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 1m1j_1_E DATA FIRST_RESID 63 DATA SEQUENCE IYPDAGGCKH PLDELGVLCP TGCELQTTLL KQEKTVKPVL RDLKDRVAKF DATA SEQUENCE SDTSTTMYQY VNMIDNKLVK TQKQRKDNDI ILSEYNTEME LHYNYIKDNL DATA SEQUENCE DNNIPSSLRV LRAVIDSLHK KIQKLENAIA TQTDYCRSPC VAScNIPVVS DATA SEQUENCE GREcEDIYRK GGETSEMYII QPDPFTTPYR VYcDMETDNG GWTLIQNRQD DATA SEQUENCE GSVNFGRAWD EYKRGFGNIA KSGGKKYcDT PGEYWLGNDK ISQLTKIGPT DATA SEQUENCE KVLIEMEDWN GDKVSALYGG FTIHNEGNKY QLSVSNYKGN AGNALMEGAS DATA SEQUENCE QLYGENRTMT IHNGMYFSTY DRDNDGWLTT DPRKQcSKED GGGWWYNRcH DATA SEQUENCE AANPNGRYYW GGTYSWDMAK HGTDDGIVWM NWKGSWYSMK KMSMKIKPYF DATA SEQUENCE P 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 I HA 0.000 nan 4.170 nan 0.000 0.288 63 I C 0.000 175.989 176.117 -0.213 0.000 1.063 63 I CA 0.000 61.305 61.300 0.008 0.000 1.566 63 I CB 0.000 37.989 38.000 -0.018 0.000 1.214 64 Y N 1.445 121.745 120.300 0.000 0.000 2.705 64 Y HA 0.711 5.261 4.550 -0.000 0.000 0.332 64 Y C -1.647 174.253 175.900 0.000 0.000 1.157 64 Y CA -0.841 57.259 58.100 -0.000 0.000 1.091 64 Y CB 0.134 38.594 38.460 0.000 0.000 1.301 64 Y HN 0.545 nan 8.280 nan 0.000 0.488 65 P HA -0.010 nan 4.420 nan 0.000 0.198 65 P C -1.074 176.270 177.300 0.073 0.000 1.020 65 P CA 0.945 64.098 63.100 0.087 0.000 0.835 65 P CB 0.089 31.836 31.700 0.078 0.000 0.659 66 D N -0.932 119.506 120.400 0.063 0.000 7.320 66 D HA 0.159 4.799 4.640 -0.000 0.000 0.246 66 D C -0.658 175.660 176.300 0.030 0.000 2.057 66 D CA 1.264 55.288 54.000 0.041 0.000 1.893 66 D CB -1.337 39.487 40.800 0.041 0.000 0.755 66 D HN 0.740 nan 8.370 nan 0.000 0.463 67 A N 0.928 123.761 122.820 0.022 0.000 2.590 67 A HA 0.788 5.108 4.320 -0.000 0.000 0.296 67 A C 0.702 178.294 177.584 0.014 0.000 1.050 67 A CA 0.586 52.634 52.037 0.017 0.000 0.697 67 A CB 1.573 20.583 19.000 0.016 0.000 1.277 67 A HN 1.686 nan 8.150 nan 0.000 0.411 68 G N -0.299 108.508 108.800 0.011 0.000 2.159 68 G HA2 0.386 4.346 3.960 -0.000 0.000 0.170 68 G HA3 0.386 4.346 3.960 -0.000 0.000 0.170 68 G C 0.787 175.693 174.900 0.010 0.000 1.007 68 G CA 0.476 45.581 45.100 0.009 0.000 0.672 68 G HN 2.145 nan 8.290 nan 0.000 0.507 69 G N -1.173 107.634 108.800 0.011 0.000 2.667 69 G HA2 0.854 4.814 3.960 -0.000 0.000 0.310 69 G HA3 0.854 4.814 3.960 -0.000 0.000 0.310 69 G C 0.040 174.946 174.900 0.011 0.000 1.259 69 G CA -0.032 45.076 45.100 0.013 0.000 1.019 69 G HN 1.735 nan 8.290 nan 0.000 0.496 70 C N -1.681 117.628 119.300 0.016 0.000 3.239 70 C HA 0.787 5.247 4.460 -0.000 0.000 0.317 70 C C -0.701 174.303 174.990 0.023 0.000 1.310 70 C CA -1.470 57.554 59.018 0.011 0.000 1.371 70 C CB 1.068 28.807 27.740 -0.002 0.000 1.714 70 C HN 0.723 nan 8.230 nan 0.000 0.473 71 K N 1.175 121.586 120.400 0.018 0.000 2.156 71 K HA 0.374 4.694 4.320 -0.000 0.000 0.271 71 K C -0.357 176.269 176.600 0.043 0.000 0.995 71 K CA -0.267 56.043 56.287 0.038 0.000 0.890 71 K CB 0.574 33.090 32.500 0.027 0.000 1.073 71 K HN 0.816 nan 8.250 nan 0.000 0.454 72 H N 4.493 123.563 119.070 0.001 0.000 2.525 72 H HA 0.116 4.671 4.556 -0.000 0.000 0.339 72 H C -1.703 173.625 175.328 0.000 0.000 1.109 72 H CA -1.856 54.192 56.048 0.000 0.000 1.352 72 H CB 1.556 31.318 29.762 0.000 0.000 1.461 72 H HN 0.427 nan 8.280 nan 0.000 0.533 73 P HA -0.042 nan 4.420 nan 0.000 0.236 73 P C -0.147 177.258 177.300 0.175 0.000 1.172 73 P CA 0.719 63.870 63.100 0.085 0.000 0.759 73 P CB 0.155 31.853 31.700 -0.003 0.000 0.843 74 L N 0.632 122.034 121.223 0.298 0.000 2.356 74 L HA 0.253 4.593 4.340 -0.000 0.000 0.264 74 L C 1.493 178.399 176.870 0.060 0.000 1.029 74 L CA -0.537 54.376 54.840 0.123 0.000 0.897 74 L CB 0.968 43.039 42.059 0.020 0.000 1.256 74 L HN -0.199 nan 8.230 nan 0.000 0.444 75 D N 1.809 122.238 120.400 0.047 0.000 2.244 75 D HA -0.296 4.344 4.640 -0.000 0.000 0.197 75 D C 1.538 177.844 176.300 0.009 0.000 1.006 75 D CA 1.939 55.956 54.000 0.029 0.000 0.888 75 D CB 0.494 41.306 40.800 0.020 0.000 0.912 75 D HN 0.752 nan 8.370 nan 0.000 0.452 76 E N -0.021 120.174 120.200 -0.008 0.000 2.023 76 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 76 E C 2.606 179.184 176.600 -0.037 0.000 1.003 76 E CA 0.913 57.298 56.400 -0.026 0.000 0.809 76 E CB -0.228 29.449 29.700 -0.039 0.000 0.755 76 E HN 0.335 nan 8.360 nan 0.000 0.449 77 L N 0.130 121.310 121.223 -0.071 0.000 2.189 77 L HA -0.127 4.213 4.340 -0.000 0.000 0.214 77 L C 1.717 178.575 176.870 -0.020 0.000 1.097 77 L CA 0.842 55.634 54.840 -0.080 0.000 0.764 77 L CB -1.101 40.845 42.059 -0.188 0.000 0.900 77 L HN 0.560 nan 8.230 nan 0.000 0.436 78 G N -0.608 108.196 108.800 0.006 0.000 2.509 78 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.259 78 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.259 78 G C -0.311 174.614 174.900 0.041 0.000 1.169 78 G CA -0.285 44.827 45.100 0.020 0.000 0.953 78 G HN -0.013 nan 8.290 nan 0.000 0.563 79 V N 1.897 121.830 119.914 0.031 0.000 2.370 79 V HA 0.564 4.684 4.120 -0.000 0.000 0.283 79 V C 0.944 177.058 176.094 0.033 0.000 1.023 79 V CA -0.505 61.816 62.300 0.035 0.000 0.857 79 V CB 0.986 32.823 31.823 0.024 0.000 0.985 79 V HN 0.664 nan 8.190 nan 0.000 0.443 80 L N 3.801 125.051 121.223 0.045 0.000 2.439 80 L HA 0.602 4.942 4.340 -0.000 0.000 0.261 80 L C -0.146 176.740 176.870 0.026 0.000 1.153 80 L CA -0.153 54.710 54.840 0.039 0.000 0.808 80 L CB 0.959 43.054 42.059 0.060 0.000 1.126 80 L HN 0.605 nan 8.230 nan 0.000 0.460 81 C N 0.049 119.361 119.300 0.020 0.000 3.171 81 C HA 0.481 4.941 4.460 -0.000 0.000 0.308 81 C C -2.223 172.775 174.990 0.012 0.000 1.334 81 C CA -1.115 57.912 59.018 0.014 0.000 1.473 81 C CB 1.576 29.322 27.740 0.010 0.000 1.866 81 C HN 0.599 nan 8.230 nan 0.000 0.465 82 P HA 0.097 nan 4.420 nan 0.000 0.264 82 P C 0.123 177.427 177.300 0.007 0.000 1.173 82 P CA 0.685 63.790 63.100 0.008 0.000 0.761 82 P CB 0.297 32.001 31.700 0.007 0.000 0.794 83 T N 1.364 115.922 114.554 0.007 0.000 2.689 83 T HA 0.220 4.570 4.350 -0.000 0.000 0.308 83 T C 1.722 176.424 174.700 0.003 0.000 1.021 83 T CA 0.357 62.460 62.100 0.005 0.000 0.973 83 T CB 0.300 69.171 68.868 0.006 0.000 1.113 83 T HN 0.556 nan 8.240 nan 0.000 0.522 84 G N -1.222 107.579 108.800 0.002 0.000 2.777 84 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.211 84 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.211 84 G C 1.485 176.386 174.900 0.001 0.000 1.149 84 G CA 0.079 45.180 45.100 0.001 0.000 0.785 84 G HN 0.704 nan 8.290 nan 0.000 0.536 85 C N -0.449 118.852 119.300 0.002 0.000 2.524 85 C HA 0.183 4.643 4.460 -0.000 0.000 0.284 85 C C 2.536 177.527 174.990 0.002 0.000 1.346 85 C CA 0.571 59.590 59.018 0.002 0.000 1.739 85 C CB 0.338 28.080 27.740 0.002 0.000 2.119 85 C HN 0.496 nan 8.230 nan 0.000 0.501 86 E N 1.207 121.409 120.200 0.003 0.000 2.160 86 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 86 E C 1.857 178.459 176.600 0.003 0.000 0.991 86 E CA 1.242 57.644 56.400 0.004 0.000 0.810 86 E CB -0.294 29.409 29.700 0.005 0.000 0.742 86 E HN 0.586 nan 8.360 nan 0.000 0.466 87 L N -0.359 120.865 121.223 0.003 0.000 2.249 87 L HA 0.053 4.393 4.340 -0.000 0.000 0.207 87 L C 2.471 179.342 176.870 0.002 0.000 1.090 87 L CA 0.661 55.503 54.840 0.003 0.000 0.802 87 L CB -0.239 41.821 42.059 0.002 0.000 0.947 87 L HN 0.179 nan 8.230 nan 0.000 0.453 88 Q N -0.370 119.430 119.800 0.002 0.000 2.500 88 Q HA -0.123 4.217 4.340 -0.000 0.000 0.213 88 Q C 1.331 177.332 176.000 0.001 0.000 0.974 88 Q CA 1.259 57.062 55.803 0.001 0.000 0.918 88 Q CB 0.217 28.956 28.738 0.001 0.000 0.980 88 Q HN 0.370 nan 8.270 nan 0.000 0.505 89 T N -1.117 113.438 114.554 0.002 0.000 3.087 89 T HA 0.018 4.368 4.350 -0.000 0.000 0.237 89 T C 1.031 175.732 174.700 0.002 0.000 0.990 89 T CA 0.845 62.946 62.100 0.002 0.000 1.160 89 T CB 0.099 68.968 68.868 0.002 0.000 0.923 89 T HN 0.138 nan 8.240 nan 0.000 0.442 90 T N 2.653 117.208 114.554 0.003 0.000 3.745 90 T HA 0.265 4.615 4.350 -0.000 0.000 0.253 90 T C 0.961 175.663 174.700 0.003 0.000 1.088 90 T CA 0.414 62.516 62.100 0.003 0.000 0.969 90 T CB -0.470 68.400 68.868 0.004 0.000 1.075 90 T HN 0.206 nan 8.240 nan 0.000 0.608 91 L N -1.099 120.126 121.223 0.003 0.000 2.126 91 L HA 0.286 4.626 4.340 -0.000 0.000 0.236 91 L C 1.254 178.126 176.870 0.002 0.000 1.151 91 L CA 0.079 54.921 54.840 0.003 0.000 1.286 91 L CB -0.220 41.840 42.059 0.003 0.000 2.572 91 L HN 0.129 nan 8.230 nan 0.000 0.535 92 L N 1.176 122.400 121.223 0.002 0.000 2.465 92 L HA -0.009 4.331 4.340 -0.000 0.000 0.224 92 L C 2.090 178.960 176.870 0.001 0.000 1.145 92 L CA 1.466 56.307 54.840 0.001 0.000 0.834 92 L CB -0.447 41.612 42.059 0.001 0.000 0.944 92 L HN 0.136 nan 8.230 nan 0.000 0.451 93 K N -0.654 119.747 120.400 0.001 0.000 2.128 93 K HA 0.065 4.385 4.320 -0.000 0.000 0.202 93 K C 1.636 178.237 176.600 0.001 0.000 1.050 93 K CA 0.816 57.103 56.287 0.001 0.000 0.966 93 K CB -0.223 32.278 32.500 0.001 0.000 0.759 93 K HN 0.476 nan 8.250 nan 0.000 0.454 94 Q N 0.885 120.686 119.800 0.001 0.000 2.491 94 Q HA -0.091 4.249 4.340 -0.000 0.000 0.214 94 Q C 1.199 177.200 176.000 0.001 0.000 0.970 94 Q CA 0.491 56.294 55.803 0.001 0.000 0.960 94 Q CB 0.200 28.939 28.738 0.002 0.000 0.996 94 Q HN 0.217 nan 8.270 nan 0.000 0.524 95 E N 1.242 121.442 120.200 0.001 0.000 2.057 95 E HA -0.044 4.306 4.350 -0.000 0.000 0.191 95 E C 0.983 177.583 176.600 0.000 0.000 0.959 95 E CA 0.858 57.259 56.400 0.001 0.000 0.828 95 E CB 0.351 30.052 29.700 0.001 0.000 0.800 95 E HN -0.116 nan 8.360 nan 0.000 0.460 96 K N 0.386 120.786 120.400 0.000 0.000 2.522 96 K HA 0.141 4.461 4.320 -0.000 0.000 0.194 96 K C 0.926 177.526 176.600 -0.001 0.000 1.026 96 K CA 0.349 56.636 56.287 -0.000 0.000 1.119 96 K CB 0.265 32.764 32.500 -0.000 0.000 0.856 96 K HN 0.165 nan 8.250 nan 0.000 0.513 97 T N -0.320 114.233 114.554 -0.001 0.000 3.082 97 T HA 0.014 4.364 4.350 -0.000 0.000 0.235 97 T C 1.575 176.274 174.700 -0.002 0.000 0.991 97 T CA 0.339 62.438 62.100 -0.001 0.000 1.220 97 T CB 0.183 69.050 68.868 -0.001 0.000 0.909 97 T HN -0.134 nan 8.240 nan 0.000 0.424 98 V N 2.379 122.292 119.914 -0.001 0.000 3.510 98 V HA 0.047 4.167 4.120 -0.000 0.000 0.270 98 V C 2.179 178.273 176.094 -0.001 0.000 1.201 98 V CA 0.868 63.168 62.300 -0.001 0.000 1.166 98 V CB -0.650 31.173 31.823 -0.001 0.000 0.825 98 V HN 0.251 nan 8.190 nan 0.000 0.484 99 K N 0.950 121.350 120.400 -0.001 0.000 2.005 99 K HA 0.017 4.337 4.320 -0.000 0.000 0.206 99 K C -0.052 176.547 176.600 -0.001 0.000 1.044 99 K CA 1.326 57.612 56.287 -0.000 0.000 0.942 99 K CB -1.342 31.158 32.500 0.000 0.000 0.727 99 K HN 0.371 nan 8.250 nan 0.000 0.439 100 P HA -0.050 nan 4.420 nan 0.000 0.216 100 P C 1.491 178.790 177.300 -0.002 0.000 1.153 100 P CA 0.731 63.830 63.100 -0.001 0.000 0.844 100 P CB 0.085 31.784 31.700 -0.002 0.000 0.787 101 V N -0.450 119.462 119.914 -0.003 0.000 2.660 101 V HA -0.193 3.927 4.120 -0.000 0.000 0.257 101 V C 1.846 177.937 176.094 -0.005 0.000 1.088 101 V CA 1.566 63.863 62.300 -0.005 0.000 1.106 101 V CB -1.049 30.771 31.823 -0.006 0.000 0.686 101 V HN 0.162 nan 8.190 nan 0.000 0.481 102 L N -1.145 120.077 121.223 -0.003 0.000 2.818 102 L HA 0.257 4.597 4.340 -0.000 0.000 0.243 102 L C 2.001 178.871 176.870 0.000 0.000 1.185 102 L CA 0.163 55.002 54.840 -0.002 0.000 0.988 102 L CB -0.094 41.965 42.059 -0.001 0.000 1.292 102 L HN 0.202 nan 8.230 nan 0.000 0.519 103 R N -0.580 119.920 120.500 -0.000 0.000 2.194 103 R HA 0.091 4.431 4.340 -0.000 0.000 0.194 103 R C -0.055 176.246 176.300 0.002 0.000 0.985 103 R CA 0.207 56.308 56.100 0.002 0.000 1.104 103 R CB 0.542 30.843 30.300 0.001 0.000 1.092 103 R HN 0.104 nan 8.270 nan 0.000 0.555 104 D N 0.524 120.923 120.400 -0.001 0.000 3.163 104 D HA 0.151 4.791 4.640 -0.000 0.000 0.284 104 D C -0.007 176.289 176.300 -0.007 0.000 1.368 104 D CA 0.198 54.197 54.000 -0.002 0.000 0.895 104 D CB 1.067 41.865 40.800 -0.003 0.000 1.061 104 D HN -0.009 nan 8.370 nan 0.000 0.496 105 L N -0.531 120.689 121.223 -0.005 0.000 4.747 105 L HA 0.135 4.474 4.340 -0.000 0.000 0.474 105 L C 0.967 177.836 176.870 -0.002 0.000 0.968 105 L CA 0.446 55.279 54.840 -0.011 0.000 1.822 105 L CB 0.392 42.444 42.059 -0.013 0.000 1.767 105 L HN -0.164 nan 8.230 nan 0.000 0.617 106 K N -0.374 120.029 120.400 0.005 0.000 2.365 106 K HA 0.160 4.480 4.320 -0.000 0.000 0.195 106 K C 0.985 177.595 176.600 0.018 0.000 1.079 106 K CA 1.284 57.577 56.287 0.011 0.000 0.979 106 K CB 0.722 33.226 32.500 0.008 0.000 0.929 106 K HN 0.356 nan 8.250 nan 0.000 0.523 107 D N 0.125 120.535 120.400 0.016 0.000 2.277 107 D HA 0.050 4.690 4.640 -0.000 0.000 0.209 107 D C 0.991 177.311 176.300 0.033 0.000 0.970 107 D CA 0.513 54.526 54.000 0.022 0.000 0.874 107 D CB 0.406 41.215 40.800 0.016 0.000 0.982 107 D HN -0.010 nan 8.370 nan 0.000 0.504 108 R N -0.239 120.275 120.500 0.023 0.000 2.423 108 R HA 0.174 4.514 4.340 -0.000 0.000 0.248 108 R C 0.078 176.397 176.300 0.031 0.000 1.019 108 R CA 0.106 56.220 56.100 0.023 0.000 1.119 108 R CB 0.806 31.100 30.300 -0.010 0.000 1.176 108 R HN 0.143 nan 8.270 nan 0.000 0.526 109 V N -1.569 118.385 119.914 0.067 0.000 3.509 109 V HA 0.158 4.278 4.120 -0.000 0.000 0.286 109 V C 0.901 177.072 176.094 0.129 0.000 1.618 109 V CA 0.498 62.865 62.300 0.112 0.000 1.088 109 V CB 1.173 33.027 31.823 0.053 0.000 0.909 109 V HN 0.270 nan 8.190 nan 0.000 0.429 110 A N 1.457 124.332 122.820 0.093 0.000 1.944 110 A HA 0.099 4.419 4.320 -0.000 0.000 0.207 110 A C 1.866 179.486 177.584 0.060 0.000 1.265 110 A CA 1.000 53.074 52.037 0.061 0.000 0.712 110 A CB 0.006 19.028 19.000 0.036 0.000 0.915 110 A HN 0.532 nan 8.150 nan 0.000 0.470 111 K N -1.469 118.977 120.400 0.076 0.000 2.487 111 K HA 0.191 4.511 4.320 -0.000 0.000 0.192 111 K C 1.076 177.737 176.600 0.101 0.000 1.027 111 K CA 0.712 57.037 56.287 0.063 0.000 1.054 111 K CB -0.184 32.349 32.500 0.055 0.000 0.824 111 K HN 0.393 nan 8.250 nan 0.000 0.510 112 F N 0.387 120.330 119.950 -0.011 0.000 2.602 112 F HA 0.199 4.726 4.527 -0.000 0.000 0.284 112 F C 2.133 177.924 175.800 -0.014 0.000 1.111 112 F CA 0.011 58.004 58.000 -0.011 0.000 1.405 112 F CB 0.307 39.302 39.000 -0.008 0.000 1.121 112 F HN 0.049 