 0.206 230 E C -0.097 176.506 176.600 0.004 0.000 1.007 230 E CA 0.432 56.834 56.400 0.004 0.000 1.028 230 E CB -0.025 29.678 29.700 0.006 0.000 1.087 230 E HN 0.595 nan 8.360 nan 0.000 0.455 231 E N 0.501 120.703 120.200 0.004 0.000 2.614 231 E HA -0.000 4.230 4.350 -0.200 0.000 0.321 231 E C 0.829 177.430 176.600 0.003 0.000 1.354 231 E CA -0.038 56.365 56.400 0.004 0.000 1.469 231 E CB 0.013 29.715 29.700 0.005 0.000 1.197 231 E HN 0.062 nan 8.360 nan 0.000 0.497 232 E N 1.673 121.874 120.200 0.002 0.000 2.330 232 E HA -0.368 3.862 4.350 -0.200 0.000 0.239 232 E C 1.012 177.612 176.600 -0.000 0.000 1.097 232 E CA 2.465 58.864 56.400 -0.001 0.000 1.031 232 E CB -0.095 29.604 29.700 -0.002 0.000 0.885 232 E HN 0.551 nan 8.360 nan 0.000 0.479 233 D N -0.946 119.454 120.400 0.000 0.000 2.149 233 D HA -0.221 4.299 4.640 -0.200 0.000 0.194 233 D C 1.952 178.255 176.300 0.005 0.000 1.001 233 D CA 1.832 55.832 54.000 0.001 0.000 0.849 233 D CB -0.165 40.636 40.800 0.002 0.000 0.939 233 D HN 0.099 nan 8.370 nan 0.000 0.449 234 K N 0.858 121.263 120.400 0.008 0.000 2.211 234 K HA -0.040 4.160 4.320 -0.200 0.000 0.201 234 K C 1.991 178.603 176.600 0.019 0.000 1.052 234 K CA 0.189 56.486 56.287 0.016 0.000 0.973 234 K CB -0.482 32.027 32.500 0.015 0.000 0.766 234 K HN 0.022 nan 8.250 nan 0.000 0.466 235 L N 1.534 122.764 121.223 0.011 0.000 1.970 235 L HA -0.130 4.090 4.340 -0.200 0.000 0.212 235 L C 1.642 178.518 176.870 0.010 0.000 1.071 235 L CA 2.046 56.891 54.840 0.009 0.000 0.751 235 L CB -0.908 41.152 42.059 0.001 0.000 0.889 235 L HN 0.176 nan 8.230 nan 0.000 0.432 236 E N -0.130 120.072 120.200 0.003 0.000 2.219 236 E HA -0.275 3.955 4.350 -0.200 0.000 0.198 236 E C 2.102 178.703 176.600 0.002 0.000 0.998 236 E CA 1.426 57.824 56.400 -0.003 0.000 0.818 236 E CB -0.193 29.502 29.700 -0.009 0.000 0.741 236 E HN 0.753 nan 8.360 nan 0.000 0.477 237 E N -0.180 120.029 120.200 0.014 0.000 2.046 237 E HA -0.151 4.079 4.350 -0.200 0.000 0.190 237 E C 1.788 178.416 176.600 0.048 0.000 0.982 237 E CA 0.937 57.349 56.400 0.020 0.000 0.800 237 E CB -0.001 29.718 29.700 0.031 0.000 0.756 237 E HN 0.110 nan 8.360 nan 0.000 0.449 238 I N 1.527 122.148 120.570 0.086 0.000 2.127 238 I HA -0.303 3.748 4.170 -0.200 0.000 0.241 238 I C 2.569 178.751 176.117 0.108 0.000 1.075 238 I CA 1.307 62.700 61.300 0.155 0.000 1.334 238 I CB -1.338 36.718 38.000 0.093 0.000 1.040 238 I HN 0.322 nan 8.210 nan 0.000 0.405 239 L N -0.060 121.190 121.223 0.045 0.000 2.042 239 L HA -0.229 3.992 4.340 -0.200 0.000 0.210 239 L C 2.830 179.702 176.870 0.003 0.000 1.076 239 L CA 1.451 56.302 54.840 0.018 0.000 0.749 239 L CB -0.580 41.474 42.059 -0.008 0.000 0.893 239 L HN 0.266 nan 8.230 nan 0.000 0.432 240 R N 0.037 120.532 120.500 -0.008 0.000 2.057 240 R HA -0.131 4.089 4.340 -0.200 0.000 0.229 240 R C 1.745 178.007 176.300 -0.063 0.000 1.136 240 R CA 1.710 57.792 56.100 -0.031 0.000 0.952 240 R CB 0.043 30.325 30.300 -0.030 0.000 0.848 240 R HN 0.251 nan 8.270 nan 0.000 0.430 241 D N -1.143 119.194 120.400 -0.104 0.000 2.271 241 D HA -0.029 4.492 4.640 -0.200 0.000 0.206 241 D C 1.303 177.330 176.300 -0.454 0.000 0.967 241 D CA 0.979 54.810 54.000 -0.281 0.000 0.867 241 D CB 0.266 40.845 40.800 -0.367 0.000 0.960 241 D HN 0.408 nan 8.370 nan 0.000 0.509 242 H N -0.975 118.099 119.070 0.006 0.000 2.179 242 H HA 0.181 4.611 4.556 -0.209 0.000 0.246 242 H C 2.255 177.588 175.328 0.008 0.000 0.904 242 H CA 0.178 56.234 56.048 0.014 0.000 1.113 242 H CB 0.216 29.987 29.762 0.016 0.000 1.396 242 H HN -0.131 nan 8.280 nan 0.000 0.484 243 V N 1.442 121.434 119.914 0.130 0.000 2.255 243 V HA -0.255 3.746 4.120 -0.200 0.000 0.247 243 V C 2.496 178.602 176.094 0.021 0.000 1.051 243 V CA 2.163 64.495 62.300 0.054 0.000 1.018 243 V CB -0.704 31.135 31.823 0.026 0.000 0.641 243 V HN 0.293 nan 8.190 nan 0.000 0.445 244 S N 0.080 115.785 115.700 0.009 0.000 2.359 244 S HA -0.151 4.199 4.470 -0.200 0.000 0.223 244 S C 0.117 174.714 174.600 -0.005 0.000 1.039 244 S CA 2.376 60.574 58.200 -0.004 0.000 1.042 244 S CB -1.369 61.822 63.200 -0.014 0.000 0.915 244 S HN 0.505 nan 8.310 nan 0.000 0.439 245 P HA -0.009 nan 4.420 nan 0.000 0.216 245 P C 1.449 178.736 177.300 -0.023 0.000 1.153 245 P CA 1.426 64.526 63.100 -0.000 0.000 0.848 245 P CB -0.134 31.572 31.700 0.010 0.000 0.787 246 A N 0.218 123.024 122.820 -0.024 0.000 1.865 246 A HA -0.161 4.039 4.320 -0.200 0.000 0.217 246 A C 2.364 179.810 177.584 -0.229 0.000 1.191 246 A CA 2.396 54.340 52.037 -0.156 0.000 0.623 246 A CB -1.700 17.282 19.000 -0.030 0.000 0.826 246 A HN 0.190 nan 8.150 nan 0.000 0.444 247 A N -0.248 122.526 122.820 -0.077 0.000 1.902 247 A HA -0.177 4.023 4.320 -0.200 0.000 0.217 247 A C 2.088 179.692 177.584 0.034 0.000 1.181 247 A CA 1.854 53.891 52.037 -0.001 0.000 0.623 247 A CB -0.459 18.563 19.000 0.036 0.000 0.818 247 A HN 0.565 nan 8.150 nan 0.000 0.443 248 K N -0.708 119.692 120.400 0.000 0.000 2.283 248 K HA -0.106 4.094 4.320 -0.200 0.000 0.202 248 K C 1.949 178.543 176.600 -0.011 0.000 1.048 248 K CA 1.289 57.578 56.287 0.003 0.000 0.948 248 K CB -0.019 32.482 32.500 0.002 0.000 0.742 248 K HN 0.678 nan 8.250 nan 0.000 0.458 249 E N 0.473 120.641 120.200 -0.053 0.000 2.086 249 E HA -0.091 4.139 4.350 -0.200 0.000 0.190 249 E C 1.900 178.495 176.600 -0.007 0.000 0.975 249 E CA 0.363 56.744 56.400 -0.031 0.000 0.813 249 E CB 0.342 30.017 29.700 -0.043 0.000 0.768 249 E HN -0.020 nan 8.360 nan 0.000 0.457 250 V N 1.511 121.379 119.914 -0.076 0.000 2.261 250 V HA -0.261 3.739 4.120 -0.200 0.000 0.246 250 V C 2.430 178.639 176.094 0.191 0.000 1.047 250 V CA 1.669 64.027 62.300 0.096 0.000 1.015 250 V CB -0.485 31.413 31.823 0.125 0.000 0.642 250 V HN 0.360 nan 8.190 nan 0.000 0.446 251 L N 0.345 121.644 121.223 0.127 0.000 2.127 251 L HA -0.178 4.042 4.340 -0.200 0.000 0.211 251 L C 2.254 179.077 176.870 -0.079 0.000 1.089 251 L CA 2.231 56.917 54.840 -0.257 0.000 0.757 251 L CB -0.782 41.059 42.059 -0.363 0.000 0.899 251 L HN 0.382 nan 8.230 nan 0.000 0.434 252 E N -0.692 119.507 120.200 -0.001 0.000 2.047 252 E HA -0.183 4.047 4.350 -0.200 0.000 0.191 252 E C 2.269 178.896 176.600 0.044 0.000 0.987 252 E CA 1.625 58.034 56.400 0.015 0.000 0.799 252 E CB -0.534 29.180 29.700 0.024 0.000 0.752 252 E