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 3lm6_1_A DATA FIRST_RESID 2 DATA SEQUENCE KLTGKQTWVF EHPIFVNSAG TAAGPKEKDG PLGSLFDKTY DEXHCNQKSW DATA SEQUENCE EXAERQLXED AVNVALQKNN LTKDDIDLLL AGDLLNQNVT ANYVARHLKI DATA SEQUENCE PFLCXFGACS TSXETVAVAS ALVDGGFAKR ALAATSSHNA TAERQFRYPT DATA SEQUENCE EYGGQKPDTA TSTVTGSGAV VISQTPGDIQ ITSATVGKVS DLGITDPFDX DATA SEQUENCE GSAXAPAAAD TIKQHFKDLN RTADDYDLIL TGDLSGVGSP IVKDILKEDG DATA SEQUENCE YPVGTKHDDC GLLIYTPDQQ VFAGGSGCAC SAVVTYSHIF KQLREGKLNR DATA SEQUENCE VFVVATGALL SPTXIQQKET IPTIAHGVVF ERA 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.583 176.600 -0.028 0.000 0.988 2 K CA 0.000 56.251 56.287 -0.061 0.000 0.838 2 K CB 0.000 32.447 32.500 -0.089 0.000 1.064 3 L N 3.941 125.171 121.223 0.011 0.000 2.433 3 L HA 0.162 4.498 4.340 -0.006 0.000 0.275 3 L C -0.989 175.909 176.870 0.047 0.000 1.128 3 L CA 1.066 55.971 54.840 0.108 0.000 0.875 3 L CB 0.534 42.659 42.059 0.111 0.000 1.171 3 L HN 0.124 nan 8.230 nan 0.000 0.463 4 T N 4.231 118.804 114.554 0.032 0.000 2.807 4 T HA 0.646 4.992 4.350 -0.006 0.000 0.279 4 T C 0.387 175.074 174.700 -0.022 0.000 0.993 4 T CA 0.337 62.428 62.100 -0.015 0.000 0.970 4 T CB 1.660 70.497 68.868 -0.051 0.000 0.950 4 T HN 1.056 nan 8.240 nan 0.000 0.441 5 G N 2.979 111.766 108.800 -0.020 0.000 2.539 5 G HA2 -0.263 3.694 3.960 -0.006 0.000 0.256 5 G HA3 -0.263 3.694 3.960 -0.006 0.000 0.256 5 G C 0.697 175.592 174.900 -0.009 0.000 1.233 5 G CA 0.530 45.615 45.100 -0.024 0.000 0.936 5 G HN 0.709 nan 8.290 nan 0.000 0.571 6 K N -0.262 120.127 120.400 -0.019 0.000 2.128 6 K HA 0.165 4.481 4.320 -0.006 0.000 0.202 6 K C 1.862 178.455 176.600 -0.011 0.000 1.050 6 K CA 1.534 57.815 56.287 -0.009 0.000 0.966 6 K CB 0.014 32.504 32.500 -0.016 0.000 0.759 6 K HN 0.553 nan 8.250 nan 0.000 0.454 7 Q N -0.340 119.434 119.800 -0.043 0.000 2.057 7 Q HA 0.155 4.492 4.340 -0.006 0.000 0.216 7 Q C -1.045 174.846 176.000 -0.181 0.000 0.788 7 Q CA -0.163 55.586 55.803 -0.090 0.000 1.053 7 Q CB 2.059 30.743 28.738 -0.090 0.000 1.210 7 Q HN -0.060 nan 8.270 nan 0.000 0.455 8 T N 0.968 115.452 114.554 -0.117 0.000 2.797 8 T HA 0.373 4.719 4.350 -0.006 0.000 0.279 8 T C -1.174 173.518 174.700 -0.013 0.000 0.991 8 T CA -0.443 61.571 62.100 -0.143 0.000 0.979 8 T CB 0.946 69.736 68.868 -0.130 0.000 0.943 8 T HN 0.121 nan 8.240 nan 0.000 0.444 9 W N 2.611 123.790 121.300 -0.202 0.000 2.391 9 W HA 0.570 5.230 4.660 0.001 0.000 0.311 9 W C -0.802 175.319 176.519 -0.663 0.000 1.087 9 W CA -1.195 55.927 57.345 -0.371 0.000 1.209 9 W CB 0.519 29.756 29.460 -0.371 0.000 1.273 9 W HN 0.234 nan 8.180 nan 0.000 0.482 10 V N 5.650 125.374 119.914 -0.316 0.000 2.334 10 V HA 0.287 4.403 4.120 -0.006 0.000 0.281 10 V C -0.267 175.612 176.094 -0.358 0.000 1.016 10 V CA -0.931 61.145 62.300 -0.372 0.000 0.832 10 V CB 0.106 31.831 31.823 -0.163 0.000 0.999 10 V HN 0.146 nan 8.190 nan 0.000 0.439 11 F N 2.633 122.611 119.950 0.048 