nan 8.300 nan 0.000 0.603 113 S N 0.569 116.255 115.700 -0.024 0.000 2.383 113 S HA -0.185 4.285 4.470 -0.000 0.000 0.227 113 S C 1.933 176.421 174.600 -0.187 0.000 1.026 113 S CA 1.771 59.901 58.200 -0.118 0.000 0.981 113 S CB -0.685 62.521 63.200 0.011 0.000 0.818 113 S HN 0.712 nan 8.310 nan 0.000 0.472 114 D N -0.108 120.214 120.400 -0.130 0.000 2.149 114 D HA -0.072 4.568 4.640 -0.000 0.000 0.201 114 D C 1.824 178.021 176.300 -0.172 0.000 0.972 114 D CA 1.341 55.269 54.000 -0.121 0.000 0.835 114 D CB -1.158 39.599 40.800 -0.072 0.000 0.966 114 D HN 0.311 nan 8.370 nan 0.000 0.476 115 T N 0.464 114.890 114.554 -0.213 0.000 2.674 115 T HA -0.172 4.178 4.350 -0.000 0.000 0.265 115 T C 1.932 176.456 174.700 -0.295 0.000 1.039 115 T CA 2.001 63.964 62.100 -0.229 0.000 1.150 115 T CB -0.487 68.261 68.868 -0.201 0.000 0.864 115 T HN 0.232 nan 8.240 nan 0.000 0.427 116 S N -0.128 115.280 115.700 -0.487 0.000 2.500 116 S HA -0.096 4.374 4.470 -0.000 0.000 0.239 116 S C 1.847 176.326 174.600 -0.201 0.000 0.989 116 S CA 1.417 59.370 58.200 -0.412 0.000 0.951 116 S CB -0.430 62.388 63.200 -0.637 0.000 0.759 116 S HN 0.528 nan 8.310 nan 0.000 0.523 117 T N 0.142 114.587 114.554 -0.182 0.000 3.021 117 T HA 0.052 4.402 4.350 -0.000 0.000 0.245 117 T C 1.776 176.427 174.700 -0.081 0.000 1.028 117 T CA 1.120 63.164 62.100 -0.093 0.000 1.139 117 T CB -0.419 68.387 68.868 -0.103 0.000 0.884 117 T HN 0.365 nan 8.240 nan 0.000 0.457 118 T N 2.022 116.473 114.554 -0.172 0.000 3.035 118 T HA 0.059 4.409 4.350 -0.000 0.000 0.268 118 T C 1.741 176.201 174.700 -0.399 0.000 1.109 118 T CA 0.709 62.630 62.100 -0.298 0.000 1.119 118 T CB -0.194 68.498 68.868 -0.293 0.000 0.900 118 T HN 0.104 nan 8.240 nan 0.000 0.503 119 M N 0.039 119.513 119.600 -0.209 0.000 2.476 119 M HA 0.232 4.712 4.480 -0.000 0.000 0.262 119 M C 1.567 177.849 176.300 -0.030 0.000 1.111 119 M CA 0.750 55.977 55.300 -0.122 0.000 1.127 119 M CB -0.327 32.229 32.600 -0.074 0.000 1.376 119 M HN 0.270 nan 8.290 nan 0.000 0.465 120 Y N 0.859 121.089 120.300 -0.116 0.000 2.337 120 Y HA -0.129 4.421 4.550 -0.000 0.000 0.293 120 Y C 2.187 178.070 175.900 -0.028 0.000 1.123 120 Y CA 2.043 60.108 58.100 -0.059 0.000 1.201 120 Y CB -0.269 38.151 38.460 -0.067 0.000 1.011 120 Y HN 0.540 nan 8.280 nan 0.000 0.545 121 Q N -1.615 118.153 119.800 -0.053 0.000 2.167 121 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 121 Q C 1.533 177.575 176.000 0.071 0.000 0.970 121 Q CA 1.774 57.548 55.803 -0.048 0.000 0.855 121 Q CB -0.902 27.818 28.738 -0.030 0.000 0.911 121 Q HN 0.671 nan 8.270 nan 0.000 0.438 122 Y N 0.460 120.696 120.300 -0.107 0.000 2.314 122 Y HA 0.005 4.555 4.550 -0.000 0.000 0.294 122 Y C 2.079 177.904 175.900 -0.124 0.000 1.119 122 Y CA 0.109 58.153 58.100 -0.093 0.000 1.179 122 Y CB 0.669 39.095 38.460 -0.056 0.000 1.025 122 Y HN -0.034 nan 8.280 nan 0.000 0.541 123 V N 0.590 120.508 119.914 0.007 0.000 3.541 123 V HA -0.201 3.919 4.120 -0.000 0.000 0.272 123 V C 1.069 177.065 176.094 -0.164 0.000 1.215 123 V CA 1.491 63.748 62.300 -0.071 0.000 1.176 123 V CB -0.959 30.821 31.823 -0.072 0.000 0.854 123 V HN 0.465 nan 8.190 nan 0.000 0.496 124 N N -0.821 117.757 118.700 -0.203 0.000 2.557 124 N HA 0.043 4.783 4.740 -0.000 0.000 0.217 124 N C 1.831 177.278 175.510 -0.105 0.000 1.062 124 N CA -0.029 52.890 53.050 -0.218 0.000 0.863 124 N CB 0.083 38.346 38.487 -0.374 0.000 1.390 124 N HN 0.279 nan 8.380 nan 0.000 0.445 125 M N 1.078 120.642 119.600 -0.060 0.000 2.446 125 M HA -0.042 4.438 4.480 -0.000 0.000 0.263 125 M C 0.777 177.042 176.300 -0.058 0.000 1.066 125 M CA 1.101 56.378 55.300 -0.038 0.000 1.087 125 M CB -0.120 32.478 32.600 -0.004 0.000 1.406 125 M HN 0.205 nan 8.290 nan 0.000 0.459 126 I N -0.202 120.332 120.570 -0.059 0.000 3.462 126 I HA -0.089 4.081 4.170 -0.000 0.000 0.290 126 I C 1.936 178.024 176.117 -0.050 0.000 1.236 126 I CA 0.814 62.079 61.300 -0.058 0.000 1.418 126 I CB -0.973 36.997 38.000 -0.050 0.000 1.102 126 I HN 0.316 nan 8.210 nan 0.000 0.441 127 D N 0.819 121.185 120.400 -0.057 0.000 2.323 127 D HA -0.126 4.514 4.640 -0.000 0.000 0.209 127 D C 1.500 177.776 176.300 -0.040 0.000 0.973 127 D CA 0.511 54.481 54.000 -0.049 0.000 0.874 127 D CB 0.322 41.083 40.800 -0.064 0.000 0.930 127 D HN 0.230 nan 8.370 nan 0.000 0.521 128 N N 0.885 119.559 118.700 -0.042 0.000 2.135 128 N HA -0.109 4.631 4.740 -0.000 0.000 0.186 128 N C 1.706 177.198 175.510 -0.029 0.000 1.027 128 N CA 0.890 53.920 53.050 -0.032 0.000 0.849 128 N CB -0.028 38.440 38.487 -0.032 0.000 1.002 128 N HN 0.107 nan 8.380 nan 0.000 0.425 129 K N 1.268 121.648 120.400 -0.033 0.000 2.032 129 K HA 0.043 4.363 4.320 -0.000 0.000 0.209 129 K C 1.652 178.237 176.600 -0.025 0.000 1.048 129 K CA 0.422 56.691 56.287 -0.030 0.000 0.927 129 K CB -0.447 32.031 32.500 -0.036 0.000 0.712 129 K HN 0.088 nan 8.250 nan 0.000 0.441 130 L N 0.890 122.098 121.223 -0.025 0.000 2.642 130 L HA -0.092 4.248 4.340 -0.000 0.000 0.236 130 L C 1.188 178.049 176.870 -0.016 0.000 1.169 130 L CA 1.180 56.008 54.840 -0.020 0.000 0.851 130 L CB -0.627 41.421 42.059 -0.019 0.000 0.968 130 L HN 0.030 nan 8.230 nan 0.000 0.453 131 V N -2.135 117.769 119.914 -0.017 0.000 3.219 131 V HA -0.015 4.105 4.120 -0.000 0.000 0.240 131 V C 2.150 178.237 176.094 -0.013 0.000 1.222 131 V CA 0.263 62.555 62.300 -0.013 0.000 1.181 131 V CB 0.195 32.010 31.823 -0.013 0.000 0.941 131 V HN 0.244 nan 8.190 nan 0.000 0.471 132 K N 0.809 121.200 120.400 -0.015 0.000 1.980 132 K HA -0.073 4.247 4.320 -0.000 0.000 0.208 132 K C 2.025 178.617 176.600 -0.015 0.000 1.043 132 K CA 1.824 58.102 56.287 -0.015 0.000 0.938 132 K CB -0.525 31.965 32.500 -0.018 0.000 0.724 132 K HN 0.321 nan 8.250 nan 0.000 0.438 133 T N 1.419 115.963 114.554 -0.017 0.000 3.052 133 T HA -0.151 4.199 4.350 -0.000 0.000 0.270 133 T C 1.651 176.343 174.700 -0.013 0.000 1.147 133 T CA 1.357 63.447 62.100 -0.016 0.000 1.089 133 T CB -0.101 68.756 68.868 -0.018 0.000 0.875 133 T HN 0.246 nan 8.240 nan 0.000 0.541 134 Q N 0.993 120.786 119.800 -0.012 0.000 2.373 134 Q HA 0.228 4.568 4.340 -0.000 0.000 0.210 134 Q C 1.991 177.987 176.000 -0.008 0.000 0.913 134 Q CA 1.006 56.804 55.803 -0.009 0.000 0.911 134 Q CB 0.038 28.770 28.738 -0.008 0.000 1.040 134 Q HN 0.379 nan 8.270 nan 0.000 0.521 135 K N -0.421 119.974 120.400 -0.008 0.000 2.108 135 K HA -0.075 4.245 4.320 -0.000 0.000 0.204 135 K C 2.016 178.611 176.600 -0.008 0.000 1.036 135 K CA 0.898 57.180 56.287 -0.007 0.000 0.965 135 K CB -0.007 32.489 32.500 -0.008 0.000 0.804 135 K HN 0.127 nan 8.250 nan 0.000 0.454 136 Q N 1.374 121.168 119.800 -0.010 0.000 2.325 136 Q HA -0.182 4.158 4.340 -0.000 0.000 0.211 136 Q C 1.800 177.793 176.000 -0.011 0.000 0.988 136 Q CA 1.633 57.429 55.803 -0.012 0.000 0.887 136 Q CB -0.089 28.641 28.738 -0.015 0.000 0.915 136 Q HN 0.275 nan 8.270 nan 0.000 0.440 137 R N -0.843 119.652 120.500 -0.010 0.000 2.128 137 R HA -0.012 4.328 4.340 -0.000 0.000 0.211 137 R C 1.874 178.171 176.300 -0.005 0.000 1.067 137 R CA 0.994 57.090 56.100 -0.008 0.000 1.010 137 R CB -0.008 30.287 30.300 -0.008 0.000 0.922 137 R HN 0.048 nan 8.270 nan 0.000 0.457 138 K N 1.080 121.478 120.400 -0.004 0.000 2.152 138 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 138 K C 1.088 177.687 176.600 -0.001 0.000 1.048 138 K CA 1.997 58.283 56.287 -0.002 0.000 0.933 138 K CB -0.038 32.461 32.500 -0.002 0.000 0.721 138 K HN 0.233 nan 8.250 nan 0.000 0.447 139 D N -0.223 120.176 120.400 -0.003 0.000 2.146 139 D HA -0.074 4.566 4.640 -0.000 0.000 0.209 139 D C 1.486 177.784 176.300 -0.002 0.000 0.973 139 D CA 0.692 54.691 54.000 -0.002 0.000 0.860 139 D CB -0.447 40.349 40.800 -0.006 0.000 1.015 139 D HN 0.172 nan 8.370 nan 0.000 0.465 140 N N 1.376 120.073 118.700 -0.007 0.000 2.247 140 N HA -0.150 4.590 4.740 -0.000 0.000 0.189 140 N C 1.159 176.669 175.510 -0.000 0.000 1.009 140 N CA 0.941 53.986 53.050 -0.009 0.000 0.872 140 N CB -0.181 38.298 38.487 -0.014 0.000 0.980 140 N HN 0.202 nan 8.380 nan 0.000 0.436 141 D N 0.325 120.728 120.400 0.003 0.000 2.123 141 D HA 0.027 4.667 4.640 -0.000 0.000 0.200 141 D C 2.047 178.358 176.300 0.018 0.000 0.976 141 D CA 0.506 54.512 54.000 0.010 0.000 0.831 141 D CB -0.060 40.744 40.800 0.007 0.000 0.974 141 D HN 0.297 nan 8.370 nan 0.000 0.469 142 I N 0.308 120.887 120.570 0.015 0.000 2.500 142 I HA -0.099 4.071 4.170 -0.000 0.000 0.252 142 I C 2.137 178.272 176.117 0.030 0.000 1.142 142 I CA 0.301 61.614 61.300 0.021 0.000 1.451 142 I CB 0.046 38.056 38.000 0.015 0.000 1.093 142 I HN -0.033 nan 8.210 nan 0.000 0.430 143 I N 0.793 121.377 120.570 0.023 0.000 2.208 143 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 143 I C 2.407 178.559 176.117 0.058 0.000 1.097 143 I CA 1.669 62.985 61.300 0.026 0.000 1.363 143 I CB -0.226 37.773 38.000 -0.002 0.000 1.051 143 I HN 0.228 nan 8.210 nan 0.000 0.413 144 L N -0.518 120.738 121.223 0.055 0.000 2.156 144 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 144 L C 2.723 179.669 176.870 0.127 0.000 1.095 144 L CA 0.914 55.816 54.840 0.104 0.000 0.770 144 L CB -0.478 41.620 42.059 0.065 0.000 0.914 144 L HN 0.231 nan 8.230 nan 0.000 0.439 145 S N 0.112 115.857 115.700 0.075 0.000 2.359 145 S HA -0.293 4.177 4.470 -0.000 0.000 0.224 145 S C 1.956 176.591 174.600 0.058 0.000 1.035 145 S CA 2.011 60.244 58.200 0.056 0.000 1.018 145 S CB -0.108 63.113 63.200 0.036 0.000 0.876 145 S HN 0.492 nan 8.310 nan 0.000 0.448 146 E N -1.251 118.990 120.200 0.068 0.000 2.150 146 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 146 E C 1.877 178.526 176.600 0.081 0.000 0.985 146 E CA 1.096 57.532 56.400 0.060 0.000 0.814 146 E CB -0.341 29.392 29.700 0.055 0.000 0.752 146 E HN 0.780 nan 8.360 nan 0.000 0.466 147 Y N 1.203 121.503 120.300 -0.000 0.000 2.352 147 Y HA -0.116 4.434 4.550 -0.000 0.000 0.292 147 Y C 1.932 177.837 175.900 0.009 0.000 1.136 147 Y CA 1.668 59.767 58.100 -0.001 0.000 1.227 147 Y CB -0.118 38.339 38.460 -0.005 0.000 0.991 147 Y HN 0.072 nan 8.280 nan 0.000 0.545 148 N N -0.868 117.805 118.700 -0.045 0.000 2.220 148 N HA -0.162 4.578 4.740 -0.000 0.000 0.182 148 N C 1.938 177.392 175.510 -0.093 0.000 1.023 148 N CA 1.634 54.617 53.050 -0.113 0.000 0.856 148 N CB -0.420 38.068 38.487 0.002 0.000 0.997 148 N HN 0.391 nan 8.380 nan 0.000 0.429 149 T N 0.785 115.319 114.554 -0.033 0.000 2.849 149 T HA -0.130 4.220 4.350 -0.000 0.000 0.270 149 T C 1.489 176.177 174.700 -0.021 0.000 1.066 149 T CA 1.138 63.230 62.100 -0.014 0.000 1.130 149 T CB -0.265 68.606 68.868 0.004 0.000 0.864 149 T HN 0.312 nan 8.240 nan 0.000 0.481 150 E N -0.255 119.913 120.200 -0.053 0.000 2.285 150 E HA -0.069 4.281 4.350 -0.000 0.000 0.194 150 E C 1.922 178.492 176.600 -0.050 0.000 0.997 150 E CA 0.613 56.983 56.400 -0.051 0.000 0.845 150 E CB -0.167 29.491 29.700 -0.070 0.000 0.782 150 E HN 0.459 nan 8.360 nan 0.000 0.491 151 M N 0.987 120.507 119.600 -0.133 0.000 2.492 151 M HA -0.024 4.456 4.480 -0.000 0.000 0.262 151 M C 1.491 177.818 176.300 0.045 0.000 1.090 151 M CA 0.900 56.142 55.300 -0.096 0.000 1.110 151 M CB 0.138 32.583 32.600 -0.258 0.000 1.407 151 M HN -0.038 nan 8.290 nan 0.000 0.470 152 E N 0.025 120.250 120.200 0.042 0.000 1.999 152 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 152 E C 1.919 178.596 176.600 0.128 0.000 0.995 152 E CA 1.022 57.479 56.400 0.095 0.000 0.825 152 E CB -1.022 28.710 29.700 0.054 0.000 0.777 152 E HN 0.319 nan 8.360 nan 0.000 0.459 153 L N 1.312 122.591 121.223 0.094 0.000 2.127 153 L HA -0.195 4.145 4.340 -0.000 0.000 0.211 153 L C 2.213 179.166 176.870 0.138 0.000 1.089 153 L CA 1.745 56.640 54.840 0.092 0.000 0.757 153 L CB -1.048 41.051 42.059 0.067 0.000 0.899 153 L HN 0.288 nan 8.230 nan 0.000 0.434 154 H N -2.359 116.749 119.070 0.062 0.000 2.551 154 H HA -0.146 4.410 4.556 -0.000 0.000 0.266 154 H C 1.621 177.062 175.328 0.187 0.000 0.977 154 H CA 1.018 57.112 56.048 0.078 0.000 1.163 154 H CB 0.144 29.917 29.762 0.019 0.000 1.381 154 H HN 0.354 nan 8.280 nan 0.000 0.581 155 Y N -0.017 120.246 120.300 -0.061 0.000 2.422 155 Y HA 0.122 4.672 4.550 -0.000 0.000 0.291 155 Y C 1.662 177.535 175.900 -0.047 0.000 1.144 155 Y CA 0.568 58.613 58.100 -0.092 0.000 1.208 155 Y CB -0.208 38.222 38.460 -0.051 0.000 1.195 155 Y HN 0.129 nan 8.280 nan 0.000 0.535 156 N N 0.131 118.750 118.700 -0.136 0.000 2.430 156 N HA -0.236 4.504 4.740 -0.000 0.000 0.186 156 N C 1.601 177.014 175.510 -0.162 0.000 1.032 156 N CA 1.426 54.343 53.050 -0.223 0.000 0.893 156 N CB -0.696 37.750 38.487 -0.069 0.000 0.957 156 N HN 0.547 nan 8.380 nan 0.000 0.442 157 Y N 1.868 122.058 120.300 -0.184 0.000 2.114 157 Y HA -0.022 4.528 4.550 -0.000 0.000 0.284 157 Y C 1.801 177.594 175.900 -0.178 0.000 1.143 157 Y CA 1.251 59.265 58.100 -0.143 0.000 1.135 157 Y CB -0.475 37.913 38.460 -0.119 0.000 0.980 157 Y HN -0.072 nan 8.280 nan 0.000 0.499 158 I N 0.982 121.308 120.570 -0.405 0.000 3.555 158 I HA -0.096 4.074 4.170 -0.000 0.000 0.304 158 I C 1.196 177.050 176.117 -0.438 0.000 1.246 158 I CA 0.904 61.926 61.300 -0.463 0.000 1.220 158 I CB -0.434 37.436 38.000 -0.216 0.000 1.001 158 I HN 0.337 nan 8.210 nan 0.000 0.513 159 K N -0.085 120.055 120.400 -0.433 0.000 2.625 159 K HA 0.023 4.343 4.320 -0.000 0.000 0.202 159 K C 1.429 177.880 176.600 -0.249 0.000 1.412 159 K CA 0.015 56.086 56.287 -0.361 0.000 0.989 159 K CB -0.141 32.094 32.500 -0.443 0.000 1.682 159 K HN -0.104 nan 8.250 nan 0.000 0.496 160 D N 1.641 121.914 120.400 -0.213 0.000 2.203 160 D HA -0.189 4.451 4.640 -0.000 0.000 0.199 160 D C 1.423 177.634 176.300 -0.149 0.000 0.997 160 D CA 1.547 55.463 54.000 -0.140 0.000 0.863 160 D CB 0.078 40.825 40.800 -0.089 0.000 0.928 160 D HN 0.071 nan 8.370 nan 0.000 0.458 161 N N -0.474 118.093 118.700 -0.223 0.000 2.054 161 N HA -0.083 4.657 4.740 -0.000 0.000 0.193 161 N C 1.633 177.041 175.510 -0.170 0.000 1.066 161 N CA 0.629 53.550 53.050 -0.216 0.000 0.853 161 N CB -0.790 37.486 38.487 -0.352 0.000 1.048 161 N HN 0.121 nan 8.380 nan 0.000 0.431 162 L N 1.670 122.778 121.223 -0.192 0.000 2.270 162 L HA -0.161 4.179 4.340 -0.000 0.000 0.217 162 L C 1.432 178.236 176.870 -0.109 0.000 