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 2r87_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKVRIATYAS HSALQILKGA KDEGFETIAF GSSKVKPLYT KYFPVADYFI DATA SEQUENCE EEKYPEEELL NLNAVVVPTG SFVAHLGIEL VENMKVPYFG NKRVLRWESD DATA SEQUENCE RNLERKWLKK AGIRVPEVYE DPDDIEKPVI VKPHGAKGGK GYFLAKDPED DATA SEQUENCE FWRKAEKFLG IKRKEDLKNI QIQEYVLGVP VYPHYFYSKV REELELMSID DATA SEQUENCE RRYESNVDAI GRIPAKDQLE FDMDITYTVI GNIPIVLRES LLMDVIEAGE DATA SEQUENCE RVVKAAEELM GGLWGPFCLE GVFTPDLEFV VFEISARIVA GTNIFVNGSP DATA SEQUENCE YTWLRYDRPV STGRRIAMEI REAIENDMLE KVLT 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.221 55.300 -0.132 0.000 0.988 1 M CB 0.000 32.395 32.600 -0.342 0.000 1.302 2 K N 2.506 122.908 120.400 0.002 0.000 2.001 2 K HA 0.202 4.523 4.320 0.001 0.000 0.208 2 K C -0.347 176.298 176.600 0.075 0.000 1.048 2 K CA 1.488 57.796 56.287 0.035 0.000 0.932 2 K CB 0.014 32.533 32.500 0.033 0.000 0.715 2 K HN 0.544 nan 8.250 nan 0.000 0.437 3 V N 3.257 123.244 119.914 0.122 0.000 2.599 3 V HA 0.055 4.175 4.120 0.001 0.000 0.300 3 V C 0.419 176.672 176.094 0.265 0.000 1.034 3 V CA 0.184 62.595 62.300 0.185 0.000 1.115 3 V CB 0.732 32.702 31.823 0.245 0.000 0.934 3 V HN 0.322 nan 8.190 nan 0.000 0.485 4 R N 4.428 125.032 120.500 0.173 0.000 2.604 4 R HA 0.612 4.953 4.340 0.001 0.000 0.287 4 R C -0.813 175.538 176.300 0.084 0.000 0.970 4 R CA -0.829 55.375 56.100 0.174 0.000 0.946 4 R CB 1.911 32.270 30.300 0.097 0.000 1.127 4 R HN 0.565 nan 8.270 nan 0.000 0.473 5 I N 2.079 122.671 120.570 0.037 0.000 2.304 5 I HA 0.294 4.465 4.170 0.001 0.000 0.291 5 I C -0.059 176.048 176.117 -0.016 0.000 1.018 5 I CA -0.246 60.996 61.300 -0.095 0.000 1.260 5 I CB 1.563 39.386 38.000 -0.295 0.000 1.390 5 I HN 0.608 nan 8.210 nan 0.000 0.475 6 A N 4.708 127.531 122.820 0.004 0.000 2.340 6 A HA 0.861 5.182 4.320 0.001 0.000 0.331 6 A C -0.382 177.232 177.584 0.051 0.000 1.140 6 A CA -0.453 51.640 52.037 0.093 0.000 0.801 6 A CB 1.867 20.977 19.000 0.184 0.000 1.234 6 A HN 0.567 nan 8.150 nan 0.000 0.469 7 T N -0.050 114.467 114.554 -0.063 0.000 2.889 7 T HA 0.458 4.809 4.350 0.001 0.000 0.315 7 T C -1.572 172.540 174.700 -0.980 0.000 1.291 7 T CA -0.285 61.602 62.100 -0.355 0.000 1.028 7 T CB 0.741 69.459 68.868 -0.250 0.000 1.235 7 T HN 0.600 nan 8.240 nan 0.000 0.491 8 Y N 2.953 122.526 120.300 -1.212 0.000 2.511 8 Y HA 0.457 5.008 4.550 0.001 0.000 0.332 8 Y C 0.654 176.158 175.900 -0.661 0.000 1.177 8 Y CA -0.099 57.299 58.100 -1.169 0.000 1.422 8 Y CB 0.545 38.752 38.460 -0.421 0.000 1.271 8 Y HN 0.688 nan 8.280 nan 0.000 0.550 9 A N 5.265 127.385 122.820 -1.166 0.000 3.048 9 A HA 0.456 4.777 4.320 0.001 0.000 0.264 9 A C 0.045 177.416 177.584 -0.356 0.000 1.796 9 A CA 0.646 52.160 52.037 -0.872 0.000 1.445 9 A CB -0.776 17.701 19.000 -0.871 0.000 1.074 9 A HN 0.560 nan 8.150 nan 0.000 0.621 10 S N -0.680 115.006 115.700 -0.023 0.000 2.615 10 S HA 0.522 4.992 4.470 0.001 0.000 0.268 10 S C 0.301 175.083 174.600 0.304 0.000 1.146 10 S CA 0.354 58.694 58.200 0.234 0.000 0.818 10 S CB 0.635 64.037 63.200 0.337 0.000 1.111 10 S HN 1.051 nan 8.310 nan 0.000 0.465 11 H N 0.854 120.017 119.070 0.155 0.000 4.905 11 H HA -0.218 4.339 4.556 0.001 0.000 0.065 11 H C 0.387 175.756 175.328 0.068 0.000 0.584 11 H CA 3.043 59.157 56.048 0.111 0.000 0.984 11 H CB -1.714 28.125 29.762 0.128 0.000 0.446 11 H HN 1.207 nan 8.280 nan 0.000 0.786 12 S N -0.823 114.985 115.700 0.180 0.000 3.004 12 S HA 0.629 5.099 4.470 0.001 0.000 0.244 12 S C 1.280 175.936 174.600 0.094 0.000 0.870 12 S CA 0.703 58.953 58.200 0.083 0.000 1.267 12 S CB 0.153 63.435 63.200 0.138 0.000 1.208 12 S HN 0.717 nan 8.310 nan 0.000 0.624 13 A N 2.205 125.108 122.820 0.138 0.000 1.972 13 A HA 0.169 4.489 4.320 0.001 0.000 0.219 13 A C 1.947 179.636 177.584 0.175 0.000 1.169 13 A CA 1.320 53.422 52.037 0.108 0.000 0.635 13 A CB -0.728 18.273 19.000 0.002 0.000 0.810 13 A HN 0.542 nan 8.150 nan 0.000 0.446 14 L N -0.993 120.354 121.223 0.207 0.000 2.017 14 L HA -0.243 4.098 4.340 0.001 0.000 0.208 14 L C 2.921 179.801 176.870 0.016 0.000 1.073 14 L CA 1.901 56.795 54.840 0.090 0.000 0.745 14 L CB -0.548 41.434 42.059 -0.128 0.000 0.894 14 L HN 0.574 nan 8.230 nan 0.000 0.432 15 Q N 0.556 120.344 119.800 -0.019 0.000 2.050 15 Q HA -0.222 4.119 4.340 0.001 0.000 0.202 15 Q C 2.346 178.337 176.000 -0.015 0.000 0.980 15 Q CA 1.749 57.535 55.803 -0.029 0.000 0.840 15 Q CB -0.072 28.645 28.738 -0.034 0.000 0.898 15 Q HN 0.510 nan 8.270 nan 0.000 0.424 16 I N 0.683 121.250 120.570 -0.005 0.000 2.127 16 I HA -0.338 3.833 4.170 0.001 0.000 0.241 16 I C 2.317 178.413 176.117 -0.036 0.000 1.075 16 I CA 1.156 62.437 61.300 -0.031 0.000 1.334 16 I CB -0.219 37.760 38.000 -0.035 0.000 1.040 16 I HN 0.264 nan 8.210 nan 0.000 0.405 17 L N 0.172 121.396 121.223 0.002 0.000 2.156 17 L HA -0.170 4.171 4.340 0.001 0.000 0.208 17 L C 2.537 179.433 176.870 0.043 0.000 1.095 17 L CA 0.905 55.759 54.840 0.024 0.000 0.770 17 L CB -0.534 41.564 42.059 0.066 0.000 0.914 17 L HN 0.179 nan 8.230 nan 0.000 0.439 18 K N 1.014 121.439 120.400 0.042 0.000 2.057 18 K HA -0.099 4.222 4.320 0.001 0.000 0.207 18 K C 1.947 178.559 176.600 0.020 0.000 1.049 18 K CA 1.584 57.894 56.287 0.039 0.000 0.931 18 K CB -0.700 31.817 32.500 0.029 0.000 0.714 18 K HN 0.174 nan 8.250 nan 0.000 0.440 19 G N -0.117 108.678 108.800 -0.009 0.000 2.422 19 G HA2 -0.215 3.746 3.960 0.001 0.000 0.218 19 G HA3 -0.215 3.746 3.960 0.001 0.000 0.218 19 G C 1.625 176.520 174.900 -0.009 0.000 1.146 19 G CA 0.939 46.019 45.100 -0.033 0.000 0.769 19 G HN 0.447 nan 8.290 nan 0.000 0.547 20 A N 0.714 123.528 122.820 -0.011 0.000 1.902 20 A HA 0.008 4.329 4.320 0.001 0.000 0.217 20 A C 2.249 179.952 177.584 0.198 0.000 1.181 20 A CA 2.237 54.301 52.037 0.045 0.000 0.623 20 A CB -0.389 18.583 19.000 -0.046 0.000 0.818 20 A HN 0.315 nan 8.150 nan 0.000 0.443 21 K N 0.241 120.712 120.400 0.118 0.000 2.020 21 K HA -0.174 4.147 4.320 0.001 0.000 0.212 21 K C 1.453 178.103 176.600 0.082 0.000 1.050 21 K CA 1.924 58.274 56.287 0.104 0.000 0.929 21 K CB -0.316 32.228 32.500 0.074 0.000 0.714 21 K HN 0.451 nan 8.250 nan 0.000 0.443 22 D N 0.387 120.822 120.400 0.058 0.000 2.221 22 D HA -0.133 4.508 4.640 0.001 0.000 0.204 22 D C 1.054 177.376 176.300 0.036 0.000 0.982 22 D CA 0.926 54.944 54.000 0.031 0.000 0.857 22 D CB 0.040 40.840 40.800 0.001 0.000 0.934 22 D HN 0.259 nan 8.370 nan 0.000 0.475 23 E N -0.679 119.578 120.200 0.096 0.000 2.463 23 E HA 0.223 4.574 4.350 0.001 0.000 0.193 23 E C 1.198 177.795 176.600 -0.005 0.000 1.041 23 E CA 0.175 56.639 56.400 0.107 0.000 0.879 23 E CB 0.693 30.545 29.700 0.254 0.000 0.997 23 E HN 0.275 nan 8.360 nan 0.000 0.478 24 G N 1.183 109.982 108.800 -0.002 0.000 2.131 24 G HA2 -0.255 3.705 3.960 0.001 0.000 0.223 24 G HA3 -0.255 3.705 3.960 0.001 0.000 0.223 24 G C -0.082 174.691 174.900 -0.212 0.000 0.990 24 G CA -0.300 44.724 45.100 -0.127 0.000 0.671 24 G HN 0.165 nan 8.290 nan 0.000 0.521 25 F N 1.275 121.227 119.950 0.004 0.000 2.379 25 F HA 0.534 5.063 4.527 0.004 0.000 0.332 25 F C 1.052 176.875 175.800 0.037 0.000 1.096 25 F CA -0.745 57.265 58.000 0.016 0.000 1.105 25 F CB 0.871 39.873 39.000 0.004 0.000 1.189 25 F HN 0.048 nan 8.300 nan 0.000 0.515 26 E N 0.709 121.053 120.200 0.241 0.000 2.373 26 E HA 0.294 4.645 4.350 0.001 0.000 0.263 26 E C -0.384 176.359 176.600 0.238 0.000 1.073 26 E CA -0.278 56.254 56.400 0.219 0.000 0.894 26 E CB 1.020 30.865 29.700 0.242 0.000 1.008 26 E HN 0.621 nan 8.360 nan 0.000 0.420 27 T N -0.668 114.020 114.554 0.224 0.000 2.887 27 T HA 0.707 5.058 4.350 0.001 0.000 0.288 27 T C -0.234 174.609 174.700 0.238 0.000 1.021 27 T CA -0.821 61.387 62.100 0.180 0.000 1.000 27 T CB 0.773 69.718 68.868 0.128 0.000 1.034 27 T HN 0.288 nan 8.240 nan 0.000 0.467 28 I N 1.367 122.031 120.570 0.156 0.000 2.499 28 I HA 0.647 4.818 4.170 0.001 0.000 0.288 28 I C -0.190 175.942 176.117 0.026 0.000 1.048 28 I CA -1.227 60.164 61.300 0.152 0.000 1.062 28 I CB 2.024 40.096 38.000 0.121 0.000 1.238 28 I HN 0.957 nan 8.210 nan 0.000 0.426 29 A N 6.336 129.098 122.820 -0.096 0.000 2.330 29 A HA 0.916 5.237 4.320 0.001 0.000 0.327 29 A C -0.974 176.189 177.584 -0.701 0.000 1.155 29 A CA -0.388 51.379 52.037 -0.449 0.000 0.803 29 A CB 0.687 19.386 19.000 -0.503 0.000 1.208 29 A HN 0.624 nan 8.150 nan 0.000 0.477 30 F N 0.452 119.972 119.950 -0.717 0.000 2.556 30 F HA 0.911 5.439 4.527 0.001 0.000 0.314 30 F C 0.322 175.715 175.800 -0.679 0.000 1.106 30 F CA -0.167 57.431 58.000 -0.669 0.000 0.911 30 F CB 1.456 40.301 39.000 -0.259 0.000 1.190 30 F HN 1.158 nan 8.300 nan 0.000 0.448 31 G N 0.713 109.249 108.800 -0.440 0.000 2.564 31 G HA2 0.285 4.246 3.960 0.001 0.000 0.139 31 G HA3 0.285 4.246 3.960 0.001 0.000 0.139 31 G C -1.509 173.387 174.900 -0.007 0.000 1.147 31 G CA -0.337 44.525 45.100 -0.398 0.000 1.031 31 G HN 0.858 nan 8.290 nan 0.000 0.482 32 S N 0.150 115.871 115.700 0.035 0.000 2.548 32 S HA 0.441 4.911 4.470 0.001 0.000 0.277 32 S C 1.901 176.655 174.600 0.256 0.000 1.315 32 S CA 0.778 59.070 58.200 0.153 0.000 1.050 32 S CB 1.022 64.287 63.200 0.109 0.000 0.918 32 S HN 1.667 nan 8.310 nan 0.000 0.497 33 S N 4.350 120.169 115.700 0.197 0.000 2.442 33 S HA -0.106 4.364 4.470 0.001 0.000 0.236 33 S C 1.612 176.223 174.600 0.019 0.000 1.007 33 S CA 0.948 59.212 58.200 0.107 0.000 0.965 33 S CB -0.322 62.933 63.200 0.091 0.000 0.773 33 S HN 0.798 nan 8.310 nan 0.000 0.504 34 K N 1.016 121.453 120.400 0.062 0.000 2.283 34 K HA 0.014 4.335 4.320 0.001 0.000 0.202 34 K C 1.661 178.289 176.600 0.048 0.000 1.048 34 K CA 1.241 57.557 56.287 0.049 0.000 0.948 34 K CB -0.100 32.441 32.500 0.067 0.000 0.742 34 K HN 0.524 nan 8.250 nan 0.000 0.458 35 V N -2.780 117.181 119.914 0.078 0.000 3.578 35 V HA 0.148 4.269 4.120 0.001 0.000 0.290 35 V C 1.629 177.768 176.094 0.076 0.000 1.376 35 V CA 0.040 62.422 62.300 0.138 0.000 1.083 35 V CB 0.161 32.159 31.823 0.292 0.000 0.911 35 V HN 0.111 nan 8.190 nan 0.000 0.433 36 K N 1.740 121.962 120.400 -0.298 0.000 2.059 36 K HA -0.135 4.185 4.320 0.001 0.000 0.212 36 K C -0.297 176.121 176.600 -0.303 0.000 1.050 36 K CA 2.458 58.233 56.287 -0.853 0.000 0.927 36 K CB -1.166 30.739 32.500 -0.992 0.000 0.714 36 K HN 0.478 nan 8.250 nan 0.000 0.447 37 P HA -0.173 nan 4.420 nan 0.000 0.216 37 P C 1.288 178.647 177.300 0.099 0.000 1.150 37 P CA 0.916 64.000 63.100 -0.026 0.000 0.837 37 P CB -0.013 31.734 31.700 0.079 0.000 0.786 38 L N -1.707 119.585 121.223 0.114 0.000 2.079 38 L HA -0.174 4.167 4.340 0.001 0.000 0.210 38 L C 1.774 178.607 176.870 -0.061 0.000 1.081 38 L CA 1.968 56.824 54.840 0.026 0.000 0.752 38 L CB -1.029 40.874 42.059 -0.260 0.000 0.896 38 L HN -0.012 nan 8.230 nan 0.000 0.433 39 Y N -1.993 118.400 120.300 0.155 0.000 2.457 39 Y HA 0.128 4.678 4.550 0.001 0.000 0.263 39 Y C 1.964 177.938 175.900 0.124 0.000 1.164 39 Y CA 0.613 58.822 58.100 0.183 0.000 1.274 39 Y CB -0.156 38.461 38.460 0.262 0.000 1.097 39 Y HN 0.320 nan 8.280 nan 0.000 0.523 40 T N -4.531 110.106 114.554 0.138 0.000 2.966 40 T HA 0.195 4.546 4.350 0.001 0.000 0.254 40 T C 1.358 176.024 174.700 -0.056 0.000 0.961 40 T CA -0.076 62.052 62.100 0.047 0.000 0.915 40 T CB 0.387 69.256 68.868 0.003 0.000 1.186 40 T HN 0.103 nan 8.240 nan 0.000 0.505 41 K N -0.424 119.897 120.400 -0.132 0.000 2.354 41 K HA 0.273 4.594 4.320 0.001 0.000 0.210 41 K C 1.402 177.753 176.600 -0.415 0.000 1.184 41 K CA -0.029 56.066 56.287 -0.319 0.000 0.880 41 K CB 0.220 32.422 32.500 -0.496 0.000 1.328 41 K