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 1xym_1_A DATA FIRST_RESID 1 DATA SEQUENCE SYQPTPEDRF TFGLWTVGWQ GRDPFGDATR PALDPVETVQ RLAELGAHGV DATA SEQUENCE TFHDDDLIPF GSSDTERESH IKRFRQALDA TGMTVPMATT NLFTHPVFKD DATA SEQUENCE GGFTANDRDV RRYALRKTIR NIDLAVELGA KTYVAWGGRE GAESGAAKDV DATA SEQUENCE RVALDRMKEA FDLLGEYVTS QGYDTRFAIK PKPNEPRGDI LLPTVGHALA DATA SEQUENCE FIERLERPEL YGVNPEVGHE QMAGLNFPHG IAQALWAGKL FHIDLNGQSG DATA SEQUENCE IKYDQDLRFG AGDLRAAFWL VDLLESAGYE GPRHFDFKPP RTEDIDGVWA DATA SEQUENCE SAAGCMRNYL ILKERAAAFR ADPEVQEALR ASRLDELAQP TAADGVQELL DATA SEQUENCE ADRTAFEDFD VDAAAARGMA FERLDQLAMD HLLGAR 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.718 174.600 0.197 0.000 1.055 1 S CA 0.000 58.267 58.200 0.111 0.000 1.107 1 S CB 0.000 63.327 63.200 0.211 0.000 0.593 2 Y N -0.147 120.187 120.300 0.056 0.000 2.951 2 Y HA -0.335 nan 4.550 nan 0.000 0.173 2 Y C -1.536 174.420 175.900 0.094 0.000 1.593 2 Y CA 0.216 58.364 58.100 0.080 0.000 0.902 2 Y CB -1.034 37.477 38.460 0.085 0.000 1.452 2 Y HN 0.052 8.111 8.280 -0.369 0.000 0.358 3 Q N 1.575 121.476 119.800 0.169 0.000 2.241 3 Q HA 0.258 nan 4.340 nan 0.000 0.254 3 Q C -1.571 174.545 176.000 0.193 0.000 0.917 3 Q CA -2.681 53.217 55.803 0.158 0.000 0.919 3 Q CB 0.683 29.480 28.738 0.098 0.000 1.237 3 Q HN -0.125 8.209 8.270 0.106 0.000 0.434 4 P HA 0.080 nan 4.420 nan 0.000 0.271 4 P C -1.331 176.087 177.300 0.195 0.000 1.226 4 P CA -0.169 63.123 63.100 0.320 0.000 0.765 4 P CB 0.368 32.334 31.700 0.443 0.000 0.835 5 T N 2.307 116.934 114.554 0.122 0.000 2.908 5 T HA 0.406 nan 4.350 nan 0.000 0.290 5 T C -0.688 174.007 174.700 -0.009 0.000 1.034 5 T CA -2.879 59.255 62.100 0.058 0.000 1.010 5 T CB 0.294 69.179 68.868 0.027 0.000 1.068 5 T HN 0.093 8.702 8.240 0.109 -0.304 0.481 6 P HA -0.455 nan 4.420 nan 0.000 0.234 6 P C 0.800 177.974 177.300 -0.211 0.000 1.067 6 P CA 3.014 66.098 63.100 -0.027 0.000 1.034 6 P CB -0.073 31.646 31.700 0.033 0.000 0.739 7 E N -6.847 113.241 120.200 -0.186 0.000 2.418 7 E HA -0.184 nan 4.350 nan 0.000 0.197 7 E C 0.807 177.206 176.600 -0.334 0.000 1.026 7 E CA 1.609 57.862 56.400 -0.244 0.000 0.862 7 E CB -1.447 28.162 29.700 -0.153 0.000 0.799 7 E HN 0.419 8.707 8.360 -0.119 0.000 0.518 8 D N -0.841 119.318 120.400 -0.402 0.000 2.312 8 D HA -0.034 nan 4.640 nan 0.000 0.211 8 D C 0.041 175.789 176.300 -0.920 0.000 0.964 8 D CA 0.944 54.521 54.000 -0.706 0.000 0.877 8 D CB 0.519 40.741 40.800 -0.964 0.000 0.924 8 D HN -0.217 7.818 8.370 -0.306 0.152 0.515 9 R N -4.358 115.749 120.500 -0.655 0.000 3.184 9 R HA -0.471 nan 4.340 nan 0.000 0.242 9 R C -0.742 175.397 176.300 -0.268 0.000 0.907 9 R CA 0.268 56.066 56.100 -0.503 0.000 0.618 9 R CB -3.275 26.692 30.300 -0.555 0.000 1.016 9 R HN -0.537 7.218 8.270 -0.556 0.182 0.469 10 F N -0.505 119.423 119.950 -0.036 0.000 2.495 10 F HA 0.276 nan 4.527 nan 0.000 0.365 10 F C -0.565 175.313 175.800 0.131 0.000 1.090 10 F CA -0.286 57.710 58.000 -0.006 0.000 1.235 10 F CB 0.060 39.184 39.000 0.208 0.000 1.119 10 F HN -0.274 7.759 8.300 -0.403 0.025 0.562 11 T N -1.093 113.578 114.554 0.195 0.000 2.896 11 T HA 0.761 nan 4.350 nan 0.000 0.297 11 T C -1.979 172.770 174.700 0.082 0.000 1.108 11 T CA -1.957 60.314 62.100 0.285 0.000 1.004 11 T CB 3.256 72.306 68.868 0.303 0.000 1.159 11 T HN 0.371 8.591 8.240 -0.034 0.000 0.499 12 F N -0.686 119.387 119.950 0.204 0.000 2.601 12 F HA 0.551 nan 4.527 nan 0.000 0.309 12 F C -0.427 175.356 175.800 -0.028 0.000 1.089 12 F CA -1.194 56.824 58.000 0.030 0.000 0.940 12 F CB 4.415 43.490 39.000 0.125 0.000 1.273 12 F HN 0.012 8.617 8.300 0.509 0.000 0.450 13 G N -0.333 108.332 108.800 -0.224 0.000 2.467 13 G HA2 0.246 nan 3.960 nan 0.000 0.257 13 G HA3 0.246 nan 3.960 nan 0.000 0.257 13 G C 0.088 174.701 174.900 -0.480 0.000 1.227 13 G CA -0.761 43.822 45.100 -0.862 0.000 0.835 13 G HN 0.098 8.161 8.290 -0.378 0.000 0.556 14 L N 1.844 123.026 121.223 -0.069 0.000 2.127 14 L HA -0.365 nan 4.340 nan 0.000 0.211 14 L C 1.690 178.671 176.870 0.185 0.000 1.089 14 L CA 3.020 57.960 54.840 0.167 0.000 0.757 14 L CB -0.097 42.145 42.059 0.304 0.000 0.899 14 L HN 0.291 8.583 8.230 0.103 0.000 0.434 15 W N -5.379 116.073 121.300 0.253 0.000 2.800 15 W HA -0.143 nan 4.660 nan 0.000 0.249 15 W C -0.258 176.342 176.519 0.135 0.000 1.294 15 W CA 0.595 58.070 57.345 0.216 0.000 1.402 15 W CB -1.390 28.233 29.460 0.272 0.000 1.126 15 W HN -0.298 8.091 8.180 0.393 0.026 0.652 16 T N -4.071 110.239 114.554 -0.406 0.000 2.684 16 T HA -0.077 nan 4.350 nan 0.000 0.253 16 T C 2.184 176.702 174.700 -0.304 0.000 1.057 16 T CA 2.053 63.918 62.100 -0.393 0.000 1.162 16 T CB 0.600 69.252 68.868 -0.360 0.000 0.868 16 T HN -0.583 7.133 8.240 -0.597 0.167 0.409 17 V N -2.444 117.353 119.914 -0.196 0.000 2.759 17 V HA 0.057 nan 4.120 nan 0.000 0.256 17 V C 1.180 177.183 176.094 -0.152 0.000 1.080 17 V CA 2.096 64.255 62.300 -0.235 0.000 1.101 17 V CB -1.254 30.415 31.823 -0.258 0.000 0.698 17 V HN -0.286 7.842 8.190 -0.103 0.000 0.477 18 G N -2.353 106.443 108.800 -0.007 0.000 2.920 18 G HA2 -0.072 nan 3.960 nan 0.000 0.208 18 G HA3 -0.072 nan 3.960 nan 0.000 0.208 18 G C -0.936 174.045 174.900 0.135 0.000 1.159 18 G CA -0.934 44.208 45.100 0.069 0.000 0.784 18 G HN -0.726 7.528 8.290 0.004 0.039 0.535 19 W N 1.659 122.923 121.300 -0.061 0.000 2.397 19 W HA -0.135 nan 4.660 nan 0.000 0.327 19 W C 0.204 176.694 176.519 -0.048 0.000 1.421 19 W CA 0.318 57.645 57.345 -0.030 0.000 1.288 19 W CB 0.352 29.772 29.460 -0.068 0.000 1.312 19 W HN -0.425 7.697 8.180 0.184 0.168 0.559 20 Q N 8.021 127.589 119.800 -0.387 0.000 2.432 20 Q HA -0.156 nan 4.340 nan 0.000 0.205 20 Q C 0.186 175.722 176.000 -0.774 0.000 0.945 20 Q CA 1.326 56.867 55.803 -0.438 0.000 0.924 20 Q CB 0.169 28.753 28.738 -0.258 0.000 1.016 20 Q HN 0.445 8.563 8.270 -0.253 0.000 0.503 21 G N -3.986 103.786 108.800 -1.712 0.000 2.159 21 G HA2 -0.397 nan 3.960 nan 0.000 0.227 21 G HA3 -0.397 nan 3.960 nan 0.000 0.227 21 G C -1.972 172.401 174.900 -0.878 0.000 0.986 21 G CA -0.210 43.790 45.100 -1.833 0.000 0.651 21 G HN 0.242 7.027 8.290 -2.453 0.033 0.523 22 R N -0.354 119.847 120.500 -0.498 0.000 2.340 22 R HA 0.378 nan 4.340 nan 0.000 0.300 22 R C -1.896 174.452 176.300 0.079 0.000 1.069 22 R CA -0.675 55.337 56.100 -0.145 0.000 0.984 22 R CB 0.607 30.855 30.300 -0.087 0.000 1.003 22 R HN -0.441 7.500 8.270 -0.548 0.000 0.459 23 D N 3.020 123.481 120.400 0.102 0.000 2.585 23 D HA 0.410 nan 4.640 nan 0.000 0.254 23 D C -0.106 176.208 176.300 0.024 0.000 1.067 23 D CA -2.692 51.414 54.000 0.175 0.000 1.090 23 D CB 0.325 41.283 40.800 0.264 0.000 1.408 23 D HN -0.129 8.265 8.370 0.040 0.000 0.554 24 P HA -0.159 nan 4.420 nan 0.000 0.217 24 P C -0.156 176.813 177.300 -0.551 0.000 1.151 24 P CA 2.397 65.258 63.100 -0.399 0.000 0.849 24 P CB 0.122 31.448 31.700 -0.624 0.000 0.787 25 F N -3.000 116.939 119.950 -0.018 0.000 2.647 25 F HA 0.250 nan 4.527 nan 0.000 0.300 25 F C -0.261 175.528 175.800 -0.019 0.000 1.106 25 F CA -0.620 57.367 58.000 -0.023 0.000 1.313 25 F CB 0.709 39.686 39.000 -0.038 0.000 1.007 25 F HN -0.694 7.794 8.300 0.101 -0.128 0.536 26 G N -0.561 108.288 108.800 0.082 0.000 2.601 26 G HA2 0.097 nan 3.960 nan 0.000 0.291 26 G HA3 0.097 nan 3.960 nan 0.000 0.291 26 G C -2.508 172.388 174.900 -0.006 0.000 1.456 26 G CA -0.198 44.928 45.100 0.043 0.000 0.804 26 G HN -0.581 7.757 8.290 0.038 -0.025 0.499 27 D N -0.061 120.324 120.400 -0.026 0.000 2.387 27 D HA 0.108 nan 4.640 nan 0.000 0.251 27 D C 0.337 176.577 176.300 -0.100 0.000 1.141 27 D CA -0.966 53.001 54.000 -0.054 0.000 0.987 27 D CB 1.807 42.582 40.800 -0.042 0.000 1.116 27 D HN 0.113 8.474 8.370 -0.015 0.000 0.491 28 A N -0.656 122.088 122.820 -0.126 0.000 2.587 28 A HA -0.087 nan 4.320 nan 0.000 0.235 28 A C 0.341 177.827 177.584 -0.163 0.000 1.044 28 A CA 1.821 53.744 52.037 -0.189 0.000 0.754 28 A CB 0.049 18.955 19.000 -0.157 0.000 0.968 28 A HN 0.245 8.334 8.150 -0.101 0.000 0.509 29 T N -2.760 111.669 114.554 -0.207 0.000 3.054 29 T HA 0.097 nan 4.350 nan 0.000 0.255 29 T C 0.337 174.957 174.700 -0.133 0.000 1.035 29 T CA -0.066 61.946 62.100 -0.146 0.000 0.941 29 T CB 0.616 69.401 68.868 -0.139 0.000 1.026 29 T HN 0.253 8.312 8.240 -0.302 0.000 0.533 30 R N 0.619 121.023 120.500 -0.160 0.000 2.808 30 R HA 0.496 nan 4.340 nan 0.000 0.272 30 R C -2.793 173.448 176.300 -0.100 0.000 0.995 30 R CA -2.798 53.227 56.100 -0.124 0.000 0.917 30 R CB 2.093 32.304 30.300 -0.149 0.000 1.217 30 R HN -0.562 7.585 8.270 -0.204 0.000 0.471 31 P HA 0.075 nan 4.420 nan 0.000 0.276 31 P C -1.497 175.787 177.300 -0.026 0.000 1.244 31 P CA -0.255 62.824 63.100 -0.035 0.000 0.801 31 P CB 0.708 32.400 31.700 -0.012 0.000 1.006 32 A N 0.847 123.664 122.820 -0.005 0.000 2.445 32 A HA 0.035 nan 4.320 nan 0.000 0.242 32 A C -0.630 176.979 177.584 0.042 0.000 1.075 32 A CA 0.082 52.131 52.037 0.019 0.000 0.777 32 A CB 0.688 19.708 19.000 0.034 0.000 1.013 32 A HN 0.032 8.181 8.150 -0.002 0.000 0.493 33 L N 0.377 121.637 121.223 0.061 0.000 2.309 33 L HA 0.161 nan 4.340 nan 0.000 0.282 33 L C -0.235 176.701 176.870 0.109 0.000 1.036 33 L CA -0.640 54.256 54.840 0.093 0.000 0.806 33 L CB 1.115 43.241 42.059 0.112 0.000 1.220 33 L HN 0.223 8.490 8.230 0.061 0.000 0.429 34 D N 5.094 125.563 120.400 0.116 0.000 2.351 34 D HA 0.158 nan 4.640 nan 0.000 0.251 34 D C -0.683 175.705 176.300 0.145 0.000 1.137 34 D CA -2.741 51.332 54.000 0.121 0.000 0.879 34 D CB 1.095 41.960 40.800 0.108 0.000 1.181 34 D HN 0.101 8.540 8.370 0.114 0.000 0.448 35 P HA -0.240 nan 4.420 nan 0.000 0.217 35 P C 0.608 178.058 177.300 0.250 0.000 1.148 35 P CA 1.797 65.010 63.100 0.188 0.000 0.828 35 P CB -0.045 31.717 31.700 0.104 0.000 0.783 36 V N -6.399 113.638 119.914 0.205 0.000 2.591 36 V HA -0.181 nan 4.120 nan 0.000 0.249 36 V C 1.632 177.795 176.094 0.115 0.000 1.053 36 V CA 3.556 65.954 62.300 0.163 0.000 1.068 36 V CB -0.548 31.345 31.823 0.117 0.000 0.689 36 V HN -0.315 8.236 8.190 0.177 -0.255 0.462 37 E N 0.531 120.803 120.200 0.119 0.000 2.077 37 E HA -0.342 nan 4.350 nan 0.000 0.193 37 E C 1.921 178.596 176.600 0.125 0.000 0.989 37 E CA 3.399 59.862 56.400 0.105 0.000 0.800 37 E CB -0.388 29.392 29.700 0.133 0.000 0.746 37 E HN -0.305 8.133 8.360 0.130 0.000 0.452 38 T N 2.752 117.427 114.554 0.201 0.000 2.788 38 T HA -0.254 nan 4.350 nan 0.000 0.268 38 T C 2.252 177.043 174.700 0.152 0.000 1.044 38 T CA 4.782 67.036 62.100 0.256 0.000 1.139 38 T CB -0.457 68.578 68.868 0.278 0.000 0.867 38 T HN -0.506 7.786 8.240 0.204 0.070 0.454 39 V N 2.536 122.537 119.914 0.146 0.000 2.295 39 V HA -0.425 nan 4.120 nan 0.000 0.246 39 V C 1.951 178.049 176.094 0.006 0.000 1.049 39 V CA 4.636 66.990 62.300 0.090 0.000 1.024 39 V CB -0.799 31.064 31.823 0.066 0.000 0.648 39 V HN 0.055 8.271 8.190 0.178 0.081 0.447 40 Q N -1.802 117.988 119.800 -0.015 0.000 2.084 40 Q HA -0.301 nan 4.340 nan 0.000 0.202 40 Q C 2.866 178.779 176.000 -0.145 0.000 0.978 40 Q CA 3.014 58.778 55.803 -0.065 0.000 0.844 40 Q CB -0.811 27.894 28.738 -0.055 0.000 0.898 40 Q HN -0.023 8.258 8.270 0.018 0.000 0.426 41 R N -0.940 119.419 120.500 -0.235 0.000 2.092 41 R HA -0.177 nan 4.340 nan 0.000 0.231 41 R C 2.649 178.669 176.300 -0.467 0.000 1.119 41 R CA 2.306 58.090 56.100 -0.527 0.000 0.970 41 R CB -0.147 29.556 30.300 -0.995 0.000 0.864 41 R HN -0.018 8.157 8.270 -0.157 0.000 0.440 42 L N -1.203 119.871 121.223 -0.249 0.000 2.156 42 L HA -0.214 nan 4.340 nan 0.000 0.208 42 L C 1.489 178.324 176.870 -0.058 0.000 1.095 42 L CA 2.573 57.334 54.840 -0.132 0.000 0.770 42 L CB -0.460 41.599 42.059 -0.000 0.000 0.914 42 L HN 0.074 8.211 8.230 -0.155 0.000 0.439 43 A N -0.743 122.047 122.820 -0.050 0.000 1.902 43 A HA -0.351 nan 4.320 nan 0.000 0.217 43 A C 2.653 180.215 177.584 -0.037 0.000 1.181 43 A CA 3.258 55.283 52.037 -0.021 0.000 0.623 43 A CB -1.061 17.919 19.000 -0.033 0.000 0.818 43 A HN 0.206 8.238 8.150 -0.065 0.079 0.443 44 E N -1.022 119.122 120.200 -0.092 0.000 2.150 44 E HA -0.284 nan 4.350 nan 0.000 0.193 44 E C 1.899 178.451 176.600 -0.080 0.000 0.985 44 E CA 2.257 58.601 56.400 -0.094 0.000 0.814 44 E CB -0.016 29.597 29.700 -0.145 0.000 0.752 44 E HN -0.464 7.819 8.360 -0.129 0.000 0.466 45 L N -2.838 118.324 121.223 -0.100 0.000 2.551 45 L HA -0.122 nan 4.340 nan 0.000 0.228 45 L C 0.646 177.543 176.870 0.044 0.000 1.153 45 L CA 0.559 55.370 54.840 -0.048 0.000 0.851 45 L CB 0.069 42.078 42.059 -0.083 0.000 0.959 45 L HN -0.446 7.605 8.230 -0.151 0.089 0.451 46 G N -3.604 105.238 108.800 0.071 0.000 2.144 46 G HA2 -0.356 nan 3.960 nan 0.000 0.218 46 G HA3 -0.356 nan 3.960 nan 0.000 0.218 46 G C -0.857 174.179 174.900 0.227 0.000 0.988 46 G CA -0.350 44.832 45.100 0.136 0.000 0.659 46 G HN -0.544 7.596 8.290 0.036 0.172 0.522 47 A N -1.206 121.751 122.820 0.229 0.000 2.388 47 A HA -0.001 nan 4.320 nan 0.000 0.257 47 A C -0.836 176.910 177.584 0.270 0.000 1.095 47 A CA -0.265 51.978 52.037 0.344 0.000 0.791 47 A CB 0.873 20.087 19.000 0.357 0.000 1.029 47 A HN -0.519 7.675 8.150 0.147 0.044 0.489 48 H N 2.945 122.127 119.070 0.187 0.000 2.562 48 H HA 0.103 nan 4.556 nan 0.000 0.267 48 H C -0.890 174.504 175.328 0.110 0.000 0.959 48 H CA 0.186 56.294 56.048 0.100 0.000 1.204 48 H CB 1.344 31.128 29.762 0.036 0.000 1.430 48 H HN 0.549 9.086 8.280 0.428 0.000 0.545 49 G N -4.780 104.074 108.800 0.090 0.000 2.523 49 G HA2 0.291 nan 3.960 nan 0.000 0.291 49 