1.107 162 L CA 1.544 56.300 54.840 -0.139 0.000 0.772 162 L CB -0.614 41.360 42.059 -0.142 0.000 0.902 162 L HN 0.238 nan 8.230 nan 0.000 0.439 163 D N -0.734 119.597 120.400 -0.115 0.000 2.301 163 D HA 0.049 4.689 4.640 -0.000 0.000 0.206 163 D C 0.709 176.968 176.300 -0.069 0.000 0.979 163 D CA 0.815 54.763 54.000 -0.087 0.000 0.874 163 D CB 0.199 40.944 40.800 -0.092 0.000 0.968 163 D HN 0.532 nan 8.370 nan 0.000 0.510 164 N N -0.614 118.043 118.700 -0.071 0.000 2.471 164 N HA 0.052 4.792 4.740 -0.000 0.000 0.253 164 N C -0.251 175.229 175.510 -0.051 0.000 1.451 164 N CA -0.178 52.840 53.050 -0.054 0.000 1.068 164 N CB -0.634 37.826 38.487 -0.045 0.000 1.396 164 N HN 0.037 nan 8.380 nan 0.000 0.524 165 N N 0.440 119.104 118.700 -0.060 0.000 3.419 165 N HA 0.369 5.109 4.740 -0.000 0.000 0.224 165 N C 1.313 176.793 175.510 -0.049 0.000 1.114 165 N CA -0.356 52.663 53.050 -0.052 0.000 1.144 165 N CB 0.828 39.276 38.487 -0.064 0.000 1.459 165 N HN -0.128 nan 8.380 nan 0.000 0.632 166 I N 2.192 122.724 120.570 -0.062 0.000 2.185 166 I HA -0.193 3.977 4.170 -0.000 0.000 0.246 166 I C -1.037 175.054 176.117 -0.043 0.000 1.088 166 I CA 1.625 62.893 61.300 -0.053 0.000 1.347 166 I CB -1.129 36.831 38.000 -0.066 0.000 1.041 166 I HN 0.158 nan 8.210 nan 0.000 0.415 167 P HA -0.089 nan 4.420 nan 0.000 0.217 167 P C 1.726 179.008 177.300 -0.030 0.000 1.150 167 P CA 1.391 64.469 63.100 -0.038 0.000 0.832 167 P CB 0.085 31.761 31.700 -0.041 0.000 0.787 168 S N -0.748 114.934 115.700 -0.030 0.000 2.436 168 S HA -0.083 4.387 4.470 -0.000 0.000 0.228 168 S C 2.013 176.601 174.600 -0.021 0.000 1.014 168 S CA 1.345 59.531 58.200 -0.024 0.000 0.950 168 S CB -0.820 62.366 63.200 -0.023 0.000 0.784 168 S HN 0.283 nan 8.310 nan 0.000 0.504 169 S N 1.834 117.520 115.700 -0.022 0.000 2.414 169 S HA 0.132 4.602 4.470 -0.000 0.000 0.227 169 S C 1.773 176.363 174.600 -0.018 0.000 1.022 169 S CA 0.400 58.590 58.200 -0.018 0.000 0.958 169 S CB -0.549 62.640 63.200 -0.018 0.000 0.797 169 S HN 0.409 nan 8.310 nan 0.000 0.493 170 L N 1.048 122.258 121.223 -0.021 0.000 2.109 170 L HA 0.062 4.402 4.340 -0.000 0.000 0.207 170 L C 3.074 179.934 176.870 -0.018 0.000 1.086 170 L CA 1.459 56.287 54.840 -0.020 0.000 0.760 170 L CB -0.469 41.576 42.059 -0.023 0.000 0.910 170 L HN 0.385 nan 8.230 nan 0.000 0.437 171 R N 0.087 120.577 120.500 -0.018 0.000 2.075 171 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 171 R C 2.270 178.563 176.300 -0.013 0.000 1.126 171 R CA 1.522 57.613 56.100 -0.015 0.000 0.963 171 R CB -0.324 29.967 30.300 -0.015 0.000 0.858 171 R HN 0.193 nan 8.270 nan 0.000 0.435 172 V N 0.566 120.473 119.914 -0.013 0.000 2.548 172 V HA -0.106 4.014 4.120 -0.000 0.000 0.249 172 V C 1.776 177.864 176.094 -0.010 0.000 1.055 172 V CA 1.333 63.626 62.300 -0.011 0.000 1.065 172 V CB -0.094 31.723 31.823 -0.011 0.000 0.681 172 V HN 0.312 nan 8.190 nan 0.000 0.462 173 L N 0.138 121.354 121.223 -0.011 0.000 2.240 173 L HA 0.059 4.399 4.340 -0.000 0.000 0.211 173 L C 2.529 179.393 176.870 -0.010 0.000 1.106 173 L CA 1.939 56.773 54.840 -0.011 0.000 0.793 173 L CB -0.879 41.173 42.059 -0.012 0.000 0.927 173 L HN 0.317 nan 8.230 nan 0.000 0.446 174 R N -0.432 120.061 120.500 -0.011 0.000 2.066 174 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 174 R C 2.271 178.568 176.300 -0.005 0.000 1.131 174 R CA 1.299 57.393 56.100 -0.011 0.000 0.955 174 R CB -0.215 30.078 30.300 -0.012 0.000 0.851 174 R HN 0.305 nan 8.270 nan 0.000 0.432 175 A N 0.372 123.190 122.820 -0.004 0.000 1.883 175 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 175 A C 2.258 179.844 177.584 0.002 0.000 1.186 175 A CA 1.909 53.945 52.037 -0.001 0.000 0.624 175 A CB -0.721 18.276 19.000 -0.004 0.000 0.822 175 A HN 0.237 nan 8.150 nan 0.000 0.444 176 V N 0.239 120.152 119.914 -0.001 0.000 2.295 176 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 176 V C 2.432 178.529 176.094 0.006 0.000 1.049 176 V CA 2.026 64.326 62.300 -0.001 0.000 1.024 176 V CB -0.772 31.049 31.823 -0.004 0.000 0.648 176 V HN 0.575 nan 8.190 nan 0.000 0.447 177 I N 0.677 121.249 120.570 0.003 0.000 2.208 177 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 177 I C 2.347 178.482 176.117 0.028 0.000 1.097 177 I CA 2.292 63.595 61.300 0.005 0.000 1.363 177 I CB -0.462 37.531 38.000 -0.013 0.000 1.051 177 I HN 0.430 nan 8.210 nan 0.000 0.413 178 D N -0.020 120.398 120.400 0.030 0.000 2.178 178 D HA -0.196 4.444 4.640 -0.000 0.000 0.202 178 D C 2.255 178.600 176.300 0.075 0.000 0.974 178 D CA 1.305 55.344 54.000 0.064 0.000 0.841 178 D CB 0.122 40.947 40.800 0.041 0.000 0.953 178 D HN 0.115 nan 8.370 nan 0.000 0.478 179 S N -1.061 114.661 115.700 0.038 0.000 2.387 179 S HA -0.023 4.447 4.470 -0.000 0.000 0.226 179 S C 2.009 176.623 174.600 0.024 0.000 1.026 179 S CA 0.561 58.773 58.200 0.021 0.000 0.972 179 S CB -0.336 62.868 63.200 0.005 0.000 0.814 179 S HN 0.333 nan 8.310 nan 0.000 0.477 180 L N 0.700 121.944 121.223 0.035 0.000 2.083 180 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 180 L C 2.621 179.535 176.870 0.073 0.000 1.083 180 L CA 1.714 56.575 54.840 0.035 0.000 0.752 180 L CB -0.767 41.309 42.059 0.028 0.000 0.899 180 L HN 0.542 nan 8.230 nan 0.000 0.433 181 H N 0.877 119.935 119.070 -0.019 0.000 2.321 181 H HA -0.179 4.377 4.556 -0.000 0.000 0.300 181 H C 2.210 177.526 175.328 -0.020 0.000 1.087 181 H CA 1.691 57.727 56.048 -0.019 0.000 1.319 181 H CB 0.308 30.059 29.762 -0.017 0.000 1.379 181 H HN 0.267 nan 8.280 nan 0.000 0.501 182 K N 0.652 120.998 120.400 -0.090 0.000 2.002 182 K HA -0.134 4.186 4.320 -0.000 0.000 0.209 182 K C 2.407 178.935 176.600 -0.119 0.000 1.048 182 K CA 1.298 57.488 56.287 -0.162 0.000 0.930 182 K CB -0.025 32.428 32.500 -0.079 0.000 0.714 182 K HN 0.247 nan 8.250 nan 0.000 0.438 183 K N 0.793 121.155 120.400 -0.063 0.000 2.113 183 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 183 K C 2.110 178.675 176.600 -0.059 0.000 1.047 183 K CA 1.357 57.613 56.287 -0.053 0.000 0.928 183 K CB -0.198 32.282 32.500 -0.032 0.000 0.716 183 K HN 0.168 nan 8.250 nan 0.000 0.446 184 I N 0.823 121.361 120.570 -0.053 0.000 2.252 184 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 184 I C 2.477 178.547 176.117 -0.079 0.000 1.102 184 I CA 1.296 62.571 61.300 -0.042 0.000 1.385 184 I CB -0.229 37.778 38.000 0.011 0.000 1.064 184 I HN 0.261 nan 8.210 nan 0.000 0.414 185 Q N 0.698 120.408 119.800 -0.150 0.000 2.050 185 Q HA -0.239 4.101 4.340 -0.000 0.000 0.202 185 Q C 2.259 178.193 176.000 -0.110 0.000 0.980 185 Q CA 1.617 57.324 55.803 -0.161 0.000 0.840 185 Q CB -0.019 28.564 28.738 -0.258 0.000 0.898 185 Q HN 0.366 nan 8.270 nan 0.000 0.424 186 K N 0.274 120.613 120.400 -0.101 0.000 2.044 186 K HA -0.173 4.147 4.320 -0.000 0.000 0.210 186 K C 2.047 178.601 176.600 -0.077 0.000 1.049 186 K CA 1.178 57.415 56.287 -0.082 0.000 0.927 186 K CB -0.155 32.301 32.500 -0.073 0.000 0.713 186 K HN 0.203 nan 8.250 nan 0.000 0.443 187 L N 0.536 121.717 121.223 -0.069 0.000 2.093 187 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 187 L C 2.337 179.169 176.870 -0.063 0.000 1.085 187 L CA 1.212 56.014 54.840 -0.063 0.000 0.755 187 L CB -0.345 41.684 42.059 -0.050 0.000 0.904 187 L HN 0.251 nan 8.230 nan 0.000 0.435 188 E N 0.453 120.616 120.200 -0.061 0.000 2.038 188 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 188 E C 1.917 178.478 176.600 -0.066 0.000 1.000 188 E CA 1.763 58.129 56.400 -0.055 0.000 0.803 188 E CB -0.093 29.577 29.700 -0.050 0.000 0.750 188 E HN 0.564 nan 8.360 nan 0.000 0.448 189 N N 0.353 119.008 118.700 -0.074 0.000 2.043 189 N HA -0.214 4.526 4.740 -0.000 0.000 0.193 189 N C 1.993 177.440 175.510 -0.106 0.000 1.037 189 N CA 0.893 53.893 53.050 -0.083 0.000 0.851 189 N CB -0.255 38.184 38.487 -0.080 0.000 1.027 189 N HN 0.100 nan 8.380 nan 0.000 0.422 190 A N 1.839 124.597 122.820 -0.104 0.000 1.896 190 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 190 A C 2.184 179.689 177.584 -0.131 0.000 1.206 190 A CA 1.510 53.473 52.037 -0.122 0.000 0.647 190 A CB -0.989 17.951 19.000 -0.100 0.000 0.828 190 A HN 0.257 nan 8.150 nan 0.000 0.455 191 I N -0.661 119.850 120.570 -0.098 0.000 2.286 191 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 191 I C 2.927 178.987 176.117 -0.095 0.000 1.115 191 I CA 0.975 62.224 61.300 -0.086 0.000 1.392 191 I CB -0.407 37.557 38.000 -0.060 0.000 1.065 191 I HN 0.411 nan 8.210 nan 0.000 0.418 192 A N 0.475 123.237 122.820 -0.097 0.000 1.873 192 A HA -0.166 4.154 4.320 -0.000 0.000 0.215 192 A C 2.388 179.890 177.584 -0.137 0.000 1.186 192 A CA 2.226 54.209 52.037 -0.091 0.000 0.616 192 A CB -1.018 17.938 19.000 -0.073 0.000 0.823 192 A HN 0.328 nan 8.150 nan 0.000 0.442 193 T N -0.457 113.974 114.554 -0.206 0.000 2.746 193 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 193 T C 2.132 176.500 174.700 -0.554 0.000 1.039 193 T CA 1.854 63.730 62.100 -0.374 0.000 1.142 193 T CB -0.231 68.371 68.868 -0.444 0.000 0.866 193 T HN 0.523 nan 8.240 nan 0.000 0.444 194 Q N 0.729 120.292 119.800 -0.395 0.000 2.167 194 Q HA -0.047 4.293 4.340 -0.000 0.000 0.202 194 Q C 2.288 178.228 176.000 -0.101 0.000 0.970 194 Q CA 1.573 57.213 55.803 -0.271 0.000 0.855 194 Q CB -0.799 27.850 28.738 -0.149 0.000 0.911 194 Q HN 0.411 nan 8.270 nan 0.000 0.438 195 T N 0.425 114.926 114.554 -0.089 0.000 2.788 195 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 195 T C 1.141 175.845 174.700 0.006 0.000 1.044 195 T CA 1.435 63.517 62.100 -0.029 0.000 1.139 195 T CB -0.374 68.474 68.868 -0.033 0.000 0.867 195 T HN 0.481 nan 8.240 nan 0.000 0.454 196 D N 0.085 120.481 120.400 -0.007 0.000 2.097 196 D HA -0.118 4.522 4.640 -0.000 0.000 0.197 196 D C 1.598 178.021 176.300 0.205 0.000 0.984 196 D CA 1.015 55.058 54.000 0.073 0.000 0.826 196 D CB -0.227 40.611 40.800 0.063 0.000 0.973 196 D HN 0.309 nan 8.370 nan 0.000 0.460 197 Y N 0.108 120.402 120.300 -0.009 0.000 2.483 197 Y HA -0.034 4.516 4.550 -0.000 0.000 0.291 197 Y C 2.096 177.993 175.900 -0.006 0.000 1.143 197 Y CA -0.082 58.013 58.100 -0.009 0.000 1.289 197 Y CB -0.950 37.503 38.460 -0.011 0.000 0.983 197 Y HN 0.181 nan 8.280 nan 0.000 0.556 198 C N -0.490 118.902 119.300 0.152 0.000 2.559 198 C HA 0.158 4.618 4.460 -0.000 0.000 0.300 198 C C 2.431 177.456 174.990 0.058 0.000 1.288 198 C CA -0.442 58.626 59.018 0.084 0.000 1.699 198 C CB -1.605 26.167 27.740 0.054 0.000 1.819 198 C HN 0.348 nan 8.230 nan 0.000 0.600 199 R N 1.357 121.896 120.500 0.065 0.000 2.090 199 R HA 0.006 4.346 4.340 -0.000 0.000 0.228 199 R C 0.609 176.927 176.300 0.030 0.000 1.110 199 R CA 0.981 57.107 56.100 0.042 0.000 0.973 199 R CB 0.146 30.473 30.300 0.045 0.000 0.869 199 R HN 0.404 nan 8.270 nan 0.000 0.440 200 S N 0.685 116.402 115.700 0.029 0.000 2.532 200 S HA 0.497 4.967 4.470 -0.000 0.000 0.301 200 S C -2.471 172.140 174.600 0.018 0.000 1.083 200 S CA -1.351 56.858 58.200 0.015 0.000 1.025 200 S CB 2.206 65.407 63.200 0.002 0.000 1.056 200 S HN 0.105 nan 8.310 nan 0.000 0.494 201 P HA 0.446 nan 4.420 nan 0.000 0.280 201 P C -0.409 176.897 177.300 0.010 0.000 1.272 201 P CA -0.626 62.484 63.100 0.016 0.000 0.819 201 P CB 0.365 32.074 31.700 0.015 0.000 1.122 202 C N -0.522 118.786 119.300 0.013 0.000 2.520 202 C HA 0.720 5.180 4.460 -0.000 0.000 0.376 202 C C 0.454 175.448 174.990 0.007 0.000 1.268 202 C CA -0.550 58.473 59.018 0.008 0.000 2.414 202 C CB 0.009 27.757 27.740 0.014 0.000 2.521 202 C HN 0.347 nan 8.230 nan 0.000 0.618 203 V N 0.924 120.840 119.914 0.002 0.000 3.046 203 V HA 0.912 5.032 4.120 -0.000 0.000 0.316 203 V C 0.229 176.324 176.094 0.002 0.000 1.104 203 V CA -0.310 61.991 62.300 0.002 0.000 1.006 203 V CB 1.639 33.461 31.823 -0.003 0.000 1.058 203 V HN 1.438 nan 8.190 nan 0.000 0.440 204 A N 0.896 123.718 122.820 0.003 0.000 2.429 204 A HA 0.704 5.024 4.320 -0.000 0.000 0.289 204 A C -0.506 177.079 177.584 0.002 0.000 1.043 204 A CA -0.355 51.684 52.037 0.004 0.000 0.722 204 A CB 1.742 20.747 19.000 0.008 0.000 1.243 204 A HN 0.633 nan 8.150 nan 0.000 0.415 205 S N 1.493 117.193 115.700 0.000 0.000 2.468 205 S HA 0.247 4.717 4.470 -0.000 0.000 0.190 205 S C -0.445 174.159 174.600 0.007 0.000 1.445 205 S CA -0.269 57.932 58.200 0.001 0.000 1.084 205 S CB -0.345 62.854 63.200 -0.002 0.000 1.175 205 S HN 0.698 nan 8.310 nan 0.000 0.484 206 c N 4.099 122.705 118.600 0.009 0.000 2.116 206 c HA 0.320 4.890 4.570 -0.000 0.000 0.367 206 c C 0.767 174.860 174.090 0.005 0.000 1.039 206 c CA -1.692 54.646 56.329 0.016 0.000 1.465 206 c CB -1.789 40.729 42.510 0.014 0.000 1.783 206 c HN 0.632 nan 8.230 nan 0.000 0.470 207 N N 1.999 120.707 118.700 0.013 0.000 2.458 207 N HA 0.154 4.894 4.740 -0.000 0.000 0.258 207 N C -0.238 175.248 175.510 -0.039 0.000 1.219 207 N CA 0.072 53.119 53.050 -0.006 0.000 0.902 207 N CB 0.790 39.280 38.487 0.006 0.000 1.076 207 N HN 0.419 nan 8.380 nan 0.000 0.455 208 I N 3.263 123.799 120.570 -0.056 0.000 2.441 208 I HA 0.167 4.337 4.170 -0.000 0.000 0.287 208 I C -1.653 174.385 176.117 -0.132 0.000 1.049 208 I CA -1.456 59.790 61.300 -0.091 0.000 1.381 208 I CB -0.059 37.904 38.000 -0.062 0.000 1.409 208 I HN 0.319 nan 8.210 nan 0.000 0.523 209 P HA 0.099 nan 4.420 nan 0.000 0.272 209 P C 0.830 178.058 177.300 -0.121 0.000 1.223 209 P CA -0.350 62.602 63.100 -0.247 0.000 0.784 209 P CB 0.741 32.145 31.700 -0.494 0.000 0.923 210 V N 1.633 121.491 119.914 -0.092 0.000 2.379 210 V HA -0.081 4.039 4.120 -0.000 0.000 0.245 210 V C 1.289 177.369 176.094 -0.023 0.000 1.044 210 V CA 0.934 63.202 62.300 -0.053 0.000 1.036 210 V CB -0.163 31.628 31.823 -0.054 0.000 0.664 210 V HN 0.383 nan 8.190 nan 0.000 0.453 211 V N 0.653 120.569 119.914 0.003 0.000 2.655 211 V HA 0.409 4.529 4.120 -0.000 0.000 0.300 211 V C 0.094 176.228 176.094 0.065 0.000 1.044 211 V CA 0.956 63.273 62.300 0.027 0.000 1.095 211 V CB 1.298 33.145 31.823 0.041 0.000 0.952 211 V HN 0.473 nan 8.190 nan 0.000 0.485 212 S N 3.562 119.264 115.700 0.004 0.000 2.625 212 S HA 0.971 5.441 4.470 -0.000 0.000 0.271 212 S C -0.417 174.146 174.600 -0.061 0.000 1.161 212 S CA 0.144 58.334 58.200 -0.016 0.000 0.820 212 S CB 1.732 64.918 63.200 -0.024 0.000 1.137 