HN 0.397 nan 8.360 nan 0.000 0.449 253 V N -0.478 119.492 119.914 0.092 0.000 2.515 253 V HA -0.150 3.850 4.120 -0.200 0.000 0.250 253 V C 1.878 178.046 176.094 0.123 0.000 1.058 253 V CA 1.979 64.340 62.300 0.102 0.000 1.064 253 V CB -0.547 31.357 31.823 0.134 0.000 0.675 253 V HN 0.551 nan 8.190 nan 0.000 0.461 254 W N 0.564 121.835 121.300 -0.048 0.000 2.378 254 W HA -0.062 4.462 4.660 -0.227 0.000 0.313 254 W C 2.176 178.633 176.519 -0.102 0.000 1.197 254 W CA 2.273 59.574 57.345 -0.074 0.000 1.304 254 W CB -0.409 28.965 29.460 -0.142 0.000 1.148 254 W HN 0.247 nan 8.180 nan 0.000 0.494 255 L N 0.316 121.508 121.223 -0.052 0.000 2.046 255 L HA -0.198 4.023 4.340 -0.200 0.000 0.208 255 L C 2.038 178.793 176.870 -0.192 0.000 1.077 255 L CA 1.457 56.179 54.840 -0.195 0.000 0.747 255 L CB -0.690 41.322 42.059 -0.079 0.000 0.896 255 L HN -0.067 nan 8.230 nan 0.000 0.432 256 E N -1.036 119.100 120.200 -0.108 0.000 2.481 256 E HA 0.047 4.277 4.350 -0.200 0.000 0.198 256 E C 1.451 178.002 176.600 -0.082 0.000 1.027 256 E CA 0.136 56.483 56.400 -0.088 0.000 0.900 256 E CB 0.591 30.263 29.700 -0.047 0.000 0.993 256 E HN 0.249 nan 8.360 nan 0.000 0.482 257 R N -0.626 119.821 120.500 -0.088 0.000 2.582 257 R HA 0.179 4.400 4.340 -0.200 0.000 0.285 257 R C 1.010 177.293 176.300 -0.029 0.000 0.940 257 R CA 0.300 56.371 56.100 -0.048 0.000 1.072 257 R CB 0.194 30.490 30.300 -0.007 0.000 1.527 257 R HN 0.110 nan 8.270 nan 0.000 0.538 258 C N -0.950 118.256 119.300 -0.157 0.000 2.478 258 C HA 0.284 4.624 4.460 -0.200 0.000 0.397 258 C C 2.251 177.024 174.990 -0.362 0.000 1.360 258 C CA -0.084 58.805 59.018 -0.215 0.000 2.191 258 C CB 0.027 27.583 27.740 -0.306 0.000 2.654 258 C HN 0.064 nan 8.230 nan 0.000 0.548 259 V N 1.268 120.833 119.914 -0.583 0.000 2.341 259 V HA 0.168 4.168 4.120 -0.200 0.000 0.240 259 V C 1.534 177.448 176.094 -0.300 0.000 1.035 259 V CA 1.777 63.749 62.300 -0.545 0.000 1.033 259 V CB -0.985 30.357 31.823 -0.802 0.000 0.678 259 V HN 0.602 nan 8.190 nan 0.000 0.464 260 K N 0.892 121.138 120.400 -0.257 0.000 2.433 260 K HA -0.291 3.910 4.320 -0.200 0.000 0.247 260 K C 0.924 177.452 176.600 -0.119 0.000 1.047 260 K CA 1.364 57.557 56.287 -0.157 0.000 1.122 260 K CB -0.965 31.463 32.500 -0.120 0.000 0.719 260 K HN 0.519 nan 8.250 nan 0.000 0.443 261 E N 1.933 122.076 120.200 -0.094 0.000 1.937 261 E HA -0.134 4.096 4.350 -0.200 0.000 0.210 261 E C 1.189 177.754 176.600 -0.058 0.000 0.961 261 E CA 1.937 58.295 56.400 -0.070 0.000 0.883 261 E CB -0.109 29.558 29.700 -0.055 0.000 0.819 261 E HN 1.206 nan 8.360 nan 0.000 0.560 262 E N 0.187 120.358 120.200 -0.048 0.000 3.911 262 E HA -0.381 3.850 4.350 -0.200 0.000 0.227 262 E C -0.153 176.425 176.600 -0.035 0.000 1.503 262 E CA 1.398 57.774 56.400 -0.041 0.000 2.398 262 E CB -1.230 28.444 29.700 -0.044 0.000 2.117 262 E HN 0.425 nan 8.360 nan 0.000 0.454 263 E N 1.337 121.518 120.200 -0.031 0.000 1.999 263 E HA 0.038 4.268 4.350 -0.200 0.000 0.296 263 E C -0.115 176.469 176.600 -0.025 0.000 1.187 263 E CA 0.386 56.770 56.400 -0.026 0.000 1.229 263 E CB -0.241 29.446 29.700 -0.022 0.000 1.131 263 E HN 0.322 nan 