HN 0.252 nan 8.250 nan 0.000 0.466 42 Y N -0.282 119.866 120.300 -0.252 0.000 2.243 42 Y HA 0.058 4.609 4.550 0.001 0.000 0.293 42 Y C 0.341 175.720 175.900 -0.869 0.000 1.124 42 Y CA 0.697 58.467 58.100 -0.551 0.000 1.159 42 Y CB 0.330 38.425 38.460 -0.608 0.000 1.008 42 Y HN -0.083 nan 8.280 nan 0.000 0.527 43 F N 1.175 121.162 119.950 0.062 0.000 2.691 43 F HA 0.350 4.877 4.527 0.000 0.000 0.371 43 F C -2.602 173.215 175.800 0.028 0.000 1.159 43 F CA -2.844 55.169 58.000 0.020 0.000 1.174 43 F CB 1.022 40.014 39.000 -0.013 0.000 1.419 43 F HN -0.228 nan 8.300 nan 0.000 0.514 44 P HA 0.017 nan 4.420 nan 0.000 0.249 44 P C 0.759 178.132 177.300 0.123 0.000 1.737 44 P CA 0.322 63.477 63.100 0.092 0.000 1.128 44 P CB 0.504 32.217 31.700 0.021 0.000 1.942 45 V N -0.606 119.415 119.914 0.179 0.000 3.661 45 V HA 0.486 4.607 4.120 0.001 0.000 0.271 45 V C 0.836 177.026 176.094 0.161 0.000 1.315 45 V CA 0.235 62.632 62.300 0.162 0.000 1.072 45 V CB -0.282 31.645 31.823 0.173 0.000 0.830 45 V HN 0.269 nan 8.190 nan 0.000 0.443 46 A N 0.772 123.709 122.820 0.196 0.000 2.249 46 A HA 0.562 4.883 4.320 0.001 0.000 0.314 46 A C 0.564 178.221 177.584 0.121 0.000 1.290 46 A CA -0.253 51.896 52.037 0.186 0.000 0.893 46 A CB 0.492 19.656 19.000 0.274 0.000 1.165 46 A HN 0.272 nan 8.150 nan 0.000 0.530 47 D N 0.743 121.185 120.400 0.071 0.000 2.183 47 D HA -0.004 4.637 4.640 0.001 0.000 0.203 47 D C -0.511 175.586 176.300 -0.338 0.000 0.969 47 D CA 1.922 55.847 54.000 -0.126 0.000 0.842 47 D CB 0.048 40.764 40.800 -0.140 0.000 0.957 47 D HN 0.647 nan 8.370 nan 0.000 0.484 48 Y N -1.057 119.304 120.300 0.101 0.000 2.425 48 Y HA 0.393 4.944 4.550 0.001 0.000 0.344 48 Y C -0.808 175.177 175.900 0.141 0.000 0.969 48 Y CA -1.124 57.039 58.100 0.105 0.000 1.052 48 Y CB 1.615 40.112 38.460 0.062 0.000 1.215 48 Y HN -0.303 nan 8.280 nan 0.000 0.451 49 F N 4.492 124.543 119.950 0.169 0.000 2.449 49 F HA 0.681 5.208 4.527 0.001 0.000 0.342 49 F C -0.982 174.889 175.800 0.119 0.000 1.127 49 F CA -0.963 57.104 58.000 0.112 0.000 0.975 49 F CB 0.689 39.732 39.000 0.071 0.000 1.146 49 F HN 0.325 nan 8.300 nan 0.000 0.444 50 I N 5.361 125.852 120.570 -0.131 0.000 2.362 50 I HA 0.237 4.408 4.170 0.001 0.000 0.289 50 I C -0.325 175.799 176.117 0.012 0.000 0.994 50 I CA -0.547 60.762 61.300 0.015 0.000 1.158 50 I CB 1.710 39.703 38.000 -0.011 0.000 1.315 50 I HN 0.538 nan 8.210 nan 0.000 0.451 51 E N 6.608 126.914 120.200 0.178 0.000 2.110 51 E HA 0.219 4.569 4.350 0.001 0.000 0.300 51 E C -0.703 175.980 176.600 0.137 0.000 1.278 51 E CA 0.039 56.566 56.400 0.212 0.000 1.365 51 E CB 0.207 30.049 29.700 0.236 0.000 1.283 51 E HN 0.507 nan 8.360 nan 0.000 0.490 52 E N 0.632 120.906 120.200 0.124 0.000 2.366 52 E HA 0.099 4.450 4.350 0.001 0.000 0.278 52 E C 0.157 176.909 176.600 0.253 0.000 0.923 52 E CA -0.496 55.988 56.400 0.140 0.000 0.761 52 E CB 1.856 31.595 29.700 0.065 0.000 1.231 52 E HN 0.023 nan 8.360 nan 0.000 0.443 53 K N 1.359 121.935 120.400 0.294 0.000 2.063 53 K HA -0.156 4.165 4.320 0.001 0.000 0.208 53 K C 0.083 177.058 176.600 0.626 0.000 1.048 53 K CA 1.625 58.190 56.287 0.464 0.000 0.928 53 K CB 0.146 32.847 32.500 0.335 0.000 0.713 53 K HN 0.452 nan 8.250 nan 0.000 0.442 54 Y N 0.640 121.065 120.300 0.208 0.000 2.379 54 Y HA 0.289 4.839 4.550 0.001 0.000 0.342 54 Y C -2.808 173.041 175.900 -0.085 0.000 1.126 54 Y CA -2.890 55.235 58.100 0.040 0.000 1.310 54 Y CB 1.434 39.954 38.460 0.100 0.000 1.115 54 Y HN -0.012 nan 8.280 nan 0.000 0.505 55 P HA 0.166 nan 4.420 nan 0.000 0.238 55 P C 0.532 177.448 177.300 -0.641 0.000 1.794 55 P CA 0.269 63.103 63.100 -0.444 0.000 1.088 55 P CB 0.946 32.479 31.700 -0.278 0.000 1.923 56 E N 2.052 121.735 120.200 -0.862 0.000 2.038 56 E HA -0.245 4.105 4.350 0.001 0.000 0.195 56 E C 1.650 178.044 176.600 -0.344 0.000 1.000 56 E CA 1.220 57.170 56.400 -0.750 0.000 0.803 56 E CB 0.067 29.425 29.700 -0.571 0.000 0.750 56 E HN 0.417 nan 8.360 nan 0.000 0.448 57 E N 0.238 120.290 120.200 -0.247 0.000 2.031 57 E HA -0.266 4.085 4.350 0.001 0.000 0.193 57 E C 2.099 178.614 176.600 -0.143 0.000 0.994 57 E CA 1.400 57.711 56.400 -0.149 0.000 0.800 57 E CB -0.063 29.573 29.700 -0.107 0.000 0.752 57 E HN 0.297 nan 8.360 nan 0.000 0.447 58 E N 0.205 120.307 120.200 -0.163 0.000 2.106 58 E HA -0.178 4.172 4.350 0.001 0.000 0.192 58 E C 2.342 178.838 176.600 -0.173 0.000 0.984 58 E CA 0.662 56.973 56.400 -0.149 0.000 0.806 58 E CB -0.018 29.602 29.700 -0.134 0.000 0.750 58 E HN 0.279 nan 8.360 nan 0.000 0.458 59 L N 0.567 121.661 121.223 -0.215 0.000 2.042 59 L HA -0.229 4.112 4.340 0.001 0.000 0.210 59 L C 2.579 179.378 176.870 -0.119 0.000 1.076 59 L CA 0.980 55.706 54.840 -0.189 0.000 0.749 59 L CB -0.393 41.519 42.059 -0.245 0.000 0.893 59 L HN 0.250 nan 8.230 nan 0.000 0.432 60 L N -0.446 120.714 121.223 -0.105 0.000 2.046 60 L HA -0.212 4.128 4.340 0.001 0.000 0.208 60 L C 2.347 179.182 176.870 -0.057 0.000 1.077 60 L CA 1.005 55.811 54.840 -0.057 0.000 0.747 60 L CB -0.659 41.373 42.059 -0.046 0.000 0.896 60 L HN 0.349 nan 8.230 nan 0.000 0.432 61 N N 0.230 118.883 118.700 -0.078 0.000 2.223 61 N HA -0.125 4.616 4.740 0.001 0.000 0.185 61 N C 1.654 177.112 175.510 -0.087 0.000 1.016 61 N CA 1.190 54.196 53.050 -0.072 0.000 0.863 61 N CB -0.176 38.265 38.487 -0.077 0.000 0.983 61 N HN 0.333 nan 8.380 nan 0.000 0.429 62 L N 0.486 121.634 121.223 -0.124 0.000 2.611 62 L HA 0.147 4.488 4.340 0.001 0.000 0.229 62 L C -0.140 176.679 176.870 -0.085 0.000 1.137 62 L CA -0.036 54.708 54.840 -0.160 0.000 0.901 62 L CB -0.284 41.599 42.059 -0.292 0.000 1.098 62 L HN 0.097 nan 8.230 nan 0.000 0.456 63 N N 0.534 119.208 118.700 -0.045 0.000 2.738 63 N HA -0.159 4.582 4.740 0.001 0.000 0.249 63 N C 0.143 175.663 175.510 0.017 0.000 1.047 63 N CA 0.844 53.893 53.050 -0.001 0.000 0.707 63 N CB -0.910 37.588 38.487 0.017 0.000 0.937 63 N HN 0.374 nan 8.380 nan 0.000 0.545 64 A N -0.261 122.558 122.820 -0.001 0.000 2.340 64 A HA 0.595 4.915 4.320 0.001 0.000 0.268 64 A C 0.534 178.146 177.584 0.047 0.000 1.100 64 A CA -0.249 51.797 52.037 0.015 0.000 0.803 64 A CB 1.112 20.104 19.000 -0.013 0.000 1.043 64 A HN 0.090 nan 8.150 nan 0.000 0.488 65 V N 2.962 122.903 119.914 0.045 0.000 2.448 65 V HA 0.291 4.412 4.120 0.001 0.000 0.295 65 V C -0.169 175.945 176.094 0.033 0.000 1.025 65 V CA -0.552 61.785 62.300 0.061 0.000 0.859 65 V CB 1.687 33.542 31.823 0.053 0.000 0.988 65 V HN 0.638 nan 8.190 nan 0.000 0.431 66 V N 6.004 125.953 119.914 0.058 0.000 2.432 66 V HA 0.228 4.349 4.120 0.001 0.000 0.271 66 V C 0.146 176.167 176.094 -0.122 0.000 1.046 66 V CA -0.320 61.973 62.300 -0.012 0.000 0.945 66 V CB 1.571 33.401 31.823 0.012 0.000 0.992 66 V HN 0.618 nan 8.190 nan 0.000 0.471 67 V N 9.253 129.076 119.914 -0.151 0.000 2.389 67 V HA 0.251 4.372 4.120 0.001 0.000 0.264 67 V C -1.872 174.064 176.094 -0.264 0.000 1.049 67 V CA -1.637 60.573 62.300 -0.150 0.000 0.932 67 V CB 1.247 32.994 31.823 -0.127 0.000 1.011 67 V HN 0.748 nan 8.190 nan 0.000 0.475 68 P HA 0.192 nan 4.420 nan 0.000 0.271 68 P C 0.098 177.338 177.300 -0.101 0.000 1.220 68 P CA 0.084 63.009 63.100 -0.292 0.000 0.768 68 P CB 0.791 32.377 31.700 -0.189 0.000 0.848 69 T N -0.337 114.178 114.554 -0.064 0.000 2.888 69 T HA 0.430 4.780 4.350 0.001 0.000 0.283 69 T C 1.688 176.324 174.700 -0.108 0.000 1.013 69 T CA -0.029 62.068 62.100 -0.005 0.000 0.938 69 T CB 0.196 69.116 68.868 0.086 0.000 1.298 69 T HN 0.338 nan 8.240 nan 0.000 0.580 70 G N 0.813 109.277 108.800 -0.560 0.000 2.552 70 G HA2 -0.191 3.770 3.960 0.001 0.000 0.216 70 G HA3 -0.191 3.770 3.960 0.001 0.000 0.216 70 G C 1.627 176.419 174.900 -0.179 0.000 1.240 70 G CA 1.120 45.746 45.100 -0.789 0.000 0.796 70 G HN 1.058 nan 8.290 nan 0.000 0.568 71 S N -0.063 115.639 115.700 0.002 0.000 2.701 71 S HA 0.144 4.614 4.470 0.001 0.000 0.220 71 S C 1.739 176.378 174.600 0.065 0.000 0.954 71 S CA 0.355 58.625 58.200 0.117 0.000 0.936 71 S CB -0.299 63.088 63.200 0.312 0.000 0.777 71 S HN 0.297 nan 8.310 nan 0.000 0.518 72 F N 2.655 122.512 119.950 -0.155 0.000 2.075 72 F HA -0.043 4.485 4.527 0.002 0.000 0.297 72 F C 2.006 177.706 175.800 -0.165 0.000 1.113 72 F CA 1.332 59.164 58.000 -0.281 0.000 1.218 72 F CB -0.670 38.272 39.000 -0.097 0.000 0.984 72 F HN 0.145 nan 8.300 nan 0.000 0.472 73 V N 0.673 120.453 119.914 -0.224 0.000 2.427 73 V HA -0.239 3.882 4.120 0.001 0.000 0.248 73 V C 2.771 178.731 176.094 -0.224 0.000 1.051 73 V CA 1.577 63.705 62.300 -0.287 0.000 1.048 73 V CB -1.669 30.100 31.823 -0.090 0.000 0.666 73 V HN 0.497 nan 8.190 nan 0.000 0.456 74 A N -0.934 121.794 122.820 -0.152 0.000 1.877 74 A HA -0.248 4.073 4.320 0.001 0.000 0.216 74 A C 2.167 179.615 177.584 -0.226 0.000 1.186 74 A CA 1.869 53.808 52.037 -0.163 0.000 0.620 74 A CB -0.737 18.175 19.000 -0.148 0.000 0.822 74 A HN 0.654 nan 8.150 nan 0.000 0.443 75 H N -1.328 117.608 119.070 -0.223 0.000 2.333 75 H HA 0.002 4.559 4.556 0.001 0.000 0.302 75 H C 2.007 177.219 175.328 -0.192 0.000 1.075 75 H CA 1.710 57.640 56.048 -0.197 0.000 1.348 75 H CB -0.095 29.485 29.762 -0.303 0.000 1.393 75 H HN 0.360 nan 8.280 nan 0.000 0.509 76 L N -0.197 120.901 121.223 -0.208 0.000 2.131 76 L HA 0.082 4.423 4.340 0.001 0.000 0.206 76 L C 0.943 177.699 176.870 -0.190 0.000 1.087 76 L CA 1.192 55.893 54.840 -0.232 0.000 0.767 76 L CB -0.265 41.495 42.059 -0.499 0.000 0.917 76 L HN 0.442 nan 8.230 nan 0.000 0.441 77 G N -1.076 107.600 108.800 -0.207 0.000 2.785 77 G HA2 -0.225 3.736 3.960 0.001 0.000 0.686 77 G HA3 -0.225 3.736 3.960 0.001 0.000 0.686 77 G C 0.534 175.325 174.900 -0.181 0.000 1.155 77 G CA -0.111 44.897 45.100 -0.154 0.000 0.760 77 G HN 0.163 nan 8.290 nan 0.000 0.624 78 I N 0.413 120.900 120.570 -0.139 0.000 2.208 78 I HA -0.144 4.027 4.170 0.001 0.000 0.245 78 I C 2.464 178.500 176.117 -0.134 0.000 1.097 78 I CA 2.462 63.682 61.300 -0.134 0.000 1.363 78 I CB -0.035 37.909 38.000 -0.094 0.000 1.051 78 I HN 0.875 nan 8.210 nan 0.000 0.413 79 E N 0.739 120.875 120.200 -0.108 0.000 2.058 79 E HA -0.293 4.058 4.350 0.001 0.000 0.194 79 E C 2.316 178.854 176.600 -0.104 0.000 0.997 79 E CA 1.752 58.097 56.400 -0.091 0.000 0.801 79 E CB -0.260 29.400 29.700 -0.067 0.000 0.746 79 E HN 0.597 nan 8.360 nan 0.000 0.450 80 L N 0.397 121.547 121.223 -0.122 0.000 2.093 80 L HA -0.153 4.188 4.340 0.001 0.000 0.208 80 L C 2.465 179.208 176.870 -0.212 0.000 1.085 80 L CA 0.715 55.473 54.840 -0.136 0.000 0.755 80 L CB 0.010 41.989 42.059 -0.135 0.000 0.904 80 L HN 0.035 nan 8.230 nan 0.000 0.435 81 V N -0.488 119.269 119.914 -0.262 0.000 2.358 81 V HA -0.274 3.846 4.120 0.001 0.000 0.246 81 V C 2.277 178.254 176.094 -0.196 0.000 1.047 81 V CA 1.916 64.058 62.300 -0.262 0.000 1.035 81 V CB -0.538 31.117 31.823 -0.280 0.000 0.658 81 V HN 0.464 nan 8.190 nan 0.000 0.452 82 E N 0.371 120.464 120.200 -0.179 0.000 2.204 82 E HA -0.210 4.141 4.350 0.001 0.000 0.195 82 E C 1.612 178.151 176.600 -0.103 0.000 0.990 82 E CA 1.581 57.888 56.400 -0.155 0.000 0.821 82 E CB -0.174 29.451 29.700 -0.125 0.000 0.750 82 E HN 0.716 nan 8.360 nan 0.000 0.477 83 N N 0.150 118.802 118.700 -0.079 0.000 2.254 83 N HA 0.079 4.820 4.740 0.001 0.000 0.190 83 N C 0.170 175.683 175.510 0.006 0.000 1.107 83 N CA -0.246 52.785 53.050 -0.033 0.000 0.869 83 N CB 0.172 38.646 38.487 -0.023 0.000 0.983 83 N HN 0.145 nan 8.380 nan 0.000 0.487 84 M N 0.098 119.691 119.600 -0.011 0.000 2.245 84 M HA 0.051 4.531 4.480 0.001 0.000 0.335 84 M C 0.248 176.628 176.300 0.133 0.000 1.155 84 M CA 0.681 56.029 