212 S HN 1.651 nan 8.310 nan 0.000 0.470 213 G N 1.049 109.797 108.800 -0.087 0.000 2.427 213 G HA2 0.314 4.274 3.960 -0.000 0.000 0.306 213 G HA3 0.314 4.274 3.960 -0.000 0.000 0.306 213 G C -0.179 174.656 174.900 -0.107 0.000 1.280 213 G CA -0.571 44.473 45.100 -0.094 0.000 0.837 213 G HN 0.637 nan 8.290 nan 0.000 0.482 214 R N 0.099 120.543 120.500 -0.093 0.000 2.083 214 R HA 0.029 4.369 4.340 -0.000 0.000 0.237 214 R C 0.517 176.754 176.300 -0.104 0.000 1.137 214 R CA 2.357 58.407 56.100 -0.083 0.000 0.951 214 R CB -0.175 30.089 30.300 -0.059 0.000 0.851 214 R HN 0.688 nan 8.270 nan 0.000 0.434 215 E N -3.440 116.690 120.200 -0.117 0.000 2.449 215 E HA 0.155 4.505 4.350 -0.000 0.000 0.278 215 E C 0.386 176.890 176.600 -0.160 0.000 1.059 215 E CA -0.678 55.647 56.400 -0.126 0.000 0.854 215 E CB -0.119 29.531 29.700 -0.084 0.000 1.465 215 E HN -0.139 nan 8.360 nan 0.000 0.462 216 c N -0.059 118.441 118.600 -0.166 0.000 2.391 216 c HA -0.148 4.421 4.570 -0.000 0.000 0.276 216 c C 2.331 176.295 174.090 -0.209 0.000 1.217 216 c CA 1.662 57.858 56.329 -0.221 0.000 1.766 216 c CB -0.824 41.585 42.510 -0.167 0.000 2.046 216 c HN 0.935 nan 8.230 nan 0.000 0.475 217 E N 1.643 121.712 120.200 -0.218 0.000 2.085 217 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 217 E C 1.614 178.130 176.600 -0.140 0.000 0.994 217 E CA 2.020 58.283 56.400 -0.228 0.000 0.801 217 E CB -0.549 28.966 29.700 -0.309 0.000 0.743 217 E HN 0.587 nan 8.360 nan 0.000 0.453 218 D N -0.264 120.049 120.400 -0.145 0.000 2.097 218 D HA -0.129 4.511 4.640 -0.000 0.000 0.195 218 D C 2.019 178.248 176.300 -0.118 0.000 0.989 218 D CA 1.393 55.322 54.000 -0.119 0.000 0.827 218 D CB -0.253 40.480 40.800 -0.111 0.000 0.966 218 D HN 0.343 nan 8.370 nan 0.000 0.456 219 I N -0.355 120.121 120.570 -0.158 0.000 2.226 219 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 219 I C 2.095 178.114 176.117 -0.162 0.000 1.100 219 I CA 0.937 62.119 61.300 -0.196 0.000 1.374 219 I CB -0.344 37.430 38.000 -0.377 0.000 1.057 219 I HN 0.128 nan 8.210 nan 0.000 0.413 220 Y N 1.799 121.946 120.300 -0.254 0.000 2.224 220 Y HA -0.205 4.345 4.550 -0.000 0.000 0.289 220 Y C 2.541 178.353 175.900 -0.146 0.000 1.146 220 Y CA 1.477 59.459 58.100 -0.198 0.000 1.182 220 Y CB -0.089 38.250 38.460 -0.201 0.000 0.983 220 Y HN -0.021 nan 8.280 nan 0.000 0.524 221 R N 0.603 121.051 120.500 -0.086 0.000 2.189 221 R HA -0.038 4.302 4.340 -0.000 0.000 0.218 221 R C 1.584 177.788 176.300 -0.161 0.000 1.074 221 R CA 0.998 57.021 56.100 -0.128 0.000 0.991 221 R CB -0.341 29.916 30.300 -0.072 0.000 0.883 221 R HN 0.401 nan 8.270 nan 0.000 0.457 222 K N -0.591 119.718 120.400 -0.151 0.000 2.444 222 K HA 0.103 4.423 4.320 -0.000 0.000 0.193 222 K C 0.712 177.227 176.600 -0.142 0.000 1.024 222 K CA 0.576 56.787 56.287 -0.126 0.000 1.077 222 K CB 0.626 33.067 32.500 -0.098 0.000 0.833 222 K HN 0.342 nan 8.250 nan 0.000 0.517 223 G N 0.730 109.401 108.800 -0.215 0.000 2.231 223 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.206 223 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.206 223 G C 0.393 175.189 174.900 -0.174 0.000 0.996 223 G CA -0.406 44.571 45.100 -0.204 0.000 0.645 223 G HN 0.380 nan 8.290 nan 0.000 0.498 224 G N 0.494 109.214 108.800 -0.134 0.000 2.404 224 G HA2 0.473 4.433 3.960 -0.000 0.000 0.289 224 G HA3 0.473 4.433 3.960 -0.000 0.000 0.289 224 G C 0.531 175.420 174.900 -0.018 0.000 1.074 224 G CA 0.524 45.620 45.100 -0.007 0.000 1.210 224 G HN 0.479 nan 8.290 nan 0.000 0.434 225 E N 0.949 121.156 120.200 0.011 0.000 2.489 225 E HA 0.011 4.361 4.350 -0.000 0.000 0.204 225 E C 1.096 177.778 176.600 0.137 0.000 1.006 225 E CA 0.139 56.577 56.400 0.064 0.000 0.936 225 E CB 0.588 30.277 29.700 -0.018 0.000 1.002 225 E HN 0.601 nan 8.360 nan 0.000 0.488 226 T N -1.036 113.596 114.554 0.130 0.000 2.875 226 T HA 0.387 4.737 4.350 -0.000 0.000 0.284 226 T C 0.259 175.062 174.700 0.172 0.000 0.995 226 T CA -0.816 61.359 62.100 0.125 0.000 1.060 226 T CB 1.850 70.749 68.868 0.052 0.000 0.967 226 T HN -0.281 nan 8.240 nan 0.000 0.476 227 S N 3.097 118.887 115.700 0.150 0.000 2.481 227 S HA 0.418 4.888 4.470 -0.000 0.000 0.276 227 S C 0.195 174.784 174.600 -0.018 0.000 1.247 227 S CA -0.629 57.627 58.200 0.095 0.000 1.053 227 S CB -0.314 63.010 63.200 0.206 0.000 0.925 227 S HN 0.919 nan 8.310 nan 0.000 0.491 228 E N 2.207 122.223 120.200 -0.308 0.000 2.388 228 E HA 0.281 4.631 4.350 -0.000 0.000 0.269 228 E C -1.150 175.158 176.600 -0.488 0.000 1.172 228 E CA -1.041 55.144 56.400 -0.358 0.000 0.887 228 E CB 0.617 30.263 29.700 -0.090 0.000 1.544 228 E HN 0.407 nan 8.360 nan 0.000 0.451 229 M N 1.598 121.055 119.600 -0.238 0.000 2.211 229 M HA 0.345 4.825 4.480 -0.000 0.000 0.356 229 M C -1.747 174.417 176.300 -0.227 0.000 1.216 229 M CA 0.078 55.316 55.300 -0.104 0.000 1.134 229 M CB -0.059 32.550 32.600 0.014 0.000 1.564 229 M HN 0.656 nan 8.290 nan 0.000 0.463 230 Y N 3.781 124.017 120.300 -0.106 0.000 2.665 230 Y HA 0.605 5.155 4.550 -0.000 0.000 0.336 230 Y C -0.058 175.781 175.900 -0.102 0.000 1.085 230 Y CA -1.104 56.933 58.100 -0.105 0.000 1.096 230 Y CB 1.378 39.767 38.460 -0.118 0.000 1.301 230 Y HN 0.642 nan 8.280 nan 0.000 0.493 231 I N 1.601 122.210 120.570 0.065 0.000 2.474 231 I HA 0.781 4.951 4.170 -0.000 0.000 0.294 231 I C -0.866 175.185 176.117 -0.110 0.000 1.005 231 I CA -0.876 60.394 61.300 -0.050 0.000 1.113 231 I CB 1.738 39.709 38.000 -0.048 0.000 1.289 231 I HN 0.602 nan 8.210 nan 0.000 0.436 232 I N 2.272 122.674 120.570 -0.279 0.000 3.108 232 I HA 0.600 4.770 4.170 -0.000 0.000 0.312 232 I C -0.842 175.058 176.117 -0.361 0.000 1.095 232 I CA -0.796 60.323 61.300 -0.302 0.000 1.000 232 I CB 2.160 39.956 38.000 -0.341 0.000 1.229 232 I HN 0.825 nan 8.210 nan 0.000 0.454 233 Q N 2.882 122.547 119.800 -0.224 0.000 3.255 233 Q HA 0.416 4.756 4.340 -0.000 0.000 0.231 233 Q C -2.451 173.505 176.000 -0.073 0.000 0.935 233 Q CA -1.505 54.217 55.803 -0.136 0.000 0.714 233 Q CB 1.727 30.415 28.738 -0.083 0.000 1.345 233 Q HN 0.482 nan 8.270 nan 0.000 0.463 234 P HA -0.074 nan 4.420 nan 0.000 0.217 234 P C -0.197 177.141 177.300 0.064 0.000 1.151 234 P CA 0.915 64.027 63.100 0.020 0.000 0.828 234 P CB 0.264 32.013 31.700 0.083 0.000 0.788 235 D N -1.389 119.073 120.400 0.104 0.000 2.349 235 D HA 0.159 4.799 4.640 -0.000 0.000 0.232 235 D C -1.994 174.372 176.300 0.109 0.000 1.071 235 D CA -2.657 51.432 54.000 0.149 0.000 0.832 235 D CB 1.072 41.988 40.800 0.193 0.000 1.086 235 D HN -0.119 nan 8.370 nan 0.000 0.504 236 P HA 0.006 nan 4.420 nan 0.000 0.228 236 P C 0.308 177.403 177.300 -0.341 0.000 1.151 236 P CA 0.795 63.789 63.100 -0.177 0.000 0.770 236 P CB 0.034 31.556 31.700 -0.296 0.000 0.786 237 F N -2.565 117.402 119.950 0.029 0.000 2.678 237 F HA 0.206 4.733 4.527 -0.000 0.000 0.305 237 F C 0.938 176.762 175.800 0.040 0.000 1.090 237 F CA 0.140 58.158 58.000 0.030 0.000 1.272 237 F CB -0.390 38.628 39.000 0.030 0.000 1.060 237 F HN -0.328 nan 8.300 nan 0.000 0.576 238 T N -0.129 114.541 114.554 0.193 0.000 2.925 238 T HA 0.327 4.677 4.350 -0.000 0.000 0.285 238 T C 0.253 175.023 174.700 0.116 0.000 1.021 238 T CA -0.526 61.667 62.100 0.156 0.000 1.042 238 T CB 1.501 70.475 68.868 0.177 0.000 1.037 238 T HN -0.186 nan 8.240 nan 0.000 0.481 239 T N 4.753 119.375 114.554 0.112 0.000 2.930 239 T HA 0.237 4.587 4.350 -0.000 0.000 0.306 239 T C -2.187 172.589 174.700 0.127 0.000 1.045 239 T CA -0.766 61.389 62.100 0.091 0.000 1.134 239 T CB 0.165 69.082 68.868 0.082 0.000 0.961 239 T HN 0.315 nan 8.240 nan 0.000 0.545 240 P HA 0.251 nan 4.420 nan 0.000 0.272 240 P C -1.092 176.256 177.300 0.079 0.000 1.223 240 P CA -0.248 62.855 63.100 0.005 0.000 0.784 240 P CB 0.232 31.907 31.700 -0.042 0.000 0.923 241 Y N -1.293 119.004 120.300 -0.005 0.000 2.581 241 Y HA 0.669 5.219 4.550 -0.000 0.000 0.345 241 Y C -0.090 175.800 175.900 -0.016 0.000 1.036 241 Y CA -1.708 56.383 58.100 -0.014 0.000 1.042 241 Y CB 1.155 39.603 38.460 -0.020 0.000 1.289 241 Y HN 0.116 nan 8.280 nan 0.000 0.471 242 R N 1.232 121.822 120.500 0.151 0.000 2.582 242 R HA 0.674 5.014 4.340 -0.000 0.000 0.271 242 R C -1.241 175.120 176.300 0.101 0.000 1.078 242 R CA -0.690 55.447 56.100 0.060 0.000 1.127 242 R CB 1.515 31.826 30.300 0.018 0.000 1.038 242 R HN 0.686 nan 8.270 nan 0.000 0.500 243 V N 2.562 122.510 119.914 0.056 0.000 3.108 243 V HA 0.189 4.309 4.120 -0.000 0.000 0.287 243 V C -1.918 174.281 176.094 0.174 0.000 1.436 243 V CA -0.836 61.525 62.300 0.101 0.000 1.001 243 V CB 1.863 33.779 31.823 0.155 0.000 1.141 243 V HN 0.741 nan 8.190 nan 0.000 0.443 244 Y N 4.829 125.220 120.300 0.152 0.000 2.304 244 Y HA 0.650 5.200 4.550 -0.000 0.000 0.328 244 Y C 0.086 176.113 175.900 0.212 0.000 1.123 244 Y CA 0.110 58.336 58.100 0.210 0.000 1.218 244 Y CB 1.191 39.805 38.460 0.257 0.000 1.207 244 Y HN 0.812 nan 8.280 nan 0.000 0.495 245 c N 5.914 124.454 118.600 -0.099 0.000 2.345 245 c HA 0.238 4.808 4.570 -0.000 0.000 0.323 245 c C -0.599 173.518 174.090 0.045 0.000 1.276 245 c CA -1.011 55.323 56.329 0.008 0.000 1.543 245 c CB 0.519 42.915 42.510 -0.190 0.000 2.211 245 c HN 0.733 nan 8.230 nan 0.000 0.493 246 D N 3.560 124.105 120.400 0.240 0.000 2.313 246 D HA 0.296 4.936 4.640 -0.000 0.000 0.239 246 D C 0.315 176.716 176.300 0.168 0.000 1.142 246 D CA -0.186 53.976 54.000 0.269 0.000 0.847 246 D CB 0.835 41.789 40.800 0.257 0.000 1.082 246 D HN 0.376 nan 8.370 nan 0.000 0.480 247 M N 2.709 122.384 119.600 0.127 0.000 2.405 247 M HA 0.170 4.650 4.480 -0.000 0.000 0.292 247 M C 0.690 177.034 176.300 0.073 0.000 1.111 247 M CA 0.106 55.451 55.300 0.074 0.000 0.979 247 M CB 0.124 32.831 32.600 0.178 0.000 1.426 247 M HN 0.433 nan 8.290 nan 0.000 0.509 248 E N -0.139 120.117 120.200 0.093 0.000 2.364 248 E HA 0.108 4.458 4.350 -0.000 0.000 0.203 248 E C 0.080 176.711 176.600 0.051 0.000 0.888 248 E CA 0.264 56.709 56.400 0.074 0.000 0.989 248 E CB 0.536 30.283 29.700 0.078 0.000 0.985 248 E HN 0.195 nan 8.360 nan 0.000 0.499 249 T N 2.186 116.772 114.554 0.053 0.000 2.834 249 T HA 0.018 4.368 4.350 -0.000 0.000 0.298 249 T C -0.277 174.496 174.700 0.122 0.000 0.966 249 T CA 0.126 62.221 62.100 -0.009 0.000 1.141 249 T CB 0.432 69.190 68.868 -0.184 0.000 0.905 249 T HN 0.185 nan 8.240 nan 0.000 0.535 250 D N 3.908 124.360 120.400 0.088 0.000 2.802 250 D HA -0.229 4.411 4.640 -0.000 0.000 0.229 250 D C 0.280 176.686 176.300 0.177 0.000 1.203 250 D CA 0.775 54.885 54.000 0.182 0.000 0.712 250 D CB -1.283 39.694 40.800 0.295 0.000 0.973 250 D HN 0.708 nan 8.370 nan 0.000 0.407 251 N N -0.953 117.765 118.700 0.028 0.000 2.782 251 N HA -0.172 4.568 4.740 -0.000 0.000 0.251 251 N C 0.950 176.188 175.510 -0.454 0.000 1.101 251 N CA 1.536 54.511 53.050 -0.125 0.000 0.764 251 N CB -1.610 36.825 38.487 -0.086 0.000 1.122 251 N HN 1.199 nan 8.380 nan 0.000 0.561 252 G N -0.745 107.879 108.800 -0.294 0.000 2.668 252 G HA2 0.145 4.105 3.960 -0.000 0.000 0.266 252 G HA3 0.145 4.105 3.960 -0.000 0.000 0.266 252 G C 0.916 175.428 174.900 -0.646 0.000 1.328 252 G CA 1.270 46.096 45.100 -0.457 0.000 0.911 252 G HN 1.487 nan 8.290 nan 0.000 0.567 253 G N -2.911 105.563 108.800 -0.544 0.000 2.157 253 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.248 253 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.248 253 G C 0.311 174.937 174.900 -0.457 0.000 0.979 253 G CA 0.917 45.725 45.100 -0.488 0.000 0.650 253 G HN 1.415 nan 8.290 nan 0.000 0.529 254 W N 1.241 122.446 121.300 -0.159 0.000 2.358 254 W HA 0.564 5.224 4.660 -0.000 0.000 0.307 254 W C 0.483 176.976 176.519 -0.043 0.000 1.203 254 W CA -0.365 56.923 57.345 -0.095 0.000 1.279 254 W CB 1.062 30.474 29.460 -0.081 0.000 1.264 254 W HN 0.012 nan 8.180 nan 0.000 0.474 255 T N 5.612 120.277 114.554 0.185 0.000 2.794 255 T HA 0.147 4.497 4.350 -0.000 0.000 0.304 255 T C -0.176 174.636 174.700 0.187 0.000 0.973 255 T CA -0.582 61.607 62.100 0.148 0.000 0.972 255 T CB -0.070 68.844 68.868 0.076 0.000 0.952 255 T HN 0.131 nan 8.240 nan 0.000 0.509 256 L N 5.491 126.853 121.223 0.233 0.000 2.559 256 L HA 0.206 4.546 4.340 -0.000 0.000 0.274 256 L C 1.018 177.959 176.870 0.117 0.000 1.205 256 L CA 0.490 55.424 54.840 0.158 0.000 0.907 256 L CB 0.007 42.202 42.059 0.226 0.000 1.153 256 L HN 0.721 nan 8.230 nan 0.000 0.490 257 I N 0.371 120.906 120.570 -0.059 0.000 4.323 257 I HA 0.345 4.515 4.170 -0.000 0.000 0.328 257 I C 0.181 176.073 176.117 -0.376 0.000 1.310 257 I CA -0.087 61.121 61.300 -0.153 0.000 1.186 257 I CB 0.313 38.204 38.000 -0.181 0.000 1.130 257 I HN 0.560 nan 8.210 nan 0.000 0.411 258 Q N 2.188 121.805 119.800 -0.306 0.000 2.309 258 Q HA 0.437 4.777 4.340 -0.000 0.000 0.273 258 Q C -2.087 173.779 176.000 -0.223 0.000 1.040 258 Q CA -0.378 55.350 55.803 -0.126 0.000 0.834 258 Q CB 2.825 31.750 28.738 0.312 0.000 1.345 258 Q HN 0.416 nan 8.270 nan 0.000 0.414 259 N N 1.818 120.389 118.700 -0.214 0.000 2.452 259 N HA 0.464 5.204 4.740 -0.000 0.000 0.277 259 N C -1.878 173.586 175.510 -0.076 0.000 1.078 259 N CA -0.364 52.569 53.050 -0.196 0.000 0.947 259 N CB 1.234 39.522 38.487 -0.332 0.000 1.655 259 N HN 0.431 nan 8.380 nan 0.000 0.490 260 R N 1.879 122.326 120.500 -0.089 0.000 2.686 260 R HA 0.441 4.781 4.340 -0.000 0.000 0.283 260 R C -0.182 176.108 176.300 -0.017 0.000 0.978 260 R CA -0.420 55.649 56.100 -0.052 0.000 0.897 260 R CB 1.500 31.765 30.300 -0.058 0.000 1.192 260 R HN 0.908 nan 8.270 nan 0.000 0.457 261 Q N -0.371 119.410 119.800 -0.031 0.000 1.580 261 Q HA 0.042 4.382 4.340 -0.000 0.000 0.161 261 Q C -0.532 175.359 176.000 -0.181 0.000 0.694 261 Q CA 0.143 55.907 55.803 -0.065 0.000 0.719 261 Q CB 0.580 29.263 28.738 -0.091 0.000 1.184 261 Q HN 0.528 nan 8.270 nan 0.000 0.367 262 D N -0.506 119.606 120.400 -0.480 0.000 2.489 262 D HA 0.123 4.763 4.640 -0.000 0.000 0.343 262 D C 0.930 176.758 176.300 -0.786 0.000 1.295 262 D CA 0.467 54.161 54.000 -0.509 0.000 0.908 262 D CB -0.161 40.578 40.800 -0.101 0.000 1.382 262 D HN 0.396 nan 8.370 nan 0.000 0.468 263 G N 1.236 109.360 108.800 -1.127 0.000 2.323 263 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.292 263 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.292 