0.000 2.495 11 F HA 0.295 4.820 4.527 -0.004 0.000 0.365 11 F C 1.565 177.343 175.800 -0.035 0.000 1.090 11 F CA -0.255 57.754 58.000 0.015 0.000 1.235 11 F CB 0.413 39.428 39.000 0.024 0.000 1.119 11 F HN 0.551 nan 8.300 nan 0.000 0.562 12 E N 1.038 121.287 120.200 0.082 0.000 2.051 12 E HA -0.082 4.264 4.350 -0.006 0.000 0.189 12 E C 0.219 176.728 176.600 -0.153 0.000 0.979 12 E CA 0.747 57.087 56.400 -0.101 0.000 0.803 12 E CB -0.039 29.509 29.700 -0.253 0.000 0.761 12 E HN 0.483 nan 8.360 nan 0.000 0.451 13 H N 0.928 120.037 119.070 0.065 0.000 2.582 13 H HA 0.195 4.747 4.556 -0.007 0.000 0.345 13 H C -2.173 173.155 175.328 0.000 0.000 1.104 13 H CA -2.235 53.833 56.048 0.034 0.000 1.390 13 H CB 0.387 30.164 29.762 0.024 0.000 1.461 13 H HN -0.048 nan 8.280 nan 0.000 0.551 14 P HA 0.022 nan 4.420 nan 0.000 0.267 14 P C -0.280 176.838 177.300 -0.302 0.000 1.209 14 P CA 0.172 63.175 63.100 -0.162 0.000 0.763 14 P CB 0.426 32.088 31.700 -0.064 0.000 0.816 15 I N 4.967 125.253 120.570 -0.473 0.000 2.378 15 I HA 0.409 4.575 4.170 -0.006 0.000 0.291 15 I C 0.026 175.825 176.117 -0.529 0.000 0.992 15 I CA -0.611 60.469 61.300 -0.367 0.000 1.154 15 I CB 0.388 38.172 38.000 -0.361 0.000 1.315 15 I HN 0.236 nan 8.210 nan 0.000 0.448 16 F N 4.430 124.368 119.950 -0.020 0.000 2.598 16 F HA 0.554 5.079 4.527 -0.004 0.000 0.327 16 F C 0.233 176.014 175.800 -0.031 0.000 1.057 16 F CA -1.157 56.833 58.000 -0.015 0.000 0.957 16 F CB 1.525 40.512 39.000 -0.022 0.000 1.278 16 F HN -0.049 nan 8.300 nan 0.000 0.484 17 V N 1.963 121.965 119.914 0.147 0.000 2.348 17 V HA 0.153 4.269 4.120 -0.006 0.000 0.270 17 V C 0.032 176.115 176.094 -0.019 0.000 1.037 17 V CA -0.408 61.892 62.300 -0.000 0.000 0.872 17 V CB 0.768 32.455 31.823 -0.228 0.000 1.002 17 V HN 0.756 nan 8.190 nan 0.000 0.464 18 N N 2.636 121.336 118.700 0.001 0.000 2.333 18 N HA 0.004 4.740 4.740 -0.006 0.000 0.178 18 N C 0.270 175.762 175.510 -0.029 0.000 1.018 18 N CA 0.694 53.734 53.050 -0.018 0.000 0.882 18 N CB 0.225 38.708 38.487 -0.006 0.000 0.984 18 N HN 0.742 nan 8.380 nan 0.000 0.434 19 S N -1.310 114.375 115.700 -0.024 0.000 2.565 19 S HA 0.768 5.234 4.470 -0.006 0.000 0.274 19 S C -1.718 172.892 174.600 0.016 0.000 1.144 19 S CA -1.106 57.093 58.200 -0.002 0.000 0.849 19 S CB 1.663 64.869 63.200 0.010 0.000 1.103 19 S HN 0.117 nan 8.310 nan 0.000 0.455 20 A N 0.440 123.301 122.820 0.069 0.000 2.449 20 A HA 0.986 5.302 4.320 -0.006 0.000 0.302 20 A C -0.027 177.626 177.584 0.116 0.000 1.048 20 A CA -0.402 51.693 52.037 0.096 0.000 0.708 20 A CB 1.488 20.662 19.000 0.290 0.000 1.274 20 A HN 1.854 nan 8.150 nan 0.000 0.410 21 G N 0.235 109.102 108.800 0.111 0.000 2.571 21 G HA2 0.766 4.722 3.960 -0.006 0.000 0.304 21 G HA3 0.766 4.722 3.960 -0.006 0.000 0.304 21 G C -0.634 174.372 174.900 0.177 0.000 1.314 21 G CA -0.034 45.146 45.100 0.133 0.000 0.975 21 G HN 1.500 nan 8.290 nan 0.000 0.485 22 T N -2.095 112.562 