G HA3 0.291 nan 3.960 nan 0.000 0.291 49 G C -3.224 171.811 174.900 0.225 0.000 1.450 49 G CA 0.378 45.509 45.100 0.052 0.000 0.790 49 G HN -0.903 7.542 8.290 0.258 0.000 0.496 50 V N -5.722 114.335 119.914 0.238 0.000 2.914 50 V HA 0.941 nan 4.120 nan 0.000 0.314 50 V C -1.220 175.101 176.094 0.378 0.000 1.084 50 V CA -3.324 59.176 62.300 0.334 0.000 0.963 50 V CB 3.032 35.083 31.823 0.380 0.000 1.025 50 V HN 0.073 8.372 8.190 0.182 0.000 0.432 51 T N -2.246 112.538 114.554 0.383 0.000 2.907 51 T HA 0.918 nan 4.350 nan 0.000 0.290 51 T C -2.061 172.969 174.700 0.551 0.000 1.066 51 T CA -2.401 59.921 62.100 0.370 0.000 1.012 51 T CB 3.489 72.484 68.868 0.211 0.000 1.184 51 T HN 0.070 8.511 8.240 0.336 0.000 0.522 52 F N -4.387 115.787 119.950 0.372 0.000 2.665 52 F HA 0.640 nan 4.527 nan 0.000 0.308 52 F C -2.465 173.420 175.800 0.142 0.000 1.112 52 F CA -1.207 57.029 58.000 0.393 0.000 0.972 52 F CB 2.149 41.241 39.000 0.152 0.000 1.295 52 F HN -0.151 8.147 8.300 -0.004 0.000 0.440 53 H N 2.669 121.907 119.070 0.280 0.000 2.511 53 H HA 0.194 nan 4.556 nan 0.000 0.346 53 H C 1.813 177.320 175.328 0.298 0.000 1.128 53 H CA 1.207 57.288 56.048 0.056 0.000 1.342 53 H CB 1.306 31.049 29.762 -0.032 0.000 1.470 53 H HN 0.151 9.116 8.280 0.610 -0.319 0.546 54 D N 4.121 124.720 120.400 0.331 0.000 2.157 54 D HA -0.510 nan 4.640 nan 0.000 0.191 54 D C 1.462 177.901 176.300 0.232 0.000 1.004 54 D CA 3.541 57.748 54.000 0.345 0.000 0.854 54 D CB -0.621 40.316 40.800 0.228 0.000 0.936 54 D HN -0.019 8.461 8.370 0.184 0.000 0.446 55 D N -3.766 116.745 120.400 0.184 0.000 2.363 55 D HA -0.093 nan 4.640 nan 0.000 0.220 55 D C 0.892 177.265 176.300 0.122 0.000 0.994 55 D CA 1.483 55.563 54.000 0.133 0.000 0.890 55 D CB -0.890 39.983 40.800 0.121 0.000 0.906 55 D HN 0.284 8.761 8.370 0.178 0.000 0.530 56 D N -0.911 119.609 120.400 0.200 0.000 2.194 56 D HA -0.103 nan 4.640 nan 0.000 0.204 56 D C 0.671 177.007 176.300 0.060 0.000 0.964 56 D CA 2.245 56.364 54.000 0.199 0.000 0.846 56 D CB 0.282 41.306 40.800 0.373 0.000 0.962 56 D HN -0.320 8.060 8.370 0.289 0.163 0.490 57 L N -1.134 120.081 121.223 -0.014 0.000 2.145 57 L HA 0.003 nan 4.340 nan 0.000 0.201 57 L C -0.233 176.504 176.870 -0.222 0.000 1.075 57 L CA 1.661 56.359 54.840 -0.238 0.000 0.773 57 L CB 1.733 43.472 42.059 -0.533 0.000 0.936 57 L HN -0.876 7.417 8.230 0.105 0.000 0.451 58 I N -1.042 119.430 120.570 -0.164 0.000 2.382 58 I HA 0.212 nan 4.170 nan 0.000 0.285 58 I C -2.253 173.760 176.117 -0.172 0.000 1.007 58 I CA -2.749 58.407 61.300 -0.240 0.000 1.142 58 I CB 1.245 39.194 38.000 -0.085 0.000 1.289 58 I HN -0.268 7.905 8.210 -0.062 0.000 0.453 59 P HA -0.077 nan 4.420 nan 0.000 0.265 59 P C -0.533 176.784 177.300 0.028 0.000 1.187 59 P CA -0.373 62.693 63.100 -0.055 0.000 0.766 59 P CB 0.467 32.131 31.700 -0.061 0.000 0.820 60 F N 4.027 123.977 119.950 0.000 0.000 2.629 60 F HA -0.326 nan 4.527 nan 0.000 0.369 60 F C 1.074 176.890 175.800 0.026 0.000 1.125 60 F CA 1.731 59.747 58.000 0.027 0.000 1.330 60 F CB 0.559 39.594 39.000 0.059 0.000 1.071 60 F HN 0.314 8.773 8.300 0.264 0.000 0.595 61 G N 7.345 115.688 108.800 -0.762 0.000 2.199 61 G HA2 -0.444 nan 3.960 nan 0.000 0.254 61 G HA3 -0.444 nan 3.960 nan 0.000 0.254 61 G C -0.150 174.644 174.900 -0.178 0.000 0.982 61 G CA -0.195 44.669 45.100 -0.394 0.000 0.632 61 G HN 0.549 8.068 8.290 -1.285 0.000 0.529 62 S N 3.104 118.726 115.700 -0.130 0.000 2.558 62 S HA -0.151 nan 4.470 nan 0.000 0.291 62 S C -0.531 174.044 174.600 -0.041 0.000 1.306 62 S CA 1.948 60.120 58.200 -0.046 0.000 1.056 62 S CB 0.662 63.849 63.200 -0.022 0.000 0.836 62 S HN -0.555 7.594 8.310 -0.152 0.070 0.504 63 S N 3.483 119.182 115.700 -0.003 0.000 2.592 63 S HA 0.060 nan 4.470 nan 0.000 0.271 63 S C 1.182 175.789 174.600 0.012 0.000 1.326 63 S CA -0.371 57.829 58.200 -0.001 0.000 1.024 63 S CB 1.385 64.591 63.200 0.010 0.000 0.921 63 S HN -0.279 8.263 8.310 0.017 -0.221 0.527 64 D N 2.406 122.811 120.400 0.009 0.000 2.271 64 D HA -0.285 nan 4.640 nan 0.000 0.207 64 D C 1.777 178.095 176.300 0.030 0.000 0.983 64 D CA 3.612 57.623 54.000 0.019 0.000 0.878 64 D CB -0.348 40.462 40.800 0.017 0.000 0.920 64 D HN 0.640 9.011 8.370 0.002 0.000 0.479 65 T N -1.142 113.429 114.554 0.028 0.000 2.937 65 T HA -0.066 nan 4.350 nan 0.000 0.260 65 T C 1.894 176.617 174.700 0.038 0.000 1.051 65 T CA 2.952 65.069 62.100 0.028 0.000 1.141 65 T CB -0.291 68.588 68.868 0.019 0.000 0.879 65 T HN -0.238 7.961 8.240 0.023 0.054 0.459 66 E N 1.983 122.217 120.200 0.056 0.000 2.150 66 E HA -0.257 nan 4.350 nan 0.000 0.193 66 E C 2.263 178.981 176.600 0.196 0.000 0.985 66 E CA 3.427 59.888 56.400 0.102 0.000 0.814 66 E CB -0.192 29.589 29.700 0.136 0.000 0.752 66 E HN -0.463 7.926 8.360 0.048 0.000 0.466 67 R N 0.068 120.647 120.500 0.131 0.000 2.070 67 R HA -0.349 nan 4.340 nan 0.000 0.233 67 R C 1.914 178.284 176.300 0.117 0.000 1.137 67 R CA 3.557 59.730 56.100 0.123 0.000 0.945 67 R CB -0.093 30.241 30.300 0.057 0.000 0.845 67 R HN 0.243 8.540 8.270 0.083 0.022 0.430 68 E N -1.823 118.422 120.200 0.075 0.000 2.118 68 E HA -0.319 nan 4.350 nan 0.000 0.195 68 E C 2.467 179.097 176.600 0.049 0.000 0.992 68 E CA 2.903 59.337 56.400 0.058 0.000 0.804 68 E CB -0.642 29.082 29.700 0.040 0.000 0.741 68 E HN -0.459 7.939 8.360 0.063 0.000 0.458 69 S N -0.410 115.304 115.700 0.024 0.000 2.383 69 S HA -0.241 nan 4.470 nan 0.000 0.227 69 S C 2.429 176.992 174.600 -0.063 0.000 1.026 69 S CA 3.132 61.307 58.200 -0.042 0.000 0.981 69 S CB -0.131 63.006 63.200 -0.105 0.000 0.818 69 S HN -0.473 7.755 8.310 0.034 0.102 0.472 70 H N 2.533 121.618 119.070 0.024 0.000 2.357 70 H HA -0.210 nan 4.556 nan 0.000 0.301 70 H C 2.674 178.026 175.328 0.039 0.000 1.082 70 H CA 4.305 60.366 56.048 0.022 0.000 1.342 70 H CB 0.109 29.868 29.762 -0.005 0.000 1.389 70 H HN -0.498 7.851 8.280 0.116 0.000 0.511 71 I N -0.527 120.135 120.570 0.153 0.000 2.252 71 I HA -0.569 nan 4.170 nan 0.000 0.245 71 I C 1.230 177.427 176.117 0.134 0.000 1.102 71 I CA 4.101 65.479 61.300 0.131 0.000 1.385 71 I CB -0.194 37.864 38.000 0.097 0.000 1.064 71 I HN 0.031 8.332 8.210 0.152 0.000 0.414 72 K N -0.134 120.317 120.400 0.085 0.000 2.057 72 K HA -0.369 nan 4.320 nan 0.000 0.206 72 K C 2.213 178.848 176.600 0.059 0.000 1.050 72 K CA 3.669 59.989 56.287 0.056 0.000 0.935 72 K CB -0.277 32.240 32.500 0.029 0.000 0.715 72 K HN -0.095 8.198 8.250 0.072 0.000 0.439 73 R N -1.908 118.634 120.500 0.069 0.000 2.091 73 R HA -0.359 nan 4.340 nan 0.000 0.238 73 R C 2.519 178.898 176.300 0.132 0.000 1.136 73 R CA 3.238 59.384 56.100 0.077 0.000 0.959 73 R CB -0.187 30.154 30.300 0.068 0.000 0.856 73 R HN -0.482 7.822 8.270 0.057 0.000 0.437 74 F N 0.190 120.137 119.950 -0.004 0.000 2.163 74 F HA -0.223 nan 4.527 nan 0.000 0.297 74 F C 1.347 177.135 175.800 -0.019 0.000 1.094 74 F CA 2.271 60.260 58.000 -0.018 0.000 1.290 74 F CB 0.184 39.148 39.000 -0.060 0.000 1.017 74 F HN -0.354 8.021 8.300 0.280 0.093 0.483 75 R N -0.971 119.500 120.500 -0.050 0.000 2.115 75 R HA -0.385 nan 4.340 nan 0.000 0.226 75 R C 2.184 178.411 176.300 -0.122 0.000 1.100 75 R CA 3.478 59.491 56.100 -0.144 0.000 0.980 75 R CB -0.198 30.084 30.300 -0.030 0.000 0.875 75 R HN 0.017 8.347 8.270 0.099 0.000 0.445 76 Q N -0.600 119.163 119.800 -0.062 0.000 2.096 76 Q HA -0.347 nan 4.340 nan 0.000 0.204 76 Q C 2.358 178.313 176.000 -0.075 0.000 0.982 76 Q CA 3.139 58.911 55.803 -0.051 0.000 0.850 76 Q CB -0.295 28.432 28.738 -0.019 0.000 0.901 76 Q HN -0.206 8.051 8.270 -0.023 0.000 0.422 77 A N -0.337 122.428 122.820 -0.092 0.000 1.930 77 A HA -0.224 nan 4.320 nan 0.000 0.217 77 A C 2.145 179.637 177.584 -0.154 0.000 1.175 77 A CA 2.967 54.946 52.037 -0.097 0.000 0.627 77 A CB -0.788 18.173 19.000 -0.064 0.000 0.815 77 A HN -0.577 7.526 8.150 -0.078 0.000 0.443 78 L N -1.775 119.291 121.223 -0.262 0.000 2.027 78 L HA -0.508 nan 4.340 nan 0.000 0.206 78 L C 1.982 178.762 176.870 -0.149 0.000 1.074 78 L CA 3.149 57.836 54.840 -0.255 0.000 0.745 78 L CB -0.547 41.287 42.059 -0.374 0.000 0.898 78 L HN -0.308 7.720 8.230 -0.337 0.000 0.433 79 D N -0.255 120.070 120.400 -0.125 0.000 2.133 79 D HA -0.320 nan 4.640 nan 0.000 0.195 79 D C 2.030 178.292 176.300 -0.063 0.000 0.997 79 D CA 3.165 57.117 54.000 -0.080 0.000 0.840 79 D CB -0.463 40.300 40.800 -0.062 0.000 0.947 79 D HN -0.140 8.143 8.370 -0.145 0.000 0.452 80 A N -2.285 120.497 122.820 -0.064 0.000 2.066 80 A HA -0.085 nan 4.320 nan 0.000 0.218 80 A C 1.038 178.594 177.584 -0.047 0.000 1.157 80 A CA 2.086 54.094 52.037 -0.048 0.000 0.670 80 A CB 0.138 19.113 19.000 -0.042 0.000 0.804 80 A HN -0.040 8.054 8.150 -0.075 0.011 0.453 81 T N -6.892 107.626 114.554 -0.059 0.000 3.014 81 T HA 0.119 nan 4.350 nan 0.000 0.250 81 T C 1.526 176.198 174.700 -0.047 0.000 1.060 81 T CA -0.539 61.531 62.100 -0.050 0.000 1.040 81 T CB 0.801 69.636 68.868 -0.054 0.000 0.971 81 T HN -0.391 7.689 8.240 -0.076 0.114 0.497 82 G N 2.592 111.357 108.800 -0.059 0.000 2.136 82 G HA2 -0.419 nan 3.960 nan 0.000 0.242 82 G HA3 -0.419 nan 3.960 nan 0.000 0.242 82 G C -0.522 174.329 174.900 -0.081 0.000 0.989 82 G CA 0.095 45.161 45.100 -0.057 0.000 0.682 82 G HN -0.066 8.183 8.290 -0.068 0.000 0.522 83 M N 1.296 120.838 119.600 -0.097 0.000 2.217 83 M HA 0.090 nan 4.480 nan 0.000 0.354 83 M C 0.477 176.690 176.300 -0.144 0.000 1.225 83 M CA -0.182 55.045 55.300 -0.121 0.000 1.137 83 M CB 0.460 33.010 32.600 -0.083 0.000 1.576 83 M HN -0.712 7.476 8.290 -0.093 0.046 0.461 84 T N -1.432 113.002 114.554 -0.200 0.000 2.912 84 T HA 0.414 nan 4.350 nan 0.000 0.280 84 T C -1.462 173.218 174.700 -0.032 0.000 0.989 84 T CA -2.081 59.931 62.100 -0.147 0.000 0.995 84 T CB 2.750 71.468 68.868 -0.251 0.000 1.077 84 T HN -0.052 8.010 8.240 -0.296 0.000 0.531 85 V N 0.106 120.046 119.914 0.042 0.000 2.380 85 V HA 0.303 nan 4.120 nan 0.000 0.268 85 V C -1.729 174.436 176.094 0.118 0.000 1.008 85 V CA -2.163 60.230 62.300 0.155 0.000 0.823 85 V CB -0.221 31.768 31.823 0.278 0.000 1.053 85 V HN 0.573 8.777 8.190 0.022 0.000 0.446 86 P HA 0.062 nan 4.420 nan 0.000 0.227 86 P C -1.696 175.635 177.300 0.053 0.000 1.161 86 P CA 1.001 64.154 63.100 0.089 0.000 0.788 86 P CB 0.949 32.727 31.700 0.131 0.000 0.822 87 M N -3.609 116.000 119.600 0.015 0.000 2.471 87 M HA 0.319 nan 4.480 nan 0.000 0.284 87 M C -3.029 173.134 176.300 -0.228 0.000 1.203 87 M CA -0.692 54.527 55.300 -0.135 0.000 0.915 87 M CB 3.546 35.969 32.600 -0.295 0.000 1.734 87 M HN -0.616 7.663 8.290 0.065 0.050 0.485 88 A N 1.572 124.140 122.820 -0.419 0.000 2.569 88 A HA 0.822 nan 4.320 nan 0.000 0.290 88 A C -2.837 174.134 177.584 -1.023 0.000 1.136 88 A CA -0.957 50.638 52.037 -0.736 0.000 0.710 88 A CB 4.027 22.527 19.000 -0.833 0.000 1.303 88 A HN 0.048 7.965 8.150 -0.389 0.000 0.413 89 T N -1.101 112.883 114.554 -0.950 0.000 2.762 89 T HA 0.639 nan 4.350 nan 0.000 0.301 89 T C -1.857 172.634 174.700 -0.348 0.000 1.299 89 T CA -0.929 60.681 62.100 -0.816 0.000 1.005 89 T CB 2.772 71.271 68.868 -0.615 0.000 1.377 89 T HN 0.197 7.916 8.240 -0.868 0.000 0.504 90 T N 3.262 117.783 114.554 -0.054 0.000 2.855 90 T HA 0.484 nan 4.350 nan 0.000 0.281 90 T C -1.028 173.737 174.700 0.109 0.000 1.007 90 T CA -1.470 60.684 62.100 0.089 0.000 1.009 90 T CB 1.291 70.227 68.868 0.112 0.000 0.983 90 T HN 0.333 8.538 8.240 -0.058 0.000 0.455 91 N N 4.027 122.703 118.700 -0.039 0.000 2.469 91 N HA 0.151 nan 4.740 nan 0.000 0.239 91 N C -0.870 174.258 175.510 -0.636 0.000 1.053 91 N CA -0.829 51.932 53.050 -0.482 0.000 0.937 91 N CB 0.068 38.181 38.487 -0.624 0.000 1.163 91 N HN 0.276 8.957 8.380 -0.014 -0.310 0.509 92 L N 5.129 125.959 121.223 -0.654 0.000 3.141 92 L HA 0.297 nan 4.340 nan 0.000 0.263 92 L C -1.218 175.192 176.870 -0.766 0.000 1.312 92 L CA -0.635 53.522 54.840 -1.138 0.000 1.012 92 L CB -0.920 40.565 42.059 -0.957 0.000 1.408 92 L HN 0.031 8.086 8.230 -0.292 0.000 0.559 93 F N -5.371 114.339 119.950 -0.400 0.000 2.839 93 F HA 0.382 nan 4.527 nan 0.000 0.355 93 F C 0.675 176.463 175.800 -0.019 0.000 0.904 93 F CA 0.392 58.275 58.000 -0.196 0.000 1.098 93 F CB 0.487 39.343 39.000 -0.240 0.000 0.982 93 F HN -0.065 7.853 8.300 -1.051 -0.248 0.600 94 T N 1.886 116.310 114.554 -0.217 0.000 2.809 94 T HA -0.183 nan 4.350 nan 0.000 0.260 94 T C 0.266 174.962 174.700 -0.007 0.000 1.039 94 T CA 3.994 66.073 62.100 -0.035 0.000 1.141 94 T CB -0.191 68.581 68.868 -0.159 0.000 0.869 94 T HN -0.166 7.956 8.240 -0.790 -0.356 0.437 95 H N 3.289 122.330 119.070 -0.048 0.000 2.848 95 H HA 0.143 nan 4.556 nan 0.000 0.341 95 H C -0.423 174.852 175.328 -0.088 0.000 1.060 95 H CA -1.808 54.142 56.048 -0.163 0.000 1.444 95 H CB 0.688 30.235 29.762 -0.358 0.000 1.446 95 H HN -0.369 8.006 8.280 0.158 0.000 0.583 96 P HA -0.324 nan 4.420 nan 0.000 0.220 96 P C 0.903 178.109 177.300 -0.158 0.000 1.144 96 P CA 2.250 65.184 63.100 -0.277 0.000 0.800 96 P CB -0.242 31.260 31.700 -0.330 0.000 0.772 97 V N -2.099 117.754 119.914 -0.101 0.000 2.720 97 V HA -0.254 nan 4.120 nan 0.000 0.256 97 V C 1.087 176.983 176.094 -0.330 0.000 1.082 97 V CA 2.620 64.785 62.300 -0.225 0.000 1.101 97 V CB -0.509 31.101 31.823 -0.355 0.000 0.693 97 V HN -0.545 7.657 8.190 0.088 0.041 0.479 98 F N -3.016 116.958 119.950 0.040 0.000 2.664 98 F HA 0.180 nan 4.527 nan 0.000 0.301 98 F C 1.074 176.859 175.800 -0.025 0.000 1.126 98 F CA -1.162 56.841 58.000 0.006 0.000 1.373 98 F CB -1.293 37.700 39.000 -0.011 0.000 1.042 98 F HN -0.172 7.952 8.300 -0.053 0.144 0.535 99 K N 0.498 120.938 120.400 0.067 0.000 2.218 99 K HA -0.375 nan 4.320 nan 0.000 0.205 99 K C 0.665 177.278 176.600 0.022 0.000 1.046 99 K CA 2.991 59.294 56.287 0.027 0.000 0.933 99 K CB -0.769 31.721 32.500 -0.017 0.000 0.728 99 K HN -0.303 7.771 8.250 0.006 0.180 0.454 100 D N -1.985 118.435 120.400 0.032 0.000 2.440 100 D HA 0.139 nan 4.640 nan 0.000 0.216 100 D C -1.312 175.007 176.300 0.031 0.000 1.150 100 D CA -1.311 52.701 54.000 0.019 0.000 0.832 100 D CB 1.516 42.323 40.800 0.012 0.000 0.992 100 D HN -0.362 8.001 8.370 0.044 0.034 0.502 101 G N -3.014 105.826 108.800 0.067 0.000 2.423 101 G HA2 -0.249 nan 3.960 nan 0.000 0.684 101 G HA3 -0.249 nan 3.960 nan 0.000 0.684 101 G C -1.334 173.668 174.900 0.169 0.000 1.309 101 G CA -0.591 44.535 45.100 0.043 0.000 0.950 101 G HN -0.505 7.653 8.290 0.105 0.195 0.587 102 G N -0.825 108.007 108.800 0.053 0.000 2.598 102 G HA2 0.308 nan 3.960 nan 0.000 0.225 102 G HA3 0.308 nan 3.960 nan 0.000 0.225 102 G C 0.866 175.900 174.900 0.223 0.000 1.631 102 G CA 0.171 45.355 45.100 0.139 0.000 0.821 102 G HN -0.146 8.547 8.290 -0.099 -0.463 0.610 103 F N 0.335 120.271 119.950 -0.024 0.000 2.365 103 F HA -0.015 nan 4.527 nan 0.000 0.300 103 F C 0.668 176.460 175.800 -0.012 0.000 1.090 103 F CA -0.186 57.787 58.000 -0.046 0.000 1.408 103 F CB -0.072 38.854 39.000 -0.124 0.000 1.060 103 F HN -0.615 7.651 8.300 -0.288 -0.140 0.534 104 T N -8.431 106.221 114.554 0.163 0.000 3.252 104 T HA 0.239 nan 4.350 nan 0.000 0.286 104 T C -0.633 174.108 174.700 0.069 0.000 1.013 104 T CA -2.185 59.974 62.100 0.099 0.000 0.914 104 T CB 0.488 69.393 68.868 0.061 0.000 1.131 104 T HN -0.336 8.171 8.240 0.109 -0.202 0.529 105 A N 1.485 124.358 122.820 0.089 0.000 2.507 105 A HA -0.141 nan 4.320 nan 0.000 0.235 105 A C 0.573 178.188 177.584 0.052 0.000 1.070 105 A CA 0.766 52.845 52.037 0.071 0.000 0.768 105 A CB 0.388 19.446 19.000 0.097 0.000 1.011 105 A HN -0.635 7.590 8.150 0.125 0.000 0.502 106 N N 1.359 120.079 118.700 0.033 0.000 2.270 106 N HA -0.198 nan 4.740 nan 0.000 0.181 106 N C -0.068 175.457 175.510 0.024 0.000 1.016 106 N CA 1.658 54.723 53.050 0.025 0.000 0.870 106 N CB 0.126 38.621 38.487 0.014 0.000 0.979 106 N HN -0.006 8.631 8.380 0.027 -0.241 0.431 107 D N -0.107 120.307 120.400 0.023 0.000 2.339 107 D HA 0.050 nan 4.640 nan 0.000 0.256 107 D C 0.053 176.372 176.300 0.032 0.000 1.214 107 D CA 0.466 54.477 54.000 0.018 0.000 0.877 107 D CB 0.351 41.154 40.800 0.004 0.000 1.111 107 D HN -0.282 8.102 8.370 0.023 0.000 0.478 108 R N 4.456 124.972 120.500 0.027 0.000 2.096 108 R HA -0.408 nan 4.340 nan 0.000 0.235 108 R C 1.040 177.366 176.300 0.043 0.000 1.127 108 R CA 3.959 60.080 56.100 0.034 0.000 0.968 108 R CB 0.117 30.431 30.300 0.023 0.000 0.861 108 R HN 0.383 8.664 8.270 0.019 0.000 0.440 109 D N -4.587 115.833 120.400 0.033 0.000 2.219 109 D HA -0.140 nan 4.640 nan 0.000 0.205 109 D C 1.844 178.189 176.300 0.074 0.000 0.970 109 D CA 2.811 56.835 54.000 0.040 0.000 0.851 109 D CB -1.235 39.571 40.800 0.010 0.000 0.943 109 D HN 0.331 8.713 8.370 0.020 0.000 0.488 110 V N 0.967 120.919 119.914 0.064 0.000 2.548 110 V HA -0.339 nan 4.120 nan 0.000 0.249 110 V C 2.164 178.387 176.094 0.215 0.000 1.055 110 V CA 3.380 65.742 62.300 0.104 0.000 1.065 110 V CB -0.697 31.148 31.823 0.036 0.000 0.681 110 V HN -0.627 7.472 8.190 0.042 0.116 0.462 111 R N -1.015 119.585 120.500 0.166 0.000 2.081 111 R HA -0.350 nan 4.340 nan 0.000 0.235 111 R C 2.400 178.792 176.300 0.152 0.000 1.131 111 R CA 3.970 60.179 56.100 0.180 0.000 0.960 111 R CB -0.432 29.936 30.300 0.113 0.000 0.856 111 R HN -0.590 7.750 8.270 0.117 0.000 0.436 112 R N -1.120 119.446 120.500 0.111 0.000 2.081 112 R HA -0.331 nan 4.340 nan 0.000 0.235 112 R C 2.349 178.719 176.300 0.117 0.000 1.131 112 R CA 3.447 59.593 56.100 0.077 0.000 0.960 112 R CB -0.175 30.163 30.300 0.063 0.000 0.856 112 R HN -0.493 7.838 8.270 0.103 0.000 0.436 113 Y N 0.530 120.870 120.300 0.067 0.000 2.242 113 Y HA -0.425 nan 4.550 nan 0.000 0.291 113 Y C 1.031 177.042 175.900 0.185 0.000 1.137 113 Y CA 2.961 61.114 58.100 0.087 0.000 1.181 113 Y CB -0.176 38.310 38.460 0.043 0.000 0.989 113 Y HN -0.290 8.157 8.280 0.280 0.000 0.527 114 A N -0.387 122.570 122.820 0.229 0.000 1.883 114 A HA -0.372 nan 4.320 nan 0.000 0.217 114 A C 2.009 179.685 177.584 0.153 0.000 1.186 114 A CA 3.226 55.423 52.037 0.267 0.000 0.624 114 A CB -1.041 18.225 19.000 0.443 0.000 0.822 114 A HN 0.221 8.487 8.150 0.336 0.085 0.444 115 L N -2.841 118.430 121.223 0.080 0.000 2.093 115 L HA -0.370 nan 4.340 nan 0.000 0.208 115 L C 2.482 179.287 176.870 -0.110 0.000 1.085 115 L CA 2.922 57.724 54.840 -0.063 0.000 0.755 115 L CB -0.375 41.585 42.059 -0.164 0.000 0.904 115 L HN -0.381 7.903 8.230 0.091 0.000 0.435 116 R N -1.354 119.073 120.500 -0.121 0.000 2.075 116 R HA -0.303 nan 4.340 nan 0.000 0.232 116 R C 2.214 178.414 176.300 -0.167 0.000 1.126 116 R CA 2.304 58.316 56.100 -0.147 0.000 0.963 116 R CB -0.814 29.422 30.300 -0.108 0.000 0.858 116 R HN -0.134 8.080 8.270 -0.094 0.000 0.435 117 K N -0.353 119.905 120.400 -0.238 0.000 2.097 117 K HA -0.284 nan 4.320 nan 0.000 0.206 117 K C 2.350 178.921 176.600 -0.048 0.000 1.049 117 K CA 3.583 59.761 56.287 -0.182 0.000 0.933 117 K CB -0.152 32.196 32.500 -0.253 0.000 0.717 117 K HN -0.044 8.012 8.250 -0.323 0.000 0.442 118 T N 2.037 116.582 114.554 -0.014 0.000 2.701 118 T HA -0.219 nan 4.350 nan 0.000 0.263 118 T C 2.171 176.841 174.700 -0.051 0.000 1.040 118 T CA 4.708 66.839 62.100 0.052 0.000 1.147 118 T CB -0.360 68.593 68.868 0.141 0.000 0.865 118 T HN -0.474 7.751 8.240 -0.025 0.000 0.426 119 I N 1.761 122.247 120.570 -0.139 0.000 2.208 119 I HA -0.597 nan 4.170 nan 0.000 0.245 119 I C 1.314 177.359 176.117 -0.120 0.000 1.097 119 I CA 4.250 65.403 61.300 -0.245 0.000 1.363 119 I CB -0.425 37.285 38.000 -0.483 0.000 1.051 119 I HN -0.110 8.014 8.210 -0.143 0.000 0.413 120 R N -1.648 118.807 120.500 -0.075 0.000 2.105 120 R HA -0.434 nan 4.340 nan 0.000 0.239 120 R C 2.068 178.406 176.300 0.062 0.000 1.135 120 R CA 3.879 59.979 56.100 -0.000 0.000 0.967 120 R CB -0.236 30.059 30.300 -0.009 0.000 0.861 120 R HN -0.053 8.157 8.270 -0.100 0.000 0.442 121 N N -1.436 117.313 118.700 0.082 0.000 2.415 121 N HA -0.076 nan 4.740 nan 0.000 0.176 121 N C 2.075 177.682 175.510 0.162 0.000 1.042 121 N CA 2.007 55.168 53.050 0.185 0.000 0.902 121 N CB -0.088 38.567 38.487 0.280 0.000 0.986 121 N HN -0.530 7.763 8.380 0.051 0.117 0.447 122 I N 1.584 122.116 120.570 -0.063 0.000 2.179 122 I HA -0.628 nan 4.170 nan 0.000 0.242 122 I C 1.135 177.260 176.117 0.014 0.000 1.088 122 I CA 4.673 65.854 61.300 -0.199 0.000 1.357 122 I CB -0.323 37.565 38.000 -0.186 0.000 1.051 122 I HN -0.027 8.103 8.210 -0.087 0.028 0.409 123 D N -0.363 120.114 120.400 0.128 0.000 2.123 123 D HA -0.317 nan 4.640 nan 0.000 0.196 123 D C 2.553 178.894 176.300 0.069 0.000 0.992 123 D CA 3.392 57.471 54.000 0.132 0.000 0.833 123 D CB -0.533 40.391 40.800 0.207 0.000 0.954 123 D HN -0.582 7.876 8.370 0.147 0.000 0.455 124 L N -0.602 120.700 121.223 0.132 0.000 2.017 124 L HA -0.263 nan 4.340 nan 0.000 0.208 124 L C 1.339 178.337 176.870 0.214 0.000 1.073 124 L CA 2.903 57.852 54.840 0.182 0.000 0.745 124 L CB -0.553 41.659 42.059 0.256 0.000 0.894 124 L HN -0.835 7.482 8.230 0.144 0.000 0.432 125 A N -1.091 121.867 122.820 0.230 0.000 1.902 125 A HA -0.311 nan 4.320 nan 0.000 0.217 125 A C 2.346 179.976 177.584 0.077 0.000 1.181 125 A CA 3.206 55.376 52.037 0.222 0.000 0.623 125 A CB -0.800 18.342 19.000 0.237 0.000 0.818 125 A HN 0.032 8.230 8.150 0.214 0.080 0.443 126 V N -1.346 118.524 119.914 -0.075 0.000 2.332 126 V HA -0.469 nan 4.120 nan 0.000 0.248 126 V C 2.834 178.852 176.094 -0.126 0.000 1.055 126 V CA 4.297 66.462 62.300 -0.225 0.000 1.038 126 V CB -0.852 30.572 31.823 -0.665 0.000 0.651 126 V HN 0.140 8.276 8.190 -0.091 0.000 0.450 127 E N -0.795 119.369 120.200 -0.061 0.000 2.274 127 E HA -0.252 nan 4.350 nan 0.000 0.194 127 E C 1.971 178.586 176.600 0.024 0.000 0.996 127 E CA 2.360 58.752 56.400 -0.014 0.000 0.840 127 E CB -0.504 29.205 29.700 0.016 0.000 0.772 127 E HN -0.539 7.794 8.360 -0.044 0.000 0.491 128 L N -2.323 118.943 121.223 0.071 0.000 2.554 128 L HA -0.086 nan 4.340 nan 0.000 0.226 128 L C -0.116 176.794 176.870 0.066 0.000 1.137 128 L CA -0.261 54.639 54.840 0.101 0.000 0.863 128 L CB -0.230 41.964 42.059 0.224 0.000 0.985 128 L HN -0.632 7.539 8.230 0.090 0.114 0.451 129 G N -4.173 104.646 108.800 0.031 0.000 2.176 129 G HA2 -0.331 nan 3.960 nan 0.000 0.232 129 G HA3 -0.331 nan 3.960 nan 0.000 0.232 129 G C -0.798 174.112 174.900 0.017 0.000 0.986 129 G CA -0.273 44.834 45.100 0.011 0.000 0.643 129 G HN -0.556 7.570 8.290 0.013 0.172 0.522 130 A N 1.161 124.004 122.820 0.038 0.000 2.450 130 A HA 0.018 nan 4.320 nan 0.000 0.255 130 A C -0.233 177.342 177.584 -0.015 0.000 1.096 130 A CA 0.153 52.206 52.037 0.028 0.000 0.778 130 A CB 0.463 19.487 19.000 0.040 0.000 1.031 130 A HN -0.574 7.613 8.150 0.061 0.000 0.494 131 K N 1.260 121.645 120.400 -0.025 0.000 2.358 131 K HA 0.134 nan 4.320 nan 0.000 0.200 131 K C -0.490 176.063 176.600 -0.079 0.000 1.030 131 K CA 0.160 56.408 56.287 -0.063 0.000 1.097 131 K CB 1.145 33.602 32.500 -0.071 0.000 0.862 131 K HN -0.076 8.169 8.250 -0.007 0.000 0.534 132 T N 2.759 117.285 114.554 -0.045 0.000 2.841 132 T HA 0.516 nan 4.350 nan 0.000 0.283 132 T C -2.591 172.088 174.700 -0.035 0.000 1.000 132 T CA 0.139 62.219 62.100 -0.033 0.000 0.977 132 T CB 2.533 71.405 68.868 0.007 0.000 0.979 132 T HN -0.747 7.475 8.240 -0.032 0.000 0.446 133 Y N 6.456 126.697 120.300 -0.099 0.000 2.331 133 Y HA 0.467 nan 4.550 nan 0.000 0.334 133 Y C -2.219 173.765 175.900 0.141 0.000 0.960 133 Y CA -1.241 56.840 58.100 -0.030 0.000 1.130 133 Y CB 2.877 41.303 38.460 -0.055 0.000 1.164 133 Y HN 0.577 8.900 8.280 0.072 0.000 0.458 134 V N 7.680 127.450 119.914 -0.240 0.000 2.567 134 V HA 0.541 nan 4.120 nan 0.000 0.289 134 V C -1.507 174.664 176.094 0.127 0.000 1.049 134 V CA -1.353 60.942 62.300 -0.009 0.000 0.969 134 V CB 1.901 33.634 31.823 -0.150 0.000 0.995 134 V HN 0.553 8.375 8.190 -0.613 0.000 0.471 135 A N 5.474 128.488 122.820 0.323 0.000 2.304 135 A HA 0.570 nan 4.320 nan 0.000 0.314 135 A C -2.872 174.897 177.584 0.309 0.000 1.187 135 A CA -1.167 51.078 52.037 0.346 0.000 0.810 135 A CB 2.685 22.058 19.000 0.622 0.000 1.183 135 A HN 0.606 8.969 8.150 0.356 0.000 0.487 136 W N 5.079 126.409 121.300 0.049 0.000 2.391 136 W HA 0.274 nan 4.660 nan 0.000 0.312 136 W C -0.595 175.897 176.519 -0.045 0.000 1.003 136 W CA -1.595 55.759 57.345 0.015 0.000 1.375 136 W CB 1.310 30.759 29.460 -0.017 0.000 1.253 136 W HN 0.323 8.652 8.180 0.248 0.000 0.416 137 G N 7.836 116.398 108.800 -0.398 0.000 3.102 137 G HA2 -0.052 nan 3.960 nan 0.000 0.264 137 G HA3 -0.052 nan 3.960 nan 0.000 0.264 137 G C 0.086 174.480 174.900 -0.843 0.000 0.788 137 G CA -0.849 43.930 45.100 -0.536 0.000 2.029 137 G HN 0.476 8.674 8.290 -0.154 0.000 0.608 138 G N 1.736 109.621 108.800 -1.526 0.000 2.422 138 G HA2 -0.246 nan 3.960 nan 0.000 0.218 138 G HA3 -0.246 nan 3.960 nan 0.000 0.218 138 G C -0.089 174.379 174.900 -0.720 0.000 1.140 138 G CA 1.016 45.077 45.100 -1.731 0.000 0.775 138 G HN -0.088 7.238 8.290 -1.530 0.047 0.545 139 R N -3.103 117.102 120.500 -0.492 0.000 2.359 139 R HA 0.194 nan 4.340 nan 0.000 0.231 139 R C -0.890 175.297 176.300 -0.188 0.000 0.913 139 R CA -1.735 54.222 56.100 -0.238 0.000 1.075 139 R CB -0.307 29.924 30.300 -0.115 0.000 1.087 139 R HN -0.006 7.936 8.270 -0.546 0.000 0.515 140 E N 0.912 120.969 120.200 -0.238 0.000 2.052 140 E HA 0.141 nan 4.350 nan 0.000 0.283 140 E C -0.697 175.828 176.600 -0.125 0.000 1.071 140 E CA -0.773 55.534 56.400 -0.155 0.000 0.851 140 E CB -0.886 28.717 29.700 -0.161 0.000 1.066 140 E HN -0.766 7.218 8.360 -0.338 0.173 0.396 141 G N 2.300 111.050 108.800 -0.083 0.000 2.512 141 G HA2 0.313 nan 3.960 nan 0.000 0.181 141 G HA3 0.313 nan 3.960 nan 0.000 0.181 141 G C -2.895 171.977 174.900 -0.046 0.000 1.173 141 G CA 0.632 45.691 45.100 -0.069 0.000 0.988 141 G HN -0.370 7.880 8.290 -0.066 0.000 0.485 142 A N -1.335 121.460 122.820 -0.042 0.000 2.586 142 A HA 0.392 nan 4.320 nan 0.000 0.291 142 A C -2.090 175.479 177.584 -0.025 0.000 1.062 142 A CA 0.023 52.043 52.037 -0.029 0.000 0.666 142 A CB 2.082 21.070 19.000 -0.021 0.000 1.281 142 A HN -0.319 7.803 8.150 -0.048 0.000 0.421 143 E N -1.173 119.016 120.200 -0.019 0.000 2.489 143 E HA 0.185 nan 4.350 nan 0.000 0.204 143 E C -0.930 175.664 176.600 -0.010 0.000 1.006 143 E CA 0.184 56.575 56.400 -0.014 0.000 0.936 143 E CB 0.807 30.500 29.700 -0.012 0.000 1.002 143 E HN 0.579 8.928 8.360 -0.017 0.000 0.488 144 S N -3.281 112.413 115.700 -0.010 0.000 2.588 144 S HA 0.235 nan 4.470 nan 0.000 0.275 144 S C 0.851 175.447 174.600 -0.006 0.000 1.130 144 S CA -1.443 56.752 58.200 -0.007 0.000 0.855 144 S CB 2.687 65.884 63.200 -0.006 0.000 1.116 144 S HN -0.524 7.734 8.310 -0.012 0.045 0.472 145 G N 0.720 109.518 108.800 -0.004 0.000 2.402 145 G HA2 -0.168 nan 3.960 nan 0.000 0.216 145 G HA3 -0.168 nan 3.960 nan 0.000 0.216 145 G C 0.942 175.841 174.900 -0.001 0.000 1.162 145 G CA 1.274 46.373 45.100 -0.002 0.000 0.777 145 G HN 0.300 8.589 8.290 -0.003 0.000 0.539 146 A N -0.034 122.786 122.820 -0.001 