55.300 0.081 0.000 1.055 84 M CB 0.814 33.392 32.600 -0.037 0.000 1.670 84 M HN -0.102 nan 8.290 nan 0.000 0.447 85 K N 2.318 122.831 120.400 0.189 0.000 2.314 85 K HA 0.190 4.511 4.320 0.001 0.000 0.198 85 K C 0.025 176.712 176.600 0.146 0.000 1.045 85 K CA 0.112 56.479 56.287 0.132 0.000 0.988 85 K CB 0.202 32.759 32.500 0.095 0.000 0.783 85 K HN 0.629 nan 8.250 nan 0.000 0.484 86 V N 4.314 124.356 119.914 0.215 0.000 2.572 86 V HA 0.046 4.166 4.120 0.001 0.000 0.291 86 V C -2.197 174.023 176.094 0.210 0.000 1.039 86 V CA -1.566 60.850 62.300 0.193 0.000 1.055 86 V CB 0.388 32.354 31.823 0.238 0.000 0.969 86 V HN 0.067 nan 8.190 nan 0.000 0.482 87 P HA 0.069 nan 4.420 nan 0.000 0.267 87 P C -1.197 176.269 177.300 0.277 0.000 1.200 87 P CA 0.231 63.458 63.100 0.212 0.000 0.772 87 P CB 0.174 31.978 31.700 0.173 0.000 0.855 88 Y N 3.116 123.512 120.300 0.160 0.000 2.338 88 Y HA 0.472 5.023 4.550 0.002 0.000 0.333 88 Y C -0.995 175.032 175.900 0.210 0.000 0.968 88 Y CA -1.528 56.670 58.100 0.164 0.000 1.123 88 Y CB 0.736 39.274 38.460 0.130 0.000 1.165 88 Y HN 0.185 nan 8.280 nan 0.000 0.452 89 F N 6.866 126.746 119.950 -0.117 0.000 2.494 89 F HA 0.539 5.067 4.527 0.002 0.000 0.369 89 F C 0.470 176.232 175.800 -0.064 0.000 1.098 89 F CA 1.271 59.272 58.000 0.001 0.000 1.154 89 F CB -0.276 38.705 39.000 -0.031 0.000 1.103 89 F HN 0.803 nan 8.300 nan 0.000 0.549 90 G N 4.411 112.977 108.800 -0.389 0.000 2.343 90 G HA2 -0.078 3.883 3.960 0.001 0.000 0.562 90 G HA3 -0.078 3.883 3.960 0.001 0.000 0.562 90 G C -1.742 172.858 174.900 -0.499 0.000 1.269 90 G CA -1.033 43.620 45.100 -0.746 0.000 1.011 90 G HN 0.815 nan 8.290 nan 0.000 0.498 91 N N 0.311 118.459 118.700 -0.920 0.000 2.457 91 N HA 0.364 5.105 4.740 0.001 0.000 0.250 91 N C 1.224 176.531 175.510 -0.338 0.000 0.982 91 N CA -0.543 52.114 53.050 -0.656 0.000 0.941 91 N CB 1.231 39.157 38.487 -0.935 0.000 1.120 91 N HN 0.577 nan 8.380 nan 0.000 0.505 92 K N 2.252 122.445 120.400 -0.345 0.000 2.283 92 K HA -0.015 4.306 4.320 0.001 0.000 0.202 92 K C 1.159 177.616 176.600 -0.237 0.000 1.048 92 K CA 0.729 56.748 56.287 -0.447 0.000 0.948 92 K CB 0.298 32.476 32.500 -0.537 0.000 0.742 92 K HN 0.491 nan 8.250 nan 0.000 0.458 93 R N 0.431 120.825 120.500 -0.177 0.000 2.193 93 R HA -0.067 4.274 4.340 0.001 0.000 0.229 93 R C 2.061 178.336 176.300 -0.041 0.000 1.110 93 R CA 0.689 56.733 56.100 -0.093 0.000 0.988 93 R CB -0.219 30.029 30.300 -0.087 0.000 0.871 93 R HN -0.012 nan 8.270 nan 0.000 0.458 94 V N 1.416 121.252 119.914 -0.130 0.000 2.626 94 V HA -0.195 3.925 4.120 0.001 0.000 0.252 94 V C 2.166 178.305 176.094 0.074 0.000 1.067 94 V CA 1.410 63.654 62.300 -0.092 0.000 1.081 94 V CB -0.404 31.340 31.823 -0.132 0.000 0.686 94 V HN 0.296 nan 8.190 nan 0.000 0.468 95 L N -0.495 120.739 121.223 0.019 0.000 2.079 95 L HA -0.180 4.161 4.340 0.001 0.000 0.210 95 L C 2.737 179.628 176.870 0.035 0.000 1.081 95 L CA 1.645 56.502 54.840 0.029 0.000 0.752 95 L CB -0.610 41.427 42.059 -0.037 0.000 0.896 95 L HN 0.243 nan 8.230 nan 0.000 0.433 96 R N -1.186 119.321 120.500 0.011 0.000 2.119 96 R HA -0.115 4.226 4.340 0.001 0.000 0.222 96 R C 2.069 178.316 176.300 -0.088 0.000 1.088 96 R CA 1.196 57.253 56.100 -0.072 0.000 0.984 96 R CB -0.252 29.954 30.300 -0.157 0.000 0.884 96 R HN 0.364 nan 8.270 nan 0.000 0.447 97 W N 1.847 123.106 121.300 -0.069 0.000 2.425 97 W HA -0.116 4.545 4.660 0.002 0.000 0.277 97 W C 2.001 178.605 176.519 0.142 0.000 1.231 97 W CA 1.123 58.456 57.345 -0.020 0.000 1.248 97 W CB 0.086 29.419 29.460 -0.212 0.000 1.117 97 W HN 0.260 nan 8.180 nan 0.000 0.568 98 E N -0.687 119.713 120.200 0.334 0.000 2.400 98 E HA -0.037 4.314 4.350 0.001 0.000 0.195 98 E C 1.828 178.500 176.600 0.119 0.000 1.012 98 E CA 1.098 57.652 56.400 0.256 0.000 0.875 98 E CB -0.449 29.399 29.700 0.247 0.000 0.859 98 E HN 0.126 nan 8.360 nan 0.000 0.498 99 S N -0.006 115.732 115.700 0.063 0.000 2.528 99 S HA -0.026 4.445 4.470 0.001 0.000 0.219 99 S C 0.170 174.745 174.600 -0.043 0.000 0.985 99 S CA 0.151 58.353 58.200 0.005 0.000 0.914 99 S CB -0.076 63.116 63.200 -0.013 0.000 0.776 99 S HN 0.211 nan 8.310 nan 0.000 0.526 100 D N 0.478 120.852 120.400 -0.042 0.000 2.344 100 D HA 0.396 5.037 4.640 0.001 0.000 0.239 100 D C 1.054 177.321 176.300 -0.054 0.000 1.064 100 D CA -0.713 53.232 54.000 -0.091 0.000 0.829 100 D CB 1.098 41.812 40.800 -0.143 0.000 1.129 100 D HN -0.072 nan 8.370 nan 0.000 0.506 101 R N 2.486 122.938 120.500 -0.079 0.000 2.120 101 R HA -0.108 4.232 4.340 0.001 0.000 0.234 101 R C 1.045 177.319 176.300 -0.043 0.000 1.123 101 R CA 0.879 56.945 56.100 -0.057 0.000 0.975 101 R CB -0.086 30.161 30.300 -0.088 0.000 0.866 101 R HN 0.480 nan 8.270 nan 0.000 0.446 102 N N 0.504 119.166 118.700 -0.065 0.000 2.171 102 N HA -0.097 4.644 4.740 0.001 0.000 0.184 102 N C 1.613 177.105 175.510 -0.029 0.000 1.021 102 N CA 0.848 53.864 53.050 -0.057 0.000 0.854 102 N CB -0.189 38.250 38.487 -0.080 0.000 0.994 102 N HN 0.034 nan 8.380 nan 0.000 0.426 103 L N 1.890 123.071 121.223 -0.070 0.000 2.093 103 L HA -0.028 4.313 4.340 0.001 0.000 0.208 103 L C 2.154 179.205 176.870 0.302 0.000 1.085 103 L CA 1.363 56.172 54.840 -0.053 0.000 0.755 103 L CB -0.917 40.893 42.059 -0.415 0.000 0.904 103 L HN 0.151 nan 8.230 nan 0.000 0.435 104 E N -0.504 119.835 120.200 0.232 0.000 2.070 104 E HA -0.276 4.075 4.350 0.001 0.000 0.197 104 E C 2.367 179.077 176.600 0.184 0.000 1.004 104 E CA 1.237 57.793 56.400 0.259 0.000 0.805 104 E CB -0.119 29.648 29.700 0.112 0.000 0.744 104 E HN 0.390 nan 8.360 nan 0.000 0.451 105 R N 1.014 121.573 120.500 0.097 0.000 2.075 105 R HA -0.114 4.227 4.340 0.001 0.000 0.232 105 R C 2.410 178.764 176.300 0.090 0.000 1.126 105 R CA 1.597 57.723 56.100 0.044 0.000 0.963 105 R CB -0.062 30.233 30.300 -0.009 0.000 0.858 105 R HN -0.031 nan 8.270 nan 0.000 0.435 106 K N -0.352 120.139 120.400 0.153 0.000 2.057 106 K HA -0.210 4.111 4.320 0.001 0.000 0.207 106 K C 1.894 178.661 176.600 0.279 0.000 1.049 106 K CA 1.517 57.920 56.287 0.194 0.000 0.931 106 K CB -0.328 32.305 32.500 0.222 0.000 0.714 106 K HN 0.246 nan 8.250 nan 0.000 0.440 107 W N 1.836 123.220 121.300 0.141 0.000 2.354 107 W HA -0.176 4.485 4.660 0.001 0.000 0.315 107 W C 1.635 178.112 176.519 -0.069 0.000 1.206 107 W CA 1.255 58.597 57.345 -0.005 0.000 1.290 107 W CB -0.902 28.563 29.460 0.007 0.000 1.152 107 W HN 0.064 nan 8.180 nan 0.000 0.489 108 L N 0.816 122.085 121.223 0.078 0.000 2.012 108 L HA -0.277 4.064 4.340 0.001 0.000 0.210 108 L C 2.756 179.593 176.870 -0.055 0.000 1.073 108 L CA 1.656 56.429 54.840 -0.112 0.000 0.748 108 L CB -0.929 41.038 42.059 -0.153 0.000 0.891 108 L HN -0.169 nan 8.230 nan 0.000 0.431 109 K N 0.228 120.623 120.400 -0.009 0.000 2.063 109 K HA -0.243 4.078 4.320 0.001 0.000 0.208 109 K C 2.111 178.710 176.600 -0.001 0.000 1.048 109 K CA 1.395 57.673 56.287 -0.014 0.000 0.928 109 K CB -0.248 32.251 32.500 -0.002 0.000 0.713 109 K HN 0.273 nan 8.250 nan 0.000 0.442 110 K N 0.621 121.042 120.400 0.035 0.000 2.155 110 K HA -0.026 4.295 4.320 0.001 0.000 0.203 110 K C 1.676 178.282 176.600 0.009 0.000 1.052 110 K CA 0.937 57.239 56.287 0.024 0.000 0.948 110 K CB 0.039 32.560 32.500 0.035 0.000 0.728 110 K HN 0.070 nan 8.250 nan 0.000 0.448 111 A N 0.414 123.242 122.820 0.013 0.000 2.238 111 A HA 0.185 4.506 4.320 0.001 0.000 0.208 111 A C 1.016 178.570 177.584 -0.051 0.000 1.177 111 A CA 0.656 52.677 52.037 -0.026 0.000 0.804 111 A CB -0.445 18.514 19.000 -0.068 0.000 0.823 111 A HN 0.472 nan 8.150 nan 0.000 0.482 112 G N -0.108 108.664 108.800 -0.046 0.000 2.295 112 G HA2 -0.187 3.773 3.960 0.001 0.000 0.287 112 G HA3 -0.187 3.773 3.960 0.001 0.000 0.287 112 G C -0.177 174.681 174.900 -0.071 0.000 1.055 112 G CA 0.334 45.404 45.100 -0.050 0.000 0.922 112 G HN 0.357 nan 8.290 nan 0.000 0.503 113 I N 0.511 121.019 120.570 -0.103 0.000 2.377 113 I HA 0.362 4.532 4.170 0.001 0.000 0.293 113 I C 1.056 177.070 176.117 -0.171 0.000 0.987 113 I CA -1.176 60.033 61.300 -0.152 0.000 1.185 113 I CB 1.278 39.153 38.000 -0.210 0.000 1.341 113 I HN 0.116 nan 8.210 nan 0.000 0.455 114 R N 4.780 125.164 120.500 -0.193 0.000 2.504 114 R HA 0.219 4.560 4.340 0.001 0.000 0.291 114 R C -0.350 175.799 176.300 -0.251 0.000 0.974 114 R CA 0.061 56.040 56.100 -0.202 0.000 1.077 114 R CB 0.228 30.396 30.300 -0.220 0.000 0.926 114 R HN 0.553 nan 8.270 nan 0.000 0.407 115 V N 0.751 120.555 119.914 -0.183 0.000 2.962 115 V HA 0.595 4.716 4.120 0.001 0.000 0.313 115 V C -2.498 173.525 176.094 -0.119 0.000 1.099 115 V CA -2.773 59.430 62.300 -0.162 0.000 0.971 115 V CB 1.947 33.690 31.823 -0.133 0.000 1.028 115 V HN 0.520 nan 8.190 nan 0.000 0.430 116 P HA 0.295 nan 4.420 nan 0.000 0.274 116 P C -0.408 176.807 177.300 -0.140 0.000 1.231 116 P CA -0.219 62.837 63.100 -0.072 0.000 0.790 116 P CB 0.478 32.161 31.700 -0.028 0.000 0.951 117 E N 0.764 120.857 120.200 -0.179 0.000 2.413 117 E HA 0.174 4.525 4.350 0.001 0.000 0.263 117 E C -0.923 175.402 176.600 -0.458 0.000 1.015 117 E CA -0.191 56.015 56.400 -0.323 0.000 0.916 117 E CB 0.437 29.913 29.700 -0.373 0.000 0.947 117 E HN 0.084 nan 8.360 nan 0.000 0.440 118 V N 4.657 124.268 119.914 -0.506 0.000 2.628 118 V HA 0.294 4.414 4.120 0.001 0.000 0.306 118 V C -1.264 174.476 176.094 -0.590 0.000 1.045 118 V CA -0.573 61.459 62.300 -0.445 0.000 0.905 118 V CB 1.323 33.002 31.823 -0.241 0.000 0.997 118 V HN 0.566 nan 8.190 nan 0.000 0.436 119 Y N 2.579 122.791 120.300 -0.147 0.000 2.328 119 Y HA 0.436 4.987 4.550 0.001 0.000 0.333 119 Y C 1.139 176.938 175.900 -0.168 0.000 0.958 119 Y CA -0.778 57.226 58.100 -0.159 0.000 1.167 119 Y CB 1.594 39.931 38.460 -0.205 0.000 1.151 119 Y HN 0.608 nan 8.280 nan 0.000 0.470 120 E N 0.770 120.973 120.200 0.006 0.000 2.076 120 E HA -0.097 4.254 4.350 0.001 0.000 0.190 120 E C -0.217 176.363 176.600 -0.035 0.000 0.979 120 E CA 0.854 57.240 56.400 -0.024 0.000 0.807 120 E CB 0.232 29.922 29.700 -0.016 0.000 0.761 120 E HN 0.535 nan 8.360 nan 0.000 0.454 121 D N 0.271 120.658 120.400 -0.022 0.000 2.349 121 D HA 0.155 4.795 4.640 0.001 0.000 0.232 121 D C -1.982 174.219 176.300 -0.164 0.000 1.071 121 D CA -2.648 51.328 54.000 -0.041 0.000 0.832 121 D CB 1.811 42.618 40.800 0.013 0.000 1.086 121 D HN -0.298 nan 8.370 nan 0.000 0.504 122 P HA -0.105 nan 4.420 nan 0.000 0.218 122 P C 0.452 177.543 177.300 -0.348 0.000 1.146 122 P CA 0.805 63.507 63.100 -0.664 0.000 0.813 122 P CB 0.351 31.358 31.700 -1.155 0.000 0.778 123 D N -0.834 119.519 120.400 -0.078 0.000 2.263 123 D HA -0.116 4.524 4.640 0.001 0.000 0.208 123 D C 0.972 177.222 176.300 -0.084 0.000 0.971 123 D CA 1.036 55.036 54.000 -0.001 0.000 0.867 123 D CB -0.603 40.246 40.800 0.082 0.000 0.929 123 D HN 0.212 nan 8.370 nan 0.000 0.492 124 D N -0.053 120.267 120.400 -0.133 0.000 2.340 124 D HA 0.057 4.698 4.640 0.001 0.000 0.220 124 D C 0.544 176.607 176.300 -0.395 0.000 1.039 124 D CA -0.079 53.844 54.000 -0.129 0.000 0.866 124 D CB 0.203 41.018 40.800 0.025 0.000 0.913 124 D HN 0.283 nan 8.370 nan 0.000 0.523 125 I N 1.296 121.517 120.570 -0.581 0.000 2.581 125 I HA -0.037 4.134 4.170 0.001 0.000 0.285 125 I C 1.159 177.011 176.117 -0.442 0.000 1.129 125 I CA 0.573 61.369 61.300 -0.841 0.000 1.397 125 I CB 0.561 38.185 38.000 -0.627 0.000 1.399 125 I HN -0.177 nan 8.210 nan 0.000 0.537 126 E N 5.622 125.594 120.200 -0.380 0.000 2.514 126 E HA 0.104 4.455 4.350 0.001 0.000 0.215 126 E C -0.317 176.243 176.600 -0.067 0.000 0.946 126 E CA -0.023 56.295 56.400 -0.136 0.000 1.038 126 E