114.554 0.172 0.000 2.956 22 T HA 0.813 5.159 4.350 -0.006 0.000 0.312 22 T C -0.612 174.154 174.700 0.110 0.000 1.151 22 T CA -0.412 61.780 62.100 0.154 0.000 1.024 22 T CB 1.883 70.879 68.868 0.214 0.000 1.140 22 T HN 1.746 nan 8.240 nan 0.000 0.473 23 A N 1.178 124.013 122.820 0.025 0.000 2.475 23 A HA 1.054 5.371 4.320 -0.006 0.000 0.301 23 A C -0.497 177.004 177.584 -0.139 0.000 1.059 23 A CA -0.599 51.455 52.037 0.028 0.000 0.710 23 A CB 1.523 20.602 19.000 0.131 0.000 1.288 23 A HN 1.924 nan 8.150 nan 0.000 0.408 24 A N 0.484 123.212 122.820 -0.153 0.000 2.594 24 A HA 0.883 5.199 4.320 -0.006 0.000 0.291 24 A C 0.252 177.822 177.584 -0.023 0.000 1.105 24 A CA -0.073 51.795 52.037 -0.281 0.000 0.694 24 A CB 0.913 19.390 19.000 -0.871 0.000 1.291 24 A HN 2.079 nan 8.150 nan 0.000 0.410 25 G N -0.265 108.503 108.800 -0.053 0.000 2.535 25 G HA2 0.518 4.474 3.960 -0.006 0.000 0.282 25 G HA3 0.518 4.474 3.960 -0.006 0.000 0.282 25 G C -1.123 173.821 174.900 0.073 0.000 1.350 25 G CA -0.579 44.537 45.100 0.027 0.000 1.039 25 G HN 0.463 nan 8.290 nan 0.000 0.509 26 P HA -0.145 nan 4.420 nan 0.000 0.214 26 P C 1.476 178.826 177.300 0.084 0.000 1.163 26 P CA 1.503 64.656 63.100 0.089 0.000 0.883 26 P CB 0.153 31.899 31.700 0.077 0.000 0.788 27 K N -0.290 120.144 120.400 0.057 0.000 2.152 27 K HA -0.174 4.142 4.320 -0.006 0.000 0.206 27 K C 1.988 178.732 176.600 0.239 0.000 1.048 27 K CA 1.457 57.786 56.287 0.070 0.000 0.933 27 K CB -0.059 32.413 32.500 -0.047 0.000 0.721 27 K HN -0.026 nan 8.250 nan 0.000 0.447 28 E N 0.396 120.743 120.200 0.244 0.000 2.051 28 E HA -0.128 4.218 4.350 -0.006 0.000 0.189 28 E C 1.661 178.480 176.600 0.365 0.000 0.979 28 E CA 1.009 57.578 56.400 0.283 0.000 0.803 28 E CB -0.045 29.654 29.700 -0.002 0.000 0.761 28 E HN 0.195 nan 8.360 nan 0.000 0.451 29 K N 0.757 121.320 120.400 0.271 0.000 2.113 29 K HA -0.208 4.108 4.320 -0.006 0.000 0.208 29 K C 0.478 177.176 176.600 0.164 0.000 1.047 29 K CA 1.869 58.310 56.287 0.257 0.000 0.928 29 K CB -0.077 32.525 32.500 0.170 0.000 0.716 29 K HN 0.064 nan 8.250 nan 0.000 0.446 30 D N -0.136 120.346 120.400 0.136 0.000 2.340 30 D HA 0.066 4.702 4.640 -0.006 0.000 0.220 30 D C 0.593 176.947 176.300 0.089 0.000 1.039 30 D CA 0.325 54.377 54.000 0.087 0.000 0.866 30 D CB 0.523 41.360 40.800 0.062 0.000 0.913 30 D HN 0.326 nan 8.370 nan 0.000 0.523 31 G N 1.251 110.136 108.800 0.142 0.000 2.621 31 G HA2 0.162 4.118 3.960 -0.006 0.000 0.271 31 G HA3 0.162 4.118 3.960 -0.006 0.000 0.271 31 G C -1.370 173.545 174.900 0.025 0.000 1.236 31 G CA -0.912 44.265 45.100 0.129 0.000 0.958 31 G HN -0.068 nan 8.290 nan 0.000 0.512 32 P HA 0.007 nan 4.420 nan 0.000 0.239 32 P C 0.908 178.097 177.300 -0.184 0.000 1.184 32 P CA 0.840 63.888 63.100 -0.088 0.000 0.760 32 P CB 0.173 31.822 31.700 -0.084 0.000 0.884 33 L N -2.275 118.807 121.223 -0.235 0.000 2.966 33 L HA 0.317 4.653 4.340 -0.006 0.000 0.262 33 L C 2.437 178.861 