263 G C 0.896 175.737 174.900 -0.098 0.000 1.040 263 G CA 0.943 45.743 45.100 -0.500 0.000 0.942 263 G HN 0.854 nan 8.290 nan 0.000 0.506 264 S N -2.631 113.043 115.700 -0.044 0.000 2.524 264 S HA 0.499 4.969 4.470 -0.000 0.000 0.216 264 S C 0.706 175.370 174.600 0.106 0.000 0.987 264 S CA 0.638 58.860 58.200 0.037 0.000 0.909 264 S CB 0.968 64.188 63.200 0.033 0.000 0.781 264 S HN 0.852 nan 8.310 nan 0.000 0.521 265 V N 2.445 122.475 119.914 0.193 0.000 2.735 265 V HA 0.386 4.506 4.120 -0.000 0.000 0.310 265 V C -0.326 175.981 176.094 0.356 0.000 1.061 265 V CA -1.212 61.244 62.300 0.261 0.000 0.913 265 V CB 1.808 33.831 31.823 0.332 0.000 1.005 265 V HN 0.490 nan 8.190 nan 0.000 0.428 266 N N 2.121 120.940 118.700 0.198 0.000 2.470 266 N HA 0.225 4.965 4.740 -0.000 0.000 0.268 266 N C -0.417 175.150 175.510 0.096 0.000 1.136 266 N CA -0.209 52.938 53.050 0.161 0.000 0.961 266 N CB 0.552 39.049 38.487 0.017 0.000 1.067 266 N HN 0.573 nan 8.380 nan 0.000 0.468 267 F N 1.466 121.477 119.950 0.101 0.000 2.678 267 F HA 0.314 4.841 4.527 -0.000 0.000 0.305 267 F C 1.636 177.531 175.800 0.158 0.000 1.090 267 F CA -0.435 57.667 58.000 0.170 0.000 1.272 267 F CB 0.714 39.898 39.000 0.307 0.000 1.060 267 F HN 0.551 nan 8.300 nan 0.000 0.576 268 G N 1.924 110.861 108.800 0.227 0.000 3.343 268 G HA2 0.374 4.334 3.960 -0.000 0.000 0.279 268 G HA3 0.374 4.334 3.960 -0.000 0.000 0.279 268 G C 0.171 175.228 174.900 0.262 0.000 0.919 268 G CA -0.383 44.879 45.100 0.270 0.000 1.812 268 G HN 0.075 nan 8.290 nan 0.000 0.584 269 R N 0.472 121.087 120.500 0.193 0.000 2.832 269 R HA 0.698 5.038 4.340 -0.000 0.000 0.271 269 R C 0.443 176.782 176.300 0.065 0.000 0.996 269 R CA -0.760 55.375 56.100 0.059 0.000 0.977 269 R CB 1.573 31.572 30.300 -0.501 0.000 1.168 269 R HN 0.351 nan 8.270 nan 0.000 0.482 270 A N 1.490 124.255 122.820 -0.091 0.000 2.407 270 A HA -0.101 4.219 4.320 -0.000 0.000 0.257 270 A C 0.853 178.469 177.584 0.053 0.000 1.131 270 A CA -0.075 51.794 52.037 -0.280 0.000 0.803 270 A CB -0.093 18.846 19.000 -0.102 0.000 1.083 270 A HN 1.006 nan 8.150 nan 0.000 0.512 271 W N -0.480 120.773 121.300 -0.078 0.000 2.355 271 W HA -0.164 4.496 4.660 -0.000 0.000 0.309 271 W C 0.910 177.517 176.519 0.146 0.000 1.206 271 W CA 2.262 59.661 57.345 0.090 0.000 1.284 271 W CB -0.360 29.139 29.460 0.064 0.000 1.145 271 W HN 0.787 nan 8.180 nan 0.000 0.502 272 D N 0.422 120.950 120.400 0.214 0.000 2.144 272 D HA -0.190 4.450 4.640 -0.000 0.000 0.199 272 D C 2.041 178.361 176.300 0.034 0.000 0.984 272 D CA 1.442 55.509 54.000 0.111 0.000 0.834 272 D CB -0.439 40.449 40.800 0.147 0.000 0.955 272 D HN 0.197 nan 8.370 nan 0.000 0.465 273 E N -0.026 120.193 120.200 0.032 0.000 2.017 273 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 273 E C 2.163 178.820 176.600 0.094 0.000 0.997 273 E CA 0.730 57.133 56.400 0.005 0.000 0.804 273 E CB -0.585 29.007 29.700 -0.180 0.000 0.757 273 E HN 0.436 nan 8.360 nan 0.000 0.448 274 Y N 1.370 121.695 120.300 0.042 0.000 2.483 274 Y HA -0.162 4.388 4.550 -0.000 0.000 0.291 274 Y C 2.460 178.275 175.900 -0.143 0.000 1.143 274 Y CA 1.305 59.426 58.100 0.035 0.000 1.289 274 Y CB 0.004 38.394 38.460 -0.117 0.000 0.983 274 Y HN -0.003 nan 8.280 nan 0.000 0.556 275 K N 0.261 120.569 120.400 -0.152 0.000 2.044 275 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 275 K C 1.941 178.464 176.600 -0.129 0.000 1.049 275 K CA 1.056 57.177 56.287 -0.278 0.000 0.945 275 K CB 0.025 32.388 32.500 -0.228 0.000 0.724 275 K HN 0.199 nan 8.250 nan 0.000 0.440 276 R N -0.284 120.190 120.500 -0.044 0.000 2.210 276 R HA 0.115 4.455 4.340 -0.000 0.000 0.203 276 R C 0.331 176.600 176.300 -0.051 0.000 1.010 276 R CA 0.525 56.599 56.100 -0.042 0.000 1.008 276 R CB 0.461 30.757 30.300 -0.007 0.000 0.923 276 R HN 0.400 nan 8.270 nan 0.000 0.469 277 G N 0.906 109.726 108.800 0.033 0.000 2.629 277 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.686 277 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.686 277 G C -0.752 174.200 174.900 0.087 0.000 1.232 277 G CA -0.555 44.544 45.100 -0.002 0.000 0.803 277 G HN 0.238 nan 8.290 nan 0.000 0.638 278 F N -1.139 118.779 119.950 -0.052 0.000 2.773 278 F HA 0.922 5.449 4.527 -0.000 0.000 0.314 278 F C 0.588 176.353 175.800 -0.060 0.000 1.160 278 F CA -0.028 57.910 58.000 -0.103 0.000 0.920 278 F CB 1.091 39.966 39.000 -0.207 0.000 1.323 278 F HN 2.562 nan 8.300 nan 0.000 0.457 279 G N 1.364 110.270 108.800 0.177 0.000 2.549 279 G HA2 0.046 4.006 3.960 -0.000 0.000 0.404 279 G HA3 0.046 4.006 3.960 -0.000 0.000 0.404 279 G C -2.152 172.796 174.900 0.080 0.000 1.292 279 G CA -0.871 44.310 45.100 0.134 0.000 0.935 279 G HN 0.979 nan 8.290 nan 0.000 0.512 280 N N 0.531 119.299 118.700 0.112 0.000 2.476 280 N HA 0.428 5.168 4.740 -0.000 0.000 0.257 280 N C 1.713 177.223 175.510 -0.001 0.000 0.970 280 N CA -0.538 52.539 53.050 0.045 0.000 0.938 280 N CB 1.546 40.075 38.487 0.069 0.000 1.144 280 N HN 0.476 nan 8.380 nan 0.000 0.500 281 I N 0.716 121.148 120.570 -0.230 0.000 2.127 281 I HA -0.204 3.966 4.170 -0.000 0.000 0.241 281 I C 1.071 177.161 176.117 -0.046 0.000 1.075 281 I CA 1.212 62.222 61.300 -0.483 0.000 1.334 281 I CB 0.089 37.821 38.000 -0.447 0.000 1.040 281 I HN 0.466 nan 8.210 nan 0.000 0.405 282 A N 0.136 122.974 122.820 0.030 0.000 2.593 282 A HA 0.720 5.040 4.320 -0.000 0.000 0.290 282 A C -1.009 176.620 177.584 0.075 0.000 1.126 282 A CA -0.651 51.459 52.037 0.122 0.000 0.695 282 A CB 1.661 20.789 19.000 0.212 0.000 1.290 282 A HN 0.185 nan 8.150 nan 0.000 0.414 283 K N -0.751 119.697 120.400 0.080 0.000 2.499 283 K HA 0.792 5.112 4.320 -0.000 0.000 0.277 283 K C -0.860 175.757 176.600 0.028 0.000 1.025 283 K CA -0.621 55.691 56.287 0.041 0.000 0.900 283 K CB 1.748 34.265 32.500 0.029 0.000 1.494 283 K HN 0.631 nan 8.250 nan 0.000 0.442 284 S N -0.826 114.870 115.700 -0.007 0.000 2.478 284 S HA 0.422 4.892 4.470 -0.000 0.000 0.312 284 S C 0.636 175.205 174.600 -0.052 0.000 1.094 284 S CA -0.298 57.872 58.200 -0.049 0.000 1.081 284 S CB 1.028 64.184 63.200 -0.073 0.000 1.007 284 S HN 0.771 nan 8.310 nan 0.000 0.475 285 G N 2.352 111.110 108.800 -0.070 0.000 2.511 285 G HA2 0.383 4.343 3.960 -0.000 0.000 0.217 285 G HA3 0.383 4.343 3.960 -0.000 0.000 0.217 285 G C 0.902 175.762 174.900 -0.066 0.000 1.133 285 G CA 0.583 45.651 45.100 -0.054 0.000 0.792 285 G HN 1.310 nan 8.290 nan 0.000 0.539 286 G N -0.764 107.975 108.800 -0.102 0.000 3.845 286 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.198 286 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.198 286 G C 0.531 175.353 174.900 -0.130 0.000 0.890 286 G CA -0.330 44.715 45.100 -0.091 0.000 0.885 286 G HN 0.201 nan 8.290 nan 0.000 0.407 287 K N 0.662 120.925 120.400 -0.228 0.000 2.229 287 K HA 0.181 4.501 4.320 -0.000 0.000 0.250 287 K C 0.798 177.249 176.600 -0.248 0.000 1.016 287 K CA -0.187 55.904 56.287 -0.327 0.000 0.866 287 K CB 0.562 32.573 32.500 -0.815 0.000 1.028 287 K HN 0.007 nan 8.250 nan 0.000 0.514 288 K N 0.765 121.082 120.400 -0.138 0.000 2.487 288 K HA -0.012 4.308 4.320 -0.000 0.000 0.192 288 K C 0.002 176.631 176.600 0.049 0.000 1.027 288 K CA 0.549 56.832 56.287 -0.005 0.000 1.054 288 K CB -0.064 32.480 32.500 0.074 0.000 0.824 288 K HN 0.524 nan 8.250 nan 0.000 0.510 289 Y N -3.362 116.920 120.300 -0.031 0.000 2.570 289 Y HA 0.407 4.957 4.550 -0.000 0.000 0.345 289 Y C -0.352 175.533 175.900 -0.025 0.000 1.014 289 Y CA -1.707 56.365 58.100 -0.046 0.000 1.063 289 Y CB 0.458 38.870 38.460 -0.081 0.000 1.272 289 Y HN -0.257 nan 8.280 nan 0.000 0.477 290 c N 3.361 122.011 118.600 0.083 0.000 2.345 290 c HA 0.112 4.682 4.570 -0.000 0.000 0.349 290 c C 0.869 175.049 174.090 0.149 0.000 1.130 290 c CA -0.478 55.885 56.329 0.056 0.000 1.574 290 c CB -1.646 40.911 42.510 0.079 0.000 2.108 290 c HN 0.881 nan 8.230 nan 0.000 0.516 291 D N 0.855 121.295 120.400 0.067 0.000 2.349 291 D HA -0.010 4.630 4.640 -0.000 0.000 0.214 291 D C 0.240 176.745 176.300 0.342 0.000 1.063 291 D CA 0.226 54.347 54.000 0.202 0.000 0.847 291 D CB 0.117 40.951 40.800 0.057 0.000 0.933 291 D HN 0.440 nan 8.370 nan 0.000 0.513 292 T N 2.144 116.868 114.554 0.283 0.000 2.863 292 T HA 0.465 4.815 4.350 -0.000 0.000 0.285 292 T C -2.728 172.016 174.700 0.074 0.000 1.009 292 T CA -1.346 60.853 62.100 0.165 0.000 0.989 292 T CB 2.885 71.781 68.868 0.046 0.000 1.004 292 T HN -0.032 nan 8.240 nan 0.000 0.455 293 P HA 0.477 nan 4.420 nan 0.000 0.278 293 P C -0.149 177.116 177.300 -0.058 0.000 1.258 293 P CA -0.261 62.640 63.100 -0.332 0.000 0.811 293 P CB 1.241 32.455 31.700 -0.811 0.000 1.063 294 G N 0.159 109.020 108.800 0.101 0.000 2.938 294 G HA2 0.354 4.314 3.960 -0.000 0.000 0.258 294 G HA3 0.354 4.314 3.960 -0.000 0.000 0.258 294 G C -0.898 174.123 174.900 0.200 0.000 1.356 294 G CA -0.652 44.521 45.100 0.121 0.000 1.052 294 G HN 0.456 nan 8.290 nan 0.000 0.550 295 E N -0.216 120.103 120.200 0.198 0.000 2.259 295 E HA 0.480 4.830 4.350 -0.000 0.000 0.281 295 E C -1.260 175.564 176.600 0.373 0.000 1.027 295 E CA -0.073 56.474 56.400 0.245 0.000 0.838 295 E CB 1.383 31.251 29.700 0.280 0.000 1.066 295 E HN 0.520 nan 8.360 nan 0.000 0.401 296 Y N -0.087 120.331 120.300 0.196 0.000 2.741 296 Y HA 0.442 4.992 4.550 -0.000 0.000 0.339 296 Y C -2.059 173.824 175.900 -0.029 0.000 1.226 296 Y CA -1.395 56.682 58.100 -0.039 0.000 1.072 296 Y CB 1.145 39.551 38.460 -0.090 0.000 1.331 296 Y HN 0.596 nan 8.280 nan 0.000 0.453 297 W N 5.187 126.194 121.300 -0.489 0.000 2.499 297 W HA 0.348 5.008 4.660 -0.000 0.000 0.320 297 W C -0.433 175.947 176.519 -0.232 0.000 1.010 297 W CA -1.009 56.053 57.345 -0.471 0.000 1.267 297 W CB 2.122 30.977 29.460 -1.008 0.000 1.316 297 W HN 0.895 nan 8.180 nan 0.000 0.431 298 L N 5.276 126.247 121.223 -0.420 0.000 2.089 298 L HA 0.050 4.390 4.340 -0.000 0.000 0.213 298 L C 0.913 177.545 176.870 -0.396 0.000 1.079 298 L CA 2.883 57.553 54.840 -0.282 0.000 0.758 298 L CB -0.716 41.208 42.059 -0.226 0.000 0.891 298 L HN 0.682 nan 8.230 nan 0.000 0.433 299 G N -1.984 106.458 108.800 -0.598 0.000 2.931 299 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.675 299 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.675 299 G C 0.066 174.768 174.900 -0.329 0.000 1.339 299 G CA -0.039 44.891 45.100 -0.284 0.000 0.866 299 G HN 0.237 nan 8.290 nan 0.000 0.616 300 N N 0.292 118.813 118.700 -0.299 0.000 2.084 300 N HA -0.132 4.608 4.740 -0.000 0.000 0.190 300 N C 1.475 176.750 175.510 -0.391 0.000 1.030 300 N CA 1.295 53.987 53.050 -0.596 0.000 0.849 300 N CB 0.041 37.578 38.487 -1.584 0.000 1.012 300 N HN 0.591 nan 8.380 nan 0.000 0.423 301 D N 1.018 121.282 120.400 -0.226 0.000 2.144 301 D HA -0.118 4.522 4.640 -0.000 0.000 0.199 301 D C 1.681 177.958 176.300 -0.039 0.000 0.984 301 D CA 1.169 55.172 54.000 0.005 0.000 0.834 301 D CB -0.025 40.797 40.800 0.037 0.000 0.955 301 D HN 0.290 nan 8.370 nan 0.000 0.465 302 K N 0.231 120.542 120.400 -0.148 0.000 2.062 302 K HA 0.016 4.336 4.320 -0.000 0.000 0.205 302 K C 2.332 178.899 176.600 -0.056 0.000 1.051 302 K CA 0.518 56.709 56.287 -0.160 0.000 0.941 302 K CB 0.044 32.298 32.500 -0.410 0.000 0.719 302 K HN 0.138 nan 8.250 nan 0.000 0.440 303 I N 0.656 121.163 120.570 -0.104 0.000 2.315 303 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 303 I C 2.615 178.762 176.117 0.050 0.000 1.117 303 I CA 0.808 62.093 61.300 -0.024 0.000 1.404 303 I CB -0.327 37.625 38.000 -0.080 0.000 1.071 303 I HN 0.181 nan 8.210 nan 0.000 0.419 304 S N 0.539 116.264 115.700 0.042 0.000 2.344 304 S HA -0.278 4.192 4.470 -0.000 0.000 0.217 304 S C 2.139 176.776 174.600 0.061 0.000 1.033 304 S CA 1.558 59.806 58.200 0.079 0.000 1.017 304 S CB -0.375 62.931 63.200 0.175 0.000 0.941 304 S HN 0.400 nan 8.310 nan 0.000 0.430 305 Q N 0.502 120.345 119.800 0.071 0.000 2.173 305 Q HA -0.158 4.182 4.340 -0.000 0.000 0.208 305 Q C 2.232 178.277 176.000 0.076 0.000 0.989 305 Q CA 1.677 57.524 55.803 0.073 0.000 0.872 305 Q CB -0.516 28.274 28.738 0.088 0.000 0.909 305 Q HN 0.661 nan 8.270 nan 0.000 0.420 306 L N 0.077 121.353 121.223 0.089 0.000 2.027 306 L HA -0.186 4.154 4.340 -0.000 0.000 0.206 306 L C 2.668 179.587 176.870 0.082 0.000 1.074 306 L CA 1.897 56.794 54.840 0.095 0.000 0.745 306 L CB -0.862 41.267 42.059 0.116 0.000 0.898 306 L HN 0.357 nan 8.230 nan 0.000 0.433 307 T N -3.444 111.161 114.554 0.085 0.000 2.929 307 T HA -0.145 4.205 4.350 -0.000 0.000 0.271 307 T C 1.731 176.444 174.700 0.022 0.000 1.085 307 T CA 0.673 62.815 62.100 0.069 0.000 1.125 307 T CB -0.160 68.709 68.868 0.002 0.000 0.874 307 T HN 0.092 nan 8.240 nan 0.000 0.494 308 K N 0.699 121.105 120.400 0.011 0.000 2.486 308 K HA 0.305 4.625 4.320 -0.000 0.000 0.194 308 K C 1.979 178.589 176.600 0.016 0.000 1.033 308 K CA 0.145 56.428 56.287 -0.006 0.000 1.004 308 K CB -0.322 32.171 32.500 -0.012 0.000 0.798 308 K HN 0.495 nan 8.250 nan 0.000 0.495 309 I N 0.011 120.600 120.570 0.032 0.000 2.179 309 I HA -0.188 3.982 4.170 -0.000 0.000 0.242 309 I C 1.354 177.488 176.117 0.029 0.000 1.088 309 I CA 1.074 62.394 61.300 0.033 0.000 1.357 309 I CB -0.006 38.012 38.000 0.031 0.000 1.051 309 I HN 0.146 nan 8.210 nan 0.000 0.409 310 G N -1.141 107.680 108.800 0.035 0.000 2.488 310 G HA2 0.335 4.295 3.960 -0.000 0.000 0.301 310 G HA3 0.335 4.295 3.960 -0.000 0.000 0.301 310 G C -2.952 171.989 174.900 0.069 0.000 1.339 310 G CA -0.773 44.353 45.100 0.044 0.000 0.803 310 G HN -0.273 nan 8.290 nan 0.000 0.482 311 P HA 0.234 nan 4.420 nan 0.000 0.256 311 P C -0.342 177.069 177.300 0.184 0.000 1.173 311 P CA 0.781 63.976 63.100 0.157 0.000 0.768 311 P CB 0.493 32.313 31.700 0.200 0.000 0.758 312 T N 3.907 118.564 114.554 0.172 0.000 2.841 312 T HA 0.483 4.833 4.350 -0.000 0.000 0.283 312 T C -0.086 174.722 174.700 0.180 0.000 1.000 312 T CA -0.955 61.248 62.100 0.171 0.000 0.977 312 T CB 1.352 70.341 68.868 0.202 0.000 0.979 312 T HN 0.294 nan 8.240 nan 0.000 0.446 313 K N 0.365 120.825 120.400 0.101 0.000 2.221 313 K HA 0.868 5.188 4.320 -0.000 0.000 0.243 313 K C -1.305 175.348 176.600 0.088 0.000 0.968 313 K CA -0.985 55.329 56.287 0.046 0.000 0.846 313 K CB 2.121 34.543 