0.000 2.238 146 A HA 0.264 nan 4.320 nan 0.000 0.210 146 A C 0.509 178.093 177.584 -0.000 0.000 1.179 146 A CA 0.023 52.060 52.037 0.001 0.000 0.827 146 A CB -0.759 18.242 19.000 0.001 0.000 0.856 146 A HN -0.028 8.121 8.150 -0.001 0.000 0.488 147 A N -1.867 120.952 122.820 -0.002 0.000 2.121 147 A HA -0.118 nan 4.320 nan 0.000 0.218 147 A C -0.277 177.307 177.584 -0.001 0.000 1.154 147 A CA 1.110 53.145 52.037 -0.003 0.000 0.679 147 A CB 0.277 19.274 19.000 -0.006 0.000 0.795 147 A HN -0.323 7.774 8.150 -0.003 0.052 0.458 148 K N -1.556 118.843 120.400 -0.001 0.000 2.588 148 K HA 0.100 nan 4.320 nan 0.000 0.250 148 K C -2.279 174.324 176.600 0.004 0.000 0.972 148 K CA -0.546 55.741 56.287 0.001 0.000 0.821 148 K CB 1.750 34.247 32.500 -0.005 0.000 1.249 148 K HN -0.651 7.549 8.250 -0.001 0.049 0.442 149 D N 5.908 126.313 120.400 0.009 0.000 2.339 149 D HA 0.055 nan 4.640 nan 0.000 0.241 149 D C 0.500 176.810 176.300 0.016 0.000 1.183 149 D CA -0.670 53.337 54.000 0.013 0.000 0.859 149 D CB 0.968 41.777 40.800 0.015 0.000 1.067 149 D HN 0.223 8.599 8.370 0.011 0.000 0.484 150 V N 5.518 125.441 119.914 0.015 0.000 2.667 150 V HA -0.298 nan 4.120 nan 0.000 0.252 150 V C 1.965 178.079 176.094 0.033 0.000 1.065 150 V CA 2.759 65.070 62.300 0.018 0.000 1.083 150 V CB -0.245 31.584 31.823 0.012 0.000 0.692 150 V HN 0.670 8.868 8.190 0.013 0.000 0.468 151 R N -0.557 119.964 120.500 0.035 0.000 2.075 151 R HA -0.293 nan 4.340 nan 0.000 0.232 151 R C 2.206 178.535 176.300 0.048 0.000 1.126 151 R CA 3.494 59.620 56.100 0.045 0.000 0.963 151 R CB -0.360 29.962 30.300 0.036 0.000 0.858 151 R HN -0.398 7.981 8.270 0.029 -0.092 0.435 152 V N -0.688 119.249 119.914 0.038 0.000 2.453 152 V HA -0.273 nan 4.120 nan 0.000 0.247 152 V C 1.608 177.732 176.094 0.049 0.000 1.048 152 V CA 3.736 66.059 62.300 0.039 0.000 1.049 152 V CB -0.858 30.982 31.823 0.029 0.000 0.672 152 V HN -0.394 8.092 8.190 0.032 -0.276 0.457 153 A N -0.256 122.591 122.820 0.045 0.000 1.933 153 A HA -0.304 nan 4.320 nan 0.000 0.218 153 A C 1.911 179.541 177.584 0.076 0.000 1.175 153 A CA 3.446 55.513 52.037 0.050 0.000 0.628 153 A CB -0.762 18.255 19.000 0.028 0.000 0.814 153 A HN 0.061 8.233 8.150 0.036 0.000 0.444 154 L N -3.140 118.137 121.223 0.090 0.000 2.201 154 L HA -0.409 nan 4.340 nan 0.000 0.212 154 L C 2.146 179.136 176.870 0.200 0.000 1.105 154 L CA 2.714 57.654 54.840 0.166 0.000 0.775 154 L CB -0.664 41.504 42.059 0.182 0.000 0.913 154 L HN 0.067 8.255 8.230 0.073 0.086 0.440 155 D N 0.426 120.898 120.400 0.120 0.000 2.117 155 D HA -0.200 nan 4.640 nan 0.000 0.198 155 D C 2.718 179.073 176.300 0.092 0.000 0.982 155 D CA 3.449 57.503 54.000 0.091 0.000 0.828 155 D CB -0.607 40.225 40.800 0.054 0.000 0.967 155 D HN -0.345 7.985 8.370 0.093 0.096 0.464 156 R N -1.000 119.553 120.500 0.088 0.000 2.120 156 R HA -0.194 nan 4.340 nan 0.000 0.234 156 R C 2.456 178.823 176.300 0.110 0.000 1.123 156 R CA 1.825 57.971 56.100 0.076 0.000 0.975 156 R CB -0.541 29.802 30.300 0.072 0.000 0.866 156 R HN -0.085 8.235 8.270 0.083 0.000 0.446 157 M N 0.344 120.060 119.600 0.192 0.000 2.156 157 M HA -0.227 nan 4.480 nan 0.000 0.264 157 M C 1.142 177.731 176.300 0.481 0.000 1.067 157 M CA 2.702 58.191 55.300 0.316 0.000 1.131 157 M CB -0.212 32.535 32.600 0.246 0.000 1.368 157 M HN 0.130 8.417 8.290 0.179 0.110 0.416 158 K N -0.779 119.886 120.400 0.443 0.000 2.097 158 K HA -0.387 nan 4.320 nan 0.000 0.205 158 K C 1.749 178.403 176.600 0.091 0.000 1.050 158 K CA 3.735 60.161 56.287 0.232 0.000 0.938 158 K CB -0.349 32.161 32.500 0.017 0.000 0.718 158 K HN -0.186 8.298 8.250 0.389 0.000 0.442 159 E N -0.652 119.579 120.200 0.052 0.000 2.077 159 E HA -0.314 nan 4.350 nan 0.000 0.193 159 E C 1.984 178.533 176.600 -0.085 0.000 0.989 159 E CA 3.022 59.413 56.400 -0.014 0.000 0.800 159 E CB -0.089 29.604 29.700 -0.012 0.000 0.746 159 E HN -0.224 8.105 8.360 0.084 0.081 0.452 160 A N -0.666 122.053 122.820 -0.168 0.000 1.858 160 A HA -0.240 nan 4.320 nan 0.000 0.216 160 A C 2.296 179.591 177.584 -0.481 0.000 1.190 160 A CA 3.094 54.837 52.037 -0.489 0.000 0.617 160 A CB -0.764 17.674 19.000 -0.938 0.000 0.827 160 A HN -0.298 7.800 8.150 -0.087 0.000 0.443 161 F N -2.528 117.280 119.950 -0.237 0.000 2.186 161 F HA -0.364 nan 4.527 nan 0.000 0.299 161 F C 2.159 177.902 175.800 -0.095 0.000 1.090 161 F CA 4.038 61.936 58.000 -0.171 0.000 1.307 161 F CB -0.306 38.622 39.000 -0.119 0.000 1.019 161 F HN -0.229 8.082 8.300 0.018 0.000 0.489 162 D N 0.248 120.689 120.400 0.068 0.000 2.144 162 D HA -0.262 nan 4.640 nan 0.000 0.199 162 D C 2.642 178.972 176.300 0.050 0.000 0.984 162 D CA 3.688 57.727 54.000 0.066 0.000 0.834 162 D CB -0.487 40.318 40.800 0.009 0.000 0.955 162 D HN 0.255 8.651 8.370 0.044 0.000 0.465 163 L N -0.978 120.228 121.223 -0.029 0.000 2.141 163 L HA -0.289 nan 4.340 nan 0.000 0.209 163 L C 2.145 179.017 176.870 0.003 0.000 1.094 163 L CA 2.859 57.679 54.840 -0.033 0.000 0.763 163 L CB -0.109 41.887 42.059 -0.105 0.000 0.908 163 L HN -0.199 7.894 8.230 -0.078 0.090 0.437 164 L N -1.724 119.462 121.223 -0.061 0.000 2.056 164 L HA -0.346 nan 4.340 nan 0.000 0.207 164 L C 2.254 179.247 176.870 0.206 0.000 1.078 164 L CA 3.140 57.975 54.840 -0.007 0.000 0.749 164 L CB -0.699 41.162 42.059 -0.330 0.000 0.901 164 L HN -0.109 8.024 8.230 -0.140 0.013 0.433 165 G N -1.845 107.073 108.800 0.197 0.000 2.408 165 G HA2 -0.381 nan 3.960 nan 0.000 0.217 165 G HA3 -0.381 nan 3.960 nan 0.000 0.217 165 G C 0.865 175.880 174.900 0.191 0.000 1.150 165 G CA 1.865 47.138 45.100 0.288 0.000 0.776 165 G HN -0.129 8.173 8.290 0.156 0.082 0.542 166 E N 2.500 122.787 120.200 0.145 0.000 2.077 166 E HA -0.319 nan 4.350 nan 0.000 0.193 166 E C 1.603 178.249 176.600 0.077 0.000 0.989 166 E CA 2.795 59.249 56.400 0.091 0.000 0.800 166 E CB -0.320 29.425 29.700 0.074 0.000 0.746 166 E HN -0.319 8.125 8.360 0.140 0.000 0.452 167 Y N -0.638 119.670 120.300 0.012 0.000 2.114 167 Y HA -0.377 nan 4.550 nan 0.000 0.284 167 Y C 1.954 177.822 175.900 -0.054 0.000 1.143 167 Y CA 3.711 61.797 58.100 -0.023 0.000 1.135 167 Y CB 0.402 38.860 38.460 -0.003 0.000 0.980 167 Y HN -0.465 7.962 8.280 0.245 0.000 0.499 168 V N -5.767 114.150 119.914 0.006 0.000 2.626 168 V HA -0.389 nan 4.120 nan 0.000 0.252 168 V C 1.672 177.643 176.094 -0.205 0.000 1.067 168 V CA 3.489 65.709 62.300 -0.134 0.000 1.081 168 V CB -1.604 30.301 31.823 0.136 0.000 0.686 168 V HN -0.045 8.300 8.190 0.258 0.000 0.468 169 T N 2.834 117.327 114.554 -0.103 0.000 2.777 169 T HA -0.213 nan 4.350 nan 0.000 0.266 169 T C 2.586 177.190 174.700 -0.161 0.000 1.040 169 T CA 4.760 66.806 62.100 -0.089 0.000 1.141 169 T CB -0.555 68.302 68.868 -0.017 0.000 0.868 169 T HN -0.083 8.116 8.240 -0.025 0.027 0.444 170 S N 1.475 117.047 115.700 -0.213 0.000 2.406 170 S HA -0.232 nan 4.470 nan 0.000 0.228 170 S C 1.746 176.151 174.600 -0.324 0.000 1.020 170 S CA 2.963 61.031 58.200 -0.220 0.000 0.965 170 S CB -0.062 63.026 63.200 -0.187 0.000 0.798 170 S HN -0.231 7.954 8.310 -0.209 0.000 0.488 171 Q N -0.530 118.931 119.800 -0.564 0.000 2.451 171 Q HA 0.051 nan 4.340 nan 0.000 0.206 171 Q C 0.516 176.234 176.000 -0.469 0.000 0.947 171 Q CA -0.674 54.705 55.803 -0.706 0.000 0.937 171 Q CB -0.261 27.569 28.738 -1.514 0.000 1.025 171 Q HN -0.484 7.373 8.270 -0.663 0.015 0.511 172 G N -1.225 107.400 108.800 -0.293 0.000 2.198 172 G HA2 -0.459 nan 3.960 nan 0.000 0.260 172 G HA3 -0.459 nan 3.960 nan 0.000 0.260 172 G C -0.477 174.436 174.900 0.022 0.000 1.025 172 G CA 0.425 45.457 45.100 -0.112 0.000 0.769 172 G HN -0.542 7.397 8.290 -0.293 0.175 0.507 173 Y N -1.850 118.388 120.300 -0.104 0.000 2.336 173 Y HA -0.076 nan 4.550 nan 0.000 0.331 173 Y C 0.588 176.432 175.900 -0.092 0.000 1.211 173 Y CA -1.444 56.600 58.100 -0.094 0.000 1.346 173 Y CB 0.666 39.062 38.460 -0.108 0.000 1.271 173 Y HN -0.544 7.642 8.280 -0.157 0.000 0.538 174 D N 0.571 121.006 120.400 0.058 0.000 2.349 174 D HA -0.085 nan 4.640 nan 0.000 0.224 174 D C 0.086 176.341 176.300 -0.075 0.000 1.029 174 D CA 0.294 54.282 54.000 -0.020 0.000 0.879 174 D CB 0.004 40.782 40.800 -0.036 0.000 0.906 174 D HN 0.115 8.512 8.370 0.045 0.000 0.528 175 T N -0.461 114.036 114.554 -0.095 0.000 2.940 175 T HA -0.059 nan 4.350 nan 0.000 0.309 175 T C -0.458 174.069 174.700 -0.290 0.000 1.056 175 T CA 0.242 62.226 62.100 -0.192 0.000 1.137 175 T CB 0.463 69.204 68.868 -0.211 0.000 0.976 175 T HN -0.500 7.642 8.240 -0.036 0.076 0.547 176 R N 4.709 125.034 120.500 -0.291 0.000 2.832 176 R HA 0.643 nan 4.340 nan 0.000 0.271 176 R C -1.354 174.832 176.300 -0.190 0.000 0.996 176 R CA -1.770 54.190 56.100 -0.233 0.000 0.977 176 R CB 4.067 34.222 30.300 -0.241 0.000 1.168 176 R HN 0.235 8.366 8.270 -0.231 0.000 0.482 177 F N -0.861 119.202 119.950 0.189 0.000 2.458 177 F HA 0.642 nan 4.527 nan 0.000 0.330 177 F C -1.588 174.444 175.800 0.387 0.000 1.082 177 F CA -1.788 56.396 58.000 0.307 0.000 0.995 177 F CB 3.049 42.261 39.000 0.353 0.000 1.170 177 F HN 0.558 9.030 8.300 0.285 0.000 0.478 178 A N 0.856 123.986 122.820 0.517 0.000 2.359 178 A HA 0.773 nan 4.320 nan 0.000 0.303 178 A C -2.155 175.610 177.584 0.301 0.000 1.066 178 A CA -1.448 50.800 52.037 0.351 0.000 0.730 178 A CB 2.648 21.831 19.000 0.305 0.000 1.211 178 A HN 0.771 9.233 8.150 0.520 0.000 0.439 179 I N 3.010 123.707 120.570 0.212 0.000 2.365 179 I HA 0.224 nan 4.170 nan 0.000 0.291 179 I C -1.275 174.954 176.117 0.188 0.000 1.004 179 I CA -0.412 61.003 61.300 0.192 0.000 1.311 179 I CB 1.493 39.530 38.000 0.061 0.000 1.401 179 I HN 0.595 8.895 8.210 0.151 0.000 0.491 180 K N 9.250 129.794 120.400 0.241 0.000 2.281 180 K HA 0.451 nan 4.320 nan 0.000 0.272 180 K C -2.550 174.247 176.600 0.327 0.000 1.048 180 K CA -3.104 53.340 56.287 0.261 0.000 0.898 180 K CB 1.482 34.135 32.500 0.255 0.000 1.128 180 K HN 0.518 8.935 8.250 0.278 0.000 0.460 181 P HA 0.082 nan 4.420 nan 0.000 0.277 181 P C -2.052 175.433 177.300 0.309 0.000 1.240 181 P CA -0.770 62.472 63.100 0.236 0.000 0.798 181 P CB 0.905 32.709 31.700 0.174 0.000 0.979 182 K N 0.443 120.940 120.400 0.162 0.000 2.561 182 K HA 0.251 nan 4.320 nan 0.000 0.254 182 K C -2.515 174.054 176.600 -0.052 0.000 0.942 182 K CA -2.640 53.617 56.287 -0.051 0.000 0.818 182 K CB 2.899 35.343 32.500 -0.095 0.000 1.306 182 K HN -0.303 8.013 8.250 0.110 0.000 0.435 183 P HA 0.057 nan 4.420 nan 0.000 0.222 183 P C -1.760 175.501 177.300 -0.064 0.000 1.157 183 P CA 1.138 64.201 63.100 -0.062 0.000 0.816 183 P CB 0.876 32.555 31.700 -0.035 0.000 0.813 184 N N -2.835 115.828 118.700 -0.062 0.000 3.116 184 N HA -0.028 nan 4.740 nan 0.000 0.244 184 N C -1.632 173.863 175.510 -0.026 0.000 1.485 184 N CA -0.607 52.418 53.050 -0.041 0.000 0.884 184 N CB 2.644 41.116 38.487 -0.024 0.000 1.415 184 N HN -0.612 7.716 8.380 -0.086 0.000 0.524 185 E N -1.649 118.549 120.200 -0.003 0.000 7.439 185 E HA -0.187 nan 4.350 nan 0.000 0.300 185 E C -1.567 175.072 176.600 0.065 0.000 0.813 185 E CA 0.111 56.527 56.400 0.026 0.000 1.419 185 E CB 1.003 30.727 29.700 0.041 0.000 0.921 185 E HN 0.419 8.772 8.360 -0.011 0.000 0.266 186 P HA 0.071 nan 4.420 nan 0.000 0.240 186 P C -0.658 176.633 177.300 -0.015 0.000 1.190 186 P CA 0.576 63.684 63.100 0.014 0.000 0.781 186 P CB 0.240 31.951 31.700 0.019 0.000 0.931 187 R N -1.372 119.104 120.500 -0.040 0.000 2.500 187 R HA 0.217 nan 4.340 nan 0.000 0.275 187 R C 1.585 177.866 176.300 -0.031 0.000 1.051 187 R CA -2.117 53.957 56.100 -0.043 0.000 1.088 187 R CB 0.074 30.332 30.300 -0.069 0.000 1.063 187 R HN -0.784 7.453 8.270 -0.055 0.000 0.511 188 G N 2.600 111.385 108.800 -0.025 0.000 2.476 188 G HA2 -0.286 nan 3.960 nan 0.000 0.218 188 G HA3 -0.286 nan 3.960 nan 0.000 0.218 188 G C -0.403 174.482 174.900 -0.025 0.000 1.164 188 G CA 1.242 46.331 45.100 -0.018 0.000 0.768 188 G HN 0.264 8.836 8.290 -0.026 -0.297 0.560 189 D N -0.032 120.345 120.400 -0.037 0.000 2.863 189 D HA 0.417 nan 4.640 nan 0.000 0.245 189 D C -1.744 174.515 176.300 -0.069 0.000 1.211 189 D CA -0.016 53.954 54.000 -0.051 0.000 0.888 189 D CB 3.291 44.062 40.800 -0.048 0.000 1.483 189 D HN -0.540 7.807 8.370 -0.038 0.000 0.533 190 I N 1.944 122.463 120.570 -0.085 0.000 2.428 190 I HA 0.403 nan 4.170 nan 0.000 0.296 190 I C -0.106 175.939 176.117 -0.120 0.000 0.985 190 I CA -0.596 60.638 61.300 -0.109 0.000 1.260 190 I CB 1.976 39.908 38.000 -0.114 0.000 1.389 190 I HN 0.099 8.261 8.210 -0.081 0.000 0.484 191 L N 5.587 126.734 121.223 -0.126 0.000 2.461 191 L HA 0.010 nan 4.340 nan 0.000 0.272 191 L C -0.201 176.577 176.870 -0.152 0.000 1.197 191 L CA 0.544 55.304 54.840 -0.133 0.000 0.836 191 L CB 0.291 42.275 42.059 -0.125 0.000 1.105 191 L HN 0.010 8.163 8.230 -0.128 0.000 0.477 192 L N -3.813 117.311 121.223 -0.164 0.000 3.713 192 L HA -0.228 nan 4.340 nan 0.000 0.499 192 L C -0.657 176.149 176.870 -0.106 0.000 1.281 192 L CA -0.557 54.212 54.840 -0.120 0.000 0.796 192 L CB -1.549 40.414 42.059 -0.160 0.000 1.535 192 L HN 0.252 8.390 8.230 -0.153 0.000 0.851 193 P HA -0.079 nan 4.420 nan 0.000 0.225 193 P C -0.696 176.580 177.300 -0.040 0.000 1.148 193 P CA 1.148 64.145 63.100 -0.172 0.000 0.779 193 P CB 0.139 31.681 31.700 -0.264 0.000 0.780 194 T N -8.301 106.297 114.554 0.072 0.000 2.841 194 T HA 0.255 nan 4.350 nan 0.000 0.296 194 T C 0.427 175.251 174.700 0.207 0.000 1.166 194 T CA -2.068 60.146 62.100 0.191 0.000 1.007 194 T CB 3.282 72.305 68.868 0.258 