176.870 -0.743 0.000 1.165 33 L CA 0.262 54.826 54.840 -0.460 0.000 0.978 33 L CB -0.487 41.282 42.059 -0.483 0.000 1.337 33 L HN -0.090 nan 8.230 nan 0.000 0.563 34 G N 1.072 109.658 108.800 -0.358 0.000 2.507 34 G HA2 -0.342 3.614 3.960 -0.006 0.000 0.221 34 G HA3 -0.342 3.614 3.960 -0.006 0.000 0.221 34 G C 1.652 176.417 174.900 -0.224 0.000 1.119 34 G CA 1.425 46.423 45.100 -0.170 0.000 0.751 34 G HN 0.504 nan 8.290 nan 0.000 0.574 35 S N -0.083 115.480 115.700 -0.227 0.000 2.522 35 S HA 0.189 4.655 4.470 -0.006 0.000 0.227 35 S C 1.981 176.473 174.600 -0.181 0.000 0.986 35 S CA 0.435 58.550 58.200 -0.143 0.000 0.929 35 S CB -0.078 63.063 63.200 -0.098 0.000 0.769 35 S HN 0.317 nan 8.310 nan 0.000 0.529 36 L N -0.230 120.771 121.223 -0.370 0.000 2.529 36 L HA 0.372 4.708 4.340 -0.006 0.000 0.223 36 L C -0.176 176.584 176.870 -0.183 0.000 1.113 36 L CA -0.241 54.431 54.840 -0.279 0.000 0.861 36 L CB -0.218 41.660 42.059 -0.302 0.000 1.012 36 L HN 0.202 nan 8.230 nan 0.000 0.461 37 F N 0.554 120.512 119.950 0.014 0.000 2.418 37 F HA 0.059 4.581 4.527 -0.007 0.000 0.341 37 F C 1.618 177.433 175.800 0.025 0.000 1.120 37 F CA -0.675 57.338 58.000 0.022 0.000 1.232 37 F CB 0.196 39.207 39.000 0.018 0.000 1.175 37 F HN -0.067 nan 8.300 nan 0.000 0.569 38 D N 0.344 120.888 120.400 0.240 0.000 2.149 38 D HA -0.096 4.540 4.640 -0.006 0.000 0.201 38 D C 0.672 177.034 176.300 0.104 0.000 0.972 38 D CA 1.484 55.567 54.000 0.139 0.000 0.835 38 D CB 0.223 41.097 40.800 0.124 0.000 0.966 38 D HN 0.204 nan 8.370 nan 0.000 0.476 39 K N 0.397 120.866 120.400 0.116 0.000 2.468 39 K HA 0.329 4.645 4.320 -0.006 0.000 0.252 39 K C -1.069 175.554 176.600 0.039 0.000 0.932 39 K CA -0.529 55.779 56.287 0.035 0.000 0.794 39 K CB 2.052 34.578 32.500 0.044 0.000 1.241 39 K HN -0.014 nan 8.250 nan 0.000 0.428 40 T N -0.431 114.072 114.554 -0.084 0.000 2.865 40 T HA 0.677 5.023 4.350 -0.006 0.000 0.294 40 T C -1.182 173.361 174.700 -0.263 0.000 1.119 40 T CA -0.639 61.451 62.100 -0.017 0.000 1.007 40 T CB 0.771 69.692 68.868 0.087 0.000 1.225 40 T HN 0.333 nan 8.240 nan 0.000 0.515 41 Y N -0.531 119.800 120.300 0.052 0.000 2.553 41 Y HA 0.460 5.006 4.550 -0.007 0.000 0.347 41 Y C 0.538 176.474 175.900 0.060 0.000 1.019 41 Y CA -1.074 57.061 58.100 0.059 0.000 1.032 41 Y CB 2.106 40.606 38.460 0.068 0.000 1.284 41 Y HN 0.674 nan 8.280 nan 0.000 0.466 42 D N 0.176 120.702 120.400 0.210 0.000 2.366 42 D HA 0.008 4.644 4.640 -0.006 0.000 0.205 42 D C 0.400 176.794 176.300 0.157 0.000 1.022 42 D CA 0.752 54.838 54.000 0.144 0.000 0.868 42 D CB 0.761 41.621 40.800 0.101 0.000 0.953 42 D HN 0.586 nan 8.370 nan 0.000 0.514 46 C N 2.826 122.170 119.300 0.074 0.000 4.167 46 C HA -0.190 4.266 4.460 -0.006 0.000 0.302 46 C C 0.815 175.766 174.990 -0.064 0.000 1.384 46 C CA 0.900 59.726 59.018 -0.321 0.000 2.041 46 C CB -2.396 24.877 27.740 -0.779 0.000 1.303 46 C HN 0.742 nan 8.230 nan 0.000 0.718 47 N N -1.317 