32.500 -0.131 0.000 1.141 313 K HN 0.353 nan 8.250 nan 0.000 0.434 314 V N 2.817 122.731 119.914 0.000 0.000 2.588 314 V HA 0.437 4.557 4.120 -0.000 0.000 0.304 314 V C -1.781 174.272 176.094 -0.068 0.000 1.042 314 V CA -1.019 61.168 62.300 -0.189 0.000 0.877 314 V CB 1.671 32.920 31.823 -0.956 0.000 0.996 314 V HN 0.735 nan 8.190 nan 0.000 0.425 315 L N 8.062 129.184 121.223 -0.168 0.000 2.294 315 L HA 0.652 4.992 4.340 -0.000 0.000 0.283 315 L C -0.688 175.999 176.870 -0.305 0.000 1.015 315 L CA 0.159 54.795 54.840 -0.340 0.000 0.831 315 L CB 1.134 42.688 42.059 -0.842 0.000 1.217 315 L HN 0.615 nan 8.230 nan 0.000 0.420 316 I N 5.165 125.609 120.570 -0.209 0.000 2.312 316 I HA 0.344 4.514 4.170 -0.000 0.000 0.290 316 I C -0.163 175.738 176.117 -0.359 0.000 1.008 316 I CA -0.295 60.867 61.300 -0.231 0.000 1.226 316 I CB 0.881 38.787 38.000 -0.157 0.000 1.371 316 I HN 0.627 nan 8.210 nan 0.000 0.468 317 E N 8.016 128.010 120.200 -0.344 0.000 2.244 317 E HA 0.786 5.136 4.350 -0.000 0.000 0.266 317 E C -0.734 175.668 176.600 -0.331 0.000 0.914 317 E CA -1.005 55.176 56.400 -0.366 0.000 0.794 317 E CB 2.744 32.250 29.700 -0.324 0.000 1.210 317 E HN 0.525 nan 8.360 nan 0.000 0.414 318 M N -0.439 118.955 119.600 -0.343 0.000 2.644 318 M HA 0.600 5.080 4.480 -0.000 0.000 0.273 318 M C -1.593 174.605 176.300 -0.169 0.000 1.253 318 M CA -0.843 54.320 55.300 -0.228 0.000 0.852 318 M CB 2.782 35.261 32.600 -0.200 0.000 1.708 318 M HN 0.534 nan 8.290 nan 0.000 0.471 319 E N 1.129 121.313 120.200 -0.026 0.000 2.356 319 E HA 0.406 4.756 4.350 -0.000 0.000 0.275 319 E C -1.847 174.847 176.600 0.157 0.000 0.904 319 E CA -0.572 55.855 56.400 0.045 0.000 0.757 319 E CB 2.543 32.195 29.700 -0.080 0.000 1.232 319 E HN 0.812 nan 8.360 nan 0.000 0.442 320 D N 1.052 121.619 120.400 0.277 0.000 2.511 320 D HA 0.113 4.753 4.640 -0.000 0.000 0.276 320 D C 0.274 176.630 176.300 0.092 0.000 1.220 320 D CA -0.335 53.846 54.000 0.300 0.000 1.077 320 D CB 0.159 41.070 40.800 0.185 0.000 1.126 320 D HN 0.515 nan 8.370 nan 0.000 0.583 321 W N -1.074 120.334 121.300 0.181 0.000 3.256 321 W HA 0.251 4.911 4.660 -0.000 0.000 0.269 321 W C 1.515 178.063 176.519 0.048 0.000 1.310 321 W CA -0.330 57.037 57.345 0.036 0.000 1.673 321 W CB -0.340 29.084 29.460 -0.061 0.000 1.115 321 W HN 0.360 nan 8.180 nan 0.000 0.686 322 N N -0.434 118.400 118.700 0.224 0.000 2.322 322 N HA 0.056 4.796 4.740 -0.000 0.000 0.181 322 N C 1.588 177.150 175.510 0.087 0.000 1.088 322 N CA 1.279 54.416 53.050 0.144 0.000 0.885 322 N CB 0.719 39.276 38.487 0.117 0.000 1.013 322 N HN 0.139 nan 8.380 nan 0.000 0.472 323 G N 0.321 109.162 108.800 0.068 0.000 2.205 323 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.180 323 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.180 323 G C -0.605 174.323 174.900 0.047 0.000 1.004 323 G CA -0.291 44.828 45.100 0.032 0.000 0.670 323 G HN 0.277 nan 8.290 nan 0.000 0.496 324 D N 1.121 121.585 120.400 0.107 0.000 2.264 324 D HA 0.563 5.203 4.640 -0.000 0.000 0.249 324 D C 0.416 176.797 176.300 0.135 0.000 1.070 324 D CA 0.352 54.436 54.000 0.141 0.000 0.912 324 D CB 1.204 42.147 40.800 0.238 0.000 1.193 324 D HN 0.385 nan 8.370 nan 0.000 0.427 325 K N 0.178 120.570 120.400 -0.013 0.000 2.385 325 K HA 0.699 5.019 4.320 -0.000 0.000 0.248 325 K C -0.631 175.737 176.600 -0.388 0.000 0.955 325 K CA -1.010 55.165 56.287 -0.187 0.000 0.816 325 K CB 2.596 34.998 32.500 -0.165 0.000 1.250 325 K HN 0.281 nan 8.250 nan 0.000 0.434 326 V N -2.452 117.092 119.914 -0.616 0.000 3.206 326 V HA 0.819 4.939 4.120 -0.000 0.000 0.305 326 V C -1.087 174.662 176.094 -0.576 0.000 1.257 326 V CA -0.766 61.122 62.300 -0.687 0.000 1.057 326 V CB 1.791 32.901 31.823 -1.189 0.000 1.075 326 V HN 0.984 nan 8.190 nan 0.000 0.443 327 S N -0.280 115.131 115.700 -0.482 0.000 2.656 327 S HA 0.992 5.462 4.470 -0.000 0.000 0.273 327 S C -0.607 173.791 174.600 -0.336 0.000 1.168 327 S CA -0.380 57.563 58.200 -0.428 0.000 0.817 327 S CB 1.519 64.502 63.200 -0.362 0.000 1.146 327 S HN 2.576 nan 8.310 nan 0.000 0.475 328 A N 0.686 123.338 122.820 -0.281 0.000 2.442 328 A HA 0.710 5.030 4.320 -0.000 0.000 0.284 328 A C -1.562 175.918 177.584 -0.172 0.000 1.058 328 A CA -0.478 51.484 52.037 -0.124 0.000 0.738 328 A CB 1.102 20.253 19.000 0.252 0.000 1.242 328 A HN 0.957 nan 8.150 nan 0.000 0.421 329 L N 2.369 123.358 121.223 -0.391 0.000 2.296 329 L HA 0.683 5.023 4.340 -0.000 0.000 0.286 329 L C -1.530 175.104 176.870 -0.394 0.000 1.023 329 L CA -0.365 54.301 54.840 -0.290 0.000 0.812 329 L CB 0.686 42.581 42.059 -0.274 0.000 1.223 329 L HN 0.578 nan 8.230 nan 0.000 0.421 330 Y N 4.492 124.773 120.300 -0.031 0.000 2.842 330 Y HA 0.330 4.880 4.550 -0.000 0.000 0.334 330 Y C 1.466 177.343 175.900 -0.038 0.000 1.019 330 Y CA -0.260 57.863 58.100 0.037 0.000 1.258 330 Y CB 1.522 40.064 38.460 0.136 0.000 1.106 330 Y HN 0.802 nan 8.280 nan 0.000 0.545 331 G N 1.919 110.675 108.800 -0.073 0.000 2.626 331 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.224 331 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.224 331 G C 0.832 175.612 174.900 -0.199 0.000 1.095 331 G CA 0.925 45.827 45.100 -0.330 0.000 0.738 331 G HN 0.724 nan 8.290 nan 0.000 0.600 332 G N -1.035 107.800 108.800 0.058 0.000 2.487 332 G HA2 0.525 4.485 3.960 -0.000 0.000 0.314 332 G HA3 0.525 4.485 3.960 -0.000 0.000 0.314 332 G C -1.789 173.239 174.900 0.214 0.000 1.267 332 G CA -0.710 44.460 45.100 0.116 0.000 0.937 332 G HN 0.135 nan 8.290 nan 0.000 0.481 333 F N 2.177 122.128 119.950 0.002 0.000 2.607 333 F HA 0.704 5.230 4.527 -0.000 0.000 0.322 333 F C -0.534 175.240 175.800 -0.042 0.000 1.176 333 F CA -0.343 57.638 58.000 -0.031 0.000 0.977 333 F CB 2.308 41.304 39.000 -0.006 0.000 1.242 333 F HN 0.487 nan 8.300 nan 0.000 0.465 334 T N 6.751 120.864 114.554 -0.735 0.000 2.894 334 T HA 0.671 5.021 4.350 -0.000 0.000 0.309 334 T C -1.270 173.025 174.700 -0.675 0.000 1.208 334 T CA -0.589 61.184 62.100 -0.545 0.000 1.016 334 T CB 2.008 70.716 68.868 -0.266 0.000 1.192 334 T HN 0.441 nan 8.240 nan 0.000 0.491 335 I N 2.294 122.632 120.570 -0.387 0.000 2.560 335 I HA 0.239 4.409 4.170 -0.000 0.000 0.283 335 I C -0.291 175.853 176.117 0.045 0.000 1.115 335 I CA -0.819 60.380 61.300 -0.170 0.000 1.066 335 I CB 1.456 39.399 38.000 -0.095 0.000 1.221 335 I HN 0.608 nan 8.210 nan 0.000 0.450 336 H N 4.861 123.964 119.070 0.056 0.000 2.730 336 H HA 0.141 4.697 4.556 -0.000 0.000 0.376 336 H C 0.016 175.434 175.328 0.149 0.000 1.299 336 H CA 0.356 56.455 56.048 0.085 0.000 1.447 336 H CB 0.871 30.679 29.762 0.077 0.000 1.493 336 H HN 0.671 nan 8.280 nan 0.000 0.619 337 N N 0.063 119.052 118.700 0.482 0.000 2.255 337 N HA -0.102 4.638 4.740 -0.000 0.000 0.253 337 N C 1.065 176.487 175.510 -0.146 0.000 1.313 337 N CA 0.124 53.309 53.050 0.226 0.000 0.912 337 N CB 0.220 38.826 38.487 0.199 0.000 1.145 337 N HN 0.725 nan 8.380 nan 0.000 0.511 338 E N -1.149 118.868 120.200 -0.305 0.000 2.077 338 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 338 E C 1.840 178.284 176.600 -0.260 0.000 0.989 338 E CA 1.330 57.360 56.400 -0.617 0.000 0.800 338 E CB -0.819 28.800 29.700 -0.135 0.000 0.746 338 E HN 0.767 nan 8.360 nan 0.000 0.452 339 G N 0.441 109.164 108.800 -0.128 0.000 2.479 339 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.220 339 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 339 G C 1.259 176.066 174.900 -0.155 0.000 1.115 339 G CA 0.581 45.614 45.100 -0.111 0.000 0.757 339 G HN 0.198 nan 8.290 nan 0.000 0.560 340 N N 0.420 119.015 118.700 -0.176 0.000 2.321 340 N HA 0.104 4.844 4.740 -0.000 0.000 0.242 340 N C -0.041 175.496 175.510 0.044 0.000 1.141 340 N CA -0.084 52.882 53.050 -0.139 0.000 0.864 340 N CB 0.319 38.586 38.487 -0.367 0.000 1.100 340 N HN 0.283 nan 8.380 nan 0.000 0.510 341 K N 0.291 120.669 120.400 -0.037 0.000 3.012 341 K HA -0.237 4.083 4.320 -0.000 0.000 0.259 341 K C -0.801 176.063 176.600 0.441 0.000 0.989 341 K CA 0.317 56.706 56.287 0.170 0.000 0.728 341 K CB -1.836 30.707 32.500 0.072 0.000 1.260 341 K HN 0.278 nan 8.250 nan 0.000 0.480 342 Y N -1.713 118.843 120.300 0.425 0.000 3.396 342 Y HA -0.312 4.238 4.550 -0.000 0.000 0.214 342 Y C 0.903 177.132 175.900 0.548 0.000 1.203 342 Y CA 1.358 59.702 58.100 0.406 0.000 1.401 342 Y CB -2.241 36.376 38.460 0.262 0.000 1.409 342 Y HN 0.513 nan 8.280 nan 0.000 0.594 343 Q N 0.739 120.854 119.800 0.526 0.000 2.308 343 Q HA 0.182 4.522 4.340 -0.000 0.000 0.313 343 Q C 0.272 176.306 176.000 0.057 0.000 1.075 343 Q CA -0.225 55.782 55.803 0.340 0.000 0.995 343 Q CB 0.372 29.243 28.738 0.221 0.000 1.107 343 Q HN 0.457 nan 8.270 nan 0.000 0.380 344 L N 3.247 124.312 121.223 -0.264 0.000 2.439 344 L HA 0.520 4.860 4.340 -0.000 0.000 0.261 344 L C -0.825 175.774 176.870 -0.451 0.000 1.153 344 L CA 0.527 54.908 54.840 -0.765 0.000 0.808 344 L CB 1.802 42.972 42.059 -1.481 0.000 1.126 344 L HN 0.612 nan 8.230 nan 0.000 0.460 345 S N 2.629 118.043 115.700 -0.476 0.000 2.582 345 S HA 0.701 5.171 4.470 -0.000 0.000 0.287 345 S C -1.120 173.346 174.600 -0.222 0.000 1.146 345 S CA -0.027 58.008 58.200 -0.274 0.000 0.941 345 S CB 0.423 63.505 63.200 -0.196 0.000 1.115 345 S HN 1.206 nan 8.310 nan 0.000 0.458 346 V N 1.561 121.420 119.914 -0.092 0.000 3.105 346 V HA 1.084 5.204 4.120 -0.000 0.000 0.311 346 V C -0.303 175.875 176.094 0.140 0.000 1.287 346 V CA -0.125 62.208 62.300 0.055 0.000 1.066 346 V CB 1.164 32.998 31.823 0.018 0.000 1.105 346 V HN 1.608 nan 8.190 nan 0.000 0.462 347 S N -1.609 114.254 115.700 0.271 0.000 2.655 347 S HA 0.363 4.833 4.470 -0.000 0.000 0.263 347 S C -0.702 174.033 174.600 0.225 0.000 1.091 347 S CA -0.299 58.036 58.200 0.224 0.000 0.865 347 S CB 0.430 63.709 63.200 0.131 0.000 1.146 347 S HN 1.842 nan 8.310 nan 0.000 0.482 348 N N 0.189 118.975 118.700 0.144 0.000 2.702 348 N HA -0.212 4.528 4.740 -0.000 0.000 0.255 348 N C -0.270 175.241 175.510 0.002 0.000 0.983 348 N CA 1.144 54.239 53.050 0.075 0.000 0.768 348 N CB -1.529 36.983 38.487 0.041 0.000 0.918 348 N HN 0.757 nan 8.380 nan 0.000 0.540 349 Y N 1.040 121.275 120.300 -0.110 0.000 2.607 349 Y HA 0.201 4.751 4.550 -0.000 0.000 0.348 349 Y C 0.613 176.363 175.900 -0.249 0.000 1.261 349 Y CA 0.354 58.226 58.100 -0.381 0.000 1.480 349 Y CB 0.621 38.876 38.460 -0.342 0.000 1.358 349 Y HN 0.252 nan 8.280 nan 0.000 0.630 350 K N 2.992 122.441 120.400 -1.585 0.000 2.577 350 K HA 0.521 4.841 4.320 -0.000 0.000 0.267 350 K C -1.221 174.723 176.600 -1.094 0.000 0.979 350 K CA 0.134 55.750 56.287 -1.118 0.000 0.942 350 K CB 0.608 32.819 32.500 -0.483 0.000 1.343 350 K HN 1.209 nan 8.250 nan 0.000 0.436 351 G N 1.854 110.165 108.800 -0.815 0.000 2.337 351 G HA2 0.078 4.038 3.960 -0.000 0.000 0.298 351 G HA3 0.078 4.038 3.960 -0.000 0.000 0.298 351 G C -1.230 173.598 174.900 -0.119 0.000 1.335 351 G CA -0.367 44.489 45.100 -0.407 0.000 0.875 351 G HN 0.609 nan 8.290 nan 0.000 0.579 352 N N -0.812 117.824 118.700 -0.107 0.000 2.234 352 N HA 0.409 5.149 4.740 -0.000 0.000 0.227 352 N C 1.172 176.628 175.510 -0.090 0.000 1.151 352 N CA 0.834 53.850 53.050 -0.056 0.000 0.865 352 N CB 1.078 39.498 38.487 -0.111 0.000 1.066 352 N HN 0.862 nan 8.380 nan 0.000 0.515 353 A N -0.031 122.767 122.820 -0.038 0.000 2.220 353 A HA 0.603 4.923 4.320 -0.000 0.000 0.211 353 A C 1.005 178.839 177.584 0.417 0.000 1.176 353 A CA 0.323 52.322 52.037 -0.062 0.000 0.834 353 A CB -0.364 18.415 19.000 -0.367 0.000 0.868 353 A HN 0.628 nan 8.150 nan 0.000 0.488 354 G N 0.168 109.214 108.800 0.410 0.000 3.436 354 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.685 354 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.685 354 G C -0.385 174.600 174.900 0.142 0.000 1.039 354 G CA -0.141 45.119 45.100 0.268 0.000 0.879 354 G HN 0.708 nan 8.290 nan 0.000 0.478 355 N N 1.408 119.773 118.700 -0.560 0.000 2.383 355 N HA 0.306 5.046 4.740 -0.000 0.000 0.295 355 N C 1.595 177.016 175.510 -0.148 0.000 1.281 355 N CA 0.621 53.255 53.050 -0.694 0.000 1.048 355 N CB 0.008 37.762 38.487 -1.222 0.000 1.455 355 N HN 0.931 nan 8.380 nan 0.000 0.488 356 A N 3.745 126.548 122.820 -0.028 0.000 2.132 356 A HA 0.080 4.400 4.320 -0.000 0.000 0.213 356 A C 1.830 179.396 177.584 -0.030 0.000 1.154 356 A CA 0.194 52.094 52.037 -0.227 0.000 0.753 356 A CB 0.059 18.581 19.000 -0.797 0.000 0.826 356 A HN 0.671 nan 8.150 nan 0.000 0.469 357 L N -1.452 119.849 121.223 0.129 0.000 2.270 357 L HA 0.027 4.367 4.340 -0.000 0.000 0.210 357 L C 2.468 179.388 176.870 0.083 0.000 1.104 357 L CA 0.848 55.777 54.840 0.147 0.000 0.804 357 L CB -0.317 41.665 42.059 -0.128 0.000 0.937 357 L HN 0.401 nan 8.230 nan 0.000 0.450 358 M N -1.403 118.261 119.600 0.106 0.000 2.730 358 M HA 0.027 4.507 4.480 -0.000 0.000 0.258 358 M C 1.206 177.507 176.300 0.001 0.000 1.279 358 M CA 0.883 56.224 55.300 0.068 0.000 1.183 358 M CB 0.324 33.014 32.600 0.151 0.000 1.291 358 M HN 0.057 nan 8.290 nan 0.000 0.518 359 E N 0.584 120.765 120.200 -0.032 0.000 2.481 359 E HA 0.279 4.629 4.350 -0.000 0.000 0.198 359 E C 0.613 177.158 176.600 -0.092 0.000 1.027 359 E CA -0.084 56.279 56.400 -0.062 0.000 0.900 359 E CB 0.574 30.229 29.700 -0.076 0.000 0.993 359 E HN 0.486 nan 8.360 nan 0.000 0.482 360 G N 1.695 110.428 108.800 -0.112 0.000 2.804 360 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.230 360 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.230 360 G C 0.059 174.864 174.900 -0.157 0.000 1.386 360 G CA -0.617 44.393 45.100 -0.151 0.000 0.875 360 G HN 0.399 nan 8.290 nan 0.000 0.557 361 A N -0.244 122.471 122.820 -0.175 0.000 2.511 361 A HA 0.588 4.908 4.320 -0.000 0.000 0.242 361 A C 1.807 179.275 177.584 -0.192 0.000 1.069 361 A CA 1.341 53.271 52.037 -0.179 0.000 0.763 361 A CB 0.275 19.160 19.000 -0.191 0.000 1.001 361 A HN 2.407 nan 8.150 nan 0.000 0.498 362 S N 1.254 116.858 115.700 -0.159 0.000 2.461 362 S HA -0.134 4.336 4.470 -0.000 0.000 0.228 362 S C 1.351 175.796 174.600 -0.258 0.000 1.005 362 S CA 0.961 59.067 58.200 -0.157 0.000 0.942 362 S CB -0.109 63.051 63.200 -0.066 0.000 0.776 362 S HN 0.849 nan 8.310 nan 0.000 0.514 363 Q N 0.701 120.344 119.800 -0.262 0.000 2.360 363 Q