8.360 nan 0.000 0.478 264 E N 1.589 121.772 120.200 -0.028 0.000 2.405 264 E HA -0.061 4.169 4.350 -0.200 0.000 0.194 264 E C 1.425 178.015 176.600 -0.017 0.000 1.149 264 E CA 0.488 56.872 56.400 -0.027 0.000 0.933 264 E CB -0.246 29.432 29.700 -0.036 0.000 1.028 264 E HN 0.393 nan 8.360 nan 0.000 0.487 265 K N 0.954 121.346 120.400 -0.014 0.000 2.555 265 K HA 0.082 4.282 4.320 -0.200 0.000 0.193 265 K C 0.818 177.416 176.600 -0.003 0.000 1.032 265 K CA 0.375 56.657 56.287 -0.009 0.000 1.004 265 K CB -0.795 31.700 32.500 -0.009 0.000 0.804 265 K HN 0.304 nan 8.250 nan 0.000 0.496 266 I N 1.574 122.142 120.570 -0.002 0.000 2.483 266 I HA 0.143 4.193 4.170 -0.200 0.000 0.291 266 I C -0.303 175.821 176.117 0.012 0.000 1.112 266 I CA -1.133 60.171 61.300 0.006 0.000 1.350 266 I CB 0.447 38.452 38.000 0.008 0.000 1.419 266 I HN 0.011 nan 8.210 nan 0.000 0.523 267 V N 8.290 128.212 119.914 0.013 0.000 2.455 267 V HA 0.160 4.160 4.120 -0.200 0.000 0.273 267 V C 0.409 176.518 176.094 0.025 0.000 1.045 267 V CA -0.735 61.575 62.300 0.017 0.000 0.976 267 V CB 0.970 32.801 31.823 0.013 0.000 0.993 267 V HN 0.484 nan 8.190 nan 0.000 0.475 268 V N 5.434 125.365 119.914 0.029 0.000 2.485 268 V HA 0.222 4.222 4.120 -0.200 0.000 0.287 268 V C 1.348 177.461 176.094 0.032 0.000 1.022 268 V CA 0.350 62.673 62.300 0.038 0.000 1.067 268 V CB 0.560 32.408 31.823 0.042 0.000 0.967 268 V HN 1.055 nan 8.190 nan 0.000 0.479 269 G N 4.231 113.051 108.800 0.033 0.000 2.647 269 G HA2 0.078 3.919 3.960 -0.200 0.000 0.234 269 G HA3 0.078 3.919 3.960 -0.200 0.000 0.234 269 G C 1.095 176.010 174.900 0.026 0.000 1.252 269 G CA 0.295 45.411 45.100 0.027 0.000 0.846 269 G HN 0.902 nan 8.290 nan 0.000 0.589 270 E N 0.735 120.948 120.200 0.021 0.000 2.065 270 E HA -0.295 3.935 4.350 -0.200 0.000 0.201 270 E C 1.912 178.524 176.600 0.021 0.000 1.016 270 E CA 2.134 58.546 56.400 0.019 0.000 0.818 270 E CB -0.690 29.020 29.700 0.016 0.000 0.749 270 E HN 0.863 nan 8.360 nan 0.000 0.453 271 E N 0.834 121.046 120.200 0.021 0.000 2.158 271 E HA -0.138 4.092 4.350 -0.200 0.000 0.191 271 E C 2.195 178.810 176.600 0.024 0.000 0.982 271 E CA 0.964 57.377 56.400 0.021 0.000 0.823 271 E CB -0.317 29.394 29.700 0.020 0.000 0.766 271 E HN 0.491 nan 8.360 nan 0.000 0.468 272 E N 1.425 121.643 120.200 0.029 0.000 2.106 272 E HA -0.176 4.054 4.350 -0.200 0.000 0.192 272 E C 2.387 179.007 176.600 0.033 0.000 0.984 272 E CA 0.488 56.909 56.400 0.034 0.000 0.806 272 E CB 0.026 29.753 29.700 0.046 0.000 0.750 272 E HN 0.123 nan 8.360 nan 0.000 0.458 273 R N 0.122 120.642 120.500 0.032 0.000 2.073 273 R HA -0.135 4.086 4.340 -0.200 0.000 0.234 273 R C 2.318 178.635 176.300 0.029 0.000 1.134 273 R CA 1.673 57.792 56.100 0.031 0.000 0.952 273 R CB -0.193 30.124 30.300 0.028 0.000 0.850 273 R HN 0.314 nan 8.270 nan 0.000 0.433 274 M N 0.306 119.922 119.600 0.025 0.000 2.175 274 M HA -0.156 4.205 4.480 -0.200 0.000 0.264 274 M C 2.279 178.594 176.300 0.025 0.000 1.063 274 M CA 1.429 56.743 55.300 0.024 0.000 1.119 274 M CB -0.302 32.311 32.600 0.021 0.000 1.377 274 M HN 0.166 nan 8.290 nan 0.000 0.415 275 E N 1.340 121.553 