117.451 118.700 0.113 0.000 2.725 47 N HA -0.170 4.566 4.740 -0.006 0.000 0.249 47 N C -0.079 175.454 175.510 0.038 0.000 1.103 47 N CA 1.714 54.820 53.050 0.095 0.000 0.707 47 N CB -0.237 38.338 38.487 0.145 0.000 1.043 47 N HN 0.828 nan 8.380 nan 0.000 0.553 48 Q N -0.190 119.634 119.800 0.041 0.000 2.399 48 Q HA 0.308 4.644 4.340 -0.006 0.000 0.276 48 Q C 1.415 177.417 176.000 0.004 0.000 1.098 48 Q CA -0.614 55.194 55.803 0.009 0.000 0.827 48 Q CB 1.154 29.890 28.738 -0.003 0.000 1.386 48 Q HN 0.335 nan 8.270 nan 0.000 0.443 49 K N -0.846 119.522 120.400 -0.053 0.000 2.155 49 K HA 0.011 4.327 4.320 -0.006 0.000 0.203 49 K C 0.812 177.347 176.600 -0.108 0.000 1.052 49 K CA 0.869 57.094 56.287 -0.103 0.000 0.948 49 K CB 0.126 32.563 32.500 -0.104 0.000 0.728 49 K HN 0.467 nan 8.250 nan 0.000 0.448 50 S N -1.432 114.207 115.700 -0.102 0.000 2.661 50 S HA 0.236 4.702 4.470 -0.006 0.000 0.285 50 S C 0.074 174.555 174.600 -0.200 0.000 1.138 50 S CA -1.171 56.897 58.200 -0.220 0.000 0.855 50 S CB 0.316 63.413 63.200 -0.171 0.000 1.136 50 S HN 0.362 nan 8.310 nan 0.000 0.484 51 W N 0.827 121.989 121.300 -0.230 0.000 2.338 51 W HA -0.006 4.651 4.660 -0.006 0.000 0.304 51 W C 1.080 177.347 176.519 -0.420 0.000 1.212 51 W CA 0.425 57.495 57.345 -0.458 0.000 1.264 51 W CB -0.287 28.922 29.460 -0.418 0.000 1.142 51 W HN 0.658 nan 8.180 nan 0.000 0.512 55 E N 0.488 120.697 120.200 0.015 0.000 2.118 55 E HA -0.254 4.092 4.350 -0.006 0.000 0.195 55 E C 2.056 178.683 176.600 0.045 0.000 0.992 55 E CA 1.640 58.086 56.400 0.076 0.000 0.804 55 E CB -0.086 29.652 29.700 0.064 0.000 0.741 55 E HN 0.509 nan 8.360 nan 0.000 0.458 56 R N 0.255 120.767 120.500 0.019 0.000 2.073 56 R HA -0.216 4.121 4.340 -0.006 0.000 0.234 56 R C 2.465 178.778 176.300 0.022 0.000 1.134 56 R CA 1.956 58.071 56.100 0.026 0.000 0.952 56 R CB -0.174 30.126 30.300 0.001 0.000 0.850 56 R HN 0.067 nan 8.270 nan 0.000 0.433 57 Q N 0.153 119.950 119.800 -0.005 0.000 2.181 57 Q HA -0.088 4.248 4.340 -0.006 0.000 0.205 57 Q C 0.052 176.072 176.000 0.033 0.000 0.980 57 Q CA 1.116 56.918 55.803 -0.001 0.000 0.862 57 Q CB -0.171 28.533 28.738 -0.057 0.000 0.905 57 Q HN 0.137 nan 8.270 nan 0.000 0.429 61 D N 2.011 122.479 120.400 0.114 0.000 2.092 61 D HA -0.089 4.547 4.640 -0.006 0.000 0.193 61 D C 1.819 178.186 176.300 0.111 0.000 0.994 61 D CA 1.794 55.869 54.000 0.124 0.000 0.828 61 D CB 0.010 40.911 40.800 0.168 0.000 0.963 61 D HN 0.212 nan 8.370 nan 0.000 0.450 62 A N 0.902 123.789 122.820 0.111 0.000 1.883 62 A HA -0.166 4.151 4.320 -0.006 0.000 0.217 62 A C 2.611 180.254 177.584 0.100 0.000 1.186 62 A CA 1.511 53.614 52.037 0.111 0.000 0.624 62 A CB -0.843 18.228 19.000 0.119 0.000 0.822 62 A HN 0.153 nan 8.150 nan 0.000 0.444 63 V N 0.925 120.897 119.914 0.096 0.000 2.295 63 V HA -0.255 3.861 4.120 -0.006 0.000 0.246 63 V C 2.323 178.462 176.094 0.075 0.000 1.049 63 V CA 2.104 64.454 62.300 0.082 0.000 1.024 63 