HA 0.338 4.678 4.340 -0.000 0.000 0.202 363 Q C 0.521 176.196 176.000 -0.542 0.000 0.915 363 Q CA 0.003 55.617 55.803 -0.315 0.000 0.943 363 Q CB -0.240 28.412 28.738 -0.144 0.000 1.064 363 Q HN 0.508 nan 8.270 nan 0.000 0.511 364 L N 0.516 121.400 121.223 -0.565 0.000 2.365 364 L HA 0.534 4.874 4.340 -0.000 0.000 0.267 364 L C -0.767 175.642 176.870 -0.769 0.000 1.033 364 L CA -1.197 53.335 54.840 -0.514 0.000 0.802 364 L CB 0.996 42.895 42.059 -0.266 0.000 1.267 364 L HN -0.046 nan 8.230 nan 0.000 0.457 365 Y N -1.109 119.164 120.300 -0.044 0.000 2.545 365 Y HA 0.563 5.113 4.550 -0.000 0.000 0.348 365 Y C 0.873 176.749 175.900 -0.039 0.000 1.002 365 Y CA -0.068 58.010 58.100 -0.037 0.000 1.039 365 Y CB 1.643 40.086 38.460 -0.028 0.000 1.271 365 Y HN 0.804 nan 8.280 nan 0.000 0.467 366 G N 1.129 110.009 108.800 0.134 0.000 2.632 366 G HA2 -0.449 3.511 3.960 -0.000 0.000 0.322 366 G HA3 -0.449 3.511 3.960 -0.000 0.000 0.322 366 G C 1.234 176.142 174.900 0.013 0.000 1.326 366 G CA 1.020 46.155 45.100 0.058 0.000 0.986 366 G HN 0.899 nan 8.290 nan 0.000 0.541 367 E N -0.031 120.172 120.200 0.004 0.000 2.197 367 E HA -0.308 4.042 4.350 -0.000 0.000 0.205 367 E C 2.343 178.917 176.600 -0.044 0.000 1.029 367 E CA 2.031 58.420 56.400 -0.018 0.000 0.828 367 E CB -0.188 29.504 29.700 -0.013 0.000 0.737 367 E HN 0.495 nan 8.360 nan 0.000 0.464 368 N N 0.356 119.030 118.700 -0.043 0.000 2.028 368 N HA -0.198 4.542 4.740 -0.000 0.000 0.194 368 N C 1.865 177.308 175.510 -0.113 0.000 1.050 368 N CA 1.404 54.405 53.050 -0.083 0.000 0.848 368 N CB -0.667 37.777 38.487 -0.072 0.000 1.038 368 N HN 0.206 nan 8.380 nan 0.000 0.423 369 R N 0.564 120.998 120.500 -0.110 0.000 2.096 369 R HA -0.103 4.237 4.340 -0.000 0.000 0.240 369 R C 1.699 177.929 176.300 -0.116 0.000 1.139 369 R CA 1.877 57.896 56.100 -0.135 0.000 0.952 369 R CB -0.463 29.758 30.300 -0.131 0.000 0.854 369 R HN 0.176 nan 8.270 nan 0.000 0.436 370 T N 1.737 116.241 114.554 -0.083 0.000 2.849 370 T HA -0.171 4.179 4.350 -0.000 0.000 0.270 370 T C 1.552 176.197 174.700 -0.092 0.000 1.066 370 T CA 1.764 63.819 62.100 -0.074 0.000 1.130 370 T CB -0.159 68.682 68.868 -0.045 0.000 0.864 370 T HN 0.517 nan 8.240 nan 0.000 0.481 371 M N 1.123 120.659 119.600 -0.108 0.000 2.561 371 M HA 0.183 4.663 4.480 -0.000 0.000 0.238 371 M C 1.087 177.291 176.300 -0.161 0.000 1.131 371 M CA 0.608 55.835 55.300 -0.121 0.000 1.046 371 M CB -0.414 32.106 32.600 -0.133 0.000 1.532 371 M HN 0.064 nan 8.290 nan 0.000 0.497 372 T N -0.830 113.611 114.554 -0.189 0.000 3.268 372 T HA 0.535 4.885 4.350 -0.000 0.000 0.258 372 T C -0.194 174.304 174.700 -0.336 0.000 0.966 372 T CA -0.469 61.482 62.100 -0.249 0.000 0.952 372 T CB -0.468 68.268 68.868 -0.220 0.000 1.132 372 T HN 0.350 nan 8.240 nan 0.000 0.536 373 I N 1.881 122.265 120.570 -0.309 0.000 2.389 373 I HA 0.372 4.542 4.170 -0.000 0.000 0.288 373 I C 0.972 176.913 176.117 -0.293 0.000 0.999 373 I CA -1.075 60.065 61.300 -0.268 0.000 1.129 373 I CB 1.592 39.514 38.000 -0.131 0.000 1.288 373 I HN 0.325 nan 8.210 nan 0.000 0.444 374 H N 3.176 122.254 119.070 0.013 0.000 2.431 374 H HA 0.044 4.600 4.556 -0.000 0.000 0.295 374 H C 0.756 176.029 175.328 -0.092 0.000 1.038 374 H CA 0.273 56.321 56.048 -0.000 0.000 1.360 374 H CB -0.007 29.772 29.762 0.028 0.000 1.433 374 H HN 0.493 nan 8.280 nan 0.000 0.536 375 N N 0.832 119.528 118.700 -0.008 0.000 2.294 375 N HA -0.071 4.669 4.740 -0.000 0.000 0.263 375 N C 1.303 176.754 175.510 -0.098 0.000 1.281 375 N CA 1.481 54.480 53.050 -0.085 0.000 0.846 375 N CB 0.192 38.652 38.487 -0.045 0.000 1.061 375 N HN 0.624 nan 8.380 nan 0.000 0.478 376 G N 2.566 111.276 108.800 -0.150 0.000 2.241 376 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.244 376 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.244 376 G C 0.217 174.969 174.900 -0.246 0.000 0.998 376 G CA 0.360 45.358 45.100 -0.171 0.000 0.621 376 G HN 0.561 nan 8.290 nan 0.000 0.519 377 M N 0.483 119.998 119.600 -0.142 0.000 2.232 377 M HA 0.472 4.952 4.480 -0.000 0.000 0.321 377 M C 0.805 177.113 176.300 0.013 0.000 1.101 377 M CA -0.772 54.486 55.300 -0.070 0.000 1.181 377 M CB -0.371 32.309 32.600 0.134 0.000 1.432 377 M HN 0.187 nan 8.290 nan 0.000 0.457 378 Y N -0.294 120.179 120.300 0.288 0.000 2.408 378 Y HA 0.366 4.916 4.550 -0.000 0.000 0.324 378 Y C -0.112 176.047 175.900 0.433 0.000 1.302 378 Y CA -0.606 57.714 58.100 0.366 0.000 1.384 378 Y CB 0.821 39.425 38.460 0.239 0.000 1.367 378 Y HN 0.479 nan 8.280 nan 0.000 0.525 379 F N 1.357 121.599 119.950 0.487 0.000 2.404 379 F HA 0.516 5.043 4.527 -0.000 0.000 0.339 379 F C -0.402 175.588 175.800 0.318 0.000 1.105 379 F CA -0.405 57.670 58.000 0.125 0.000 1.087 379 F CB 0.825 39.849 39.000 0.041 0.000 1.143 379 F HN 0.413 nan 8.300 nan 0.000 0.491 380 S N 2.351 117.816 115.700 -0.391 0.000 2.546 380 S HA 0.760 5.230 4.470 -0.000 0.000 0.274 380 S C -0.657 173.826 174.600 -0.195 0.000 1.121 380 S CA -0.683 57.504 58.200 -0.020 0.000 0.887 380 S CB 1.546 64.809 63.200 0.104 0.000 1.094 380 S HN 0.787 nan 8.310 nan 0.000 0.474 381 T N -1.015 113.586 114.554 0.078 0.000 2.926 381 T HA 0.494 4.844 4.350 -0.000 0.000 0.289 381 T C 0.820 175.541 174.700 0.034 0.000 1.054 381 T CA -0.708 61.395 62.100 0.004 0.000 1.015 381 T CB 0.432 69.345 68.868 0.075 0.000 1.167 381 T HN 0.949 nan 8.240 nan 0.000 0.526 382 Y N 0.602 120.965 120.300 0.106 0.000 2.556 382 Y HA 0.017 4.567 4.550 -0.000 0.000 0.290 382 Y C 1.073 177.014 175.900 0.069 0.000 1.149 382 Y CA 1.178 59.321 58.100 0.072 0.000 1.329 382 Y CB -0.854 37.645 38.460 0.065 0.000 0.975 382 Y HN 0.687 nan 8.280 nan 0.000 0.561 383 D N -0.524 119.802 120.400 -0.123 0.000 2.501 383 D HA 0.198 4.838 4.640 -0.000 0.000 0.224 383 D C -0.315 175.963 176.300 -0.037 0.000 1.202 383 D CA -0.291 53.705 54.000 -0.007 0.000 0.829 383 D CB -0.005 40.742 40.800 -0.088 0.000 1.023 383 D HN 0.261 nan 8.370 nan 0.000 0.499 384 R N 0.816 121.300 120.500 -0.026 0.000 2.605 384 R HA 0.231 4.571 4.340 -0.000 0.000 0.291 384 R C -2.007 174.270 176.300 -0.039 0.000 1.226 384 R CA -0.380 55.655 56.100 -0.109 0.000 0.981 384 R CB 0.837 31.002 30.300 -0.224 0.000 1.215 384 R HN -0.186 nan 8.270 nan 0.000 0.428 385 D N 2.030 122.400 120.400 -0.050 0.000 2.313 385 D HA 0.288 4.928 4.640 -0.000 0.000 0.239 385 D C -0.430 175.873 176.300 0.004 0.000 1.142 385 D CA 0.091 54.091 54.000 0.001 0.000 0.847 385 D CB 0.871 41.665 40.800 -0.009 0.000 1.082 385 D HN 0.486 nan 8.370 nan 0.000 0.480 386 N N 2.764 121.513 118.700 0.082 0.000 2.217 386 N HA 0.044 4.784 4.740 -0.000 0.000 0.239 386 N C -0.871 174.788 175.510 0.248 0.000 1.330 386 N CA -0.312 52.816 53.050 0.130 0.000 0.838 386 N CB 0.538 39.111 38.487 0.143 0.000 1.287 386 N HN 0.511 nan 8.380 nan 0.000 0.498 387 D N -1.079 119.456 120.400 0.225 0.000 2.398 387 D HA 0.250 4.890 4.640 -0.000 0.000 0.247 387 D C 1.397 177.849 176.300 0.253 0.000 1.227 387 D CA -0.405 53.760 54.000 0.274 0.000 0.980 387 D CB 0.402 41.378 40.800 0.294 0.000 1.106 387 D HN -0.038 nan 8.370 nan 0.000 0.493 388 G N -1.390 107.553 108.800 0.238 0.000 3.383 388 G HA2 0.008 3.968 3.960 -0.000 0.000 0.251 388 G HA3 0.008 3.968 3.960 -0.000 0.000 0.251 388 G C -0.817 174.225 174.900 0.236 0.000 1.203 388 G CA -0.609 44.606 45.100 0.192 0.000 0.852 388 G HN 0.396 nan 8.290 nan 0.000 0.531 389 W N 1.461 122.792 121.300 0.051 0.000 2.295 389 W HA 0.573 5.233 4.660 -0.000 0.000 0.333 389 W C -1.132 175.401 176.519 0.024 0.000 0.990 389 W CA -2.260 55.101 57.345 0.026 0.000 1.453 389 W CB 0.400 29.866 29.460 0.010 0.000 1.263 389 W HN -0.226 nan 8.180 nan 0.000 0.380 390 L N 6.349 127.748 121.223 0.294 0.000 2.454 390 L HA 0.262 4.602 4.340 -0.000 0.000 0.284 390 L C 0.583 177.461 176.870 0.012 0.000 1.139 390 L CA 0.617 55.525 54.840 0.113 0.000 0.911 390 L CB -0.201 41.922 42.059 0.106 0.000 1.262 390 L HN 0.177 nan 8.230 nan 0.000 0.453 391 T N -0.419 114.051 114.554 -0.140 0.000 2.865 391 T HA 0.506 4.855 4.350 -0.000 0.000 0.294 391 T C 0.921 175.521 174.700 -0.167 0.000 1.119 391 T CA -0.073 61.890 62.100 -0.229 0.000 1.007 391 T CB 1.935 70.471 68.868 -0.552 0.000 1.225 391 T HN 0.529 nan 8.240 nan 0.000 0.515 392 T N -2.802 111.666 114.554 -0.144 0.000 2.971 392 T HA 0.165 4.515 4.350 -0.000 0.000 0.252 392 T C 0.386 175.016 174.700 -0.116 0.000 1.022 392 T CA -0.098 61.941 62.100 -0.103 0.000 0.980 392 T CB 0.052 68.880 68.868 -0.066 0.000 1.044 392 T HN 0.468 nan 8.240 nan 0.000 0.501 393 D N 3.515 123.820 120.400 -0.157 0.000 2.342 393 D HA 0.190 4.830 4.640 -0.000 0.000 0.260 393 D C -1.634 174.565 176.300 -0.168 0.000 1.278 393 D CA -2.122 51.790 54.000 -0.148 0.000 0.910 393 D CB 1.585 42.285 40.800 -0.166 0.000 1.079 393 D HN 0.056 nan 8.370 nan 0.000 0.496 394 P HA -0.125 nan 4.420 nan 0.000 0.220 394 P C 0.897 178.146 177.300 -0.085 0.000 1.144 394 P CA 1.093 64.142 63.100 -0.085 0.000 0.800 394 P CB 0.250 31.923 31.700 -0.044 0.000 0.772 395 R N -0.606 119.842 120.500 -0.086 0.000 2.200 395 R HA 0.061 4.401 4.340 -0.000 0.000 0.208 395 R C 0.816 177.043 176.300 -0.122 0.000 1.033 395 R CA 0.624 56.694 56.100 -0.051 0.000 1.000 395 R CB -0.166 30.137 30.300 0.004 0.000 0.906 395 R HN 0.176 nan 8.270 nan 0.000 0.462 396 K N 2.347 122.565 120.400 -0.303 0.000 2.333 396 K HA 0.113 4.433 4.320 -0.000 0.000 0.241 396 K C -0.559 175.570 176.600 -0.785 0.000 1.193 396 K CA 0.085 55.967 56.287 -0.675 0.000 1.142 396 K CB 0.468 32.309 32.500 -1.100 0.000 1.731 396 K HN 0.165 nan 8.250 nan 0.000 0.344 397 Q N 0.041 119.696 119.800 -0.241 0.000 2.375 397 Q HA 0.206 4.546 4.340 -0.000 0.000 0.271 397 Q C 0.407 176.475 176.000 0.114 0.000 1.074 397 Q CA -0.756 55.031 55.803 -0.027 0.000 0.808 397 Q CB 1.780 30.499 28.738 -0.032 0.000 1.327 397 Q HN 0.340 nan 8.270 nan 0.000 0.441 398 c N 0.398 119.085 118.600 0.145 0.000 2.413 398 c HA -0.150 4.420 4.570 -0.000 0.000 0.277 398 c C 2.742 176.515 174.090 -0.528 0.000 1.265 398 c CA 1.449 57.643 56.329 -0.225 0.000 1.752 398 c CB -0.513 41.722 42.510 -0.459 0.000 1.998 398 c HN 0.979 nan 8.230 nan 0.000 0.489 399 S N 0.197 115.750 115.700 -0.246 0.000 2.368 399 S HA -0.158 4.312 4.470 -0.000 0.000 0.225 399 S C 1.930 176.552 174.600 0.036 0.000 1.030 399 S CA 1.406 59.621 58.200 0.025 0.000 0.999 399 S CB -0.190 63.119 63.200 0.182 0.000 0.844 399 S HN 0.647 nan 8.310 nan 0.000 0.459 400 K N 0.415 120.817 120.400 0.003 0.000 2.148 400 K HA -0.039 4.281 4.320 -0.000 0.000 0.204 400 K C 2.132 178.558 176.600 -0.290 0.000 1.050 400 K CA 1.400 57.649 56.287 -0.063 0.000 0.942 400 K CB -0.065 32.399 32.500 -0.061 0.000 0.724 400 K HN 0.534 nan 8.250 nan 0.000 0.446 401 E N 0.412 120.468 120.200 -0.240 0.000 2.140 401 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 401 E C 0.713 177.275 176.600 -0.064 0.000 0.973 401 E CA 0.648 56.897 56.400 -0.253 0.000 0.829 401 E CB 0.198 29.887 29.700 -0.018 0.000 0.781 401 E HN 0.253 nan 8.360 nan 0.000 0.466 402 D N 0.167 120.532 120.400 -0.059 0.000 2.358 402 D HA 0.077 4.717 4.640 -0.000 0.000 0.224 402 D C 0.718 177.100 176.300 0.137 0.000 1.123 402 D CA 0.282 54.319 54.000 0.062 0.000 0.833 402 D CB 0.572 41.396 40.800 0.040 0.000 0.946 402 D HN 0.217 nan 8.370 nan 0.000 0.505 403 G N 0.770 109.639 108.800 0.116 0.000 2.379 403 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.297 403 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.297 403 G C 0.602 175.633 174.900 0.218 0.000 1.004 403 G CA 0.446 45.642 45.100 0.161 0.000 0.921 403 G HN 0.658 nan 8.290 nan 0.000 0.511 404 G N -2.118 106.836 108.800 0.257 0.000 2.608 404 G HA2 0.763 4.723 3.960 -0.000 0.000 0.291 404 G HA3 0.763 4.723 3.960 -0.000 0.000 0.291 404 G C -0.105 174.803 174.900 0.014 0.000 1.425 404 G CA 0.043 45.275 45.100 0.220 0.000 0.787 404 G HN 1.301 nan 8.290 nan 0.000 0.484 405 G N -0.793 107.727 108.800 -0.466 0.000 2.325 405 G HA2 0.568 4.528 3.960 -0.000 0.000 0.298 405 G HA3 0.568 4.528 3.960 -0.000 0.000 0.298 405 G C -0.773 173.439 174.900 -1.147 0.000 1.134 405 G CA -0.414 43.938 45.100 -1.246 0.000 0.876 405 G HN 0.694 nan 8.290 nan 0.000 0.452 406 W N 2.825 122.968 121.300 -1.927 0.000 2.926 406 W HA 0.281 4.941 4.660 -0.000 0.000 0.361 406 W C -1.299 174.346 176.519 -1.456 0.000 1.195 406 W CA -1.231 55.125 57.345 -1.649 0.000 1.177 406 W CB 1.117 29.693 29.460 -1.474 0.000 1.453 406 W HN 0.422 nan 8.180 nan 0.000 0.571 407 W N 4.255 124.832 121.300 -1.205 0.000 1.664 407 W HA 0.172 4.832 4.660 -0.000 0.000 0.428 407 W C -0.832 175.582 176.519 -0.175 0.000 0.726 407 W CA -0.351 56.644 57.345 -0.583 0.000 1.774 407 W CB -0.978 28.136 29.460 -0.578 0.000 1.801 407 W HN 0.043 nan 8.180 nan 0.000 0.243 408 Y N 1.815 122.218 120.300 0.171 0.000 2.377 408 Y HA -0.052 4.498 4.550 -0.000 0.000 0.330 408 Y C 1.154 177.193 175.900 0.231 0.000 1.108 408 Y CA 0.513 58.799 58.100 0.311 0.000 1.308 408 Y CB 0.333 38.925 38.460 0.219 0.000 1.216 408 Y HN 0.225 nan 8.280 nan 0.000 0.518 409 N N 1.670 120.590 118.700 0.367 0.000 1.828 409 N HA 0.087 4.827 4.740 -0.000 0.000 0.179 409 N C 0.316 175.901 175.510 0.125 0.000 1.289 409 N CA -0.095 53.057 53.050 0.169 0.000 1.010 409 N CB 0.168 38.667 38.487 0.020 0.000 1.248 409 N HN 0.438 nan 8.380 nan 0.000 0.352 410 R N -0.065 120.430 120.500 -0.007 0.000 3.541 410 R HA 0.386 4.726 4.340 -0.000 0.000 0.277 410 R C -0.403 175.774 176.300 -0.205 0.000 1.539 410 R CA 0.256 56.269 56.100 -0.144 0.000 1.338 410 R CB -1.472 28.704 30.300 -0.206 0.000 1.343 410 R HN 0.590 nan 8.270 nan 0.000 0.623 411 c N -1.910 116.683 118.600 -0.011 0.000 5.693 411 c HA -0.184 4.386 4.570 -0.000 0.000 0.317 411 c C -0.221 174.091 174.090 0.370 0.000 2.354 411 c CA 0.525 56.903 56.329 0.082 0.000 2.129 411 c CB -1.454 40.952 42.510 -0.174 0.000 3.234 411 c HN 0.845 nan 8.230 nan 0.000 0.379 412 H N -0.388 118.759 119.070 0.127 0.000 2.917 412 H HA 0.576 5.132 4.556 -0.000 0.000 0.299 412 H C -0.263 175.098 175.328 0.055 0.000 1.418 412 H CA 0.161 56.348 56.048 0.231 0.000 1.138 412 H CB 1.079 31.182 29.762 0.568 0.000 1.830 412 H HN 1.324 nan 8.280 nan 0.000 0.514 413 A N 0.449 123.472 122.820 0.338 0.000 2.226 413 A HA 0.675 4.995 