120.200 0.023 0.000 2.072 275 E HA -0.184 4.046 4.350 -0.200 0.000 0.191 275 E C 1.875 178.488 176.600 0.021 0.000 0.985 275 E CA 1.295 57.708 56.400 0.021 0.000 0.801 275 E CB -0.274 29.435 29.700 0.014 0.000 0.750 275 E HN 0.527 nan 8.360 nan 0.000 0.452 276 L N 0.599 121.835 121.223 0.022 0.000 2.042 276 L HA -0.196 4.024 4.340 -0.200 0.000 0.210 276 L C 2.803 179.694 176.870 0.036 0.000 1.076 276 L CA 1.673 56.527 54.840 0.024 0.000 0.749 276 L CB -0.444 41.634 42.059 0.031 0.000 0.893 276 L HN 0.149 nan 8.230 nan 0.000 0.432 277 E N 0.287 120.509 120.200 0.038 0.000 2.038 277 E HA -0.223 4.007 4.350 -0.200 0.000 0.195 277 E C 2.328 178.958 176.600 0.050 0.000 1.000 277 E CA 1.486 57.912 56.400 0.043 0.000 0.803 277 E CB 0.001 29.722 29.700 0.035 0.000 0.750 277 E HN 0.191 nan 8.360 nan 0.000 0.448 278 R N -0.434 120.092 120.500 0.043 0.000 2.073 278 R HA -0.088 4.132 4.340 -0.200 0.000 0.234 278 R C 2.601 178.941 176.300 0.067 0.000 1.134 278 R CA 1.563 57.691 56.100 0.048 0.000 0.952 278 R CB -0.245 30.078 30.300 0.038 0.000 0.850 278 R HN 0.074 nan 8.270 nan 0.000 0.433 279 R N 0.544 121.081 120.500 0.062 0.000 2.092 279 R HA -0.123 4.097 4.340 -0.200 0.000 0.231 279 R C 1.296 177.671 176.300 0.125 0.000 1.119 279 R CA 1.694 57.841 56.100 0.079 0.000 0.970 279 R CB 0.025 30.346 30.300 0.035 0.000 0.864 279 R HN 0.134 nan 8.270 nan 0.000 0.440 280 D N 0.227 120.690 120.400 0.104 0.000 2.144 280 D HA -0.117 4.403 4.640 -0.200 0.000 0.200 280 D C 1.635 178.061 176.300 0.209 0.000 0.978 280 D CA 1.071 55.160 54.000 0.149 0.000 0.833 280 D CB 0.068 40.933 40.800 0.109 0.000 0.961 280 D HN 0.015 nan 8.370 nan 0.000 0.470 281 K N 0.465 120.951 120.400 0.143 0.000 1.985 281 K HA -0.066 4.134 4.320 -0.200 0.000 0.210 281 K C 2.141 178.821 176.600 0.134 0.000 1.047 281 K CA 1.005 57.364 56.287 0.119 0.000 0.932 281 K CB -0.867 31.676 32.500 0.072 0.000 0.716 281 K HN -0.083 nan 8.250 nan 0.000 0.439 282 S N -0.374 115.407 115.700 0.136 0.000 2.368 282 S HA -0.216 4.134 4.470 -0.200 0.000 0.226 282 S C 1.886 176.607 174.600 0.201 0.000 1.044 282 S CA 1.656 59.937 58.200 0.135 0.000 1.062 282 S CB -0.560 62.728 63.200 0.148 0.000 0.931 282 S HN 0.355 nan 8.310 nan 0.000 0.440 283 F N 2.276 122.324 119.950 0.165 0.000 2.069 283 F HA -0.076 4.332 4.527 -0.198 0.000 0.298 283 F C 2.369 178.300 175.800 0.218 0.000 1.113 283 F CA 1.922 60.086 58.000 0.274 0.000 1.214 283 F CB -0.445 38.657 39.000 0.170 0.000 0.978 283 F HN 0.131 nan 8.300 nan 0.000 0.474 284 R N -0.203 120.530 120.500 0.389 0.000 2.091 284 R HA -0.195 4.025 4.340 -0.200 0.000 0.238 284 R C 2.332 178.590 176.300 -0.071 0.000 1.136 284 R CA 1.629 57.866 56.100 0.228 0.000 0.959 284 R CB -0.561 29.973 30.300 0.389 0.000 0.856 284 R HN 0.215 nan 8.270 nan 0.000 0.437 285 R N 1.374 121.847 120.500 -0.045 0.000 2.103 285 R HA -0.160 4.060 4.340 -0.200 0.000 0.234 285 R C 2.184 178.338 176.300 -0.243 0.000 1.132 285 R CA 1.695 57.720 56.100 -0.126 0.000 0.925 285 R CB -0.155 30.099 30.300 -0.076 0.000 0.842 285 R HN -0.074 nan 8.270 nan 0.000 0.430 286 K N 0.035 120.239 120.400 -0.326 0.000 2.009 286 K HA -0.101 4.099 