V CB -0.934 30.939 31.823 0.082 0.000 0.648 63 V HN 0.567 nan 8.190 nan 0.000 0.447 64 N N 0.055 118.806 118.700 0.085 0.000 2.120 64 N HA -0.134 4.602 4.740 -0.006 0.000 0.188 64 N C 1.864 177.414 175.510 0.067 0.000 1.024 64 N CA 1.523 54.620 53.050 0.078 0.000 0.852 64 N CB -0.476 38.065 38.487 0.090 0.000 1.003 64 N HN 0.408 nan 8.380 nan 0.000 0.424 65 V N 1.428 121.386 119.914 0.074 0.000 2.407 65 V HA -0.132 3.984 4.120 -0.006 0.000 0.248 65 V C 2.177 178.308 176.094 0.062 0.000 1.055 65 V CA 1.966 64.307 62.300 0.068 0.000 1.049 65 V CB -0.636 31.235 31.823 0.080 0.000 0.662 65 V HN 0.278 nan 8.190 nan 0.000 0.455 66 A N -0.241 122.616 122.820 0.063 0.000 1.898 66 A HA -0.060 4.256 4.320 -0.006 0.000 0.216 66 A C 2.146 179.753 177.584 0.038 0.000 1.181 66 A CA 1.900 53.968 52.037 0.051 0.000 0.620 66 A CB -0.546 18.481 19.000 0.046 0.000 0.819 66 A HN 0.573 nan 8.150 nan 0.000 0.442 67 L N -0.958 120.288 121.223 0.038 0.000 2.093 67 L HA -0.187 4.150 4.340 -0.006 0.000 0.208 67 L C 2.903 179.789 176.870 0.026 0.000 1.085 67 L CA 1.041 55.898 54.840 0.029 0.000 0.755 67 L CB -0.517 41.559 42.059 0.028 0.000 0.904 67 L HN 0.394 nan 8.230 nan 0.000 0.435 68 Q N 0.626 120.446 119.800 0.033 0.000 2.050 68 Q HA -0.204 4.132 4.340 -0.006 0.000 0.202 68 Q C 2.211 178.225 176.000 0.024 0.000 0.980 68 Q CA 1.553 57.373 55.803 0.030 0.000 0.840 68 Q CB -0.083 28.677 28.738 0.036 0.000 0.898 68 Q HN 0.486 nan 8.270 nan 0.000 0.424 69 K N 0.409 120.825 120.400 0.028 0.000 2.103 69 K HA -0.158 4.158 4.320 -0.006 0.000 0.207 69 K C 1.503 178.110 176.600 0.012 0.000 1.048 69 K CA 1.319 57.619 56.287 0.022 0.000 0.930 69 K CB -0.113 32.405 32.500 0.030 0.000 0.716 69 K HN 0.040 nan 8.250 nan 0.000 0.444 70 N N 0.934 119.639 118.700 0.010 0.000 2.314 70 N HA -0.057 4.679 4.740 -0.006 0.000 0.200 70 N C -0.587 174.923 175.510 0.000 0.000 1.135 70 N CA 0.002 53.052 53.050 0.000 0.000 0.835 70 N CB -0.159 38.327 38.487 -0.002 0.000 0.989 70 N HN 0.076 nan 8.380 nan 0.000 0.478 71 N N -0.565 118.138 118.700 0.005 0.000 2.725 71 N HA -0.195 4.541 4.740 -0.006 0.000 0.251 71 N C -1.625 173.888 175.510 0.004 0.000 1.031 71 N CA 0.443 53.496 53.050 0.005 0.000 0.720 71 N CB -1.161 37.327 38.487 0.000 0.000 0.930 71 N HN 0.147 nan 8.380 nan 0.000 0.543 72 L N -0.556 120.671 121.223 0.007 0.000 2.303 72 L HA 0.761 5.098 4.340 -0.006 0.000 0.266 72 L C 0.804 177.678 176.870 0.008 0.000 1.011 72 L CA -0.422 54.421 54.840 0.006 0.000 0.818 72 L CB 1.664 43.727 42.059 0.006 0.000 1.326 72 L HN 0.218 nan 8.230 nan 0.000 0.435 73 T N -1.017 113.539 114.554 0.003 0.000 2.916 73 T HA 0.324 4.670 4.350 -0.006 0.000 0.292 73 T C 0.834 175.529 174.700 -0.009 0.000 1.064 73 T CA -0.457 61.643 62.100 -0.001 0.000 1.011 73 T CB 1.150 70.017 68.868 -0.001 0.000 1.152 73 T HN 0.689 nan 8.240 nan 0.000 0.510 74 K N 1.140 121.525 120.400 -0.025 0.000 2.218 74 K HA -0.130 4.186 4.320 -0.006 0.000 0.205 74 K C 