CB 0.638 30.310 29.700 -0.045 0.000 1.069 126 E HN 0.572 nan 8.360 nan 0.000 0.503 127 K N 0.275 120.634 120.400 -0.068 0.000 2.512 127 K HA 0.517 4.838 4.320 0.001 0.000 0.263 127 K C -3.134 173.461 176.600 -0.008 0.000 0.966 127 K CA -2.434 53.853 56.287 -0.000 0.000 0.851 127 K CB 1.354 33.893 32.500 0.065 0.000 1.395 127 K HN -0.341 nan 8.250 nan 0.000 0.440 128 P HA -0.081 nan 4.420 nan 0.000 0.264 128 P C -0.543 176.793 177.300 0.060 0.000 1.183 128 P CA -0.321 62.785 63.100 0.011 0.000 0.763 128 P CB 0.521 32.218 31.700 -0.005 0.000 0.807 129 V N 1.771 121.701 119.914 0.027 0.000 2.960 129 V HA 0.624 4.745 4.120 0.001 0.000 0.315 129 V C -0.436 175.665 176.094 0.011 0.000 1.087 129 V CA -1.142 61.182 62.300 0.039 0.000 0.982 129 V CB 2.289 34.101 31.823 -0.018 0.000 1.039 129 V HN 0.415 nan 8.190 nan 0.000 0.437 130 I N 2.133 122.679 120.570 -0.039 0.000 2.404 130 I HA 0.669 4.840 4.170 0.001 0.000 0.293 130 I C -0.916 174.973 176.117 -0.379 0.000 0.992 130 I CA -0.810 60.390 61.300 -0.166 0.000 1.149 130 I CB 1.796 39.724 38.000 -0.120 0.000 1.315 130 I HN 0.612 nan 8.210 nan 0.000 0.446 131 V N 7.514 127.068 119.914 -0.601 0.000 2.398 131 V HA 0.397 4.518 4.120 0.001 0.000 0.286 131 V C -0.389 175.221 176.094 -0.807 0.000 1.026 131 V CA -0.647 61.229 62.300 -0.706 0.000 0.868 131 V CB 1.437 32.602 31.823 -1.097 0.000 0.982 131 V HN 0.618 nan 8.190 nan 0.000 0.443 132 K N 6.073 126.088 120.400 -0.643 0.000 2.521 132 K HA 0.452 4.773 4.320 0.001 0.000 0.248 132 K C -2.820 173.644 176.600 -0.225 0.000 0.978 132 K CA -1.675 54.197 56.287 -0.691 0.000 0.947 132 K CB 1.904 33.967 32.500 -0.729 0.000 1.165 132 K HN 0.375 nan 8.250 nan 0.000 0.445 133 P HA -0.100 nan 4.420 nan 0.000 0.271 133 P C -0.508 176.872 177.300 0.132 0.000 1.233 133 P CA -0.252 62.905 63.100 0.096 0.000 0.789 133 P CB 0.363 32.167 31.700 0.174 0.000 0.951 134 H N 2.093 121.195 119.070 0.053 0.000 3.188 134 H HA -0.170 4.387 4.556 0.001 0.000 0.255 134 H C 1.172 176.531 175.328 0.052 0.000 0.815 134 H CA 1.721 57.794 56.048 0.040 0.000 1.436 134 H CB -0.663 29.120 29.762 0.035 0.000 1.378 134 H HN 0.793 nan 8.280 nan 0.000 0.510 135 G N 4.046 112.708 108.800 -0.230 0.000 2.410 135 G HA2 -0.213 3.747 3.960 0.001 0.000 0.286 135 G HA3 -0.213 3.747 3.960 0.001 0.000 0.286 135 G C 0.572 175.501 174.900 0.049 0.000 0.884 135 G CA 0.508 45.539 45.100 -0.115 0.000 1.130 135 G HN 0.963 nan 8.290 nan 0.000 0.492 136 A N 0.227 123.118 122.820 0.120 0.000 2.477 136 A HA 0.560 4.881 4.320 0.001 0.000 0.246 136 A C 0.831 178.447 177.584 0.054 0.000 1.078 136 A CA 0.392 52.507 52.037 0.129 0.000 0.770 136 A CB 0.351 19.494 19.000 0.238 0.000 1.011 136 A HN 0.887 nan 8.150 nan 0.000 0.494 137 K N 2.081 122.495 120.400 0.024 0.000 2.185 137 K HA 0.595 4.915 4.320 0.001 0.000 0.269 137 K C 0.566 177.146 176.600 -0.033 0.000 0.987 137 K CA -0.151 56.139 56.287 0.004 0.000 0.865 137 K CB 1.188 33.700 32.500 0.019 0.000 1.090 137 K HN 1.652 nan 8.250 nan 0.000 0.450 138 G N 1.905 110.677 108.800 -0.047 0.000 2.176 138 G HA2 -0.192 3.769 3.960 0.001 0.000 0.252 138 G HA3 -0.192 3.769 3.960 0.001 0.000 0.252 138 G C 0.745 175.538 174.900 -0.178 0.000 1.024 138 G CA 0.181 45.247 45.100 -0.057 0.000 0.755 138 G HN 1.510 nan 8.290 nan 0.000 0.507 139 G N -0.526 107.996 108.800 -0.464 0.000 2.356 139 G HA2 -0.125 3.836 3.960 0.001 0.000 0.296 139 G HA3 -0.125 3.836 3.960 0.001 0.000 0.296 139 G C 0.423 174.864 174.900 -0.765 0.000 1.022 139 G CA 1.380 45.700 45.100 -1.299 0.000 0.961 139 G HN 2.026 nan 8.290 nan 0.000 0.510 140 K N -0.995 119.233 120.400 -0.287 0.000 2.322 140 K HA 0.578 4.899 4.320 0.001 0.000 0.283 140 K C 1.447 178.166 176.600 0.197 0.000 1.042 140 K CA -0.007 56.285 56.287 0.008 0.000 0.958 140 K CB 1.458 33.985 32.500 0.044 0.000 0.984 140 K HN 1.341 nan 8.250 nan 0.000 0.473 141 G N 1.111 110.062 108.800 0.251 0.000 2.234 141 G HA2 -0.291 3.670 3.960 0.001 0.000 0.260 141 G HA3 -0.291 3.670 3.960 0.001 0.000 0.260 141 G C -0.393 174.739 174.900 0.388 0.000 0.987 141 G CA 0.080 45.379 45.100 0.332 0.000 0.625 141 G HN 0.587 nan 8.290 nan 0.000 0.532 142 Y N 0.848 121.199 120.300 0.084 0.000 2.811 142 Y HA 0.439 4.990 4.550 0.001 0.000 0.334 142 Y C 0.903 176.805 175.900 0.003 0.000 1.247 142 Y CA 0.003 58.090 58.100 -0.021 0.000 1.526 142 Y CB -0.284 38.204 38.460 0.046 0.000 1.284 142 Y HN 0.520 nan 8.280 nan 0.000 0.586 143 F N 0.276 120.170 119.950 -0.094 0.000 2.668 143 F HA 0.730 5.257 4.527 0.001 0.000 0.309 143 F C -1.998 173.720 175.800 -0.138 0.000 1.117 143 F CA -1.699 56.144 58.000 -0.262 0.000 0.951 143 F CB 0.810 39.314 39.000 -0.826 0.000 1.323 143 F HN 0.130 nan 8.300 nan 0.000 0.451 144 L N 2.421 123.714 121.223 0.117 0.000 2.379 144 L HA 0.915 5.256 4.340 0.001 0.000 0.269 144 L C -0.126 176.832 176.870 0.147 0.000 1.084 144 L CA -1.078 53.794 54.840 0.054 0.000 0.802 144 L CB 1.516 43.563 42.059 -0.021 0.000 1.175 144 L HN 0.985 nan 8.230 nan 0.000 0.448 145 A N 1.580 124.453 122.820 0.088 0.000 2.488 145 A HA 0.447 4.768 4.320 0.001 0.000 0.298 145 A C 0.046 177.654 177.584 0.040 0.000 1.044 145 A CA -0.736 51.372 52.037 0.119 0.000 0.693 145 A CB 1.638 20.780 19.000 0.238 0.000 1.272 145 A HN 0.850 nan 8.150 nan 0.000 0.402 146 K N 0.490 120.908 120.400 0.031 0.000 2.242 146 K HA 0.191 4.512 4.320 0.001 0.000 0.200 146 K C -0.226 176.360 176.600 -0.023 0.000 1.050 146 K CA 1.071 57.358 56.287 -0.001 0.000 0.981 146 K CB 0.156 32.660 32.500 0.006 0.000 0.795 146 K HN 0.734 nan 8.250 nan 0.000 0.477 147 D N -1.214 119.179 120.400 -0.011 0.000 2.692 147 D HA 0.183 4.823 4.640 0.001 0.000 0.303 147 D C -2.530 173.755 176.300 -0.024 0.000 1.278 147 D CA -1.895 52.081 54.000 -0.040 0.000 0.852 147 D CB 1.055 41.849 40.800 -0.010 0.000 1.375 147 D HN -0.335 nan 8.370 nan 0.000 0.453 148 P HA -0.150 nan 4.420 nan 0.000 0.215 148 P C 1.017 178.399 177.300 0.137 0.000 1.163 148 P CA 1.621 64.705 63.100 -0.025 0.000 0.894 148 P CB 0.274 32.008 31.700 0.057 0.000 0.791 149 E N -0.987 119.342 120.200 0.215 0.000 2.216 149 E HA -0.143 4.208 4.350 0.001 0.000 0.192 149 E C 1.699 178.434 176.600 0.226 0.000 0.988 149 E CA 0.860 57.443 56.400 0.305 0.000 0.834 149 E CB -0.784 29.042 29.700 0.210 0.000 0.772 149 E HN 0.297 nan 8.360 nan 0.000 0.479 150 D N -0.102 120.387 120.400 0.148 0.000 2.149 150 D HA -0.143 4.498 4.640 0.001 0.000 0.201 150 D C 1.741 178.119 176.300 0.130 0.000 0.972 150 D CA 0.445 54.516 54.000 0.118 0.000 0.835 150 D CB -0.162 40.691 40.800 0.088 0.000 0.966 150 D HN 0.100 nan 8.370 nan 0.000 0.476 151 F N -0.437 119.496 119.950 -0.029 0.000 2.095 151 F HA -0.118 4.410 4.527 0.001 0.000 0.298 151 F C 1.736 177.511 175.800 -0.041 0.000 1.104 151 F CA 1.627 59.580 58.000 -0.079 0.000 1.232 151 F CB -0.579 38.217 39.000 -0.341 0.000 0.987 151 F HN 0.042 nan 8.300 nan 0.000 0.475 152 W N 0.566 121.941 121.300 0.126 0.000 2.358 152 W HA -0.163 4.498 4.660 0.001 0.000 0.303 152 W C 2.780 179.245 176.519 -0.091 0.000 1.208 152 W CA 0.938 58.288 57.345 0.008 0.000 1.274 152 W CB -0.479 29.054 29.460 0.121 0.000 1.138 152 W HN -0.128 nan 8.180 nan 0.000 0.515 153 R N 1.722 122.328 120.500 0.177 0.000 2.096 153 R HA -0.182 4.158 4.340 0.001 0.000 0.240 153 R C 1.582 177.859 176.300 -0.037 0.000 1.139 153 R CA 1.865 58.003 56.100 0.064 0.000 0.952 153 R CB -0.612 29.724 30.300 0.061 0.000 0.854 153 R HN 0.199 nan 8.270 nan 0.000 0.436 154 K N -0.310 120.017 120.400 -0.121 0.000 2.296 154 K HA 0.062 4.383 4.320 0.001 0.000 0.200 154 K C 2.059 178.380 176.600 -0.464 0.000 1.048 154 K CA 0.776 56.898 56.287 -0.275 0.000 0.966 154 K CB 0.018 32.253 32.500 -0.442 0.000 0.754 154 K HN 0.205 nan 8.250 nan 0.000 0.466 155 A N 2.555 125.130 122.820 -0.408 0.000 1.933 155 A HA -0.206 4.114 4.320 0.001 0.000 0.218 155 A C 2.019 179.563 177.584 -0.065 0.000 1.175 155 A CA 1.621 53.487 52.037 -0.284 0.000 0.628 155 A CB -0.291 18.461 19.000 -0.413 0.000 0.814 155 A HN 0.446 nan 8.150 nan 0.000 0.444 156 E N -0.193 119.989 120.200 -0.029 0.000 2.230 156 E HA -0.111 4.239 4.350 0.001 0.000 0.192 156 E C 1.917 178.480 176.600 -0.061 0.000 0.987 156 E CA 1.067 57.462 56.400 -0.008 0.000 0.841 156 E CB -0.328 29.381 29.700 0.015 0.000 0.783 156 E HN 0.649 nan 8.360 nan 0.000 0.481 157 K N 0.467 120.798 120.400 -0.115 0.000 2.025 157 K HA -0.075 4.246 4.320 0.001 0.000 0.207 157 K C 1.640 178.047 176.600 -0.322 0.000 1.049 157 K CA 1.278 57.428 56.287 -0.229 0.000 0.933 157 K CB -0.065 32.263 32.500 -0.287 0.000 0.714 157 K HN 0.061 nan 8.250 nan 0.000 0.438 158 F N 0.042 119.832 119.950 -0.266 0.000 2.374 158 F HA 0.120 4.648 4.527 0.001 0.000 0.291 158 F C 1.676 177.442 175.800 -0.057 0.000 1.084 158 F CA 0.502 58.385 58.000 -0.196 0.000 1.413 158 F CB 0.324 39.099 39.000 -0.375 0.000 1.099 158 F HN -0.086 nan 8.300 nan 0.000 0.534 159 L N -1.397 119.907 121.223 0.135 0.000 2.701 159 L HA 0.390 4.731 4.340 0.001 0.000 0.238 159 L C 1.301 178.220 176.870 0.082 0.000 1.106 159 L CA 0.395 55.319 54.840 0.140 0.000 0.898 159 L CB 0.059 42.232 42.059 0.189 0.000 1.188 159 L HN 0.209 nan 8.230 nan 0.000 0.508 160 G N 1.874 110.700 108.800 0.043 0.000 2.246 160 G HA2 -0.279 3.682 3.960 0.001 0.000 0.273 160 G HA3 -0.279 3.682 3.960 0.001 0.000 0.273 160 G C 0.013 174.945 174.900 0.053 0.000 1.055 160 G CA -0.009 45.109 45.100 0.030 0.000 0.851 160 G HN 0.300 nan 8.290 nan 0.000 0.500 161 I N 0.689 121.307 120.570 0.081 0.000 2.315 161 I HA 0.248 4.418 4.170 0.001 0.000 0.291 161 I C 0.972 177.163 176.117 0.122 0.000 1.006 161 I CA -0.759 60.615 61.300 0.123 0.000 1.265 161 I CB 1.016 39.133 38.000 0.195 0.000 1.387 161 I HN -0.014 nan 8.210 nan 0.000 0.475 162 K N 5.922 126.367 120.400 0.075 0.000 2.414 162 K HA 0.124 4.444 4.320 0.001 0.000 0.272 162 K C 0.359 176.949 176.600 -0.017 0.000 0.993 162 K CA -0.381 55.919 56.287 0.020 0.000 0.964 162 K CB 0.627 33.119 32.500 -0.013 0.000 0.925 162 K HN 0.545 nan 8.250 nan 0.000 0.487 163 R N 1.834 122.246 120.500 -0.147 0.000 2.758 163 R HA -0.108 4.233 4.340 0.001 0.000 0.263 163 R C -0.423 175.450 176.300 -0.712 0.000 1.010 163 R CA 0.531 56.296 56.100 -0.558 0.000 1.114 163 R CB 0.324 30.308 30.300 -0.527 0.000 0.985 163 R HN 0.463 nan 8.270 nan 0.000 0.439 164 K N 3.018 122.568 120.400 -1.417 0.000 4.326 164 K HA -0.214 4.107 4.320 0.001 0.000 0.299 164 K C -0.312 176.203 176.600 -0.142 0.000 1.005 164 K CA 1.439 57.330 56.287 -0.661 0.000 0.935 164 K CB -1.310 30.975 32.500 -0.359 0.000 1.551 164 K HN 1.031 nan 8.250 nan 0.000 0.438 165 E N -0.541 119.811 120.200 0.254 0.000 3.582 165 E HA -0.282 4.069 4.350 0.001 0.000 0.231 165 E C -0.179 176.556 176.600 0.224 0.000 1.450 165 E CA 1.481 58.101 56.400 0.368 0.000 2.201 165 E CB -0.583 29.264 29.700 0.245 0.000 2.094 165 E HN 0.640 nan 8.360 nan 0.000 0.494 166 D N -0.879 119.618 120.400 0.161 0.000 2.746 166 D HA -0.186 4.454 4.640 0.001 0.000 0.236 166 D C -1.211 175.183 176.300 0.157 0.000 1.129 166 D CA 0.905 54.980 54.000 0.125 0.000 0.691 166 D CB -1.185 39.669 40.800 0.091 0.000 1.077 166 D HN 0.364 nan 8.370 nan 0.000 0.432 167 L N 1.224 122.558 121.223 0.184 0.000 2.363 167 L HA 0.108 4.449 4.340 0.001 0.000 0.286 167 L C 1.190 178.140 176.870 0.134 0.000 1.106 167 L CA -0.453 54.503 54.840 0.192 0.000 0.859 167 L CB 0.461 42.645 42.059 0.208 0.000 1.223 167 L HN 0.061 nan 8.230 nan 0.000 0.446 168 K N 5.398 125.874 120.400 0.127 0.000 2.163 168 K HA -0.048 4.273 4.320 0.001 0.000 0.267 168 K C 0.160 176.829 176.600 0.115 0.000 1.098 168 K CA 0.026 56.375 