4.320 -0.200 0.000 0.210 286 K C 2.245 178.500 176.600 -0.576 0.000 1.049 286 K CA 2.029 57.954 56.287 -0.604 0.000 0.929 286 K CB -0.544 31.223 32.500 -1.222 0.000 0.714 286 K HN 0.195 nan 8.250 nan 0.000 0.440 287 S N 1.447 116.838 115.700 -0.514 0.000 2.372 287 S HA -0.190 4.160 4.470 -0.200 0.000 0.227 287 S C 2.017 176.420 174.600 -0.328 0.000 1.044 287 S CA 1.832 59.806 58.200 -0.376 0.000 1.050 287 S CB -0.446 62.524 63.200 -0.384 0.000 0.901 287 S HN 0.477 nan 8.310 nan 0.000 0.447 288 I N 1.037 121.385 120.570 -0.370 0.000 2.233 288 I HA -0.093 3.957 4.170 -0.200 0.000 0.243 288 I C 2.129 178.062 176.117 -0.306 0.000 1.093 288 I CA 1.602 62.672 61.300 -0.384 0.000 1.380 288 I CB -0.882 36.859 38.000 -0.431 0.000 1.067 288 I HN 0.302 nan 8.210 nan 0.000 0.413 289 E N 1.058 121.094 120.200 -0.272 0.000 2.515 289 E HA -0.133 4.097 4.350 -0.200 0.000 0.201 289 E C 0.480 176.957 176.600 -0.204 0.000 1.071 289 E CA 0.989 57.258 56.400 -0.218 0.000 0.880 289 E CB -0.218 29.365 29.700 -0.194 0.000 0.828 289 E HN 0.586 nan 8.360 nan 0.000 0.540 290 D N 0.489 120.753 120.400 -0.227 0.000 2.716 290 D HA -0.024 4.497 4.640 -0.200 0.000 0.273 290 D C 1.176 177.397 176.300 -0.132 0.000 1.024 290 D CA 0.296 54.190 54.000 -0.177 0.000 0.944 290 D CB 0.097 40.772 40.800 -0.208 0.000 1.186 290 D HN 0.000 nan 8.370 nan 0.000 0.485 291 D N -0.207 120.099 120.400 -0.157 0.000 2.162 291 D HA -0.002 4.518 4.640 -0.200 0.000 0.205 291 D C 1.781 177.953 176.300 -0.213 0.000 0.964 291 D CA 0.607 54.529 54.000 -0.130 0.000 0.847 291 D CB 0.371 41.102 40.800 -0.114 0.000 0.988 291 D HN 0.043 nan 8.370 nan 0.000 0.480 292 L N 0.658 121.669 121.223 -0.352 0.000 2.265 292 L HA 0.048 4.268 4.340 -0.200 0.000 0.195 292 L C 1.769 178.486 176.870 -0.254 0.000 1.083 292 L CA 0.962 55.463 54.840 -0.565 0.000 0.798 292 L CB -1.312 40.281 42.059 -0.776 0.000 0.989 292 L HN -0.095 nan 8.230 nan 0.000 0.472 293 D N 0.353 120.637 120.400 -0.194 0.000 2.190 293 D HA -0.176 4.344 4.640 -0.200 0.000 0.200 293 D C 2.081 178.356 176.300 -0.041 0.000 0.992 293 D CA 1.284 55.225 54.000 -0.098 0.000 0.854 293 D CB 0.211 40.943 40.800 -0.113 0.000 0.936 293 D HN 0.145 nan 8.370 nan 0.000 0.462 294 L N -0.006 121.189 121.223 -0.048 0.000 2.513 294 L HA 0.076 4.296 4.340 -0.200 0.000 0.222 294 L C 1.893 178.780 176.870 0.029 0.000 1.096 294 L CA 0.650 55.482 54.840 -0.014 0.000 0.857 294 L CB 0.121 42.161 42.059 -0.031 0.000 1.026 294 L HN -0.133 nan 8.230 nan 0.000 0.469 295 Q N -2.218 117.620 119.800 0.063 0.000 2.353 295 Q HA 0.222 4.442 4.340 -0.200 0.000 0.240 295 Q C 2.087 178.281 176.000 0.324 0.000 0.868 295 Q CA 0.415 56.304 55.803 0.144 0.000 0.944 295 Q CB 0.290 29.112 28.738 0.140 0.000 1.104 295 Q HN 0.392 nan 8.270 nan 0.000 0.531 296 F N 1.663 121.664 119.950 0.085 0.000 2.118 296 F HA -0.031 4.376 4.527 -0.200 0.000 0.293 296 F C -0.519 175.373 175.800 0.155 0.000 1.102 296 F CA 0.250 58.367 58.000 0.194 0.000 1.247 296 F CB -0.692 38.418 39.000 0.183 0.000 1.017 296 F HN 0.068 nan 8.300 nan 0.000 0.475 297 P HA -0.222 nan 4.420 nan 0.000 0.218 297 P C 1.258 178.605 177.300 0.078 0.000 1.146 