0.562 177.145 176.600 -0.028 0.000 1.046 74 K CA 1.815 58.077 56.287 -0.041 0.000 0.933 74 K CB -0.139 32.304 32.500 -0.096 0.000 0.728 74 K HN 0.411 nan 8.250 nan 0.000 0.454 75 D N 1.477 121.864 120.400 -0.022 0.000 2.363 75 D HA -0.061 4.575 4.640 -0.006 0.000 0.220 75 D C 0.677 176.973 176.300 -0.006 0.000 0.994 75 D CA 0.697 54.689 54.000 -0.013 0.000 0.890 75 D CB 0.022 40.815 40.800 -0.011 0.000 0.906 75 D HN 0.286 nan 8.370 nan 0.000 0.530 76 D N 0.003 120.401 120.400 -0.004 0.000 2.339 76 D HA 0.026 4.662 4.640 -0.006 0.000 0.217 76 D C 0.492 176.795 176.300 0.005 0.000 1.050 76 D CA 0.096 54.096 54.000 -0.000 0.000 0.856 76 D CB 1.093 41.893 40.800 -0.000 0.000 0.922 76 D HN 0.175 nan 8.370 nan 0.000 0.518 77 I N 0.969 121.543 120.570 0.006 0.000 2.412 77 I HA 0.144 4.311 4.170 -0.006 0.000 0.296 77 I C 0.860 176.990 176.117 0.021 0.000 0.987 77 I CA -0.433 60.876 61.300 0.016 0.000 1.180 77 I CB 1.940 39.951 38.000 0.019 0.000 1.340 77 I HN -0.317 nan 8.210 nan 0.000 0.455 78 D N 3.998 124.416 120.400 0.029 0.000 2.324 78 D HA 0.280 4.916 4.640 -0.006 0.000 0.212 78 D C 0.338 176.669 176.300 0.052 0.000 0.984 78 D CA 0.969 54.991 54.000 0.036 0.000 0.885 78 D CB 1.092 41.914 40.800 0.035 0.000 0.996 78 D HN 0.280 nan 8.370 nan 0.000 0.505 79 L N 0.767 122.026 121.223 0.060 0.000 2.422 79 L HA 0.409 4.745 4.340 -0.006 0.000 0.264 79 L C -1.628 175.301 176.870 0.098 0.000 0.984 79 L CA -1.045 53.842 54.840 0.078 0.000 0.819 79 L CB 3.021 45.121 42.059 0.068 0.000 1.330 79 L HN -0.156 nan 8.230 nan 0.000 0.410 80 L N 4.209 125.522 121.223 0.150 0.000 2.372 80 L HA 0.587 4.923 4.340 -0.006 0.000 0.274 80 L C -1.679 175.355 176.870 0.273 0.000 0.988 80 L CA -0.206 54.760 54.840 0.210 0.000 0.833 80 L CB 1.470 43.670 42.059 0.235 0.000 1.236 80 L HN 0.334 nan 8.230 nan 0.000 0.410 81 L N 6.042 127.385 121.223 0.199 0.000 2.318 81 L HA 0.936 5.272 4.340 -0.006 0.000 0.277 81 L C -0.057 176.939 176.870 0.209 0.000 1.008 81 L CA -0.093 54.837 54.840 0.150 0.000 0.846 81 L CB 1.204 43.317 42.059 0.090 0.000 1.220 81 L HN 0.783 nan 8.230 nan 0.000 0.423 82 A N 1.739 124.738 122.820 0.298 0.000 2.566 82 A HA 1.033 5.349 4.320 -0.006 0.000 0.292 82 A C -0.466 177.286 177.584 0.281 0.000 1.112 82 A CA -0.154 52.062 52.037 0.300 0.000 0.707 82 A CB 2.017 21.217 19.000 0.334 0.000 1.302 82 A HN 0.729 nan 8.150 nan 0.000 0.409 83 G N -0.067 108.877 108.800 0.240 0.000 2.667 83 G HA2 0.607 4.564 3.960 -0.006 0.000 0.294 83 G HA3 0.607 4.564 3.960 -0.006 0.000 0.294 83 G C -1.983 173.050 174.900 0.221 0.000 1.467 83 G CA -0.007 45.238 45.100 0.242 0.000 0.852 83 G HN 1.169 nan 8.290 nan 0.000 0.521 84 D N -0.950 119.586 120.400 0.226 0.000 2.531 84 D HA 0.481 5.117 4.640 -0.006 0.000 0.244 84 D C 1.143 177.589 176.300 0.243 0.000 1.090 84 D CA -0.888 53.225 54.000 0.188 0.000 0.989 84 D CB 1.405 42.285 40.800 0.134 0.000 1.433 84 D HN 0.577 nan 8.370 nan 0.000 0.492 85 L N -1.250 