0.000 1.253 194 T HN -0.922 7.314 8.240 0.072 0.047 0.511 195 V N 1.666 121.681 119.914 0.168 0.000 2.278 195 V HA -0.378 nan 4.120 nan 0.000 0.251 195 V C 1.343 177.496 176.094 0.098 0.000 1.062 195 V CA 4.768 67.139 62.300 0.119 0.000 1.038 195 V CB -0.571 31.297 31.823 0.075 0.000 0.646 195 V HN 0.326 9.096 8.190 0.174 -0.475 0.447 196 G N -2.181 106.672 108.800 0.089 0.000 2.421 196 G HA2 -0.329 nan 3.960 nan 0.000 0.216 196 G HA3 -0.329 nan 3.960 nan 0.000 0.216 196 G C 1.070 175.959 174.900 -0.017 0.000 1.171 196 G CA 2.422 47.525 45.100 0.005 0.000 0.775 196 G HN -0.279 8.071 8.290 0.116 0.009 0.543 197 H N 2.622 121.717 119.070 0.041 0.000 2.353 197 H HA -0.279 nan 4.556 nan 0.000 0.300 197 H C 2.342 177.702 175.328 0.054 0.000 1.090 197 H CA 3.946 60.019 56.048 0.041 0.000 1.327 197 H CB -0.294 29.479 29.762 0.018 0.000 1.383 197 H HN -0.663 7.802 8.280 0.307 0.000 0.508 198 A N -0.734 122.184 122.820 0.164 0.000 1.898 198 A HA -0.257 nan 4.320 nan 0.000 0.216 198 A C 1.837 179.490 177.584 0.115 0.000 1.181 198 A CA 3.059 55.163 52.037 0.111 0.000 0.620 198 A CB -0.787 18.260 19.000 0.079 0.000 0.819 198 A HN -0.213 8.045 8.150 0.181 0.000 0.442 199 L N -1.993 119.274 121.223 0.073 0.000 2.046 199 L HA -0.447 nan 4.340 nan 0.000 0.208 199 L C 2.267 179.162 176.870 0.041 0.000 1.077 199 L CA 2.929 57.792 54.840 0.039 0.000 0.747 199 L CB -0.374 41.703 42.059 0.030 0.000 0.896 199 L HN 0.034 8.308 8.230 0.073 0.000 0.432 200 A N -1.236 121.616 122.820 0.054 0.000 1.930 200 A HA -0.277 nan 4.320 nan 0.000 0.217 200 A C 1.726 179.351 177.584 0.069 0.000 1.175 200 A CA 2.802 54.864 52.037 0.042 0.000 0.627 200 A CB -0.740 18.273 19.000 0.022 0.000 0.815 200 A HN -0.258 7.924 8.150 0.053 0.000 0.443 201 F N -0.573 119.350 119.950 -0.045 0.000 2.102 201 F HA -0.362 nan 4.527 nan 0.000 0.298 201 F C 1.901 177.623 175.800 -0.131 0.000 1.105 201 F CA 2.906 60.863 58.000 -0.072 0.000 1.239 201 F CB 0.450 39.409 39.000 -0.068 0.000 0.991 201 F HN -0.620 7.833 8.300 0.256 0.000 0.474 202 I N -0.402 120.094 120.570 -0.123 0.000 2.194 202 I HA -0.637 nan 4.170 nan 0.000 0.246 202 I C 2.043 178.005 176.117 -0.258 0.000 1.093 202 I CA 4.132 65.274 61.300 -0.264 0.000 1.355 202 I CB -0.420 37.533 38.000 -0.080 0.000 1.046 202 I HN -0.160 8.112 8.210 0.103 0.000 0.413 203 E N -0.984 119.124 120.200 -0.153 0.000 2.331 203 E HA -0.248 nan 4.350 nan 0.000 0.199 203 E C 1.339 177.845 176.600 -0.157 0.000 1.008 203 E CA 2.312 58.642 56.400 -0.116 0.000 0.843 203 E CB -0.736 28.926 29.700 -0.063 0.000 0.761 203 E HN -0.587 7.704 8.360 -0.101 0.008 0.507 204 R N -2.635 117.709 120.500 -0.261 0.000 2.334 204 R HA 0.113 nan 4.340 nan 0.000 0.216 204 R C -0.810 175.290 176.300 -0.334 0.000 0.905 204 R CA -1.086 54.855 56.100 -0.266 0.000 1.064 204 R CB 0.343 30.479 30.300 -0.274 0.000 1.046 204 R HN -0.486 7.410 8.270 -0.342 0.169 0.508 205 L N -1.315 119.667 121.223 -0.402 0.000 2.456 205 L HA -0.028 nan 4.340 nan 0.000 0.257 205 L C 0.450 177.224 176.870 -0.159 0.000 1.162 205 L CA -0.380 54.237 54.840 -0.372 0.000 0.808 205 L CB 0.769 42.456 42.059 -0.619 0.000 1.136 205 L HN -0.203 7.623 8.230 -0.407 0.160 0.466 206 E N 0.770 120.925 120.200 -0.075 0.000 2.208 206 E HA -0.195 nan 4.350 nan 0.000 0.193 206 E C 0.476 177.106 176.600 0.049 0.000 0.988 206 E CA 1.597 57.992 56.400 -0.008 0.000 0.828 206 E CB 0.366 30.073 29.700 0.011 0.000 0.763 206 E HN 0.289 8.937 8.360 -0.081 -0.336 0.478 207 R N -1.058 119.523 120.500 0.135 0.000 2.651 207 R HA 0.487 nan 4.340 nan 0.000 0.282 207 R C -1.967 174.508 176.300 0.293 0.000 1.565 207 R CA -3.104 53.113 56.100 0.195 0.000 1.661 207 R CB -0.137 30.296 30.300 0.222 0.000 1.189 207 R HN -0.201 8.140 8.270 0.162 0.026 0.621 208 P HA -0.241 nan 4.420 nan 0.000 0.219 208 P C 0.330 177.796 177.300 0.276 0.000 1.146 208 P CA 2.086 65.306 63.100 0.201 0.000 0.808 208 P CB -0.061 31.675 31.700 0.059 0.000 0.779 209 E N -3.635 116.690 120.200 0.207 0.000 2.338 209 E HA -0.190 nan 4.350 nan 0.000 0.197 209 E C 1.405 178.140 176.600 0.225 0.000 1.007 209 E CA 2.186 58.701 56.400 0.192 0.000 0.849 209 E CB -1.535 28.235 29.700 0.118 0.000 0.774 209 E HN 0.261 8.675 8.360 0.169 0.048 0.506 210 L N -0.443 120.881 121.223 0.168 0.000 2.599 210 L HA -0.080 nan 4.340 nan 0.000 0.230 210 L C -1.621 175.220 176.870 -0.047 0.000 1.141 210 L CA 0.216 55.043 54.840 -0.021 0.000 0.877 210 L CB -0.177 41.737 42.059 -0.241 0.000 1.009 210 L HN -0.519 7.811 8.230 0.222 0.033 0.447 211 Y N -3.604 116.933 120.300 0.394 0.000 2.457 211 Y HA 0.483 nan 4.550 nan 0.000 0.343 211 Y C -1.420 174.376 175.900 -0.173 0.000 0.994 211 Y CA -1.443 56.810 58.100 0.255 0.000 1.031 211 Y CB 3.619 42.124 38.460 0.075 0.000 1.246 211 Y HN -0.538 7.922 8.280 0.414 0.068 0.449 212 G N -0.797 107.773 108.800 -0.382 0.000 2.911 212 G HA2 0.726 nan 3.960 nan 0.000 0.299 212 G HA3 0.726 nan 3.960 nan 0.000 0.299 212 G C -2.801 171.907 174.900 -0.319 0.000 1.283 212 G CA -1.040 43.481 45.100 -0.966 0.000 0.805 212 G HN 0.423 8.728 8.290 0.025 0.000 0.548 213 V N -6.971 112.802 119.914 -0.236 0.000 2.919 213 V HA 0.703 nan 4.120 nan 0.000 0.316 213 V C -2.169 173.979 176.094 0.090 0.000 1.077 213 V CA -3.717 58.577 62.300 -0.010 0.000 0.977 213 V CB 2.716 34.545 31.823 0.010 0.000 1.039 213 V HN 0.156 8.137 8.190 -0.350 0.000 0.441 214 N N 2.471 121.261 118.700 0.150 0.000 2.904 214 N HA 0.462 nan 4.740 nan 0.000 0.257 214 N C -2.589 173.033 175.510 0.185 0.000 1.363 214 N CA -3.231 49.939 53.050 0.200 0.000 0.856 214 N CB 1.024 39.630 38.487 0.198 0.000 1.166 214 N HN 0.450 8.803 8.380 0.144 0.114 0.499 215 P HA 0.000 nan 4.420 nan 0.000 0.274 215 P C -2.101 175.355 177.300 0.260 0.000 1.231 215 P CA -0.635 62.619 63.100 0.257 0.000 0.790 215 P CB 0.840 32.699 31.700 0.266 0.000 0.951 216 E N -0.033 120.252 120.200 0.142 0.000 2.234 216 E HA 0.405 nan 4.350 nan 0.000 0.266 216 E C 0.769 177.070 176.600 -0.498 0.000 0.877 216 E CA -1.707 54.576 56.400 -0.195 0.000 0.758 216 E CB 2.568 31.942 29.700 -0.544 0.000 1.170 216 E HN -0.107 8.378 8.360 0.208 0.000 0.415 217 V N 6.157 125.514 119.914 -0.929 0.000 2.231 217 V HA -0.461 nan 4.120 nan 0.000 0.250 217 V C 1.443 177.165 176.094 -0.620 0.000 1.058 217 V CA 5.096 66.563 62.300 -1.389 0.000 1.022 217 V CB -0.428 30.995 31.823 -0.666 0.000 0.640 217 V HN 0.280 8.110 8.190 -0.600 0.000 0.445 218 G N -3.666 104.931 108.800 -0.339 0.000 2.442 218 G HA2 -0.344 nan 3.960 nan 0.000 0.219 218 G HA3 -0.344 nan 3.960 nan 0.000 0.219 218 G C 0.924 175.836 174.900 0.020 0.000 1.141 218 G CA 2.213 47.229 45.100 -0.140 0.000 0.763 218 G HN -0.061 8.272 8.290 -0.350 -0.252 0.554 219 H N 1.845 120.850 119.070 -0.108 0.000 2.357 219 H HA -0.247 nan 4.556 nan 0.000 0.301 219 H C 2.730 178.072 175.328 0.023 0.000 1.082 219 H CA 2.275 58.305 56.048 -0.030 0.000 1.342 219 H CB 0.214 29.978 29.762 0.003 0.000 1.389 219 H HN -0.652 7.534 8.280 -0.101 0.033 0.511 220 E N -2.121 118.200 120.200 0.202 0.000 2.150 220 E HA -0.260 nan 4.350 nan 0.000 0.193 220 E C 2.464 179.144 176.600 0.133 0.000 0.985 220 E CA 2.331 58.859 56.400 0.215 0.000 0.814 220 E CB -0.667 29.270 29.700 0.394 0.000 0.752 220 E HN -0.630 7.825 8.360 0.159 0.000 0.466 221 Q N -1.049 118.795 119.800 0.075 0.000 2.297 221 Q HA -0.171 nan 4.340 nan 0.000 0.204 221 Q C 3.010 179.021 176.000 0.018 0.000 0.962 221 Q CA 2.270 58.094 55.803 0.034 0.000 0.879 221 Q CB -0.134 28.596 28.738 -0.013 0.000 0.947 221 Q HN -0.581 7.616 8.270 0.038 0.095 0.462 222 M N -0.388 119.226 119.600 0.023 0.000 2.476 222 M HA -0.181 nan 4.480 nan 0.000 0.262 222 M C 0.434 176.744 176.300 0.016 0.000 1.079 222 M CA 2.496 57.800 55.300 0.006 0.000 1.104 222 M CB 0.129 32.727 32.600 -0.004 0.000 1.409 222 M HN -0.278 7.899 8.290 0.042 0.138 0.467 223 A N -3.860 118.980 122.820 0.034 0.000 2.345 223 A HA 0.217 nan 4.320 nan 0.000 0.225 223 A C 0.620 178.225 177.584 0.035 0.000 1.243 223 A CA -0.743 51.315 52.037 0.035 0.000 0.875 223 A CB 0.126 19.157 19.000 0.051 0.000 0.929 223 A HN -0.608 7.432 8.150 0.051 0.140 0.502 224 G N -0.415 108.403 108.800 0.030 0.000 2.153 224 G HA2 -0.292 nan 3.960 nan 0.000 0.252 224 G HA3 -0.292 nan 3.960 nan 0.000 0.252 224 G C -0.041 174.876 174.900 0.028 0.000 0.994 224 G CA 0.565 45.679 45.100 0.023 0.000 0.698 224 G HN -0.379 7.716 8.290 0.028 0.212 0.521 225 L N -1.203 120.050 121.223 0.050 0.000 2.439 225 L HA 0.045 nan 4.340 nan 0.000 0.259 225 L C -0.369 176.534 176.870 0.053 0.000 1.129 225 L CA -0.706 54.167 54.840 0.055 0.000 0.803 225 L CB 0.901 43.013 42.059 0.087 0.000 1.161 225 L HN -0.552 7.679 8.230 0.062 0.036 0.462 226 N N 0.147 118.849 118.700 0.004 0.000 2.406 226 N HA -0.043 nan 4.740 nan 0.000 0.251 226 N C 0.305 175.849 175.510 0.057 0.000 1.069 226 N CA -0.422 52.594 53.050 -0.056 0.000 0.947 226 N CB 0.401 38.665 38.487 -0.372 0.000 1.111 226 N HN -0.032 8.341 8.380 -0.011 0.000 0.497 227 F N 8.731 128.676 119.950 -0.008 0.000 2.113 227 F HA 0.031 nan 4.527 nan 0.000 0.297 227 F C -1.657 174.176 175.800 0.054 0.000 1.103 227 F CA 4.813 62.834 58.000 0.035 0.000 1.248 227 F CB -1.728 37.302 39.000 0.050 0.000 0.999 227 F HN 0.301 8.748 8.300 0.244 0.000 0.475 228 P HA -0.353 nan 4.420 nan 0.000 0.216 228 P C 1.771 179.074 177.300 0.005 0.000 1.153 228 P CA 3.384 66.487 63.100 0.004 0.000 0.858 228 P CB -0.546 31.234 31.700 0.133 0.000 0.789 229 H N -2.522 116.481 119.070 -0.111 0.000 2.389 229 H HA -0.292 nan 4.556 nan 0.000 0.299 229 H C 2.484 177.728 175.328 -0.139 0.000 1.081 229 H CA 2.310 58.284 56.048 -0.122 0.000 1.345 229 H CB 0.073 29.775 29.762 -0.099 0.000 1.393 229 H HN -0.141 8.471 8.280 0.064 -0.294 0.520 230 G N -0.037 108.739 108.800 -0.040 0.000 2.418 230 G HA2 -0.325 nan 3.960 nan 0.000 0.217 230 G HA3 -0.325 nan 3.960 nan 0.000 0.217 230 G C 1.193 175.987 174.900 -0.176 0.000 1.158 230 G CA 1.964 47.004 45.100 -0.100 0.000 0.771 230 G HN -0.203 8.062 8.290 -0.041 0.000 0.545 231 I N 1.971 122.340 120.570 -0.335 0.000 2.286 231 I HA -0.351 nan 4.170 nan 0.000 0.248 231 I C 1.793 177.826 176.117 -0.141 0.000 1.115 231 I CA 1.528 62.642 61.300 -0.309 0.000 1.392 231 I CB -1.283 36.453 38.000 -0.439 0.000 1.065 231 I HN -0.164 7.775 8.210 -0.452 0.000 0.418 232 A N -0.732 122.029 122.820 -0.100 0.000 1.933 232 A HA -0.364 nan 4.320 nan 0.000 0.218 232 A C 2.025 179.610 177.584 0.001 0.000 1.175 232 A CA 3.321 55.331 52.037 -0.046 0.000 0.628 232 A CB -0.947 18.004 19.000 -0.082 0.000 0.814 232 A HN -0.062 7.938 8.150 -0.112 0.082 0.444 233 Q N -0.772 119.011 119.800 -0.028 0.000 2.119 233 Q HA -0.311 nan 4.340 nan 0.000 0.201 233 Q C 2.144 178.221 176.000 0.129 0.000 0.972 233 Q CA 2.938 58.766 55.803 0.042 0.000 0.847 233 Q CB -0.077 28.651 28.738 -0.018 0.000 0.903 233 Q HN -0.260 7.895 8.270 -0.065 0.075 0.433 234 A N 0.009 122.855 122.820 0.042 0.000 1.930 234 A HA -0.213 nan 4.320 nan 0.000 0.217 234 A C 2.063 179.682 177.584 0.058 0.000 1.175 234 A CA 2.971 55.027 52.037 0.032 0.000 0.627 234 A CB -0.740 18.242 19.000 -0.030 0.000 0.815 234 A HN -0.260 7.800 8.150 -0.015 0.081 0.443 235 L N -2.688 118.573 121.223 0.062 0.000 2.093 235 L HA -0.328 nan 4.340 nan 0.000 0.208 235 L C 2.580 179.530 176.870 0.134 0.000 1.085 235 L CA 2.609 57.501 54.840 0.085 0.000 0.755 235 L CB -0.282 41.819 42.059 0.070 0.000 0.904 235 L HN -0.106 8.143 8.230 0.031 0.000 0.435 236 W N 1.386 122.672 121.300 -0.023 0.000 2.363 236 W HA -0.378 nan 4.660 nan 0.000 0.296 236 W C 0.866 177.379 176.519 -0.009 0.000 1.212 236 W CA 3.266 60.600 57.345 -0.019 0.000 1.260 236 W CB 0.009 29.448 29.460 -0.035 0.000 1.131 236 W HN 0.151 8.427 8.180 0.293 0.079 0.530 237 A N -3.978 118.880 122.820 0.062 0.000 2.208 237 A HA 0.092 nan 4.320 nan 0.000 0.209 237 A C 0.110 177.647 177.584 -0.078 0.000 1.161 237 A CA 0.213 52.201 52.037 -0.082 0.000 0.782 237 A CB 0.058 19.081 19.000 0.038 0.000 0.816 237 A HN -0.537 7.629 8.150 0.209 0.110 0.477 238 G N -1.977 106.810 108.800 -0.022 0.000 2.143 238 G HA2 -0.323 nan 3.960 nan 0.000 0.248 238 G HA3 -0.323 nan 3.960 nan 0.000 0.248 238 G C 0.142 175.103 174.900 0.102 0.000 0.991 238 G CA 0.436 45.559 45.100 0.039 0.000 0.689 238 G HN -0.538 7.570 8.290 0.001 0.182 0.522 239 K N -3.158 117.256 120.400 0.024 0.000 2.413 239 K HA 0.278 nan 4.320 nan 0.000 0.204 239 K C -1.249 175.274 176.600 -0.129 0.000 1.041 239 K CA -1.478 54.714 56.287 -0.158 0.000 1.082 239 K CB 0.993 33.364 32.500 -0.215 0.000 0.871 239 K HN -0.163 8.078 8.250 0.020 0.021 0.535 240 L N 1.902 123.179 121.223 0.089 0.000 2.462 240 L HA -0.023 nan 4.340 nan 0.000 0.283 240 L C -0.895 176.211 176.870 0.394 0.000 1.166 240 L CA 0.249 55.159 54.840 0.117 0.000 0.964 240 L CB -0.582 41.480 42.059 0.005 0.000 1.294 240 L HN -0.369 7.934 8.230 0.121 0.000 0.449 241 F N 3.661 123.706 119.950 0.158 0.000 2.512 241 F HA 0.075 nan 4.527 nan 0.000 0.296 241 F C 0.174 176.150 175.800 0.293 0.000 1.110 241 F CA 0.574 58.694 58.000 0.201 0.000 1.446 241 F CB 0.613 39.711 39.000 0.163 0.000 1.092 241 F HN -0.364 8.075 8.300 0.261 0.017 0.554 242 H N -2.531 116.735 119.070 0.326 0.000 3.003 242 H HA 0.286 nan 4.556 nan 0.000 0.327 242 H C -2.077 173.324 175.328 0.122 0.000 1.353 242 H CA -0.241 55.953 56.048 0.242 0.000 1.142 242 H CB 3.951 33.810 29.762 0.162 0.000 1.864 242 H HN -0.779 7.725 8.280 0.373 0.000 0.529 243 I N 1.379 121.902 120.570 -0.077 0.000 2.692 243 I HA 0.102 nan 4.170 