297 P CA 1.546 64.730 63.100 0.139 0.000 0.813 297 P CB -0.217 31.537 31.700 0.092 0.000 0.778 298 R N -0.462 120.075 120.500 0.061 0.000 2.055 298 R HA -0.037 4.183 4.340 -0.200 0.000 0.228 298 R C 2.125 178.365 176.300 -0.100 0.000 1.143 298 R CA 1.696 57.790 56.100 -0.008 0.000 0.945 298 R CB -0.776 29.522 30.300 -0.004 0.000 0.841 298 R HN 0.114 nan 8.270 nan 0.000 0.429 299 M N -0.360 119.120 119.600 -0.200 0.000 2.159 299 M HA -0.124 4.237 4.480 -0.200 0.000 0.263 299 M C 0.865 176.669 176.300 -0.828 0.000 1.063 299 M CA 1.819 56.755 55.300 -0.606 0.000 1.110 299 M CB 0.060 32.083 32.600 -0.962 0.000 1.374 299 M HN 0.163 nan 8.290 nan 0.000 0.411 300 F N -0.718 119.192 119.950 -0.067 0.000 2.729 300 F HA 0.477 4.883 4.527 -0.201 0.000 0.315 300 F C 0.941 176.721 175.800 -0.033 0.000 1.102 300 F CA -0.150 57.818 58.000 -0.053 0.000 1.204 300 F CB 0.102 39.051 39.000 -0.085 0.000 1.052 300 F HN 0.168 nan 8.300 nan 0.000 0.551 301 G N 1.138 109.993 108.800 0.092 0.000 2.767 301 G HA2 -0.190 3.650 3.960 -0.200 0.000 0.686 301 G HA3 -0.190 3.650 3.960 -0.200 0.000 0.686 301 G C 0.566 175.508 174.900 0.070 0.000 1.213 301 G CA -0.494 44.644 45.100 0.064 0.000 0.803 301 G HN 0.104 nan 8.290 nan 0.000 0.603 302 E N 0.543 120.771 120.200 0.046 0.000 2.136 302 E HA -0.216 4.014 4.350 -0.200 0.000 0.202 302 E C 2.198 178.811 176.600 0.021 0.000 1.019 302 E CA 1.710 58.131 56.400 0.036 0.000 0.819 302 E CB -0.056 29.657 29.700 0.021 0.000 0.739 302 E HN 0.696 nan 8.360 nan 0.000 0.458 303 E N 0.404 120.613 120.200 0.015 0.000 2.048 303 E HA -0.166 4.064 4.350 -0.200 0.000 0.202 303 E C 2.279 178.864 176.600 -0.025 0.000 1.021 303 E CA 1.089 57.488 56.400 -0.002 0.000 0.825 303 E CB -0.232 29.472 29.700 0.006 0.000 0.756 303 E HN 0.103 nan 8.360 nan 0.000 0.454 304 V N 0.753 120.654 119.914 -0.023 0.000 2.323 304 V HA -0.205 3.796 4.120 -0.200 0.000 0.244 304 V C 2.414 178.403 176.094 -0.174 0.000 1.041 304 V CA 1.607 63.840 62.300 -0.112 0.000 1.025 304 V CB -0.458 31.306 31.823 -0.097 0.000 0.656 304 V HN 0.203 nan 8.190 nan 0.000 0.451 305 S N 1.264 116.928 115.700 -0.060 0.000 2.404 305 S HA -0.314 4.036 4.470 -0.200 0.000 0.230 305 S C 2.229 176.839 174.600 0.017 0.000 1.046 305 S CA 2.280 60.500 58.200 0.034 0.000 1.135 305 S CB -0.823 62.480 63.200 0.173 0.000 1.056 305 S HN 0.821 nan 8.310 nan 0.000 0.426 306 S N 2.174 117.881 115.700 0.013 0.000 2.392 306 S HA -0.277 4.073 4.470 -0.200 0.000 0.232 306 S C 1.817 176.413 174.600 -0.008 0.000 1.041 306 S CA 1.653 59.857 58.200 0.006 0.000 1.026 306 S CB -0.546 62.648 63.200 -0.010 0.000 0.845 306 S HN 0.535 nan 8.310 nan 0.000 0.465 307 R N 1.081 121.541 120.500 -0.066 0.000 2.062 307 R HA -0.047 4.173 4.340 -0.200 0.000 0.231 307 R C 2.544 178.787 176.300 -0.096 0.000 1.136 307 R CA 1.772 57.820 56.100 -0.087 0.000 0.948 307 R CB -0.554 29.667 30.300 -0.131 0.000 0.845 307 R HN 0.518 nan 8.270 nan 0.000 0.430 308 V N -1.595 118.183 119.914 -0.226 0.000 2.453 308 V HA -0.063 3.937 4.120 -0.200 0.000 0.247 308 V C 2.099 178.143 176.094 -0.083 0.000 1.048 308 V CA 1.361 63.497 62.300 -0.274 0.000 1.049 308 V CB -0.436 