56.287 0.104 0.000 1.062 168 K CB -0.744 31.809 32.500 0.089 0.000 1.033 168 K HN 0.805 nan 8.250 nan 0.000 0.396 169 N N 1.939 120.701 118.700 0.103 0.000 2.700 169 N HA -0.251 4.489 4.740 0.001 0.000 0.265 169 N C -0.212 175.347 175.510 0.082 0.000 0.975 169 N CA 0.711 53.820 53.050 0.099 0.000 0.800 169 N CB -1.639 36.945 38.487 0.162 0.000 0.908 169 N HN 0.741 nan 8.380 nan 0.000 0.551 170 I N -4.264 116.341 120.570 0.059 0.000 2.676 170 I HA 0.411 4.582 4.170 0.001 0.000 0.309 170 I C 0.060 176.151 176.117 -0.044 0.000 0.990 170 I CA -1.092 60.219 61.300 0.019 0.000 1.168 170 I CB 1.682 39.717 38.000 0.059 0.000 1.343 170 I HN 0.137 nan 8.210 nan 0.000 0.482 171 Q N 3.874 123.607 119.800 -0.111 0.000 2.322 171 Q HA 0.584 4.925 4.340 0.001 0.000 0.265 171 Q C -1.483 174.402 176.000 -0.191 0.000 0.985 171 Q CA -0.755 54.960 55.803 -0.148 0.000 0.849 171 Q CB 1.861 30.497 28.738 -0.170 0.000 1.274 171 Q HN 0.730 nan 8.270 nan 0.000 0.449 172 I N 3.522 123.997 120.570 -0.160 0.000 2.312 172 I HA 0.300 4.471 4.170 0.001 0.000 0.290 172 I C -0.352 175.708 176.117 -0.094 0.000 1.008 172 I CA -0.314 60.893 61.300 -0.155 0.000 1.226 172 I CB 1.519 39.399 38.000 -0.200 0.000 1.371 172 I HN 0.509 nan 8.210 nan 0.000 0.468 173 Q N 5.770 125.498 119.800 -0.119 0.000 2.323 173 Q HA 0.230 4.571 4.340 0.001 0.000 0.271 173 Q C -0.565 175.410 176.000 -0.041 0.000 1.048 173 Q CA -0.783 54.943 55.803 -0.130 0.000 0.792 173 Q CB 2.190 30.792 28.738 -0.227 0.000 1.280 173 Q HN 0.610 nan 8.270 nan 0.000 0.441 174 E N 3.415 123.619 120.200 0.006 0.000 2.694 174 E HA -0.170 4.181 4.350 0.001 0.000 0.250 174 E C -1.347 175.267 176.600 0.024 0.000 0.963 174 E CA 0.242 56.693 56.400 0.086 0.000 0.949 174 E CB 0.385 30.109 29.700 0.041 0.000 0.911 174 E HN 0.532 nan 8.360 nan 0.000 0.500 175 Y N 4.684 124.960 120.300 -0.039 0.000 2.496 175 Y HA 0.148 4.699 4.550 0.001 0.000 0.334 175 Y C -0.626 175.280 175.900 0.009 0.000 1.080 175 Y CA -0.349 57.717 58.100 -0.055 0.000 1.355 175 Y CB 0.599 39.040 38.460 -0.032 0.000 1.193 175 Y HN 0.238 nan 8.280 nan 0.000 0.523 176 V N 8.402 128.179 119.914 -0.228 0.000 2.383 176 V HA 0.117 4.237 4.120 0.001 0.000 0.275 176 V C -0.402 175.669 176.094 -0.038 0.000 1.036 176 V CA -0.940 61.343 62.300 -0.028 0.000 0.889 176 V CB 1.118 32.978 31.823 0.062 0.000 0.985 176 V HN 0.577 nan 8.190 nan 0.000 0.459 177 L N 5.977 127.289 121.223 0.149 0.000 2.312 177 L HA 0.807 5.148 4.340 0.001 0.000 0.287 177 L C 0.420 177.376 176.870 0.145 0.000 1.091 177 L CA 0.737 55.707 54.840 0.217 0.000 0.846 177 L CB -0.127 42.077 42.059 0.242 0.000 1.219 177 L HN 0.813 nan 8.230 nan 0.000 0.439 178 G N 3.195 112.078 108.800 0.139 0.000 2.559 178 G HA2 0.508 4.469 3.960 0.001 0.000 0.291 178 G HA3 0.508 4.469 3.960 0.001 0.000 0.291 178 G C -1.416 173.573 174.900 0.149 0.000 1.424 178 G CA -0.182 44.997 45.100 0.132 0.000 0.786 178 G HN 0.644 nan 8.290 nan 0.000 0.485 179 V N -1.088 118.921 119.914 0.159 0.000 2.498 179 V HA 0.613 4.734 4.120 0.001 0.000 0.279 179 V C -2.373 173.816 176.094 0.159 0.000 1.048 179 V CA -2.124 60.273 62.300 0.162 0.000 0.967 179 V CB 0.977 32.886 31.823 0.144 0.000 0.988 179 V HN 0.459 nan 8.190 nan 0.000 0.473 180 P HA 0.287 nan 4.420 nan 0.000 0.263 180 P C -0.674 176.700 177.300 0.122 0.000 1.195 180 P CA 0.221 63.403 63.100 0.136 0.000 0.762 180 P CB 0.826 32.722 31.700 0.328 0.000 0.799 181 V N 5.262 125.133 119.914 -0.072 0.000 2.686 181 V HA 0.318 4.439 4.120 0.001 0.000 0.306 181 V C -1.072 174.900 176.094 -0.203 0.000 1.065 181 V CA -0.419 61.886 62.300 0.008 0.000 0.894 181 V CB 1.803 33.699 31.823 0.122 0.000 1.004 181 V HN 0.346 nan 8.190 nan 0.000 0.424 182 Y N 5.018 125.336 120.300 0.029 0.000 2.787 182 Y HA 0.442 4.992 4.550 0.001 0.000 0.352 182 Y C -2.540 173.210 175.900 -0.249 0.000 1.027 182 Y CA -2.904 55.213 58.100 0.029 0.000 1.219 182 Y CB 1.388 39.947 38.460 0.165 0.000 1.110 182 Y HN 0.442 nan 8.280 nan 0.000 0.614 183 P HA 0.105 nan 4.420 nan 0.000 0.271 183 P C -0.861 176.125 177.300 -0.523 0.000 1.220 183 P CA 0.130 62.902 63.100 -0.546 0.000 0.768 183 P CB 0.383 31.715 31.700 -0.613 0.000 0.848 184 H N 1.790 120.588 119.070 -0.454 0.000 2.504 184 H HA 0.419 4.975 4.556 0.001 0.000 0.322 184 H C -0.424 174.607 175.328 -0.495 0.000 1.055 184 H CA -0.524 55.332 56.048 -0.321 0.000 1.231 184 H CB 0.573 30.271 29.762 -0.106 0.000 1.417 184 H HN 0.406 nan 8.280 nan 0.000 0.472 185 Y N 1.421 121.575 120.300 -0.244 0.000 2.567 185 Y HA 0.395 4.946 4.550 0.001 0.000 0.333 185 Y C -0.684 175.150 175.900 -0.110 0.000 1.106 185 Y CA -1.176 56.699 58.100 -0.375 0.000 1.157 185 Y CB 1.512 39.329 38.460 -1.073 0.000 1.277 185 Y HN 0.519 nan 8.280 nan 0.000 0.490 186 F N 1.758 121.765 119.950 0.095 0.000 2.562 186 F HA 0.388 4.916 4.527 0.003 0.000 0.319 186 F C -1.761 174.234 175.800 0.325 0.000 1.154 186 F CA -1.203 56.925 58.000 0.213 0.000 0.931 186 F CB 0.897 39.998 39.000 0.167 0.000 1.198 186 F HN 0.449 nan 8.300 nan 0.000 0.444 187 Y N 4.882 125.135 120.300 -0.079 0.000 2.335 187 Y HA 0.456 5.008 4.550 0.003 0.000 0.339 187 Y C -0.235 175.621 175.900 -0.073 0.000 0.987 187 Y CA -0.317 57.825 58.100 0.069 0.000 1.140 187 Y CB 1.279 39.854 38.460 0.192 0.000 1.173 187 Y HN 0.513 nan 8.280 nan 0.000 0.486 188 S N 6.019 121.464 115.700 -0.424 0.000 2.439 188 S HA 0.174 4.645 4.470 0.001 0.000 0.282 188 S C 1.052 175.401 174.600 -0.419 0.000 1.170 188 S CA -0.543 57.570 58.200 -0.146 0.000 1.054 188 S CB 0.486 63.734 63.200 0.080 0.000 0.956 188 S HN 0.951 nan 8.310 nan 0.000 0.490 189 K N 3.901 124.236 120.400 -0.108 0.000 2.228 189 K HA 0.030 4.351 4.320 0.001 0.000 0.202 189 K C 1.597 178.149 176.600 -0.080 0.000 1.051 189 K CA 0.802 57.038 56.287 -0.085 0.000 0.960 189 K CB -0.013 32.323 32.500 -0.274 0.000 0.743 189 K HN 0.580 nan 8.250 nan 0.000 0.458 190 V N 1.224 121.127 119.914 -0.020 0.000 2.261 190 V HA -0.217 3.904 4.120 0.001 0.000 0.246 190 V C 2.003 178.093 176.094 -0.007 0.000 1.047 190 V CA 1.828 64.133 62.300 0.008 0.000 1.015 190 V CB -0.329 31.535 31.823 0.069 0.000 0.642 190 V HN 0.300 nan 8.190 nan 0.000 0.446 191 R N -0.566 119.923 120.500 -0.019 0.000 2.300 191 R HA 0.102 4.443 4.340 0.001 0.000 0.199 191 R C 0.010 176.271 176.300 -0.065 0.000 0.920 191 R CA -0.083 56.002 56.100 -0.026 0.000 1.046 191 R CB 0.178 30.477 30.300 -0.002 0.000 0.984 191 R HN 0.370 nan 8.270 nan 0.000 0.493 192 E N 2.151 122.273 120.200 -0.129 0.000 2.273 192 E HA -0.219 4.132 4.350 0.001 0.000 0.177 192 E C -0.600 175.935 176.600 -0.108 0.000 1.511 192 E CA 1.249 57.586 56.400 -0.105 0.000 0.675 192 E CB -1.284 28.441 29.700 0.042 0.000 1.094 192 E HN 0.622 nan 8.360 nan 0.000 0.348 193 E N 0.184 120.153 120.200 -0.385 0.000 2.380 193 E HA 0.393 4.744 4.350 0.001 0.000 0.281 193 E C -1.643 174.870 176.600 -0.145 0.000 0.999 193 E CA -0.853 55.476 56.400 -0.119 0.000 0.800 193 E CB 1.327 31.008 29.700 -0.032 0.000 1.228 193 E HN 0.053 nan 8.360 nan 0.000 0.436 194 L N 2.311 123.645 121.223 0.186 0.000 2.309 194 L HA 0.510 4.851 4.340 0.001 0.000 0.282 194 L C -0.923 176.085 176.870 0.230 0.000 1.036 194 L CA 0.067 55.101 54.840 0.323 0.000 0.806 194 L CB 1.347 43.663 42.059 0.427 0.000 1.220 194 L HN 0.605 nan 8.230 nan 0.000 0.429 195 E N 3.823 124.180 120.200 0.262 0.000 2.256 195 E HA 0.425 4.776 4.350 0.001 0.000 0.267 195 E C -1.533 175.163 176.600 0.161 0.000 0.892 195 E CA -0.959 55.558 56.400 0.195 0.000 0.775 195 E CB 2.445 32.273 29.700 0.213 0.000 1.207 195 E HN 0.453 nan 8.360 nan 0.000 0.420 196 L N 3.378 124.621 121.223 0.032 0.000 2.260 196 L HA 0.194 4.535 4.340 0.001 0.000 0.289 196 L C 0.318 177.099 176.870 -0.148 0.000 1.057 196 L CA 0.067 54.806 54.840 -0.169 0.000 0.811 196 L CB 0.670 42.529 42.059 -0.334 0.000 1.184 196 L HN 0.720 nan 8.230 nan 0.000 0.429 197 M N 2.046 121.562 119.600 -0.139 0.000 2.287 197 M HA 0.198 4.678 4.480 0.001 0.000 0.266 197 M C 0.507 176.727 176.300 -0.133 0.000 1.079 197 M CA 0.800 56.065 55.300 -0.058 0.000 1.146 197 M CB -1.065 31.549 32.600 0.023 0.000 1.374 197 M HN 0.804 nan 8.290 nan 0.000 0.435 198 S N -1.119 114.423 115.700 -0.262 0.000 2.688 198 S HA 0.625 5.096 4.470 0.001 0.000 0.269 198 S C -0.962 173.316 174.600 -0.538 0.000 1.060 198 S CA -1.210 56.756 58.200 -0.389 0.000 0.844 198 S CB 1.223 64.059 63.200 -0.607 0.000 1.095 198 S HN 0.166 nan 8.310 nan 0.000 0.466 199 I N 1.440 121.740 120.570 -0.449 0.000 2.769 199 I HA 0.641 4.812 4.170 0.001 0.000 0.298 199 I C -1.395 174.689 176.117 -0.055 0.000 1.128 199 I CA -0.518 60.506 61.300 -0.460 0.000 1.031 199 I CB 2.195 40.033 38.000 -0.269 0.000 1.235 199 I HN 0.946 nan 8.210 nan 0.000 0.423 200 D N 4.367 124.772 120.400 0.009 0.000 2.610 200 D HA 0.354 4.995 4.640 0.001 0.000 0.271 200 D C -1.293 175.173 176.300 0.277 0.000 1.174 200 D CA -0.841 53.309 54.000 0.249 0.000 0.949 200 D CB 2.727 43.753 40.800 0.375 0.000 1.430 200 D HN 0.437 nan 8.370 nan 0.000 0.467 201 R N 1.126 121.760 120.500 0.223 0.000 2.360 201 R HA 0.333 4.674 4.340 0.001 0.000 0.318 201 R C -0.235 176.134 176.300 0.116 0.000 0.950 201 R CA -0.683 55.583 56.100 0.276 0.000 0.837 201 R CB 1.403 31.831 30.300 0.213 0.000 1.165 201 R HN 0.466 nan 8.270 nan 0.000 0.458 202 R N 2.828 123.289 120.500 -0.065 0.000 2.590 202 R HA -0.009 4.332 4.340 0.001 0.000 0.274 202 R C -1.219 175.173 176.300 0.154 0.000 1.061 202 R CA 0.073 56.091 56.100 -0.135 0.000 1.081 202 R CB 0.470 30.481 30.300 -0.482 0.000 0.984 202 R HN 0.464 nan 8.270 nan 0.000 0.448 203 Y N 2.927 123.219 120.300 -0.013 0.000 2.334 203 Y HA 0.313 4.864 4.550 0.001 0.000 0.336 203 Y C -1.044 174.871 175.900 0.025 0.000 0.960 203 Y CA -0.959 57.153 58.100 0.020 0.000 1.164 203 Y CB 1.127 39.586 38.460 -0.001 0.000 1.155 203 Y HN 0.630 nan 8.280 nan 0.000 0.478 204 E N 2.616 122.795 120.200 -0.036 0.000 2.272 204 E HA 0.468 4.819 4.350 0.001 0.000 0.269 204 E C -1.304 175.191 176.600 -0.174 0.000 0.877 204 E CA -0.894 55.468 56.400 -0.064 0.000 0.755 204 E CB 2.160 31.920 29.700 0.101 0.000 1.192 204 E HN 0.423 nan 8.360 nan 0.000 0.422 205 S N 1.152 116.750 115.700 -0.169 0.000 2.472 205 S HA 0.212 4.683 4.470 0.001 0.000 0.303 205 S C 0.134 174.650 174.600 -0.141 0.000 1.099 205 S CA -0.728 57.367 58.200 -0.176 0.000 1.077 205 S CB 0.512 63.607 63.200 -0.174 0.000 1.031 205 S HN 0.631 nan 8.310 nan 0.000 0.487 206 N N 3.925 122.530 118.700 -0.158 0.000 2.280 206 N HA -0.018 4.723 4.740 0.001 0.000 0.192 206 N C 1.299 176.709 175.510 -0.168 0.000 1.109 206 N CA 0.149 53.106 53.050 -0.154 0.000 0.855 206 N CB -0.150 38.264 38.487 -0.123 0.000 0.974 206 N HN 0.319 nan 8.380 nan 0.000 0.482 207 V N 0.865 120.647 119.914 -0.220 0.000 2.324 207 V HA -0.242 3.879 4.120 0.001 0.000 0.250 207 V C 0.829 176.885 176.094 -0.063 0.000 1.060 207 V CA 2.206 64.388 62.300 -0.196 0.000 1.042 207 V CB -0.383 31.245 31.823 -0.325 0.000 0.650 207 V HN 0.233 nan 8.190 nan 0.000 0.450 208 D N -0.519 119.858 120.400 -0.039 0.000 2.349 208 D HA 0.159 4.800 4.640 0.001 0.000 0.224 208 D C 1.634 177.942 176.300 0.015 0.000 1.029 208 D CA 1.011 55.036 54.000 0.041 0.000 0.879 208 D CB 0.457 41.339 40.800 0.137 0.000 0.906 208 D HN 0.596 nan 8.370 nan 0.000 0.528 209 A N 0.381 123.166 122.820 -0.059 0.000 2.140 209 A HA 0.094 4.414 4.320 0.001 0.000 0.209 209 A C 2.076 179.603 177.584 -0.094 0.000 1.181 209 A CA -0.135 51.858 52.037 -0.072 0.000 0.824 209 A CB -0.268 18.665 19.000 -0.113 0.000 0.879 209 A HN 0.294 nan 8.150 nan 0.000 0.480 210 I N -2.649 117.863 120.570 -0.097 