nan 0.000 0.293 243 I C -2.759 173.367 176.117 0.015 0.000 1.200 243 I CA -1.297 60.003 61.300 -0.000 0.000 1.036 243 I CB 4.026 41.937 38.000 -0.149 0.000 1.258 243 I HN 0.117 8.020 8.210 -0.512 0.000 0.421 244 D N 7.856 128.323 120.400 0.110 0.000 2.280 244 D HA 0.639 nan 4.640 nan 0.000 0.236 244 D C -1.398 174.863 176.300 -0.064 0.000 1.082 244 D CA -0.943 53.102 54.000 0.074 0.000 0.834 244 D CB 1.242 42.112 40.800 0.117 0.000 1.100 244 D HN 0.221 8.677 8.370 0.143 0.000 0.486 245 L N 2.965 124.094 121.223 -0.157 0.000 2.317 245 L HA 0.452 nan 4.340 nan 0.000 0.281 245 L C -1.630 175.320 176.870 0.133 0.000 1.024 245 L CA -0.624 54.145 54.840 -0.118 0.000 0.810 245 L CB 1.197 42.942 42.059 -0.523 0.000 1.240 245 L HN 0.597 8.687 8.230 -0.233 0.000 0.427 246 N N 0.192 119.036 118.700 0.239 0.000 3.465 246 N HA 0.278 nan 4.740 nan 0.000 0.332 246 N C -1.713 173.872 175.510 0.124 0.000 1.492 246 N CA -0.766 52.415 53.050 0.218 0.000 0.867 246 N CB 1.970 40.518 38.487 0.102 0.000 1.899 246 N HN 0.051 8.561 8.380 0.216 0.000 0.502 247 G N -3.427 105.380 108.800 0.013 0.000 2.619 247 G HA2 0.269 nan 3.960 nan 0.000 0.296 247 G HA3 0.269 nan 3.960 nan 0.000 0.296 247 G C -2.939 171.910 174.900 -0.085 0.000 1.334 247 G CA -0.697 44.364 45.100 -0.065 0.000 0.934 247 G HN -0.004 8.226 8.290 0.030 0.077 0.476 248 Q N -0.434 119.304 119.800 -0.103 0.000 2.295 248 Q HA 0.350 nan 4.340 nan 0.000 0.268 248 Q C -1.801 174.137 176.000 -0.103 0.000 1.010 248 Q CA -1.102 54.630 55.803 -0.118 0.000 0.856 248 Q CB 3.855 32.525 28.738 -0.113 0.000 1.349 248 Q HN 0.063 8.271 8.270 -0.102 0.000 0.412 249 S N 6.058 121.691 115.700 -0.113 0.000 2.738 249 S HA 0.210 nan 4.470 nan 0.000 0.227 249 S C -0.426 174.132 174.600 -0.071 0.000 1.311 249 S CA -0.988 57.163 58.200 -0.082 0.000 1.249 249 S CB -0.734 62.424 63.200 -0.070 0.000 1.030 249 S HN 0.480 9.044 8.310 -0.147 -0.343 0.512 250 G N 0.385 109.145 108.800 -0.067 0.000 2.362 250 G HA2 -0.178 nan 3.960 nan 0.000 0.517 250 G HA3 -0.178 nan 3.960 nan 0.000 0.517 250 G C -1.949 172.924 174.900 -0.045 0.000 1.256 250 G CA -0.735 44.338 45.100 -0.044 0.000 1.027 250 G HN -0.930 7.248 8.290 -0.073 0.069 0.491 251 I N 2.496 123.054 120.570 -0.021 0.000 2.301 251 I HA 0.108 nan 4.170 nan 0.000 0.292 251 I C -0.529 175.588 176.117 -0.001 0.000 1.046 251 I CA 0.454 61.747 61.300 -0.011 0.000 1.282 251 I CB -0.796 37.206 38.000 0.004 0.000 1.409 251 I HN 0.163 8.365 8.210 -0.013 0.000 0.484 252 K N 5.910 126.303 120.400 -0.011 0.000 2.889 252 K HA 0.078 nan 4.320 nan 0.000 0.290 252 K C -1.993 174.619 176.600 0.021 0.000 1.035 252 K CA -1.543 54.767 56.287 0.039 0.000 0.776 252 K CB 1.169 33.694 32.500 0.042 0.000 1.457 252 K HN -0.214 8.016 8.250 -0.033 0.000 0.363 253 Y N -4.096 116.218 120.300 0.024 0.000 2.607 253 Y HA -0.208 nan 4.550 nan 0.000 0.348 253 Y C -0.805 175.101 175.900 0.011 0.000 1.261 253 Y CA -0.958 57.156 58.100 0.024 0.000 1.480 253 Y CB -0.167 38.322 38.460 0.048 0.000 1.358 253 Y HN -0.114 8.469 8.280 0.504 0.000 0.630 254 D N 1.082 121.473 120.400 -0.015 0.000 2.346 254 D HA -0.091 nan 4.640 nan 0.000 0.260 254 D C -0.175 176.022 176.300 -0.172 0.000 1.252 254 D CA 0.296 54.236 54.000 -0.100 0.000 0.895 254 D CB 0.385 41.180 40.800 -0.008 0.000 1.097 254 D HN -0.258 8.560 8.370 0.131 -0.369 0.489 255 Q N 5.693 125.298 119.800 -0.325 0.000 2.096 255 Q HA -0.137 nan 4.340 nan 0.000 0.197 255 Q C 0.459 176.371 176.000 -0.146 0.000 0.964 255 Q CA 1.257 56.885 55.803 -0.290 0.000 0.838 255 Q CB 0.861 29.401 28.738 -0.330 0.000 0.906 255 Q HN 0.356 8.797 8.270 -0.314 -0.360 0.444 256 D N -3.145 117.183 120.400 -0.119 0.000 2.689 256 D HA -0.341 nan 4.640 nan 0.000 0.237 256 D C -0.983 175.327 176.300 0.016 0.000 1.148 256 D CA 1.062 55.022 54.000 -0.067 0.000 0.656 256 D CB -1.893 38.825 40.800 -0.136 0.000 1.050 256 D HN -0.090 8.206 8.370 -0.123 0.000 0.426 257 L N -2.449 118.781 121.223 0.011 0.000 2.474 257 L HA -0.048 nan 4.340 nan 0.000 0.259 257 L C 0.059 177.008 176.870 0.131 0.000 1.232 257 L CA 0.370 55.247 54.840 0.062 0.000 0.821 257 L CB 0.215 42.269 42.059 -0.009 0.000 1.108 257 L HN -0.189 8.017 8.230 -0.041 0.000 0.495 258 R N -1.876 118.687 120.500 0.106 0.000 2.738 258 R HA -0.078 nan 4.340 nan 0.000 0.268 258 R C -0.281 175.968 176.300 -0.084 0.000 1.062 258 R CA -0.411 55.633 56.100 -0.093 0.000 1.158 258 R CB 0.591 30.744 30.300 -0.245 0.000 1.046 258 R HN 0.161 8.489 8.270 0.097 0.000 0.493 259 F N 3.041 122.853 119.950 -0.230 0.000 2.607 259 F HA -0.437 nan 4.527 nan 0.000 0.374 259 F C -0.115 175.619 175.800 -0.110 0.000 1.104 259 F CA 2.003 59.951 58.000 -0.088 0.000 1.296 259 F CB 0.137 39.187 39.000 0.082 0.000 1.085 259 F HN -0.496 7.710 8.300 -0.158 0.000 0.584 260 G N 5.807 113.988 108.800 -1.033 0.000 2.345 260 G HA2 -0.334 nan 3.960 nan 0.000 0.218 260 G HA3 -0.334 nan 3.960 nan 0.000 0.218 260 G C -1.214 173.454 174.900 -0.388 0.000 1.058 260 G CA -0.510 44.165 45.100 -0.708 0.000 0.632 260 G HN 0.414 7.962 8.290 -1.236 0.000 0.508 261 A N 2.310 124.965 122.820 -0.275 0.000 2.296 261 A HA 0.165 nan 4.320 nan 0.000 0.264 261 A C -0.251 177.237 177.584 -0.160 0.000 1.097 261 A CA 0.033 51.966 52.037 -0.173 0.000 0.811 261 A CB 0.813 19.746 19.000 -0.113 0.000 1.072 261 A HN -0.531 7.377 8.150 -0.268 0.081 0.495 262 G N 1.001 109.731 108.800 -0.117 0.000 2.554 262 G HA2 -0.288 nan 3.960 nan 0.000 0.253 262 G HA3 -0.288 nan 3.960 nan 0.000 0.253 262 G C -0.673 174.167 174.900 -0.099 0.000 1.172 262 G CA 0.341 45.380 45.100 -0.102 0.000 0.950 262 G HN -0.040 8.189 8.290 -0.101 0.000 0.557 263 D N 3.783 124.129 120.400 -0.091 0.000 2.453 263 D HA 0.231 nan 4.640 nan 0.000 0.223 263 D C 0.689 176.935 176.300 -0.089 0.000 1.183 263 D CA -1.574 52.386 54.000 -0.066 0.000 0.933 263 D CB -0.684 40.099 40.800 -0.028 0.000 1.038 263 D HN -0.109 8.207 8.370 -0.091 0.000 0.513 264 L N 5.817 126.971 121.223 -0.115 0.000 2.017 264 L HA -0.299 nan 4.340 nan 0.000 0.208 264 L C 1.115 177.913 176.870 -0.120 0.000 1.073 264 L CA 2.798 57.545 54.840 -0.154 0.000 0.745 264 L CB 0.055 42.019 42.059 -0.159 0.000 0.894 264 L HN -0.390 7.777 8.230 -0.105 0.000 0.432 265 R N -2.222 118.226 120.500 -0.087 0.000 2.096 265 R HA -0.368 nan 4.340 nan 0.000 0.235 265 R C 2.062 178.419 176.300 0.094 0.000 1.127 265 R CA 2.942 59.003 56.100 -0.065 0.000 0.968 265 R CB -0.853 29.448 30.300 0.003 0.000 0.861 265 R HN 0.266 8.488 8.270 -0.080 0.000 0.440 266 A N -1.427 121.478 122.820 0.141 0.000 1.969 266 A HA -0.157 nan 4.320 nan 0.000 0.218 266 A C 1.867 179.578 177.584 0.211 0.000 1.169 266 A CA 2.653 54.829 52.037 0.232 0.000 0.635 266 A CB -0.895 18.205 19.000 0.166 0.000 0.810 266 A HN -0.392 8.066 8.150 0.074 -0.263 0.445 267 A N -0.985 121.884 122.820 0.081 0.000 1.902 267 A HA -0.261 nan 4.320 nan 0.000 0.217 267 A C 1.507 179.149 177.584 0.098 0.000 1.181 267 A CA 2.847 54.924 52.037 0.066 0.000 0.623 267 A CB -0.792 18.015 19.000 -0.321 0.000 0.818 267 A HN -0.379 7.686 8.150 0.003 0.086 0.443 268 F N -0.425 119.413 119.950 -0.187 0.000 2.102 268 F HA -0.395 nan 4.527 nan 0.000 0.298 268 F C 0.811 176.464 175.800 -0.246 0.000 1.105 268 F CA 3.730 61.541 58.000 -0.316 0.000 1.239 268 F CB 0.159 38.819 39.000 -0.566 0.000 0.991 268 F HN -0.542 7.789 8.300 0.051 0.000 0.474 269 W N -3.077 118.260 121.300 0.061 0.000 2.425 269 W HA -0.366 nan 4.660 nan 0.000 0.277 269 W C 2.101 178.590 176.519 -0.050 0.000 1.231 269 W CA 2.331 59.645 57.345 -0.051 0.000 1.248 269 W CB 0.083 29.575 29.460 0.052 0.000 1.117 269 W HN -0.113 8.133 8.180 0.109 0.000 0.568 270 L N -0.256 121.103 121.223 0.226 0.000 2.044 270 L HA -0.282 nan 4.340 nan 0.000 0.205 270 L C 1.479 178.393 176.870 0.075 0.000 1.075 270 L CA 3.524 58.475 54.840 0.186 0.000 0.747 270 L CB -0.458 41.792 42.059 0.318 0.000 0.903 270 L HN -0.193 8.061 8.230 0.240 0.120 0.435 271 V N -0.186 119.716 119.914 -0.020 0.000 2.358 271 V HA -0.528 nan 4.120 nan 0.000 0.246 271 V C 1.746 177.755 176.094 -0.142 0.000 1.047 271 V CA 4.766 66.970 62.300 -0.159 0.000 1.035 271 V CB -1.078 30.522 31.823 -0.372 0.000 0.658 271 V HN -0.059 8.133 8.190 0.004 0.000 0.452 272 D N -0.816 119.438 120.400 -0.244 0.000 2.133 272 D HA -0.337 nan 4.640 nan 0.000 0.195 272 D C 1.862 178.160 176.300 -0.003 0.000 0.997 272 D CA 3.628 57.526 54.000 -0.170 0.000 0.840 272 D CB 0.121 40.769 40.800 -0.253 0.000 0.947 272 D HN -0.090 8.049 8.370 -0.385 0.000 0.452 273 L N -0.849 120.398 121.223 0.041 0.000 2.027 273 L HA -0.267 nan 4.340 nan 0.000 0.206 273 L C 1.830 178.732 176.870 0.052 0.000 1.074 273 L CA 3.177 58.050 54.840 0.054 0.000 0.745 273 L CB -0.116 41.972 42.059 0.048 0.000 0.898 273 L HN -0.574 7.598 8.230 0.046 0.086 0.433 274 L N -1.936 119.322 121.223 0.058 0.000 2.046 274 L HA -0.506 nan 4.340 nan 0.000 0.208 274 L C 2.354 179.311 176.870 0.144 0.000 1.077 274 L CA 3.493 58.398 54.840 0.108 0.000 0.747 274 L CB -0.450 41.700 42.059 0.152 0.000 0.896 274 L HN 0.092 8.351 8.230 0.047 0.000 0.432 275 E N -1.245 119.022 120.200 0.111 0.000 2.072 275 E HA -0.241 nan 4.350 nan 0.000 0.191 275 E C 3.235 179.876 176.600 0.069 0.000 0.985 275 E CA 2.549 59.007 56.400 0.095 0.000 0.801 275 E CB -0.497 29.246 29.700 0.071 0.000 0.750 275 E HN 0.086 8.494 8.360 0.080 0.000 0.452 276 S N 0.354 116.088 115.700 0.057 0.000 2.453 276 S HA -0.140 nan 4.470 nan 0.000 0.231 276 S C 1.338 175.973 174.600 0.057 0.000 1.005 276 S CA 2.595 60.826 58.200 0.052 0.000 0.949 276 S CB -0.084 63.148 63.200 0.053 0.000 0.774 276 S HN 0.006 8.346 8.310 0.051 0.000 0.510 277 A N -0.818 122.045 122.820 0.071 0.000 2.251 277 A HA 0.178 nan 4.320 nan 0.000 0.209 277 A C 0.229 177.865 177.584 0.088 0.000 1.187 277 A CA -0.272 51.811 52.037 0.078 0.000 0.823 277 A CB -0.275 18.776 19.000 0.085 0.000 0.846 277 A HN -0.067 8.100 8.150 0.077 0.030 0.486 278 G N -1.599 107.252 108.800 0.085 0.000 2.295 278 G HA2 -0.368 nan 3.960 nan 0.000 0.287 278 G HA3 -0.368 nan 3.960 nan 0.000 0.287 278 G C -0.395 174.557 174.900 0.086 0.000 1.055 278 G CA 0.093 45.233 45.100 0.065 0.000 0.922 278 G HN -0.566 7.593 8.290 0.084 0.181 0.503 279 Y N -0.750 119.556 120.300 0.009 0.000 2.712 279 Y HA -0.209 nan 4.550 nan 0.000 0.333 279 Y C -0.801 175.084 175.900 -0.025 0.000 1.225 279 Y CA 0.134 58.235 58.100 0.002 0.000 1.499 279 Y CB 0.899 39.365 38.460 0.009 0.000 1.288 279 Y HN -0.659 7.766 8.280 0.241 0.000 0.575 280 E N 7.214 127.059 120.200 -0.592 0.000 2.562 280 E HA 0.039 nan 4.350 nan 0.000 0.214 280 E C -0.525 175.608 176.600 -0.778 0.000 0.979 280 E CA -0.517 55.554 56.400 -0.549 0.000 1.002 280 E CB 0.998 30.530 29.700 -0.280 0.000 1.048 280 E HN 0.534 8.573 8.360 -0.534 0.000 0.488 281 G N 0.296 108.267 108.800 -1.383 0.000 2.588 281 G HA2 0.260 nan 3.960 nan 0.000 0.278 281 G HA3 0.260 nan 3.960 nan 0.000 0.278 281 G C -2.818 171.750 174.900 -0.552 0.000 1.307 281 G CA -1.371 43.294 45.100 -0.726 0.000 1.016 281 G HN -0.231 6.506 8.290 -2.588 0.000 0.503 282 P HA -0.104 nan 4.420 nan 0.000 0.266 282 P C -1.256 175.932 177.300 -0.187 0.000 1.193 282 P CA 0.422 63.405 63.100 -0.194 0.000 0.770 282 P CB 0.291 31.937 31.700 -0.091 0.000 0.836 283 R N 2.016 122.361 120.500 -0.259 0.000 2.369 283 R HA 0.418 nan 4.340 nan 0.000 0.310 283 R C -0.949 175.006 176.300 -0.576 0.000 1.141 283 R CA -1.538 54.326 56.100 -0.393 0.000 1.116 283 R CB -0.277 29.728 30.300 -0.491 0.000 1.135 283 R HN 0.221 8.329 8.270 -0.269 0.000 0.529 284 H N 4.345 123.050 119.070 -0.608 0.000 2.527 284 H HA 0.396 nan 4.556 nan 0.000 0.321 284 H C -1.791 173.127 175.328 -0.684 0.000 1.087 284 H CA -1.316 54.433 56.048 -0.497 0.000 1.337 284 H CB 2.637 32.320 29.762 -0.132 0.000 1.440 284 H HN -0.458 7.611 8.280 -0.352 0.000 0.490 285 F N 5.886 125.350 119.950 -0.809 0.000 2.385 285 F HA 0.204 nan 4.527 nan 0.000 0.360 285 F C -1.683 173.838 175.800 -0.464 0.000 1.122 285 F CA -1.323 56.311 58.000 -0.610 0.000 1.090 285 F CB 0.815 39.324 39.000 -0.819 0.000 1.150 285 F HN 0.486 8.184 8.300 -1.002 0.000 0.472 286 D N 4.975 125.360 120.400 -0.025 0.000 2.477 286 D HA 0.206 nan 4.640 nan 0.000 0.239 286 D C -1.865 174.553 176.300 0.196 0.000 1.102 286 D CA -2.053 52.007 54.000 0.101 0.000 0.901 286 D CB 0.683 41.618 40.800 0.224 0.000 1.026 286 D HN -0.277 8.100 8.370 0.013 0.000 0.515 287 F N -0.637 119.298 119.950 -0.026 0.000 2.675 287 F HA 0.546 nan 4.527 nan 0.000 0.324 287 F C -2.641 173.114 175.800 -0.075 0.000 1.106 287 F CA -2.177 55.799 58.000 -0.040 0.000 0.970 287 F CB 2.626 41.628 39.000 0.002 0.000 1.385 287 F HN -0.823 7.665 8.300 0.313 0.000 0.489 288 K N 1.059 121.113 120.400 -0.576 0.000 2.545 288 K HA 0.386 nan 4.320 nan 0.000 0.252 288 K C -2.733 173.623 176.600 -0.407 0.000 0.948 288 K CA -2.806 53.066 56.287 -0.692 0.000 0.827 288 K CB 2.356 34.307 32.500 -0.914 0.000 1.128 288 K HN 0.357 8.497 8.250 -0.183 0.000 0.429 289 P HA 0.071 nan 4.420 nan 0.000 0.262 289 P C -2.067 175.364 177.300 0.217 0.000 1.199 289 P CA -1.029 62.099 63.100 0.048 0.000 0.763 289 P CB -0.545 31.152 31.700 -0.004 0.000 0.790 290 P HA -0.055 nan 4.420 nan 0.000 0.264 290 P C 0.472 177.930 177.300 0.263 0.000 1.179 290 P CA 0.232 63.486 63.100 0.256 0.000 0.763 290 P CB 0.251 32.043 31.700 0.154 0.000 0.806 291 R N 2.245 122.922 120.500 0.295 0.000 2.328 291 R HA -0.206 nan 4.340 nan 0.000 0.207 291 R C 1.352 177.663 176.300 0.018 0.000 1.056 291 R CA 2.741 58.871 