4.320 -0.000 0.000 0.207 413 A C 0.434 178.114 177.584 0.160 0.000 1.293 413 A CA 0.628 52.721 52.037 0.094 0.000 0.968 413 A CB 0.326 19.273 19.000 -0.088 0.000 1.044 413 A HN 1.048 nan 8.150 nan 0.000 0.493 414 A N 0.121 123.144 122.820 0.339 0.000 2.381 414 A HA 0.656 4.976 4.320 -0.000 0.000 0.299 414 A C -0.974 176.392 177.584 -0.364 0.000 1.049 414 A CA -0.472 51.509 52.037 -0.093 0.000 0.715 414 A CB 0.709 19.431 19.000 -0.464 0.000 1.222 414 A HN 0.082 nan 8.150 nan 0.000 0.428 415 N N 2.719 121.086 118.700 -0.555 0.000 2.723 415 N HA 0.366 5.106 4.740 -0.000 0.000 0.290 415 N C -2.368 172.739 175.510 -0.672 0.000 1.882 415 N CA -1.850 50.660 53.050 -0.900 0.000 0.851 415 N CB 1.124 39.056 38.487 -0.924 0.000 1.234 415 N HN 0.218 nan 8.380 nan 0.000 0.491 416 P HA -0.071 nan 4.420 nan 0.000 0.216 416 P C 0.075 177.137 177.300 -0.398 0.000 1.150 416 P CA 1.157 63.983 63.100 -0.457 0.000 0.843 416 P CB 0.251 31.712 31.700 -0.399 0.000 0.787 417 N N -0.722 117.692 118.700 -0.476 0.000 2.389 417 N HA 0.104 4.844 4.740 -0.000 0.000 0.237 417 N C 1.173 176.619 175.510 -0.108 0.000 1.148 417 N CA 0.185 53.127 53.050 -0.180 0.000 0.854 417 N CB -0.498 38.055 38.487 0.110 0.000 1.115 417 N HN 0.092 nan 8.380 nan 0.000 0.492 418 G N 0.298 108.984 108.800 -0.190 0.000 2.597 418 G HA2 0.080 4.040 3.960 -0.000 0.000 0.194 418 G HA3 0.080 4.040 3.960 -0.000 0.000 0.194 418 G C 0.006 174.908 174.900 0.004 0.000 1.625 418 G CA -0.192 44.865 45.100 -0.072 0.000 1.050 418 G HN 0.225 nan 8.290 nan 0.000 0.531 419 R N -1.657 118.842 120.500 -0.001 0.000 2.561 419 R HA 0.237 4.577 4.340 -0.000 0.000 0.297 419 R C -1.551 174.697 176.300 -0.086 0.000 0.969 419 R CA -0.668 55.405 56.100 -0.044 0.000 0.879 419 R CB 1.941 32.149 30.300 -0.153 0.000 1.178 419 R HN 0.490 nan 8.270 nan 0.000 0.445 420 Y N 3.694 123.932 120.300 -0.103 0.000 2.576 420 Y HA 0.055 4.605 4.550 -0.000 0.000 0.348 420 Y C -0.781 175.100 175.900 -0.030 0.000 1.212 420 Y CA 0.148 58.244 58.100 -0.008 0.000 1.683 420 Y CB -0.120 38.383 38.460 0.072 0.000 1.484 420 Y HN 0.453 nan 8.280 nan 0.000 0.477 421 Y N 3.832 123.988 120.300 -0.240 0.000 2.319 421 Y HA -0.001 4.549 4.550 -0.000 0.000 0.328 421 Y C 0.325 176.091 175.900 -0.224 0.000 1.133 421 Y CA -0.451 57.526 58.100 -0.205 0.000 1.265 421 Y CB 0.430 38.637 38.460 -0.423 0.000 1.218 421 Y HN 0.544 nan 8.280 nan 0.000 0.508 422 W N 3.560 124.780 121.300 -0.133 0.000 2.261 422 W HA 0.374 5.034 4.660 -0.000 0.000 0.323 422 W C 0.724 176.743 176.519 -0.834 0.000 1.243 422 W CA 0.754 57.887 57.345 -0.353 0.000 1.210 422 W CB 1.221 30.627 29.460 -0.090 0.000 1.149 422 W HN 0.814 nan 8.180 nan 0.000 0.562 423 G N 2.284 109.740 108.800 -2.241 0.000 2.299 423 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.237 423 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.237 423 G C 0.941 174.731 174.900 -1.849 0.000 1.027 423 G CA 0.814 44.926 45.100 -1.646 0.000 0.619 423 G HN 1.809 nan 8.290 nan 0.000 0.513 424 G N -1.566 106.182 108.800 -1.754 0.000 2.659 424 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.212 424 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.212 424 G C 0.493 174.793 174.900 -1.001 0.000 1.226 424 G CA 0.830 45.047 45.100 -1.471 0.000 0.739 424 G HN 1.755 nan 8.290 nan 0.000 0.528 425 T N 2.312 116.513 114.554 -0.588 0.000 2.832 425 T HA 0.594 4.944 4.350 -0.000 0.000 0.296 425 T C -0.344 174.342 174.700 -0.023 0.000 0.968 425 T CA 0.955 62.953 62.100 -0.169 0.000 1.107 425 T CB 0.958 69.789 68.868 -0.062 0.000 0.916 425 T HN 1.180 nan 8.240 nan 0.000 0.517 426 Y N -0.165 120.028 120.300 -0.179 0.000 2.638 426 Y HA 0.736 5.286 4.550 -0.000 0.000 0.335 426 Y C -0.694 175.164 175.900 -0.070 0.000 1.155 426 Y CA -1.760 56.212 58.100 -0.215 0.000 1.046 426 Y CB 0.806 38.895 38.460 -0.619 0.000 1.303 426 Y HN 0.630 nan 8.280 nan 0.000 0.460 427 S N 1.391 116.921 115.700 -0.282 0.000 2.599 427 S HA 0.315 4.785 4.470 -0.000 0.000 0.294 427 S C 0.520 174.766 174.600 -0.589 0.000 1.094 427 S CA -0.553 57.300 58.200 -0.579 0.000 0.931 427 S CB 1.069 63.973 63.200 -0.494 0.000 1.093 427 S HN 1.305 nan 8.310 nan 0.000 0.488 428 W N 2.195 122.936 121.300 -0.931 0.000 2.341 428 W HA -0.160 4.500 4.660 -0.000 0.000 0.283 428 W C 0.246 176.689 176.519 -0.128 0.000 1.215 428 W CA 1.839 58.900 57.345 -0.473 0.000 1.211 428 W CB -1.197 27.939 29.460 -0.539 0.000 1.131 428 W HN 0.831 nan 8.180 nan 0.000 0.552 429 D N 0.314 119.807 120.400 -1.512 0.000 2.352 429 D HA -0.068 4.572 4.640 -0.000 0.000 0.232 429 D C 1.707 177.715 176.300 -0.487 0.000 1.055 429 D CA 0.473 53.712 54.000 -1.269 0.000 0.891 429 D CB -0.572 39.352 40.800 -1.460 0.000 0.897 429 D HN 0.302 nan 8.370 nan 0.000 0.529 430 M N 0.089 119.547 119.600 -0.237 0.000 2.538 430 M HA 0.224 4.704 4.480 -0.000 0.000 0.259 430 M C 0.959 177.390 176.300 0.218 0.000 1.217 430 M CA -0.074 55.243 55.300 0.029 0.000 1.131 430 M CB 0.806 33.495 32.600 0.147 0.000 1.382 430 M HN -0.053 nan 8.290 nan 0.000 0.520 431 A N 1.047 124.036 122.820 0.282 0.000 2.425 431 A HA 0.155 4.475 4.320 -0.000 0.000 0.249 431 A C 1.086 178.835 177.584 0.275 0.000 1.084 431 A CA -0.212 52.074 52.037 0.415 0.000 0.781 431 A CB 0.425 19.744 19.000 0.532 0.000 1.019 431 A HN 0.201 nan 8.150 nan 0.000 0.490 432 K N 0.838 121.406 120.400 0.280 0.000 2.059 432 K HA -0.194 4.126 4.320 -0.000 0.000 0.212 432 K C 0.347 176.984 176.600 0.062 0.000 1.050 432 K CA 2.132 58.524 56.287 0.175 0.000 0.927 432 K CB -0.227 32.450 32.500 0.295 0.000 0.714 432 K HN 0.876 nan 8.250 nan 0.000 0.447 433 H N -1.543 117.636 119.070 0.182 0.000 2.475 433 H HA 0.254 4.810 4.556 -0.000 0.000 0.276 433 H C 0.820 176.296 175.328 0.246 0.000 1.126 433 H CA 0.293 56.451 56.048 0.184 0.000 1.023 433 H CB 0.519 30.378 29.762 0.163 0.000 1.669 433 H HN 0.437 nan 8.280 nan 0.000 0.573 434 G N 1.095 110.120 108.800 0.376 0.000 2.200 434 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.268 434 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.268 434 G C 0.913 176.125 174.900 0.520 0.000 0.986 434 G CA 1.122 46.499 45.100 0.462 0.000 0.677 434 G HN 0.654 nan 8.290 nan 0.000 0.532 435 T N -1.905 112.932 114.554 0.471 0.000 2.849 435 T HA 0.510 4.860 4.350 -0.000 0.000 0.276 435 T C 0.145 175.119 174.700 0.457 0.000 0.971 435 T CA 0.197 62.548 62.100 0.419 0.000 0.949 435 T CB 1.480 70.500 68.868 0.254 0.000 1.093 435 T HN 0.331 nan 8.240 nan 0.000 0.545 436 D N 0.604 121.072 120.400 0.113 0.000 2.563 436 D HA 0.143 4.783 4.640 -0.000 0.000 0.222 436 D C 0.149 176.583 176.300 0.223 0.000 1.145 436 D CA -0.709 53.185 54.000 -0.177 0.000 1.001 436 D CB 0.059 40.379 40.800 -0.801 0.000 1.049 436 D HN 0.678 nan 8.370 nan 0.000 0.515 437 D N 0.239 120.860 120.400 0.370 0.000 2.325 437 D HA 0.101 4.741 4.640 -0.000 0.000 0.225 437 D C 0.992 177.428 176.300 0.226 0.000 1.096 437 D CA -0.536 53.638 54.000 0.289 0.000 0.844 437 D CB -0.136 40.841 40.800 0.296 0.000 0.925 437 D HN 0.299 nan 8.370 nan 0.000 0.513 438 G N 0.294 109.192 108.800 0.162 0.000 2.553 438 G HA2 0.393 4.353 3.960 -0.000 0.000 0.278 438 G HA3 0.393 4.353 3.960 -0.000 0.000 0.278 438 G C 0.020 174.898 174.900 -0.037 0.000 1.349 438 G CA -0.872 44.217 45.100 -0.019 0.000 1.037 438 G HN 0.248 nan 8.290 nan 0.000 0.508 439 I N 0.938 121.469 120.570 -0.065 0.000 2.260 439 I HA 0.167 4.337 4.170 -0.000 0.000 0.297 439 I C -0.383 175.752 176.117 0.031 0.000 1.143 439 I CA -0.016 61.242 61.300 -0.069 0.000 1.271 439 I CB 0.422 38.370 38.000 -0.087 0.000 1.461 439 I HN -0.156 nan 8.210 nan 0.000 0.530 440 V N 5.894 125.821 119.914 0.022 0.000 2.581 440 V HA 0.339 4.459 4.120 -0.000 0.000 0.303 440 V C -0.552 175.686 176.094 0.239 0.000 1.041 440 V CA -0.648 61.736 62.300 0.140 0.000 0.907 440 V CB 2.545 34.441 31.823 0.122 0.000 0.994 440 V HN 0.676 nan 8.190 nan 0.000 0.442 441 W N 6.017 127.398 121.300 0.135 0.000 2.423 441 W HA 0.327 4.987 4.660 -0.000 0.000 0.286 441 W C 0.539 177.172 176.519 0.190 0.000 1.001 441 W CA -0.665 56.790 57.345 0.183 0.000 1.643 441 W CB 1.534 31.143 29.460 0.248 0.000 1.593 441 W HN 0.671 nan 8.180 nan 0.000 0.403 442 M N 1.717 121.333 119.600 0.026 0.000 2.151 442 M HA -0.343 4.137 4.480 -0.000 0.000 0.256 442 M C 1.553 177.878 176.300 0.041 0.000 1.072 442 M CA 2.210 57.508 55.300 -0.003 0.000 1.090 442 M CB -0.549 32.001 32.600 -0.084 0.000 1.294 442 M HN 0.299 nan 8.290 nan 0.000 0.415 443 N N -1.431 117.261 118.700 -0.012 0.000 2.659 443 N HA -0.210 4.530 4.740 -0.000 0.000 0.194 443 N C 1.026 176.736 175.510 0.333 0.000 1.140 443 N CA 0.913 54.021 53.050 0.097 0.000 0.936 443 N CB -0.024 38.489 38.487 0.043 0.000 0.970 443 N HN 0.538 nan 8.380 nan 0.000 0.449 444 W N 0.353 121.761 121.300 0.179 0.000 4.011 444 W HA 0.253 4.913 4.660 -0.000 0.000 0.213 444 W C 0.976 177.530 176.519 0.060 0.000 1.060 444 W CA 0.372 57.815 57.345 0.163 0.000 1.775 444 W CB 0.435 30.051 29.460 0.260 0.000 0.793 444 W HN -0.336 nan 8.180 nan 0.000 0.863 445 K N 0.604 120.940 120.400 -0.106 0.000 2.438 445 K HA 0.432 4.752 4.320 -0.000 0.000 0.206 445 K C 0.572 177.094 176.600 -0.131 0.000 1.081 445 K CA 0.740 56.800 56.287 -0.379 0.000 1.053 445 K CB 1.215 33.334 32.500 -0.635 0.000 0.908 445 K HN 0.203 nan 8.250 nan 0.000 0.556 446 G N 0.963 109.739 108.800 -0.039 0.000 2.627 446 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.214 446 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.214 446 G C 0.403 175.242 174.900 -0.102 0.000 1.331 446 G CA -0.095 44.974 45.100 -0.051 0.000 0.891 446 G HN 0.002 nan 8.290 nan 0.000 0.539 447 S N -0.764 114.758 115.700 -0.297 0.000 2.503 447 S HA 0.134 4.604 4.470 -0.000 0.000 0.217 447 S C 0.770 174.799 174.600 -0.951 0.000 0.999 447 S CA 1.225 59.044 58.200 -0.635 0.000 0.914 447 S CB -0.021 62.608 63.200 -0.953 0.000 0.782 447 S HN 0.461 nan 8.310 nan 0.000 0.520 448 W N 1.222 122.470 121.300 -0.086 0.000 2.564 448 W HA 0.509 5.169 4.660 -0.000 0.000 0.414 448 W C -0.435 176.086 176.519 0.004 0.000 0.700 448 W CA -0.696 56.437 57.345 -0.353 0.000 2.430 448 W CB -0.026 29.197 29.460 -0.395 0.000 1.529 448 W HN 0.099 nan 8.180 nan 0.000 0.795 449 Y N 0.668 121.087 120.300 0.198 0.000 2.362 449 Y HA 0.443 4.993 4.550 -0.000 0.000 0.326 449 Y C -0.528 175.478 175.900 0.177 0.000 1.083 449 Y CA -1.110 57.098 58.100 0.180 0.000 1.073 449 Y CB 1.597 40.068 38.460 0.018 0.000 1.211 449 Y HN -0.238 nan 8.280 nan 0.000 0.433 450 S N 6.383 122.013 115.700 -0.116 0.000 2.429 450 S HA 0.497 4.967 4.470 -0.000 0.000 0.302 450 S C -0.279 174.346 174.600 0.042 0.000 1.115 450 S CA -0.601 57.553 58.200 -0.078 0.000 1.095 450 S CB 0.191 63.244 63.200 -0.246 0.000 0.987 450 S HN 0.689 nan 8.310 nan 0.000 0.474 451 M N 4.176 123.876 119.600 0.167 0.000 2.252 451 M HA 0.166 4.646 4.480 -0.000 0.000 0.321 451 M C 1.362 177.641 176.300 -0.035 0.000 1.070 451 M CA 0.533 55.951 55.300 0.197 0.000 1.143 451 M CB 0.350 33.048 32.600 0.164 0.000 1.498 451 M HN 0.743 nan 8.290 nan 0.000 0.445 452 K N 1.491 121.682 120.400 -0.349 0.000 2.137 452 K HA 0.046 4.366 4.320 -0.000 0.000 0.202 452 K C -0.308 176.082 176.600 -0.349 0.000 1.052 452 K CA 1.163 56.887 56.287 -0.937 0.000 0.961 452 K CB 0.445 31.929 32.500 -1.693 0.000 0.741 452 K HN 0.543 nan 8.250 nan 0.000 0.452 453 K N 0.356 120.628 120.400 -0.212 0.000 2.422 453 K HA 0.352 4.672 4.320 -0.000 0.000 0.251 453 K C -1.500 175.045 176.600 -0.091 0.000 0.933 453 K CA -0.883 55.332 56.287 -0.120 0.000 0.798 453 K CB 2.134 34.541 32.500 -0.155 0.000 1.238 453 K HN -0.083 nan 8.250 nan 0.000 0.428 454 M N 1.482 121.028 119.600 -0.089 0.000 2.294 454 M HA 0.331 4.811 4.480 -0.000 0.000 0.280 454 M C -1.922 174.309 176.300 -0.116 0.000 1.085 454 M CA -0.112 55.125 55.300 -0.105 0.000 0.969 454 M CB 2.056 34.610 32.600 -0.076 0.000 1.770 454 M HN 0.625 nan 8.290 nan 0.000 0.485 455 S N 4.233 119.850 115.700 -0.139 0.000 2.607 455 S HA 0.927 5.397 4.470 -0.000 0.000 0.273 455 S C -1.119 173.408 174.600 -0.121 0.000 1.148 455 S CA -1.001 57.119 58.200 -0.133 0.000 0.833 455 S CB 1.850 64.948 63.200 -0.170 0.000 1.130 455 S HN 0.803 nan 8.310 nan 0.000 0.470 456 M N 1.649 121.193 119.600 -0.093 0.000 2.106 456 M HA 0.455 4.935 4.480 -0.000 0.000 0.288 456 M C -1.269 174.967 176.300 -0.107 0.000 0.941 456 M CA -0.343 54.906 55.300 -0.084 0.000 0.934 456 M CB 2.269 34.894 32.600 0.041 0.000 1.551 456 M HN 0.622 nan 8.290 nan 0.000 0.437 457 K N 4.276 124.597 120.400 -0.132 0.000 2.259 457 K HA 0.818 5.138 4.320 -0.000 0.000 0.252 457 K C -0.846 175.858 176.600 0.174 0.000 0.936 457 K CA -0.749 55.546 56.287 0.013 0.000 0.810 457 K CB 2.621 35.079 32.500 -0.069 0.000 1.143 457 K HN 0.712 nan 8.250 nan 0.000 0.427 458 I N -1.611 119.125 120.570 0.276 0.000 2.740 458 I HA 0.640 4.810 4.170 -0.000 0.000 0.303 458 I C -1.145 175.046 176.117 0.123 0.000 1.044 458 I CA -0.821 60.613 61.300 0.223 0.000 1.064 458 I CB 2.154 40.195 38.000 0.069 0.000 1.249 458 I HN 0.527 nan 8.210 nan 0.000 0.433 459 K N 4.368 124.694 120.400 -0.122 0.000 2.546 459 K HA 0.574 4.894 4.320 -0.000 0.000 0.264 459 K C -3.025 173.427 176.600 -0.248 0.000 0.937 459 K CA -1.508 54.503 56.287 -0.459 0.000 0.833 459 K CB 2.795 34.471 32.500 -1.374 0.000 1.378 459 K HN 0.347 nan 8.250 nan 0.000 0.432 460 P HA -0.003 nan 4.420 nan 0.000 0.271 460 P C -1.591 175.711 177.300 0.003 0.000 1.216 460 P CA -0.059 62.992 63.100 -0.081 0.000 0.771 460 P CB 0.159 31.785 31.700 -0.123 0.000 0.864 461 Y N 5.636 125.930 120.300 -0.010 0.000 2.504 461 Y HA 0.340 4.890 4.550 -0.000 0.000 0.339 461 Y C -0.522 175.507 175.900 0.214 0.000 0.974 461 Y CA -1.668 56.491 58.100 0.098 0.000 1.232 461 Y CB -0.384 38.130 38.460 0.090 0.000 1.108 461 Y HN 0.225 nan 8.280 nan 0.000 0.509 462 F N 6.459 126.319 119.950 -0.150 0.000 2.350 462 F HA 0.654 5.181 4.527 -0.000 0.000 0.365 462 F C -1.786 173.836 175.800 -0.297 0.000 1.122 462 F CA -2.365 55.525 58.000 -0.184 0.000 1.139 462 F CB -0.200 38.733 39.000 -0.111 0.000 1.220 462 F HN 0.346 nan 8.300 nan 0.000 0.499 463 P HA 0.000 nan 4.420 nan 0.000 0.216 463 P CA 0.000 62.876 63.100 -0.374 0.000 0.800 463 P CB 0.000 31.576 31.700 -0.207 0.000 0.726