0.000 2.546 210 I HA 0.069 4.239 4.170 0.001 0.000 0.255 210 I C 1.929 178.003 176.117 -0.070 0.000 1.163 210 I CA 1.320 62.551 61.300 -0.115 0.000 1.457 210 I CB -0.570 37.371 38.000 -0.098 0.000 1.092 210 I HN 0.086 nan 8.210 nan 0.000 0.434 211 G N 1.047 109.832 108.800 -0.026 0.000 2.559 211 G HA2 -0.113 3.848 3.960 0.001 0.000 0.216 211 G HA3 -0.113 3.848 3.960 0.001 0.000 0.216 211 G C 1.740 176.638 174.900 -0.005 0.000 1.126 211 G CA 0.108 45.208 45.100 0.000 0.000 0.778 211 G HN 0.406 nan 8.290 nan 0.000 0.543 212 R N -0.681 119.804 120.500 -0.024 0.000 2.276 212 R HA 0.260 4.601 4.340 0.001 0.000 0.196 212 R C 0.252 176.530 176.300 -0.036 0.000 0.961 212 R CA -0.056 56.031 56.100 -0.021 0.000 1.024 212 R CB 0.187 30.474 30.300 -0.021 0.000 0.940 212 R HN 0.313 nan 8.270 nan 0.000 0.480 213 I N 2.630 123.158 120.570 -0.069 0.000 2.315 213 I HA 0.218 4.388 4.170 0.001 0.000 0.291 213 I C -2.173 173.940 176.117 -0.005 0.000 1.006 213 I CA -2.551 58.711 61.300 -0.063 0.000 1.265 213 I CB 1.268 39.156 38.000 -0.186 0.000 1.387 213 I HN -0.286 nan 8.210 nan 0.000 0.475 214 P HA -0.039 nan 4.420 nan 0.000 0.266 214 P C 0.554 177.881 177.300 0.045 0.000 1.193 214 P CA 0.094 63.216 63.100 0.037 0.000 0.770 214 P CB 0.807 32.535 31.700 0.046 0.000 0.836 215 A N 4.483 127.325 122.820 0.038 0.000 1.892 215 A HA -0.271 4.050 4.320 0.001 0.000 0.218 215 A C 1.812 179.427 177.584 0.052 0.000 1.188 215 A CA 2.349 54.410 52.037 0.040 0.000 0.631 215 A CB -1.132 17.887 19.000 0.032 0.000 0.822 215 A HN 0.717 nan 8.150 nan 0.000 0.447 216 K N -1.099 119.330 120.400 0.050 0.000 2.442 216 K HA -0.064 4.257 4.320 0.001 0.000 0.198 216 K C 0.349 176.990 176.600 0.068 0.000 1.042 216 K CA 1.505 57.822 56.287 0.050 0.000 0.958 216 K CB -0.060 32.463 32.500 0.038 0.000 0.766 216 K HN 0.338 nan 8.250 nan 0.000 0.474 217 D N 1.033 121.493 120.400 0.100 0.000 2.360 217 D HA -0.019 4.622 4.640 0.001 0.000 0.210 217 D C 1.459 177.917 176.300 0.263 0.000 1.047 217 D CA 0.322 54.418 54.000 0.160 0.000 0.854 217 D CB 0.358 41.281 40.800 0.204 0.000 0.936 217 D HN 0.381 nan 8.370 nan 0.000 0.514 218 Q N 0.421 120.338 119.800 0.194 0.000 2.172 218 Q HA -0.014 4.327 4.340 0.001 0.000 0.200 218 Q C 2.247 178.378 176.000 0.219 0.000 0.964 218 Q CA 0.401 56.336 55.803 0.219 0.000 0.855 218 Q CB 0.171 28.967 28.738 0.096 0.000 0.918 218 Q HN 0.247 nan 8.270 nan 0.000 0.444 219 L N 1.090 122.391 121.223 0.130 0.000 2.079 219 L HA -0.230 4.111 4.340 0.001 0.000 0.210 219 L C 1.751 178.660 176.870 0.064 0.000 1.081 219 L CA 1.443 56.333 54.840 0.084 0.000 0.752 219 L CB -0.018 42.069 42.059 0.047 0.000 0.896 219 L HN 0.223 nan 8.230 nan 0.000 0.433 220 E N -1.003 119.216 120.200 0.031 0.000 2.204 220 E HA -0.214 4.136 4.350 0.001 0.000 0.194 220 E C 1.783 178.276 176.600 -0.178 0.000 0.989 220 E CA 1.125 57.458 56.400 -0.111 0.000 0.824 220 E CB -0.183 29.376 29.700 -0.234 0.000 0.756 220 E HN 0.473 nan 8.360 nan 0.000 0.477 221 F N 1.074 121.027 119.950 0.004 0.000 2.615 221 F HA 0.012 4.540 4.527 0.001 0.000 0.297 221 F C 0.469 176.271 175.800 0.004 0.000 1.124 221 F CA 0.465 58.467 58.000 0.003 0.000 1.451 221 F CB 0.082 39.084 39.000 0.004 0.000 1.103 221 F HN -0.141 nan 8.300 nan 0.000 0.569 222 D N 1.538 122.028 120.400 0.151 0.000 2.802 222 D HA -0.237 4.404 4.640 0.001 0.000 0.229 222 D C -0.434 175.934 176.300 0.113 0.000 1.203 222 D CA 0.472 54.530 54.000 0.096 0.000 0.712 222 D CB -0.755 40.072 40.800 0.044 0.000 0.973 222 D HN 0.204 nan 8.370 nan 0.000 0.407 223 M N 0.908 120.583 119.600 0.126 0.000 2.105 223 M HA 0.219 4.699 4.480 0.001 0.000 0.350 223 M C 0.344 176.707 176.300 0.103 0.000 1.308 223 M CA -0.609 54.751 55.300 0.099 0.000 1.108 223 M CB 0.946 33.581 32.600 0.058 0.000 1.622 223 M HN 0.003 nan 8.290 nan 0.000 0.468 224 D N 4.035 124.505 120.400 0.117 0.000 2.339 224 D HA 0.235 4.876 4.640 0.001 0.000 0.241 224 D C -0.768 175.582 176.300 0.083 0.000 1.183 224 D CA -0.335 53.769 54.000 0.173 0.000 0.859 224 D CB 0.672 41.614 40.800 0.236 0.000 1.067 224 D HN 0.660 nan 8.370 nan 0.000 0.484 225 I N 4.159 124.758 120.570 0.047 0.000 2.587 225 I HA 0.115 4.286 4.170 0.001 0.000 0.284 225 I C -0.166 175.866 176.117 -0.142 0.000 1.134 225 I CA 0.371 61.619 61.300 -0.086 0.000 1.410 225 I CB 0.133 38.072 38.000 -0.103 0.000 1.392 225 I HN 0.487 nan 8.210 nan 0.000 0.545 226 T N 3.419 117.820 114.554 -0.255 0.000 2.908 226 T HA 0.434 4.785 4.350 0.001 0.000 0.290 226 T C -0.447 174.018 174.700 -0.391 0.000 1.034 226 T CA -0.492 61.490 62.100 -0.197 0.000 1.010 226 T CB 1.339 70.174 68.868 -0.056 0.000 1.068 226 T HN 0.425 nan 8.240 nan 0.000 0.481 227 Y N -0.024 120.248 120.300 -0.046 0.000 2.713 227 Y HA 0.306 4.857 4.550 0.001 0.000 0.269 227 Y C 0.987 176.849 175.900 -0.064 0.000 1.106 227 Y CA -0.950 57.120 58.100 -0.049 0.000 1.174 227 Y CB -0.005 38.408 38.460 -0.078 0.000 1.186 227 Y HN 0.642 nan 8.280 nan 0.000 0.555 228 T N 1.435 116.005 114.554 0.027 0.000 2.902 228 T HA 0.102 4.452 4.350 0.001 0.000 0.301 228 T C 0.464 175.166 174.700 0.004 0.000 1.012 228 T CA -0.026 62.079 62.100 0.008 0.000 1.151 228 T CB 0.754 69.614 68.868 -0.014 0.000 0.946 228 T HN -0.052 nan 8.240 nan 0.000 0.542 229 V N 5.766 125.691 119.914 0.019 0.000 2.470 229 V HA 0.063 4.184 4.120 0.001 0.000 0.276 229 V C 0.902 176.991 176.094 -0.008 0.000 1.040 229 V CA -0.049 62.260 62.300 0.016 0.000 1.008 229 V CB 0.460 32.303 31.823 0.033 0.000 0.990 229 V HN 0.789 nan 8.190 nan 0.000 0.477 230 I N 2.936 123.487 120.570 -0.033 0.000 3.300 230 I HA 0.416 4.587 4.170 0.001 0.000 0.279 230 I C 1.134 177.262 176.117 0.018 0.000 1.172 230 I CA 1.188 62.460 61.300 -0.046 0.000 1.431 230 I CB -0.181 37.719 38.000 -0.167 0.000 1.240 230 I HN 0.747 nan 8.210 nan 0.000 0.453 231 G N 0.588 109.438 108.800 0.083 0.000 2.578 231 G HA2 0.367 4.327 3.960 0.001 0.000 0.302 231 G HA3 0.367 4.327 3.960 0.001 0.000 0.302 231 G C -1.494 173.467 174.900 0.102 0.000 1.243 231 G CA -0.492 44.670 45.100 0.103 0.000 0.843 231 G HN 0.060 nan 8.290 nan 0.000 0.486 232 N N -0.450 118.274 118.700 0.040 0.000 2.324 232 N HA 0.487 5.228 4.740 0.001 0.000 0.285 232 N C -1.550 173.921 175.510 -0.065 0.000 1.076 232 N CA -0.356 52.686 53.050 -0.013 0.000 0.864 232 N CB 2.743 41.201 38.487 -0.050 0.000 1.632 232 N HN 0.385 nan 8.380 nan 0.000 0.478 233 I N 2.337 122.877 120.570 -0.050 0.000 2.406 233 I HA 0.336 4.507 4.170 0.001 0.000 0.290 233 I C -2.181 173.944 176.117 0.013 0.000 0.999 233 I CA -2.090 59.163 61.300 -0.079 0.000 1.124 233 I CB 2.386 40.314 38.000 -0.120 0.000 1.289 233 I HN 0.173 nan 8.210 nan 0.000 0.441 234 P HA 0.273 nan 4.420 nan 0.000 0.276 234 P C -0.938 176.462 177.300 0.167 0.000 1.230 234 P CA 0.089 63.291 63.100 0.170 0.000 0.776 234 P CB 0.913 32.675 31.700 0.103 0.000 0.888 235 I N 0.767 121.467 120.570 0.216 0.000 3.074 235 I HA 0.755 4.925 4.170 0.001 0.000 0.310 235 I C -0.590 175.603 176.117 0.127 0.000 1.153 235 I CA -1.547 59.829 61.300 0.126 0.000 0.993 235 I CB 2.431 40.483 38.000 0.087 0.000 1.237 235 I HN 0.173 nan 8.210 nan 0.000 0.443 236 V N 1.740 121.697 119.914 0.071 0.000 2.960 236 V HA 0.643 4.764 4.120 0.001 0.000 0.315 236 V C -0.554 175.563 176.094 0.037 0.000 1.087 236 V CA -0.813 61.543 62.300 0.092 0.000 0.982 236 V CB 1.797 33.601 31.823 -0.032 0.000 1.039 236 V HN 0.823 nan 8.190 nan 0.000 0.437 237 L N 2.026 123.282 121.223 0.056 0.000 2.399 237 L HA 0.579 4.919 4.340 0.001 0.000 0.265 237 L C 0.825 177.650 176.870 -0.076 0.000 1.089 237 L CA -0.853 53.935 54.840 -0.087 0.000 0.802 237 L CB 1.186 43.134 42.059 -0.185 0.000 1.180 237 L HN 0.839 nan 8.230 nan 0.000 0.454 238 R N 1.176 121.586 120.500 -0.151 0.000 2.504 238 R HA -0.120 4.221 4.340 0.001 0.000 0.291 238 R C 1.134 177.377 176.300 -0.095 0.000 0.974 238 R CA 0.369 56.394 56.100 -0.124 0.000 1.077 238 R CB 0.389 30.588 30.300 -0.168 0.000 0.926 238 R HN 0.681 nan 8.270 nan 0.000 0.407 239 E N 2.119 122.290 120.200 -0.049 0.000 2.085 239 E HA -0.226 4.124 4.350 0.001 0.000 0.194 239 E C 1.220 177.804 176.600 -0.026 0.000 0.994 239 E CA 1.874 58.264 56.400 -0.017 0.000 0.801 239 E CB 0.076 29.771 29.700 -0.009 0.000 0.743 239 E HN 0.819 nan 8.360 nan 0.000 0.453 240 S N -0.090 115.587 115.700 -0.039 0.000 2.547 240 S HA -0.055 4.416 4.470 0.001 0.000 0.235 240 S C 1.714 176.295 174.600 -0.032 0.000 0.980 240 S CA 0.495 58.678 58.200 -0.028 0.000 0.941 240 S CB -0.198 62.987 63.200 -0.025 0.000 0.763 240 S HN 0.301 nan 8.310 nan 0.000 0.532 241 L N 0.087 121.266 121.223 -0.075 0.000 2.567 241 L HA 0.291 4.631 4.340 0.001 0.000 0.225 241 L C 2.015 178.861 176.870 -0.040 0.000 1.119 241 L CA 0.095 54.888 54.840 -0.077 0.000 0.871 241 L CB -0.395 41.492 42.059 -0.286 0.000 1.036 241 L HN 0.282 nan 8.230 nan 0.000 0.459 242 L N -0.781 120.414 121.223 -0.047 0.000 2.056 242 L HA -0.187 4.153 4.340 0.001 0.000 0.207 242 L C 2.596 179.460 176.870 -0.010 0.000 1.078 242 L CA 0.994 55.803 54.840 -0.052 0.000 0.749 242 L CB -0.324 41.714 42.059 -0.034 0.000 0.901 242 L HN 0.308 nan 8.230 nan 0.000 0.433 243 M N 0.591 120.199 119.600 0.014 0.000 2.108 243 M HA -0.254 4.227 4.480 0.001 0.000 0.261 243 M C 1.794 178.127 176.300 0.054 0.000 1.066 243 M CA 1.960 57.280 55.300 0.034 0.000 1.107 243 M CB -0.448 32.170 32.600 0.030 0.000 1.356 243 M HN 0.211 nan 8.290 nan 0.000 0.406 244 D N -1.011 119.428 120.400 0.065 0.000 2.097 244 D HA -0.141 4.500 4.640 0.001 0.000 0.195 244 D C 1.828 178.199 176.300 0.119 0.000 0.989 244 D CA 1.524 55.581 54.000 0.095 0.000 0.827 244 D CB -0.153 40.722 40.800 0.126 0.000 0.966 244 D HN 0.231 nan 8.370 nan 0.000 0.456 245 V N 0.403 120.375 119.914 0.096 0.000 2.343 245 V HA -0.201 3.919 4.120 0.001 0.000 0.247 245 V C 2.561 178.784 176.094 0.215 0.000 1.051 245 V CA 1.435 63.789 62.300 0.091 0.000 1.036 245 V CB -0.359 31.407 31.823 -0.095 0.000 0.654 245 V HN 0.322 nan 8.190 nan 0.000 0.451 246 I N -0.558 120.104 120.570 0.152 0.000 2.286 246 I HA -0.192 3.978 4.170 0.001 0.000 0.245 246 I C 2.478 178.683 176.117 0.147 0.000 1.104 246 I CA 1.371 62.792 61.300 0.201 0.000 1.397 246 I CB -0.317 37.750 38.000 0.112 0.000 1.072 246 I HN 0.338 nan 8.210 nan 0.000 0.417 247 E N 0.980 121.240 120.200 0.101 0.000 2.077 247 E HA -0.227 4.124 4.350 0.001 0.000 0.193 247 E C 2.341 178.971 176.600 0.050 0.000 0.989 247 E CA 1.309 57.749 56.400 0.068 0.000 0.800 247 E CB -0.180 29.553 29.700 0.055 0.000 0.746 247 E HN 0.504 nan 8.360 nan 0.000 0.452 248 A N 1.024 123.889 122.820 0.075 0.000 1.883 248 A HA -0.162 4.159 4.320 0.001 0.000 0.217 248 A C 2.442 180.005 177.584 -0.035 0.000 1.186 248 A CA 1.886 53.951 52.037 0.046 0.000 0.624 248 A CB -1.282 17.806 19.000 0.147 0.000 0.822 248 A HN 0.390 nan 8.150 nan 0.000 0.444 249 G N -0.720 108.031 108.800 -0.082 0.000 2.422 249 G HA2 -0.190 3.770 3.960 0.001 0.000 0.218 249 G HA3 -0.190 3.770 3.960 0.001 0.000 0.218 249 G C 1.417 176.269 174.900 -0.080 0.000 1.146 249 G CA 0.957 45.861 45.100 -0.326 0.000 0.769 249 G HN 0.523 nan 8.290 nan 0.000 0.547 250 E N 0.642 120.839 120.200 -0.006 0.000 2.077 250 E HA -0.079 4.272 4.350 0.001 0.000 0.193 250 E C 2.726 179.296 176.600 -0.050 0.000 0.989 250 E CA 0.601 57.007 56.400 0.010 0.000 0.800 250 E CB -0.224 29.505 29.700 0.048 0.000 0.746 250 E HN 0.414 nan 8.360 nan 0.000 0.452 251 R N 0.428 120.898 120.500 -0.050 0.000 2.115 251 R HA -0.046 4.295 4.340 0.001 0.000 0.230 251 R C 2.486 178.735 176.300 -0.085 0.000 1.111 251 R CA 0.725 56.789 56.100 -0.060 0.000 0.976 251 R CB -0.265 