56.100 0.050 0.000 1.016 291 R CB -1.069 29.195 30.300 -0.060 0.000 0.872 291 R HN 0.529 9.055 8.270 0.426 0.000 0.471 292 T N -5.754 108.833 114.554 0.056 0.000 2.962 292 T HA -0.185 nan 4.350 nan 0.000 0.270 292 T C 0.456 175.164 174.700 0.014 0.000 1.088 292 T CA 1.076 63.194 62.100 0.030 0.000 1.127 292 T CB -0.768 68.125 68.868 0.041 0.000 0.883 292 T HN -0.050 8.193 8.240 0.096 0.055 0.493 293 E N 2.460 122.670 120.200 0.017 0.000 2.301 293 E HA 0.225 nan 4.350 nan 0.000 0.275 293 E C -0.190 176.392 176.600 -0.031 0.000 1.030 293 E CA -1.428 54.972 56.400 0.000 0.000 0.852 293 E CB 0.807 30.513 29.700 0.009 0.000 1.060 293 E HN -0.434 7.785 8.360 0.038 0.163 0.401 294 D N 2.393 122.775 120.400 -0.030 0.000 2.440 294 D HA -0.060 nan 4.640 nan 0.000 0.269 294 D C 1.253 177.509 176.300 -0.073 0.000 1.249 294 D CA -0.410 53.564 54.000 -0.042 0.000 1.055 294 D CB 0.509 41.298 40.800 -0.018 0.000 1.104 294 D HN 0.127 8.488 8.370 -0.015 0.000 0.561 295 I N -1.439 119.086 120.570 -0.075 0.000 2.493 295 I HA -0.311 nan 4.170 nan 0.000 0.254 295 I C 0.409 176.450 176.117 -0.127 0.000 1.160 295 I CA 2.181 63.390 61.300 -0.151 0.000 1.445 295 I CB 0.264 38.235 38.000 -0.049 0.000 1.086 295 I HN 0.058 8.243 8.210 -0.042 0.000 0.433 296 D N 0.012 120.426 120.400 0.024 0.000 2.178 296 D HA -0.232 nan 4.640 nan 0.000 0.202 296 D C 2.611 178.945 176.300 0.058 0.000 0.974 296 D CA 4.385 58.450 54.000 0.108 0.000 0.841 296 D CB -0.670 40.186 40.800 0.093 0.000 0.953 296 D HN -0.460 8.049 8.370 0.025 -0.124 0.478 297 G N -0.519 108.282 108.800 0.001 0.000 2.422 297 G HA2 -0.272 nan 3.960 nan 0.000 0.218 297 G HA3 -0.272 nan 3.960 nan 0.000 0.218 297 G C 1.102 175.984 174.900 -0.030 0.000 1.140 297 G CA 1.932 47.033 45.100 0.002 0.000 0.775 297 G HN -0.239 8.304 8.290 -0.010 -0.259 0.545 298 V N 2.224 122.045 119.914 -0.155 0.000 2.343 298 V HA -0.348 nan 4.120 nan 0.000 0.247 298 V C 1.729 177.678 176.094 -0.243 0.000 1.051 298 V CA 3.792 65.928 62.300 -0.273 0.000 1.036 298 V CB -0.715 30.768 31.823 -0.568 0.000 0.654 298 V HN -0.436 7.538 8.190 -0.184 0.106 0.451 299 W N -2.015 119.300 121.300 0.024 0.000 2.476 299 W HA -0.322 nan 4.660 nan 0.000 0.281 299 W C 1.691 178.200 176.519 -0.017 0.000 1.230 299 W CA 2.340 59.676 57.345 -0.015 0.000 1.287 299 W CB -0.364 29.080 29.460 -0.027 0.000 1.108 299 W HN -0.368 7.644 8.180 -0.279 0.000 0.567 300 A N -0.891 122.026 122.820 0.162 0.000 1.902 300 A HA -0.419 nan 4.320 nan 0.000 0.217 300 A C 2.122 179.733 177.584 0.045 0.000 1.181 300 A CA 3.098 55.188 52.037 0.089 0.000 0.623 300 A CB -1.050 17.987 19.000 0.062 0.000 0.818 300 A HN 0.065 8.299 8.150 0.140 0.000 0.443 301 S N -1.026 114.711 115.700 0.062 0.000 2.356 301 S HA -0.326 nan 4.470 nan 0.000 0.223 301 S C 2.025 176.582 174.600 -0.073 0.000 1.032 301 S CA 2.964 61.198 58.200 0.057 0.000 1.005 301 S CB -0.392 62.944 63.200 0.227 0.000 0.867 301 S HN -0.246 8.109 8.310 0.075 0.000 0.449 302 A N -0.031 122.823 122.820 0.056 0.000 1.933 302 A HA -0.234 nan 4.320 nan 0.000 0.218 302 A C 1.740 179.246 177.584 -0.130 0.000 1.175 302 A CA 2.848 54.845 52.037 -0.066 0.000 0.628 302 A CB -0.741 18.267 19.000 0.013 0.000 0.814 302 A HN -0.316 7.935 8.150 0.167 0.000 0.444 303 A N -2.685 120.102 122.820 -0.055 0.000 1.930 303 A HA -0.217 nan 4.320 nan 0.000 0.217 303 A C 2.102 179.608 177.584 -0.129 0.000 1.175 303 A CA 2.762 54.765 52.037 -0.057 0.000 0.627 303 A CB -0.560 18.442 19.000 0.003 0.000 0.815 303 A HN 0.040 8.198 8.150 0.013 0.000 0.443 304 G N -2.310 106.403 108.800 -0.145 0.000 2.450 304 G HA2 -0.423 nan 3.960 nan 0.000 0.220 304 G HA3 -0.423 nan 3.960 nan 0.000 0.220 304 G C 0.724 175.452 174.900 -0.285 0.000 1.130 304 G CA 2.160 47.156 45.100 -0.174 0.000 0.760 304 G HN -0.009 8.215 8.290 -0.110 0.000 0.557 305 C N 2.038 121.045 119.300 -0.489 0.000 2.413 305 C HA -0.341 nan 4.460 nan 0.000 0.276 305 C C 2.288 176.794 174.990 -0.805 0.000 1.236 305 C CA 4.458 62.978 59.018 -0.831 0.000 1.735 305 C CB -1.236 25.506 27.740 -1.664 0.000 2.031 305 C HN -0.365 7.476 8.230 -0.476 0.103 0.474 306 M N -1.229 117.910 119.600 -0.770 0.000 2.132 306 M HA -0.381 nan 4.480 nan 0.000 0.263 306 M C 2.022 178.184 176.300 -0.229 0.000 1.065 306 M CA 3.933 58.784 55.300 -0.747 0.000 1.122 306 M CB -0.402 31.869 32.600 -0.549 0.000 1.365 306 M HN -0.722 7.202 8.290 -0.610 0.000 0.411 307 R N -0.400 120.026 120.500 -0.124 0.000 2.083 307 R HA -0.456 nan 4.340 nan 0.000 0.237 307 R C 1.903 178.172 176.300 -0.052 0.000 1.137 307 R CA 4.100 60.182 56.100 -0.030 0.000 0.951 307 R CB -0.203 30.066 30.300 -0.050 0.000 0.851 307 R HN 0.002 8.168 8.270 -0.175 0.000 0.434 308 N N -1.015 117.649 118.700 -0.061 0.000 2.120 308 N HA -0.367 nan 4.740 nan 0.000 0.188 308 N C 2.126 177.716 175.510 0.133 0.000 1.024 308 N CA 3.138 56.161 53.050 -0.045 0.000 0.852 308 N CB -0.061 38.352 38.487 -0.123 0.000 1.003 308 N HN -0.231 8.088 8.380 -0.102 0.000 0.424 309 Y N 1.557 122.012 120.300 0.258 0.000 2.128 309 Y HA -0.417 nan 4.550 nan 0.000 0.284 309 Y C 1.452 177.515 175.900 0.272 0.000 1.154 309 Y CA 3.870 62.205 58.100 0.391 0.000 1.149 309 Y CB 0.156 38.825 38.460 0.349 0.000 0.976 309 Y HN -0.557 7.953 8.280 0.382 0.000 0.505 310 L N -1.915 119.593 121.223 0.476 0.000 2.093 310 L HA -0.449 nan 4.340 nan 0.000 0.208 310 L C 2.223 179.214 176.870 0.203 0.000 1.085 310 L CA 3.286 58.370 54.840 0.407 0.000 0.755 310 L CB -0.313 42.017 42.059 0.452 0.000 0.904 310 L HN -0.222 8.255 8.230 0.412 0.000 0.435 311 I N -0.697 119.814 120.570 -0.098 0.000 2.179 311 I HA -0.564 nan 4.170 nan 0.000 0.242 311 I C 1.882 177.985 176.117 -0.022 0.000 1.088 311 I CA 4.448 65.582 61.300 -0.277 0.000 1.357 311 I CB -0.227 37.487 38.000 -0.477 0.000 1.051 311 I HN -0.036 8.104 8.210 -0.117 0.000 0.409 312 L N -1.516 119.699 121.223 -0.014 0.000 2.093 312 L HA -0.465 nan 4.340 nan 0.000 0.208 312 L C 1.879 178.743 176.870 -0.011 0.000 1.085 312 L CA 3.280 58.134 54.840 0.024 0.000 0.755 312 L CB -0.744 41.304 42.059 -0.019 0.000 0.904 312 L HN -0.176 8.039 8.230 -0.026 0.000 0.435 313 K N -0.400 119.983 120.400 -0.027 0.000 2.063 313 K HA -0.464 nan 4.320 nan 0.000 0.208 313 K C 1.909 178.561 176.600 0.086 0.000 1.048 313 K CA 3.770 60.068 56.287 0.017 0.000 0.928 313 K CB -0.347 32.242 32.500 0.148 0.000 0.713 313 K HN 0.127 8.370 8.250 -0.012 0.000 0.442 314 E N -0.833 119.459 120.200 0.154 0.000 2.051 314 E HA -0.332 nan 4.350 nan 0.000 0.192 314 E C 2.481 179.183 176.600 0.170 0.000 0.991 314 E CA 3.224 59.732 56.400 0.180 0.000 0.799 314 E CB -0.174 29.692 29.700 0.275 0.000 0.748 314 E HN -0.337 8.131 8.360 0.180 0.000 0.449 315 R N -1.714 118.898 120.500 0.186 0.000 2.092 315 R HA -0.220 nan 4.340 nan 0.000 0.231 315 R C 2.498 178.988 176.300 0.317 0.000 1.119 315 R CA 1.762 58.017 56.100 0.260 0.000 0.970 315 R CB -0.769 29.686 30.300 0.258 0.000 0.864 315 R HN 0.090 8.457 8.270 0.162 0.000 0.440 316 A N -1.268 121.635 122.820 0.138 0.000 1.929 316 A HA -0.102 nan 4.320 nan 0.000 0.216 316 A C 1.894 179.508 177.584 0.050 0.000 1.176 316 A CA 2.774 54.747 52.037 -0.106 0.000 0.628 316 A CB -0.881 17.837 19.000 -0.471 0.000 0.816 316 A HN 0.337 8.527 8.150 0.068 0.000 0.444 317 A N -1.790 121.062 122.820 0.053 0.000 1.898 317 A HA -0.289 nan 4.320 nan 0.000 0.216 317 A C 1.855 179.470 177.584 0.051 0.000 1.181 317 A CA 2.804 54.873 52.037 0.053 0.000 0.620 317 A CB -0.653 18.383 19.000 0.061 0.000 0.819 317 A HN -0.121 8.061 8.150 0.053 0.000 0.442 318 A N -1.441 121.429 122.820 0.084 0.000 1.902 318 A HA -0.269 nan 4.320 nan 0.000 0.217 318 A C 1.672 179.166 177.584 -0.150 0.000 1.181 318 A CA 2.803 54.881 52.037 0.069 0.000 0.623 318 A CB -0.674 18.448 19.000 0.204 0.000 0.818 318 A HN -0.193 8.028 8.150 0.118 0.000 0.443 319 F N -0.871 118.834 119.950 -0.409 0.000 2.102 319 F HA -0.344 nan 4.527 nan 0.000 0.298 319 F C 2.267 177.928 175.800 -0.233 0.000 1.105 319 F CA 3.117 60.746 58.000 -0.617 0.000 1.239 319 F CB 0.296 39.195 39.000 -0.168 0.000 0.991 319 F HN -0.463 7.896 8.300 0.098 0.000 0.474 320 R N -1.575 118.811 120.500 -0.190 0.000 2.148 320 R HA -0.228 nan 4.340 nan 0.000 0.223 320 R C 1.353 177.546 176.300 -0.179 0.000 1.088 320 R CA 1.947 57.903 56.100 -0.239 0.000 0.985 320 R CB -0.834 29.441 30.300 -0.041 0.000 0.880 320 R HN -0.193 8.104 8.270 0.045 0.000 0.451 321 A N -2.400 120.350 122.820 -0.117 0.000 2.123 321 A HA -0.006 nan 4.320 nan 0.000 0.214 321 A C -0.364 177.185 177.584 -0.058 0.000 1.152 321 A CA -0.056 51.945 52.037 -0.061 0.000 0.728 321 A CB 0.305 19.297 19.000 -0.013 0.000 0.814 321 A HN -0.438 7.524 8.150 -0.103 0.127 0.464 322 D N -0.108 120.237 120.400 -0.092 0.000 2.383 322 D HA 0.192 nan 4.640 nan 0.000 0.252 322 D C -1.432 174.848 176.300 -0.034 0.000 1.166 322 D CA -2.350 51.641 54.000 -0.016 0.000 0.879 322 D CB 0.855 41.692 40.800 0.062 0.000 1.164 322 D HN -0.749 7.366 8.370 -0.182 0.146 0.462 323 P HA -0.194 nan 4.420 nan 0.000 0.218 323 P C 1.035 178.336 177.300 0.001 0.000 1.149 323 P CA 1.915 65.012 63.100 -0.005 0.000 0.817 323 P CB 0.452 32.156 31.700 0.008 0.000 0.785 324 E N -1.741 118.474 120.200 0.024 0.000 2.150 324 E HA -0.275 nan 4.350 nan 0.000 0.193 324 E C 2.263 178.878 176.600 0.026 0.000 0.985 324 E CA 3.150 59.572 56.400 0.038 0.000 0.814 324 E CB 0.011 29.751 29.700 0.066 0.000 0.752 324 E HN -0.134 8.480 8.360 0.039 -0.231 0.466 325 V N 1.202 121.107 119.914 -0.016 0.000 2.307 325 V HA -0.341 nan 4.120 nan 0.000 0.245 325 V C 2.404 178.431 176.094 -0.112 0.000 1.045 325 V CA 3.929 66.164 62.300 -0.108 0.000 1.024 325 V CB -0.592 30.996 31.823 -0.391 0.000 0.651 325 V HN -0.646 7.565 8.190 -0.013 -0.029 0.449 326 Q N -2.461 117.276 119.800 -0.105 0.000 2.224 326 Q HA -0.310 nan 4.340 nan 0.000 0.203 326 Q C 2.476 178.462 176.000 -0.023 0.000 0.970 326 Q CA 2.718 58.478 55.803 -0.071 0.000 0.865 326 Q CB -0.766 27.936 28.738 -0.060 0.000 0.922 326 Q HN -0.105 8.104 8.270 -0.102 0.000 0.445 327 E N 0.434 120.629 120.200 -0.008 0.000 2.046 327 E HA -0.281 nan 4.350 nan 0.000 0.190 327 E C 1.858 178.475 176.600 0.027 0.000 0.982 327 E CA 2.807 59.214 56.400 0.012 0.000 0.800 327 E CB -0.068 29.641 29.700 0.016 0.000 0.756 327 E HN -0.186 8.153 8.360 -0.013 0.013 0.449 328 A N 0.065 122.908 122.820 0.039 0.000 1.948 328 A HA -0.270 nan 4.320 nan 0.000 0.220 328 A C 2.401 180.036 177.584 0.085 0.000 1.177 328 A CA 3.015 55.095 52.037 0.072 0.000 0.636 328 A CB -0.806 18.256 19.000 0.103 0.000 0.815 328 A HN -0.064 8.045 8.150 0.030 0.059 0.449 329 L N -3.196 118.063 121.223 0.060 0.000 2.093 329 L HA -0.444 nan 4.340 nan 0.000 0.208 329 L C 2.343 179.252 176.870 0.066 0.000 1.085 329 L CA 2.980 57.863 54.840 0.072 0.000 0.755 329 L CB -0.589 41.489 42.059 0.032 0.000 0.904 329 L HN 0.095 8.325 8.230 0.026 0.016 0.435 330 R N -1.663 118.862 120.500 0.042 0.000 2.092 330 R HA -0.294 nan 4.340 nan 0.000 0.231 330 R C 2.840 179.163 176.300 0.038 0.000 1.119 330 R CA 3.233 59.355 56.100 0.036 0.000 0.970 330 R CB -0.314 30.000 30.300 0.023 0.000 0.864 330 R HN -0.627 7.583 8.270 0.031 0.079 0.440 331 A N 0.049 122.894 122.820 0.041 0.000 1.972 331 A HA -0.191 nan 4.320 nan 0.000 0.219 331 A C 1.250 178.852 177.584 0.030 0.000 1.169 331 A CA 2.818 54.874 52.037 0.032 0.000 0.635 331 A CB -0.828 18.194 19.000 0.036 0.000 0.810 331 A HN 0.112 8.288 8.150 0.044 0.000 0.446 332 S N -3.108 112.638 115.700 0.076 0.000 2.575 332 S HA -0.024 nan 4.470 nan 0.000 0.215 332 S C -0.473 174.201 174.600 0.125 0.000 0.966 332 S CA -0.095 58.172 58.200 0.111 0.000 0.911 332 S CB 0.181 63.568 63.200 0.312 0.000 0.780 332 S HN -0.458 7.794 8.310 0.096 0.115 0.514 333 R N -1.713 118.834 120.500 0.078 0.000 3.525 333 R HA -0.385 nan 4.340 nan 0.000 0.276 333 R C 0.189 176.536 176.300 0.079 0.000 1.116 333 R CA 1.005 57.144 56.100 0.064 0.000 0.745 333 R CB -2.867 27.461 30.300 0.046 0.000 1.185 333 R HN -0.416 7.683 8.270 0.061 0.208 0.454 334 L N -1.966 119.311 121.223 0.089 0.000 2.201 334 L HA -0.361 nan 4.340 nan 0.000 0.212 334 L C 0.786 177.682 176.870 0.043 0.000 1.105 334 L CA 3.610 58.491 54.840 0.068 0.000 0.775 334 L CB -0.337 41.762 42.059 0.067 0.000 0.913 334 L HN -0.178 8.086 8.230 0.098 0.025 0.440 335 D N -1.684 118.739 120.400 0.038 0.000 2.117 335 D HA -0.310 nan 4.640 nan 0.000 0.198 335 D C 2.176 178.492 176.300 0.027 0.000 0.982 335 D CA 2.810 56.827 54.000 0.028 0.000 0.828 335 D CB -1.114 39.701 40.800 0.024 0.000 0.967 335 D HN 0.014 8.401 8.370 0.043 0.009 0.464 336 E N 0.953 121.172 120.200 0.030 0.000 2.204 336 E HA -0.255 nan 4.350 nan 0.000 0.195 336 E C 2.318 178.932 176.600 0.024 0.000 0.990 336 E CA 2.125 58.541 56.400 0.027 0.000 0.821 336 E CB -0.315 29.403 29.700 0.030 0.000 0.750 336 E HN -0.225 8.081 8.360 0.035 0.074 0.477 337 L N -1.001 120.238 121.223 0.028 0.000 2.127 337 L HA -0.277 nan 4.340 nan 0.000 0.211 337 L C 0.305 177.183 176.870 0.012 0.000 1.089 337 L CA 2.415 57.266 54.840 0.018 0.000 0.757 337 L CB -0.107 41.962 42.059 0.017 0.000 0.899 337 L HN -0.503 7.736 8.230 0.036 0.013 0.434 338 A N -3.577 119.253 122.820 0.016 0.000 2.208 338 A HA -0.018 nan 4.320 nan 0.000 0.209 338 A C -0.003 177.592 177.584 0.019 0.000 1.161 338 A CA 0.136 52.184 52.037 0.018 0.000 0.782 338 A CB 0.176 19.188 19.000 0.020 0.000 0.816 338 A HN -0.687 7.475 8.150 0.019 0.000 0.477 339 Q N -0.117 119.692 119.800 0.016 0.000 2.288 339 Q HA 0.203 nan 4.340 