30.961 31.823 -0.710 0.000 0.672 308 V HN 0.119 nan 8.190 nan 0.000 0.457 309 V N 1.039 120.948 119.914 -0.007 0.000 2.594 309 V HA -0.238 3.762 4.120 -0.200 0.000 0.253 309 V C 2.597 178.657 176.094 -0.057 0.000 1.069 309 V CA 2.540 64.822 62.300 -0.030 0.000 1.082 309 V CB -1.342 30.475 31.823 -0.011 0.000 0.680 309 V HN 0.799 nan 8.190 nan 0.000 0.469 310 H N 0.776 119.794 119.070 -0.088 0.000 2.363 310 H HA -0.023 4.414 4.556 -0.199 0.000 0.301 310 H C 2.182 177.460 175.328 -0.084 0.000 1.074 310 H CA 1.727 57.726 56.048 -0.082 0.000 1.354 310 H CB -0.121 29.597 29.762 -0.073 0.000 1.397 310 H HN 0.337 nan 8.280 nan 0.000 0.516 311 A N 0.676 123.472 122.820 -0.039 0.000 1.902 311 A HA -0.089 4.111 4.320 -0.200 0.000 0.217 311 A C 2.523 180.032 177.584 -0.124 0.000 1.181 311 A CA 1.544 53.535 52.037 -0.077 0.000 0.623 311 A CB -0.765 18.211 19.000 -0.039 0.000 0.818 311 A HN 0.511 nan 8.150 nan 0.000 0.443 312 I N -0.540 119.970 120.570 -0.101 0.000 2.142 312 I HA -0.268 3.782 4.170 -0.200 0.000 0.240 312 I C 2.427 178.485 176.117 -0.098 0.000 1.078 312 I CA 1.612 62.869 61.300 -0.071 0.000 1.343 312 I CB -0.309 37.627 38.000 -0.108 0.000 1.046 312 I HN 0.286 nan 8.210 nan 0.000 0.405 313 K N 0.299 120.584 120.400 -0.192 0.000 2.218 313 K HA -0.268 3.932 4.320 -0.200 0.000 0.205 313 K C 1.999 178.493 176.600 -0.177 0.000 1.046 313 K CA 1.543 57.714 56.287 -0.193 0.000 0.933 313 K CB -0.167 32.202 32.500 -0.219 0.000 0.728 313 K HN 0.397 nan 8.250 nan 0.000 0.454 314 E N 0.557 120.607 120.200 -0.251 0.000 2.072 314 E HA -0.132 4.098 4.350 -0.200 0.000 0.190 314 E C 1.906 178.376 176.600 -0.216 0.000 0.982 314 E CA 0.843 57.100 56.400 -0.240 0.000 0.803 314 E CB 0.001 29.541 29.700 -0.268 0.000 0.755 314 E HN 0.292 nan 8.360 nan 0.000 0.453 315 A N 0.064 122.729 122.820 -0.258 0.000 1.969 315 A HA -0.095 4.105 4.320 -0.200 0.000 0.218 315 A C 1.653 178.780 177.584 -0.762 0.000 1.169 315 A CA 0.806 52.539 52.037 -0.505 0.000 0.635 315 A CB -0.551 18.103 19.000 -0.576 0.000 0.810 315 A HN 0.339 nan 8.150 nan 0.000 0.445 316 F N -0.336 119.274 119.950 -0.567 0.000 2.789 316 F HA 0.293 4.700 4.527 -0.201 0.000 0.300 316 F C 1.775 177.446 175.800 -0.216 0.000 1.132 316 F CA 0.436 58.198 58.000 -0.397 0.000 1.404 316 F CB -0.160 38.677 39.000 -0.271 0.000 1.114 316 F HN 0.336 nan 8.300 nan 0.000 0.584 317 G N 1.557 110.310 108.800 -0.078 0.000 2.314 317 G HA2 -0.144 3.696 3.960 -0.200 0.000 0.292 317 G HA3 -0.144 3.696 3.960 -0.200 0.000 0.292 317 G C -0.210 174.677 174.900 -0.022 0.000 1.059 317 G CA 0.232 45.297 45.100 -0.058 0.000 0.982 317 G HN 0.490 nan 8.290 nan 0.000 0.505 318 V N -1.878 118.014 119.914 -0.036 0.000 2.715 318 V HA 0.979 4.979 4.120 -0.200 0.000 0.310 318 V C 0.201 176.260 176.094 -0.058 0.000 1.054 318 V CA -0.930 61.349 62.300 -0.035 0.000 0.928 318 V CB 2.285 34.089 31.823 -0.033 0.000 1.007 318 V HN 1.390 nan 8.190 nan 0.000 0.437 319 L N 0.000 121.199 121.223 -0.040 0.000 2.949 319 L HA 0.000 4.220 4.340 -0.200 0.000 0.249 319 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 319 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502