30.008 30.300 -0.045 0.000 0.870 251 R HN 0.013 nan 8.270 nan 0.000 0.445 252 V N 0.578 120.407 119.914 -0.142 0.000 2.358 252 V HA -0.203 3.918 4.120 0.001 0.000 0.246 252 V C 2.338 178.347 176.094 -0.141 0.000 1.047 252 V CA 1.518 63.696 62.300 -0.203 0.000 1.035 252 V CB -0.225 31.349 31.823 -0.415 0.000 0.658 252 V HN 0.104 nan 8.190 nan 0.000 0.452 253 V N 0.057 119.810 119.914 -0.268 0.000 2.343 253 V HA -0.267 3.853 4.120 0.001 0.000 0.247 253 V C 2.456 178.402 176.094 -0.248 0.000 1.051 253 V CA 2.322 64.418 62.300 -0.340 0.000 1.036 253 V CB -0.650 30.894 31.823 -0.465 0.000 0.654 253 V HN 0.534 nan 8.190 nan 0.000 0.451 254 K N 1.129 121.425 120.400 -0.175 0.000 2.057 254 K HA -0.088 4.232 4.320 0.001 0.000 0.207 254 K C 2.052 178.576 176.600 -0.126 0.000 1.049 254 K CA 1.784 57.991 56.287 -0.134 0.000 0.931 254 K CB -0.693 31.755 32.500 -0.086 0.000 0.714 254 K HN 0.369 nan 8.250 nan 0.000 0.440 255 A N 0.472 123.241 122.820 -0.085 0.000 1.933 255 A HA -0.022 4.298 4.320 0.001 0.000 0.218 255 A C 2.345 179.760 177.584 -0.282 0.000 1.175 255 A CA 1.873 53.851 52.037 -0.099 0.000 0.628 255 A CB -0.972 18.061 19.000 0.055 0.000 0.814 255 A HN 0.439 nan 8.150 nan 0.000 0.444 256 A N -0.104 122.553 122.820 -0.271 0.000 1.930 256 A HA -0.151 4.170 4.320 0.001 0.000 0.217 256 A C 1.870 179.192 177.584 -0.437 0.000 1.175 256 A CA 1.548 53.248 52.037 -0.562 0.000 0.627 256 A CB -0.483 18.282 19.000 -0.392 0.000 0.815 256 A HN 0.642 nan 8.150 nan 0.000 0.443 257 E N 0.091 120.126 120.200 -0.275 0.000 2.110 257 E HA -0.219 4.132 4.350 0.001 0.000 0.193 257 E C 1.959 178.443 176.600 -0.193 0.000 0.988 257 E CA 1.433 57.718 56.400 -0.193 0.000 0.804 257 E CB -0.170 29.444 29.700 -0.143 0.000 0.745 257 E HN 0.904 nan 8.360 nan 0.000 0.458 258 E N 0.405 120.476 120.200 -0.214 0.000 2.230 258 E HA -0.064 4.287 4.350 0.001 0.000 0.192 258 E C 2.057 178.512 176.600 -0.241 0.000 0.987 258 E CA 0.523 56.811 56.400 -0.185 0.000 0.841 258 E CB -0.002 29.613 29.700 -0.141 0.000 0.783 258 E HN 0.270 nan 8.360 nan 0.000 0.481 259 L N 0.353 121.330 121.223 -0.410 0.000 2.253 259 L HA 0.200 4.541 4.340 0.001 0.000 0.205 259 L C 2.378 178.917 176.870 -0.551 0.000 1.078 259 L CA 0.687 55.197 54.840 -0.551 0.000 0.805 259 L CB 0.037 41.472 42.059 -1.039 0.000 0.963 259 L HN 0.202 nan 8.230 nan 0.000 0.459 260 M N -2.829 116.408 119.600 -0.605 0.000 2.449 260 M HA 0.471 4.952 4.480 0.001 0.000 0.410 260 M C 0.733 176.865 176.300 -0.280 0.000 1.079 260 M CA 0.496 55.507 55.300 -0.481 0.000 0.922 260 M CB 1.272 33.360 32.600 -0.854 0.000 1.676 260 M HN 0.047 nan 8.290 nan 0.000 0.572 261 G N 0.692 109.367 108.800 -0.208 0.000 2.143 261 G HA2 0.101 4.061 3.960 0.001 0.000 0.249 261 G HA3 0.101 4.061 3.960 0.001 0.000 0.249 261 G C 0.464 175.370 174.900 0.011 0.000 0.981 261 G CA 0.089 45.143 45.100 -0.076 0.000 0.665 261 G HN 1.682 nan 8.290 nan 0.000 0.528 262 G N -1.881 106.857 108.800 -0.104 0.000 2.484 262 G HA2 0.422 4.382 3.960 0.001 0.000 0.685 262 G HA3 0.422 4.382 3.960 0.001 0.000 0.685 262 G C -1.022 173.797 174.900 -0.135 0.000 1.294 262 G CA -0.111 44.987 45.100 -0.004 0.000 0.879 262 G HN 1.757 nan 8.290 nan 0.000 0.646 263 L N 1.082 122.225 121.223 -0.133 0.000 2.376 263 L HA 0.985 5.326 4.340 0.001 0.000 0.275 263 L C -0.479 176.371 176.870 -0.033 0.000 0.987 263 L CA -0.804 53.889 54.840 -0.244 0.000 0.828 263 L CB 1.102 42.976 42.059 -0.307 0.000 1.249 263 L HN 1.212 nan 8.230 nan 0.000 0.409 264 W N 4.212 125.441 121.300 -0.119 0.000 3.047 264 W HA 0.931 5.591 4.660 0.001 0.000 0.341 264 W C 0.157 176.562 176.519 -0.190 0.000 1.225 264 W CA -0.435 56.896 57.345 -0.024 0.000 1.150 264 W CB 0.309 29.789 29.460 0.034 0.000 1.470 264 W HN 1.023 nan 8.180 nan 0.000 0.578 265 G N 0.666 109.386 108.800 -0.134 0.000 2.584 265 G HA2 -0.077 3.884 3.960 0.001 0.000 0.229 265 G HA3 -0.077 3.884 3.960 0.001 0.000 0.229 265 G C -2.760 171.999 174.900 -0.235 0.000 1.320 265 G CA -0.557 44.307 45.100 -0.393 0.000 0.891 265 G HN 0.685 nan 8.290 nan 0.000 0.573 266 P HA 0.608 nan 4.420 nan 0.000 0.278 266 P C -0.606 176.918 177.300 0.375 0.000 1.238 266 P CA 0.156 63.449 63.100 0.321 0.000 0.794 266 P CB 0.685 32.613 31.700 0.380 0.000 0.955 267 F N 0.008 120.088 119.950 0.217 0.000 2.741 267 F HA 0.677 5.205 4.527 0.001 0.000 0.313 267 F C -1.853 174.150 175.800 0.338 0.000 1.153 267 F CA -1.116 57.004 58.000 0.200 0.000 0.931 267 F CB 0.722 39.776 39.000 0.091 0.000 1.335 267 F HN 0.500 nan 8.300 nan 0.000 0.460 268 C N 2.581 122.139 119.300 0.431 0.000 2.609 268 C HA 0.776 5.237 4.460 0.001 0.000 0.313 268 C C -1.160 174.076 174.990 0.408 0.000 1.175 268 C CA -0.758 58.503 59.018 0.405 0.000 1.434 268 C CB 1.139 29.111 27.740 0.387 0.000 2.005 268 C HN 0.896 nan 8.230 nan 0.000 0.471 269 L N 5.315 126.803 121.223 0.442 0.000 2.265 269 L HA 0.461 4.802 4.340 0.001 0.000 0.289 269 L C 0.029 177.024 176.870 0.207 0.000 1.033 269 L CA 0.075 55.085 54.840 0.282 0.000 0.814 269 L CB 1.005 43.280 42.059 0.360 0.000 1.203 269 L HN 0.679 nan 8.230 nan 0.000 0.423 270 E N 2.976 123.207 120.200 0.052 0.000 2.146 270 E HA 0.612 4.963 4.350 0.001 0.000 0.282 270 E C 0.091 176.446 176.600 -0.408 0.000 0.989 270 E CA -0.342 56.002 56.400 -0.094 0.000 0.799 270 E CB 2.024 31.820 29.700 0.160 0.000 1.088 270 E HN 0.775 nan 8.360 nan 0.000 0.397 271 G N 1.181 109.620 108.800 -0.602 0.000 2.570 271 G HA2 0.504 4.465 3.960 0.001 0.000 0.310 271 G HA3 0.504 4.465 3.960 0.001 0.000 0.310 271 G C -1.092 173.421 174.900 -0.645 0.000 1.266 271 G CA -0.297 44.192 45.100 -1.019 0.000 0.825 271 G HN 0.439 nan 8.290 nan 0.000 0.483 272 V N -2.815 116.723 119.914 -0.626 0.000 2.962 272 V HA 0.856 4.977 4.120 0.001 0.000 0.313 272 V C -1.281 174.748 176.094 -0.108 0.000 1.099 272 V CA -1.222 60.957 62.300 -0.201 0.000 0.971 272 V CB 1.919 33.689 31.823 -0.088 0.000 1.028 272 V HN 0.599 nan 8.190 nan 0.000 0.430 273 F N 2.477 122.458 119.950 0.051 0.000 2.385 273 F HA 0.604 5.131 4.527 0.001 0.000 0.360 273 F C 1.204 177.028 175.800 0.040 0.000 1.122 273 F CA -0.103 57.933 58.000 0.060 0.000 1.090 273 F CB 1.892 40.903 39.000 0.018 0.000 1.150 273 F HN 0.894 nan 8.300 nan 0.000 0.472 274 T N 1.285 115.948 114.554 0.182 0.000 2.788 274 T HA 0.223 4.574 4.350 0.001 0.000 0.287 274 T C -1.831 172.961 174.700 0.153 0.000 1.007 274 T CA -1.664 60.516 62.100 0.133 0.000 1.005 274 T CB 1.138 70.050 68.868 0.072 0.000 1.012 274 T HN 0.271 nan 8.240 nan 0.000 0.530 275 P HA -0.047 nan 4.420 nan 0.000 0.221 275 P C 0.775 178.124 177.300 0.081 0.000 1.145 275 P CA 0.929 64.082 63.100 0.088 0.000 0.795 275 P CB -0.122 31.620 31.700 0.071 0.000 0.775 276 D N -0.622 119.829 120.400 0.085 0.000 2.336 276 D HA -0.007 4.634 4.640 0.001 0.000 0.228 276 D C 0.679 177.041 176.300 0.102 0.000 1.120 276 D CA -0.329 53.716 54.000 0.075 0.000 0.839 276 D CB -0.988 39.846 40.800 0.057 0.000 0.932 276 D HN 0.098 nan 8.370 nan 0.000 0.509 277 L N -1.110 120.205 121.223 0.154 0.000 4.291 277 L HA -0.229 4.111 4.340 0.001 0.000 0.413 277 L C -0.256 176.816 176.870 0.337 0.000 1.162 277 L CA 0.641 55.624 54.840 0.239 0.000 0.961 277 L CB -1.912 40.222 42.059 0.125 0.000 2.095 277 L HN 0.170 nan 8.230 nan 0.000 0.838 278 E N 0.116 120.447 120.200 0.219 0.000 2.249 278 E HA 0.341 4.692 4.350 0.001 0.000 0.280 278 E C -0.386 176.122 176.600 -0.153 0.000 1.016 278 E CA -0.754 55.690 56.400 0.073 0.000 0.830 278 E CB 1.182 30.886 29.700 0.005 0.000 1.081 278 E HN 0.117 nan 8.360 nan 0.000 0.395 279 F N 4.530 124.136 119.950 -0.574 0.000 2.350 279 F HA 0.249 4.777 4.527 0.001 0.000 0.365 279 F C -0.934 174.536 175.800 -0.549 0.000 1.122 279 F CA -0.988 56.422 58.000 -0.982 0.000 1.139 279 F CB 0.381 38.778 39.000 -1.006 0.000 1.220 279 F HN 0.076 nan 8.300 nan 0.000 0.499 280 V N 7.120 126.603 119.914 -0.719 0.000 2.370 280 V HA 0.386 4.507 4.120 0.001 0.000 0.279 280 V C -0.264 175.190 176.094 -1.066 0.000 1.029 280 V CA -0.836 61.051 62.300 -0.688 0.000 0.870 280 V CB 1.302 32.896 31.823 -0.382 0.000 0.984 280 V HN 0.460 nan 8.190 nan 0.000 0.451 281 V N 5.518 124.868 119.914 -0.940 0.000 2.427 281 V HA 0.379 4.500 4.120 0.001 0.000 0.286 281 V C 0.398 176.187 176.094 -0.510 0.000 1.034 281 V CA -0.037 61.711 62.300 -0.919 0.000 0.893 281 V CB 1.339 32.708 31.823 -0.758 0.000 0.982 281 V HN 0.804 nan 8.190 nan 0.000 0.452 282 F N 1.774 121.545 119.950 -0.299 0.000 2.374 282 F HA 0.205 4.733 4.527 0.001 0.000 0.291 282 F C 1.133 176.842 175.800 -0.152 0.000 1.084 282 F CA -0.042 57.834 58.000 -0.207 0.000 1.413 282 F CB 0.574 39.472 39.000 -0.170 0.000 1.099 282 F HN 0.605 nan 8.300 nan 0.000 0.534 283 E N 0.250 120.465 120.200 0.025 0.000 2.392 283 E HA 0.434 4.785 4.350 0.001 0.000 0.279 283 E C -1.310 175.251 176.600 -0.065 0.000 0.964 283 E CA -0.840 55.556 56.400 -0.008 0.000 0.777 283 E CB 1.812 31.550 29.700 0.064 0.000 1.249 283 E HN 0.026 nan 8.360 nan 0.000 0.449 284 I N 1.911 122.398 120.570 -0.138 0.000 2.312 284 I HA 0.181 4.352 4.170 0.001 0.000 0.291 284 I C -0.028 176.073 176.117 -0.027 0.000 1.031 284 I CA -0.533 60.652 61.300 -0.193 0.000 1.293 284 I CB 1.514 39.120 38.000 -0.656 0.000 1.403 284 I HN 0.437 nan 8.210 nan 0.000 0.484 285 S N 5.773 121.530 115.700 0.096 0.000 2.464 285 S HA 0.474 4.945 4.470 0.001 0.000 0.313 285 S C 0.529 175.248 174.600 0.198 0.000 1.078 285 S CA -0.687 57.605 58.200 0.152 0.000 1.096 285 S CB 0.363 63.679 63.200 0.194 0.000 1.032 285 S HN 0.702 nan 8.310 nan 0.000 0.498 286 A N 6.123 129.042 122.820 0.166 0.000 3.135 286 A HA 0.499 4.819 4.320 0.001 0.000 0.253 286 A C 0.553 178.240 177.584 0.172 0.000 1.638 286 A CA -0.559 51.590 52.037 0.185 0.000 1.295 286 A CB -0.599 18.510 19.000 0.181 0.000 1.106 286 A HN 0.904 nan 8.150 nan 0.000 0.648 287 R N -0.928 119.694 120.500 0.204 0.000 2.756 287 R HA 0.544 4.885 4.340 0.001 0.000 0.273 287 R C -0.797 175.616 176.300 0.187 0.000 1.030 287 R CA -0.992 55.204 56.100 0.160 0.000 0.887 287 R CB 0.621 30.985 30.300 0.107 0.000 1.274 287 R HN 0.142 nan 8.270 nan 0.000 0.461 288 I N 2.452 123.123 120.570 0.168 0.000 2.683 288 I HA 0.135 4.306 4.170 0.001 0.000 0.286 288 I C -0.079 176.172 176.117 0.224 0.000 1.175 288 I CA -0.352 61.054 61.300 0.178 0.000 1.429 288 I CB 0.830 38.931 38.000 0.169 0.000 1.371 288 I HN 0.495 nan 8.210 nan 0.000 0.569 289 V N 4.992 125.008 119.914 0.170 0.000 2.881 289 V HA 0.649 4.770 4.120 0.001 0.000 0.316 289 V C 0.978 177.092 176.094 0.033 0.000 1.070 289 V CA -0.032 62.397 62.300 0.216 0.000 0.976 289 V CB 1.223 33.136 31.823 0.150 0.000 1.038 289 V HN 0.885 nan 8.190 nan 0.000 0.446 290 A N 2.292 125.060 122.820 -0.086 0.000 1.986 290 A HA -0.003 4.318 4.320 0.001 0.000 0.220 290 A C 2.111 179.582 177.584 -0.188 0.000 1.171 290 A CA 2.277 54.127 52.037 -0.312 0.000 0.640 290 A CB -1.385 17.411 19.000 -0.339 0.000 0.811 290 A HN 1.666 nan 8.150 nan 0.000 0.451 291 G N -0.386 108.327 108.800 -0.145 0.000 2.462 291 G HA2 -0.234 3.726 3.960 0.001 0.000 0.220 291 G HA3 -0.234 3.726 3.960 0.001 0.000 0.220 291 G C 1.650 176.559 174.900 0.014 0.000 1.121 291 G CA 1.943 47.027 45.100 -0.026 0.000 0.758 291 G HN 0.744 nan 8.290 nan 0.000 0.559 292 T N -0.741 113.676 114.554 -0.228 0.000 2.929 292 T HA -0.111 4.240 4.350 0.001 0.000 0.271 292 T C 2.069 176.808 174.700 0.065 0.000 1.085 292 T CA 1.191 63.301 62.100 0.018 0.000 1.125 292 T CB -0.310 68.505 68.868 -0.088 0.000 0.874 292 T HN 0.174 nan 8.240 nan 0.000 0.494 293 N N 1.679 120.336 118.700 -0.071 0.000 2.348 293 N HA 0.004 4.745 4.740 