nan 0.000 0.254 339 Q C -2.337 173.670 176.000 0.012 0.000 0.932 339 Q CA -2.404 53.408 55.803 0.014 0.000 0.902 339 Q CB -0.321 28.425 28.738 0.013 0.000 1.203 339 Q HN -0.684 7.426 8.270 0.016 0.169 0.415 340 P HA -0.031 nan 4.420 nan 0.000 0.264 340 P C 0.408 177.710 177.300 0.003 0.000 1.183 340 P CA 0.307 63.413 63.100 0.010 0.000 0.763 340 P CB 0.460 32.166 31.700 0.011 0.000 0.807 341 T N 3.455 118.008 114.554 -0.001 0.000 2.720 341 T HA -0.165 nan 4.350 nan 0.000 0.268 341 T C 0.380 175.072 174.700 -0.013 0.000 1.037 341 T CA 1.889 63.982 62.100 -0.011 0.000 1.144 341 T CB 0.024 68.882 68.868 -0.016 0.000 0.864 341 T HN 0.227 8.468 8.240 0.001 0.000 0.444 342 A N -0.330 122.485 122.820 -0.008 0.000 3.277 342 A HA 0.423 nan 4.320 nan 0.000 0.281 342 A C -0.944 176.638 177.584 -0.004 0.000 1.179 342 A CA -0.189 51.843 52.037 -0.009 0.000 0.879 342 A CB 0.290 19.281 19.000 -0.015 0.000 1.374 342 A HN -0.315 7.832 8.150 -0.004 0.000 0.590 343 A N 0.760 123.580 122.820 0.000 0.000 2.019 343 A HA -0.244 nan 4.320 nan 0.000 0.219 343 A C 0.684 178.269 177.584 0.001 0.000 1.164 343 A CA 2.590 54.629 52.037 0.003 0.000 0.644 343 A CB -0.183 18.820 19.000 0.005 0.000 0.805 343 A HN 0.641 8.791 8.150 0.001 0.000 0.449 344 D N -2.269 118.131 120.400 -0.000 0.000 2.413 344 D HA 0.157 nan 4.640 nan 0.000 0.237 344 D C -0.623 175.675 176.300 -0.003 0.000 1.171 344 D CA -0.919 53.081 54.000 -0.001 0.000 0.839 344 D CB -0.453 40.347 40.800 0.000 0.000 0.950 344 D HN -0.155 8.278 8.370 -0.001 -0.064 0.499 345 G N -0.675 108.123 108.800 -0.004 0.000 2.828 345 G HA2 -0.384 nan 3.960 nan 0.000 0.463 345 G HA3 -0.384 nan 3.960 nan 0.000 0.463 345 G C -0.261 174.633 174.900 -0.011 0.000 1.394 345 G CA -0.351 44.745 45.100 -0.007 0.000 0.862 345 G HN -0.609 7.593 8.290 -0.003 0.086 0.540 346 V N 0.890 120.797 119.914 -0.013 0.000 2.871 346 V HA -0.143 nan 4.120 nan 0.000 0.256 346 V C 1.066 177.148 176.094 -0.019 0.000 1.082 346 V CA 2.398 64.686 62.300 -0.019 0.000 1.105 346 V CB -0.160 31.650 31.823 -0.021 0.000 0.713 346 V HN 0.298 8.481 8.190 -0.011 0.000 0.473 347 Q N -1.183 118.609 119.800 -0.014 0.000 2.123 347 Q HA -0.306 nan 4.340 nan 0.000 0.199 347 Q C 2.274 178.268 176.000 -0.010 0.000 0.966 347 Q CA 3.285 59.081 55.803 -0.012 0.000 0.845 347 Q CB -1.015 27.718 28.738 -0.009 0.000 0.907 347 Q HN 0.185 8.448 8.270 -0.012 0.000 0.439 348 E N 0.460 120.656 120.200 -0.007 0.000 2.031 348 E HA -0.264 nan 4.350 nan 0.000 0.193 348 E C 2.295 178.892 176.600 -0.006 0.000 0.994 348 E CA 2.546 58.944 56.400 -0.004 0.000 0.800 348 E CB -0.421 29.278 29.700 -0.003 0.000 0.752 348 E HN -0.553 7.802 8.360 -0.008 0.000 0.447 349 L N -0.610 120.606 121.223 -0.012 0.000 2.043 349 L HA -0.305 nan 4.340 nan 0.000 0.212 349 L C 2.809 179.668 176.870 -0.018 0.000 1.075 349 L CA 2.838 57.668 54.840 -0.018 0.000 0.752 349 L CB -0.156 41.886 42.059 -0.027 0.000 0.891 349 L HN -0.575 7.647 8.230 -0.013 0.000 0.432 350 L N -1.603 119.606 121.223 -0.023 0.000 2.141 350 L HA -0.312 nan 4.340 nan 0.000 0.209 350 L C 1.321 178.186 176.870 -0.008 0.000 1.094 350 L CA 2.414 57.236 54.840 -0.029 0.000 0.763 350 L CB -0.310 41.729 42.059 -0.034 0.000 0.908 350 L HN -0.255 7.961 8.230 -0.023 0.000 0.437 351 A N -3.787 119.033 122.820 -0.001 0.000 2.119 351 A HA -0.030 nan 4.320 nan 0.000 0.216 351 A C -0.440 177.157 177.584 0.022 0.000 1.152 351 A CA 0.375 52.418 52.037 0.010 0.000 0.708 351 A CB 0.352 19.356 19.000 0.007 0.000 0.805 351 A HN -0.450 7.574 8.150 -0.004 0.124 0.460 352 D N -1.369 119.045 120.400 0.023 0.000 2.352 352 D HA -0.012 nan 4.640 nan 0.000 0.245 352 D C 0.949 177.284 176.300 0.059 0.000 1.224 352 D CA -0.641 53.379 54.000 0.033 0.000 0.879 352 D CB 0.344 41.157 40.800 0.022 0.000 1.057 352 D HN -0.759 7.452 8.370 0.013 0.168 0.491 353 R N 5.915 126.453 120.500 0.063 0.000 2.193 353 R HA -0.261 nan 4.340 nan 0.000 0.229 353 R C 1.344 177.703 176.300 0.098 0.000 1.110 353 R CA 2.690 58.841 56.100 0.085 0.000 0.988 353 R CB -0.110 30.229 30.300 0.065 0.000 0.871 353 R HN 0.209 8.509 8.270 0.050 0.000 0.458 354 T N -5.897 108.709 114.554 0.086 0.000 3.085 354 T HA 0.097 nan 4.350 nan 0.000 0.263 354 T C 0.509 175.283 174.700 0.124 0.000 1.127 354 T CA 1.816 63.984 62.100 0.114 0.000 1.103 354 T CB -0.500 68.423 68.868 0.091 0.000 0.921 354 T HN -0.526 7.930 8.240 0.067 -0.176 0.510 355 A N -0.627 122.230 122.820 0.061 0.000 2.218 355 A HA 0.054 nan 4.320 nan 0.000 0.209 355 A C -0.878 176.755 177.584 0.081 0.000 1.168 355 A CA 1.613 53.633 52.037 -0.027 0.000 0.804 355 A CB 0.483 19.472 19.000 -0.019 0.000 0.834 355 A HN -0.179 7.858 8.150 0.071 0.155 0.482 356 F N -2.529 117.428 119.950 0.012 0.000 1.796 356 F HA 0.030 nan 4.527 nan 0.000 0.233 356 F C 1.190 177.053 175.800 0.104 0.000 1.242 356 F CA 1.350 59.377 58.000 0.045 0.000 1.308 356 F CB 1.114 40.117 39.000 0.006 0.000 1.920 356 F HN -0.557 7.863 8.300 0.200 0.000 0.237 357 E N 0.863 121.121 120.200 0.097 0.000 2.070 357 E HA -0.306 nan 4.350 nan 0.000 0.197 357 E C 0.791 177.380 176.600 -0.019 0.000 1.004 357 E CA 3.176 59.584 56.400 0.014 0.000 0.805 357 E CB -0.053 29.708 29.700 0.102 0.000 0.744 357 E HN 0.287 8.822 8.360 0.293 0.000 0.451 358 D N -3.688 116.738 120.400 0.043 0.000 2.402 358 D HA 0.177 nan 4.640 nan 0.000 0.216 358 D C -0.974 175.375 176.300 0.082 0.000 1.128 358 D CA -0.098 53.926 54.000 0.041 0.000 0.833 358 D CB 0.327 41.157 40.800 0.050 0.000 0.971 358 D HN -0.167 8.229 8.370 0.084 0.024 0.503 359 F N 2.235 122.140 119.950 -0.076 0.000 2.456 359 F HA -0.105 nan 4.527 nan 0.000 0.358 359 F C -0.287 175.467 175.800 -0.077 0.000 1.095 359 F CA 0.666 58.629 58.000 -0.063 0.000 1.216 359 F CB 1.036 40.000 39.000 -0.060 0.000 1.125 359 F HN -0.739 7.468 8.300 0.149 0.182 0.549 360 D N 9.919 129.916 120.400 -0.670 0.000 2.500 360 D HA 0.071 nan 4.640 nan 0.000 0.219 360 D C 0.303 176.087 176.300 -0.860 0.000 1.137 360 D CA -1.571 52.086 54.000 -0.572 0.000 0.946 360 D CB -0.294 40.304 40.800 -0.337 0.000 1.022 360 D HN 0.198 8.183 8.370 -0.641 0.000 0.518 361 V N 4.517 124.021 119.914 -0.683 0.000 2.332 361 V HA -0.428 nan 4.120 nan 0.000 0.248 361 V C 1.011 176.953 176.094 -0.253 0.000 1.055 361 V CA 3.481 65.528 62.300 -0.423 0.000 1.038 361 V CB 0.192 31.935 31.823 -0.133 0.000 0.651 361 V HN -0.214 7.652 8.190 -0.479 0.037 0.450 362 D N -2.135 118.145 120.400 -0.200 0.000 2.149 362 D HA -0.189 nan 4.640 nan 0.000 0.201 362 D C 1.922 178.142 176.300 -0.133 0.000 0.972 362 D CA 3.137 57.059 54.000 -0.131 0.000 0.835 362 D CB -0.703 40.036 40.800 -0.102 0.000 0.966 362 D HN 0.061 8.306 8.370 -0.209 0.000 0.476 363 A N -0.435 122.280 122.820 -0.175 0.000 1.858 363 A HA -0.209 nan 4.320 nan 0.000 0.216 363 A C 2.276 179.778 177.584 -0.137 0.000 1.190 363 A CA 2.759 54.709 52.037 -0.145 0.000 0.617 363 A CB -0.697 18.206 19.000 -0.161 0.000 0.827 363 A HN -0.747 7.473 8.150 -0.215 -0.199 0.443 364 A N -1.670 121.031 122.820 -0.199 0.000 1.940 364 A HA -0.286 nan 4.320 nan 0.000 0.219 364 A C 2.211 179.768 177.584 -0.045 0.000 1.176 364 A CA 2.616 54.592 52.037 -0.102 0.000 0.631 364 A CB -0.621 18.322 19.000 -0.095 0.000 0.814 364 A HN -0.016 7.937 8.150 -0.329 0.000 0.446 365 A N -2.003 120.782 122.820 -0.059 0.000 2.015 365 A HA -0.182 nan 4.320 nan 0.000 0.219 365 A C 1.130 178.690 177.584 -0.039 0.000 1.163 365 A CA 2.205 54.223 52.037 -0.032 0.000 0.646 365 A CB -0.439 18.542 19.000 -0.033 0.000 0.806 365 A HN 0.111 8.097 8.150 -0.101 0.103 0.448 366 A N -2.983 119.805 122.820 -0.052 0.000 2.123 366 A HA -0.070 nan 4.320 nan 0.000 0.214 366 A C 0.249 177.804 177.584 -0.049 0.000 1.152 366 A CA -0.040 51.968 52.037 -0.047 0.000 0.728 366 A CB 0.382 19.352 19.000 -0.050 0.000 0.814 366 A HN -0.518 7.455 8.150 -0.065 0.138 0.464 367 R N 0.443 120.912 120.500 -0.051 0.000 2.480 367 R HA -0.175 nan 4.340 nan 0.000 0.303 367 R C 0.740 176.992 176.300 -0.079 0.000 0.985 367 R CA 0.015 56.081 56.100 -0.057 0.000 1.051 367 R CB 0.151 30.421 30.300 -0.050 0.000 0.935 367 R HN -0.794 7.422 8.270 -0.050 0.025 0.410 368 G N 4.307 113.056 108.800 -0.085 0.000 2.503 368 G HA2 0.128 nan 3.960 nan 0.000 0.257 368 G HA3 0.128 nan 3.960 nan 0.000 0.257 368 G C 0.474 175.254 174.900 -0.200 0.000 1.214 368 G CA -1.139 43.890 45.100 -0.118 0.000 0.839 368 G HN 0.325 8.574 8.290 -0.068 0.000 0.559 369 M N 2.194 121.585 119.600 -0.348 0.000 2.541 369 M HA -0.022 nan 4.480 nan 0.000 0.252 369 M C 0.161 176.129 176.300 -0.554 0.000 1.125 369 M CA -0.897 53.998 55.300 -0.675 0.000 1.091 369 M CB -0.192 31.511 32.600 -1.495 0.000 1.420 369 M HN 0.209 8.313 8.290 -0.309 0.000 0.486 370 A N -3.320 119.344 122.820 -0.259 0.000 2.832 370 A HA -0.226 nan 4.320 nan 0.000 0.280 370 A C 0.243 177.895 177.584 0.113 0.000 1.464 370 A CA 0.896 52.901 52.037 -0.053 0.000 0.804 370 A CB -2.225 16.767 19.000 -0.013 0.000 1.020 370 A HN -0.089 7.879 8.150 -0.224 0.048 0.563 371 F N -1.572 118.403 119.950 0.042 0.000 2.367 371 F HA -0.154 nan 4.527 nan 0.000 0.298 371 F C 1.445 177.283 175.800 0.063 0.000 1.094 371 F CA 0.633 58.663 58.000 0.051 0.000 1.409 371 F CB -0.663 38.358 39.000 0.033 0.000 1.064 371 F HN 0.028 8.280 8.300 -0.044 0.023 0.528 372 E N 0.136 120.476 120.200 0.233 0.000 2.072 372 E HA -0.208 nan 4.350 nan 0.000 0.191 372 E C 2.425 179.109 176.600 0.140 0.000 0.985 372 E CA 3.214 59.707 56.400 0.155 0.000 0.801 372 E CB -0.866 28.899 29.700 0.108 0.000 0.750 372 E HN 0.379 8.860 8.360 0.201 0.000 0.452 373 R N -0.032 120.548 120.500 0.132 0.000 2.081 373 R HA -0.217 nan 4.340 nan 0.000 0.235 373 R C 2.217 178.618 176.300 0.167 0.000 1.131 373 R CA 2.720 58.894 56.100 0.123 0.000 0.960 373 R CB -0.830 29.529 30.300 0.098 0.000 0.856 373 R HN -0.073 8.272 8.270 0.125 0.000 0.436 374 L N -1.485 119.862 121.223 0.208 0.000 2.042 374 L HA -0.338 nan 4.340 nan 0.000 0.210 374 L C 1.520 178.576 176.870 0.308 0.000 1.076 374 L CA 3.268 58.271 54.840 0.271 0.000 0.749 374 L CB -0.339 41.893 42.059 0.288 0.000 0.893 374 L HN -0.683 7.670 8.230 0.206 0.000 0.432 375 D N -2.184 118.358 120.400 0.237 0.000 2.183 375 D HA -0.280 nan 4.640 nan 0.000 0.203 375 D C 2.198 178.593 176.300 0.159 0.000 0.969 375 D CA 3.213 57.340 54.000 0.212 0.000 0.842 375 D CB 0.161 41.055 40.800 0.156 0.000 0.957 375 D HN -0.264 8.235 8.370 0.215 0.000 0.484 376 Q N 0.146 120.026 119.800 0.135 0.000 2.172 376 Q HA -0.139 nan 4.340 nan 0.000 0.200 376 Q C 2.388 178.453 176.000 0.110 0.000 0.964 376 Q CA 2.146 58.002 55.803 0.089 0.000 0.855 376 Q CB -0.394 28.388 28.738 0.072 0.000 0.918 376 Q HN -0.123 8.234 8.270 0.145 0.000 0.444 377 L N -0.891 120.446 121.223 0.190 0.000 2.046 377 L HA -0.383 nan 4.340 nan 0.000 0.208 377 L C 1.789 178.881 176.870 0.370 0.000 1.077 377 L CA 3.092 58.100 54.840 0.281 0.000 0.747 377 L CB -0.469 41.809 42.059 0.365 0.000 0.896 377 L HN 0.123 8.475 8.230 0.204 0.000 0.432 378 A N -1.429 121.559 122.820 0.280 0.000 1.969 378 A HA -0.273 nan 4.320 nan 0.000 0.218 378 A C 1.823 179.243 177.584 -0.274 0.000 1.169 378 A CA 2.856 54.813 52.037 -0.133 0.000 0.635 378 A CB -0.729 18.085 19.000 -0.311 0.000 0.810 378 A HN -0.342 7.914 8.150 0.314 0.082 0.445 379 M N -1.035 118.481 119.600 -0.140 0.000 2.099 379 M HA -0.324 nan 4.480 nan 0.000 0.262 379 M C 1.425 177.623 176.300 -0.170 0.000 1.067 379 M CA 2.618 57.801 55.300 -0.195 0.000 1.124 379 M CB -0.204 32.342 32.600 -0.090 0.000 1.353 379 M HN -0.177 7.993 8.290 -0.019 0.109 0.410 380 D N -0.518 119.833 120.400 -0.081 0.000 2.149 380 D HA -0.330 nan 4.640 nan 0.000 0.198 380 D C 2.666 178.874 176.300 -0.153 0.000 0.990 380 D CA 3.645 57.582 54.000 -0.106 0.000 0.839 380 D CB -0.794 39.949 40.800 -0.095 0.000 0.948 380 D HN 0.040 8.394 8.370 -0.025 0.000 0.460 381 H N -0.639 118.401 119.070 -0.051 0.000 2.357 381 H HA -0.159 nan 4.556 nan 0.000 0.301 381 H C 2.973 178.208 175.328 -0.156 0.000 1.082 381 H CA 3.434 59.468 56.048 -0.022 0.000 1.342 381 H CB 0.407 30.251 29.762 0.137 0.000 1.389 381 H HN -0.505 7.824 8.280 0.081 0.000 0.511 382 L N 0.914 121.942 121.223 -0.325 0.000 2.083 382 L HA -0.208 nan 4.340 nan 0.000 0.209 382 L C 1.067 177.782 176.870 -0.259 0.000 1.083 382 L CA 2.804 57.338 54.840 -0.510 0.000 0.752 382 L CB 0.023 41.517 42.059 -0.942 0.000 0.899 382 L HN -0.286 7.687 8.230 -0.429 0.000 0.433 383 L N -6.285 114.812 121.223 -0.209 0.000 2.591 383 L HA 0.006 nan 4.340 nan 0.000 0.228 383 L C 0.788 177.605 176.870 -0.089 0.000 1.133 383 L CA -0.065 54.690 54.840 -0.141 0.000 0.880 383 L CB -0.027 41.954 42.059 -0.130 0.000 1.033 383 L HN -0.359 7.726 8.230 -0.225 0.010 0.450 384 G N -1.193 107.565 108.800 -0.071 0.000 2.198 384 G HA2 -0.343 nan 3.960 nan 0.000 0.260 384 G HA3 -0.343 nan 3.960 nan 0.000 0.260 384 G C -0.004 174.862 174.900 -0.056 0.000 1.025 384 G CA 0.647 45.725 45.100 -0.037 0.000 0.769 384 G HN -0.521 7.535 8.290 -0.078 0.187 0.507 385 A N -2.206 120.563 122.820 -0.086 0.000 2.278 385 A HA -0.005 nan 4.320 nan 0.000 0.212 385 A C -1.063 176.457 177.584 -0.106 0.000 1.213 385 A CA -0.154 51.835 52.037 -0.079 0.000 0.840 385 A CB 1.064 20.020 19.000 -0.074 0.000 0.866 385 A HN -0.080 7.973 8.150 -0.104 0.035 0.489 386 R N 0.000 120.404 120.500 -0.160 0.000 2.786 386 R HA 0.000 nan 4.340 nan 0.000 0.208 386 R CA 0.000 55.949 56.100 -0.252 0.000 0.921 386 R CB 0.000 30.035 30.300 -0.442 0.000 0.687 386 R HN 0.000 8.061 8.270 -0.145 0.122 0.535