0.001 0.000 0.185 293 N C 1.681 177.077 175.510 -0.190 0.000 1.019 293 N CA 1.057 54.035 53.050 -0.121 0.000 0.880 293 N CB -0.435 37.957 38.487 -0.159 0.000 0.965 293 N HN 0.555 nan 8.380 nan 0.000 0.437 294 I N -0.636 119.732 120.570 -0.337 0.000 2.493 294 I HA -0.176 3.995 4.170 0.001 0.000 0.254 294 I C 0.280 176.016 176.117 -0.635 0.000 1.160 294 I CA 0.885 61.800 61.300 -0.640 0.000 1.445 294 I CB -0.203 37.111 38.000 -1.144 0.000 1.086 294 I HN -0.063 nan 8.210 nan 0.000 0.433 295 F N -0.477 119.481 119.950 0.014 0.000 2.925 295 F HA 0.234 4.762 4.527 0.001 0.000 0.302 295 F C 1.493 177.298 175.800 0.008 0.000 1.189 295 F CA -0.236 57.786 58.000 0.037 0.000 1.346 295 F CB -0.651 38.391 39.000 0.069 0.000 0.954 295 F HN -0.258 nan 8.300 nan 0.000 0.506 296 V N 0.273 120.227 119.914 0.066 0.000 2.324 296 V HA -0.331 3.790 4.120 0.001 0.000 0.250 296 V C 1.817 177.953 176.094 0.069 0.000 1.060 296 V CA 2.014 64.333 62.300 0.032 0.000 1.042 296 V CB -0.439 31.372 31.823 -0.019 0.000 0.650 296 V HN 0.461 nan 8.190 nan 0.000 0.450 297 N N 0.090 118.866 118.700 0.127 0.000 2.455 297 N HA 0.356 5.097 4.740 0.001 0.000 0.258 297 N C 0.342 176.069 175.510 0.362 0.000 1.158 297 N CA 0.799 53.974 53.050 0.208 0.000 0.893 297 N CB -0.080 38.526 38.487 0.199 0.000 1.173 297 N HN 0.579 nan 8.380 nan 0.000 0.503 298 G N -0.429 108.496 108.800 0.207 0.000 2.828 298 G HA2 -0.149 3.812 3.960 0.001 0.000 0.463 298 G HA3 -0.149 3.812 3.960 0.001 0.000 0.463 298 G C -0.469 174.654 174.900 0.372 0.000 1.394 298 G CA -0.198 44.969 45.100 0.113 0.000 0.862 298 G HN 0.817 nan 8.290 nan 0.000 0.540 299 S N -0.821 115.018 115.700 0.232 0.000 2.704 299 S HA 0.840 5.311 4.470 0.001 0.000 0.296 299 S C -1.691 173.031 174.600 0.205 0.000 1.138 299 S CA -0.466 57.821 58.200 0.145 0.000 0.875 299 S CB 2.431 65.381 63.200 -0.417 0.000 1.151 299 S HN 0.446 nan 8.310 nan 0.000 0.500 300 P HA -0.030 nan 4.420 nan 0.000 0.219 300 P C 0.411 177.555 177.300 -0.261 0.000 1.146 300 P CA 1.321 64.334 63.100 -0.147 0.000 0.808 300 P CB -0.171 31.308 31.700 -0.369 0.000 0.779 301 Y N -0.876 119.406 120.300 -0.030 0.000 2.301 301 Y HA -0.086 4.465 4.550 0.001 0.000 0.295 301 Y C 2.640 178.548 175.900 0.013 0.000 1.119 301 Y CA 1.617 59.696 58.100 -0.036 0.000 1.162 301 Y CB -1.670 36.724 38.460 -0.110 0.000 1.046 301 Y HN 0.011 nan 8.280 nan 0.000 0.538 302 T N -3.336 111.302 114.554 0.140 0.000 2.821 302 T HA -0.235 4.115 4.350 0.001 0.000 0.267 302 T C 1.450 176.209 174.700 0.098 0.000 1.046 302 T CA 1.085 63.266 62.100 0.136 0.000 1.139 302 T CB -0.822 68.025 68.868 -0.035 0.000 0.871 302 T HN 0.432 nan 8.240 nan 0.000 0.454 303 W N 1.105 122.462 121.300 0.094 0.000 2.721 303 W HA 0.365 5.025 4.660 -0.001 0.000 0.245 303 W C 1.684 178.216 176.519 0.022 0.000 1.276 303 W CA -0.344 57.037 57.345 0.059 0.000 1.342 303 W CB -0.317 29.154 29.460 0.017 0.000 1.135 303 W HN 0.247 nan 8.180 nan 0.000 0.654 304 L N 0.367 121.698 121.223 0.180 0.000 2.418 304 L HA 0.020 4.361 4.340 0.001 0.000 0.218 304 L C 2.297 179.184 176.870 0.028 0.000 1.125 304 L CA 1.031 55.924 54.840 0.088 0.000 0.835 304 L CB -0.263 41.828 42.059 0.053 0.000 0.953 304 L HN 0.072 nan 8.230 nan 0.000 0.454 305 R N -2.942 117.543 120.500 -0.025 0.000 2.544 305 R HA 0.166 4.507 4.340 0.001 0.000 0.303 305 R C -0.438 175.624 176.300 -0.397 0.000 0.939 305 R CA -0.347 55.625 56.100 -0.213 0.000 1.102 305 R CB 0.273 30.390 30.300 -0.305 0.000 1.440 305 R HN -0.002 nan 8.270 nan 0.000 0.532 306 Y N 1.406 121.655 120.300 -0.085 0.000 2.562 306 Y HA 0.247 4.797 4.550 -0.001 0.000 0.343 306 Y C 0.222 176.052 175.900 -0.117 0.000 1.025 306 Y CA -1.278 56.731 58.100 -0.153 0.000 1.082 306 Y CB 1.627 39.909 38.460 -0.297 0.000 1.264 306 Y HN 0.049 nan 8.280 nan 0.000 0.478 307 D N -0.432 120.027 120.400 0.097 0.000 2.342 307 D HA 0.109 4.749 4.640 0.001 0.000 0.221 307 D C -0.141 176.209 176.300 0.083 0.000 1.101 307 D CA -0.152 53.929 54.000 0.136 0.000 0.837 307 D CB 0.121 40.990 40.800 0.114 0.000 0.938 307 D HN 0.598 nan 8.370 nan 0.000 0.508 308 R N -1.236 119.123 120.500 -0.235 0.000 2.739 308 R HA 0.519 4.860 4.340 0.001 0.000 0.271 308 R C -3.259 172.545 176.300 -0.828 0.000 1.010 308 R CA -1.816 54.095 56.100 -0.315 0.000 0.897 308 R CB 0.335 30.555 30.300 -0.133 0.000 1.236 308 R HN -0.268 nan 8.270 nan 0.000 0.466 309 P HA 0.071 nan 4.420 nan 0.000 0.271 309 P C -0.549 176.503 177.300 -0.412 0.000 1.233 309 P CA -0.223 62.631 63.100 -0.411 0.000 0.764 309 P CB 0.919 32.653 31.700 0.056 0.000 0.825 310 V N 3.860 123.464 119.914 -0.518 0.000 2.357 310 V HA 0.159 4.279 4.120 0.001 0.000 0.281 310 V C 0.881 176.802 176.094 -0.288 0.000 1.015 310 V CA -0.430 61.575 62.300 -0.491 0.000 0.827 310 V CB 1.114 32.385 31.823 -0.920 0.000 1.018 310 V HN 0.662 nan 8.190 nan 0.000 0.432 311 S N 2.990 118.587 115.700 -0.172 0.000 2.655 311 S HA 0.224 4.695 4.470 0.001 0.000 0.265 311 S C 1.281 175.811 174.600 -0.118 0.000 1.240 311 S CA 0.199 58.358 58.200 -0.068 0.000 0.986 311 S CB 1.291 64.480 63.200 -0.017 0.000 0.985 311 S HN 0.558 nan 8.310 nan 0.000 0.562 312 T N 1.311 115.840 114.554 -0.043 0.000 2.746 312 T HA 0.020 4.371 4.350 0.001 0.000 0.267 312 T C 2.063 176.724 174.700 -0.064 0.000 1.039 312 T CA 1.684 63.761 62.100 -0.038 0.000 1.142 312 T CB -1.225 67.682 68.868 0.065 0.000 0.866 312 T HN 0.846 nan 8.240 nan 0.000 0.444 313 G N 1.262 110.036 108.800 -0.043 0.000 2.476 313 G HA2 -0.300 3.661 3.960 0.001 0.000 0.218 313 G HA3 -0.300 3.661 3.960 0.001 0.000 0.218 313 G C 1.585 176.411 174.900 -0.124 0.000 1.164 313 G CA 0.965 46.027 45.100 -0.063 0.000 0.768 313 G HN 0.409 nan 8.290 nan 0.000 0.560 314 R N -0.051 120.365 120.500 -0.139 0.000 2.081 314 R HA -0.050 4.291 4.340 0.001 0.000 0.235 314 R C 2.641 178.791 176.300 -0.249 0.000 1.131 314 R CA 1.381 57.378 56.100 -0.171 0.000 0.960 314 R CB -0.174 30.019 30.300 -0.179 0.000 0.856 314 R HN 0.254 nan 8.270 nan 0.000 0.436 315 R N 0.818 121.112 120.500 -0.343 0.000 2.096 315 R HA -0.046 4.295 4.340 0.001 0.000 0.235 315 R C 1.971 177.921 176.300 -0.584 0.000 1.127 315 R CA 1.461 57.230 56.100 -0.552 0.000 0.968 315 R CB -0.491 29.352 30.300 -0.761 0.000 0.861 315 R HN 0.296 nan 8.270 nan 0.000 0.440 316 I N 0.038 120.396 120.570 -0.354 0.000 2.127 316 I HA -0.281 3.890 4.170 0.001 0.000 0.241 316 I C 2.299 178.197 176.117 -0.364 0.000 1.075 316 I CA 1.582 62.752 61.300 -0.216 0.000 1.334 316 I CB -0.468 37.446 38.000 -0.144 0.000 1.040 316 I HN 0.282 nan 8.210 nan 0.000 0.405 317 A N 0.285 122.914 122.820 -0.318 0.000 1.933 317 A HA -0.226 4.095 4.320 0.001 0.000 0.218 317 A C 2.334 179.883 177.584 -0.058 0.000 1.175 317 A CA 1.673 53.525 52.037 -0.309 0.000 0.628 317 A CB -0.606 18.272 19.000 -0.203 0.000 0.814 317 A HN 0.359 nan 8.150 nan 0.000 0.444 318 M N -1.288 118.266 119.600 -0.077 0.000 2.086 318 M HA -0.175 4.306 4.480 0.001 0.000 0.261 318 M C 2.181 178.496 176.300 0.026 0.000 1.067 318 M CA 2.047 57.334 55.300 -0.021 0.000 1.116 318 M CB -0.272 32.264 32.600 -0.106 0.000 1.348 318 M HN 0.557 nan 8.290 nan 0.000 0.407 319 E N 1.074 121.283 120.200 0.014 0.000 2.051 319 E HA -0.165 4.185 4.350 0.001 0.000 0.192 319 E C 1.640 178.317 176.600 0.128 0.000 0.991 319 E CA 1.568 58.061 56.400 0.156 0.000 0.799 319 E CB -0.288 29.671 29.700 0.431 0.000 0.748 319 E HN 0.490 nan 8.360 nan 0.000 0.449 320 I N 0.317 120.882 120.570 -0.008 0.000 2.163 320 I HA -0.284 3.887 4.170 0.001 0.000 0.243 320 I C 2.804 179.049 176.117 0.213 0.000 1.085 320 I CA 1.508 62.824 61.300 0.027 0.000 1.347 320 I CB -0.389 37.468 38.000 -0.239 0.000 1.044 320 I HN 0.153 nan 8.210 nan 0.000 0.408 321 R N 1.265 121.959 120.500 0.324 0.000 2.081 321 R HA -0.192 4.149 4.340 0.001 0.000 0.235 321 R C 2.075 178.453 176.300 0.130 0.000 1.131 321 R CA 1.710 57.977 56.100 0.277 0.000 0.960 321 R CB -0.127 30.299 30.300 0.212 0.000 0.856 321 R HN 0.402 nan 8.270 nan 0.000 0.436 322 E N -0.248 120.018 120.200 0.110 0.000 2.152 322 E HA -0.125 4.225 4.350 0.001 0.000 0.192 322 E C 1.888 178.536 176.600 0.080 0.000 0.983 322 E CA 0.839 57.286 56.400 0.079 0.000 0.818 322 E CB 0.015 29.759 29.700 0.075 0.000 0.758 322 E HN 0.481 nan 8.360 nan 0.000 0.467 323 A N 1.290 124.173 122.820 0.106 0.000 1.898 323 A HA -0.151 4.169 4.320 0.001 0.000 0.216 323 A C 2.147 179.781 177.584 0.083 0.000 1.181 323 A CA 0.935 53.030 52.037 0.096 0.000 0.620 323 A CB -0.478 18.601 19.000 0.132 0.000 0.819 323 A HN 0.109 nan 8.150 nan 0.000 0.442 324 I N -0.424 120.206 120.570 0.100 0.000 2.179 324 I HA -0.258 3.913 4.170 0.001 0.000 0.242 324 I C 2.458 178.604 176.117 0.050 0.000 1.088 324 I CA 1.660 63.009 61.300 0.081 0.000 1.357 324 I CB -0.402 37.658 38.000 0.099 0.000 1.051 324 I HN 0.402 nan 8.210 nan 0.000 0.409 325 E N 0.583 120.809 120.200 0.043 0.000 2.204 325 E HA -0.164 4.187 4.350 0.001 0.000 0.194 325 E C 1.133 177.747 176.600 0.024 0.000 0.989 325 E CA 0.791 57.206 56.400 0.025 0.000 0.824 325 E CB -0.060 29.651 29.700 0.019 0.000 0.756 325 E HN 0.441 nan 8.360 nan 0.000 0.477 326 N N 1.070 119.788 118.700 0.030 0.000 2.322 326 N HA -0.044 4.697 4.740 0.001 0.000 0.194 326 N C -0.535 174.988 175.510 0.021 0.000 1.126 326 N CA 0.319 53.383 53.050 0.023 0.000 0.845 326 N CB 0.406 38.907 38.487 0.024 0.000 0.976 326 N HN 0.025 nan 8.380 nan 0.000 0.475 327 D N 0.641 121.057 120.400 0.026 0.000 2.689 327 D HA -0.204 4.436 4.640 0.001 0.000 0.237 327 D C 0.107 176.420 176.300 0.022 0.000 1.148 327 D CA 0.700 54.715 54.000 0.025 0.000 0.656 327 D CB -1.006 39.805 40.800 0.017 0.000 1.050 327 D HN 0.521 nan 8.370 nan 0.000 0.426 328 M N -2.262 117.355 119.600 0.028 0.000 2.848 328 M HA 0.268 4.749 4.480 0.001 0.000 0.420 328 M C 0.921 177.239 176.300 0.030 0.000 1.304 328 M CA -0.720 54.590 55.300 0.016 0.000 0.844 328 M CB 0.350 32.949 32.600 -0.001 0.000 1.451 328 M HN 0.001 nan 8.290 nan 0.000 0.511 329 L N 2.752 124.009 121.223 0.057 0.000 2.079 329 L HA -0.159 4.182 4.340 0.001 0.000 0.210 329 L C 2.797 179.723 176.870 0.093 0.000 1.081 329 L CA 2.444 57.340 54.840 0.093 0.000 0.752 329 L CB -0.421 41.700 42.059 0.103 0.000 0.896 329 L HN 0.649 nan 8.230 nan 0.000 0.433 330 E N -0.598 119.639 120.200 0.062 0.000 2.204 330 E HA -0.246 4.104 4.350 0.001 0.000 0.195 330 E C 1.554 178.167 176.600 0.023 0.000 0.990 330 E CA 1.097 57.532 56.400 0.058 0.000 0.821 330 E CB -0.471 29.253 29.700 0.040 0.000 0.750 330 E HN 0.480 nan 8.360 nan 0.000 0.477 331 K N 1.074 121.450 120.400 -0.040 0.000 2.217 331 K HA -0.017 4.304 4.320 0.001 0.000 0.202 331 K C 2.197 178.588 176.600 -0.348 0.000 1.051 331 K CA 1.279 57.459 56.287 -0.178 0.000 0.952 331 K CB -0.140 32.244 32.500 -0.193 0.000 0.736 331 K HN 0.330 nan 8.250 nan 0.000 0.453 332 V N -1.718 118.121 119.914 -0.125 0.000 3.542 332 V HA 0.296 4.417 4.120 0.001 0.000 0.296 332 V C 0.556 176.917 176.094 0.445 0.000 1.364 332 V CA -0.195 62.101 62.300 -0.007 0.000 1.118 332 V CB -0.552 31.415 31.823 0.241 0.000 0.972 332 V HN -0.058 nan 8.190 nan 0.000 0.430 333 L N 1.573 122.999 121.223 0.338 0.000 2.362 333 L HA 0.826 5.167 4.340 0.001 0.000 0.271 333 L C 0.174 177.245 176.870 0.335 0.000 1.002 333 L CA -0.117 54.944 54.840 0.367 0.000 0.818 333 L CB 2.265 44.488 42.059 0.274 0.000 1.298 333 L HN 0.373 nan 8.230 nan 0.000 0.420 334 T N 0.000 114.750 114.554 0.326 0.000 3.816 334 T HA 0.000 4.351 4.350 0.001 0.000 0.228 334 T CA 0.000 62.222 62.100 0.203 0.000 1.349 334 T CB 0.000 68.951 68.868 0.138 0.000 0.612 334 T HN 0.000 nan 8.240 nan 0.000 0.658