120.099 121.223 0.209 0.000 2.492 85 L HA 0.263 4.599 4.340 -0.006 0.000 0.223 85 L C 0.164 177.111 176.870 0.130 0.000 1.132 85 L CA 0.184 55.182 54.840 0.264 0.000 0.850 85 L CB -1.286 40.881 42.059 0.180 0.000 0.966 85 L HN 0.430 nan 8.230 nan 0.000 0.454 86 L N 0.651 121.913 121.223 0.065 0.000 2.380 86 L HA 0.438 4.774 4.340 -0.006 0.000 0.273 86 L C 0.110 176.943 176.870 -0.062 0.000 1.138 86 L CA -1.102 53.749 54.840 0.018 0.000 0.832 86 L CB -0.704 41.377 42.059 0.037 0.000 1.124 86 L HN 0.284 nan 8.230 nan 0.000 0.454 87 N N 1.651 120.304 118.700 -0.079 0.000 2.294 87 N HA -0.010 4.727 4.740 -0.006 0.000 0.248 87 N C 0.104 175.553 175.510 -0.102 0.000 1.242 87 N CA 0.400 53.369 53.050 -0.135 0.000 0.848 87 N CB -0.080 38.359 38.487 -0.079 0.000 1.084 87 N HN 0.833 nan 8.380 nan 0.000 0.457 88 Q N -0.926 118.787 119.800 -0.145 0.000 2.324 88 Q HA -0.331 4.006 4.340 -0.006 0.000 0.200 88 Q C -0.768 175.199 176.000 -0.055 0.000 0.645 88 Q CA 0.862 56.614 55.803 -0.085 0.000 1.377 88 Q CB -1.726 26.996 28.738 -0.027 0.000 1.486 88 Q HN 0.876 nan 8.270 nan 0.000 0.796 89 N N -0.471 118.184 118.700 -0.075 0.000 2.725 89 N HA -0.200 4.536 4.740 -0.006 0.000 0.251 89 N C 0.687 176.239 175.510 0.071 0.000 1.031 89 N CA 0.847 53.902 53.050 0.009 0.000 0.720 89 N CB -1.120 37.394 38.487 0.045 0.000 0.930 89 N HN 0.220 nan 8.380 nan 0.000 0.543 90 V N 0.172 120.138 119.914 0.087 0.000 2.252 90 V HA -0.313 3.803 4.120 -0.006 0.000 0.249 90 V C 2.358 178.593 176.094 0.235 0.000 1.056 90 V CA 2.678 65.090 62.300 0.187 0.000 1.022 90 V CB -0.621 31.323 31.823 0.201 0.000 0.641 90 V HN 0.516 nan 8.190 nan 0.000 0.445 91 T N 0.493 115.142 114.554 0.160 0.000 2.580 91 T HA -0.281 4.065 4.350 -0.006 0.000 0.265 91 T C 2.041 176.809 174.700 0.114 0.000 1.063 91 T CA 2.080 64.263 62.100 0.139 0.000 1.170 91 T CB -0.649 68.283 68.868 0.106 0.000 0.863 91 T HN 0.607 nan 8.240 nan 0.000 0.418 92 A N 2.416 125.301 122.820 0.109 0.000 1.883 92 A HA -0.192 4.124 4.320 -0.006 0.000 0.217 92 A C 2.305 179.788 177.584 -0.168 0.000 1.186 92 A CA 1.689 53.765 52.037 0.064 0.000 0.624 92 A CB -0.783 18.393 19.000 0.293 0.000 0.822 92 A HN 0.454 nan 8.150 nan 0.000 0.444 93 N N -1.159 117.494 118.700 -0.079 0.000 2.069 93 N HA -0.192 4.544 4.740 -0.006 0.000 0.191 93 N C 1.633 176.929 175.510 -0.356 0.000 1.031 93 N CA 1.889 54.789 53.050 -0.250 0.000 0.852 93 N CB -0.515 37.853 38.487 -0.197 0.000 1.018 93 N HN 0.632 nan 8.380 nan 0.000 0.423 94 Y N 1.028 121.283 120.300 -0.076 0.000 2.263 94 Y HA -0.036 4.510 4.550 -0.006 0.000 0.292 94 Y C 2.483 178.350 175.900 -0.056 0.000 1.130 94 Y CA 0.410 58.478 58.100 -0.053 0.000 1.179 94 Y CB -0.530 37.915 38.460 -0.026 0.000 0.998 94 Y HN -0.178 nan 8.280 nan 0.000 0.532 95 V N -0.451 119.494 119.914 0.051 0.000 2.358 95 V HA -0.306 3.810 4.120 -0.006 0.000 0.246 95 V C 2.461 178.517 176.094 -0.062 0.000 1.047 95 V CA 1.670 63.994 62.300 0.040 0.000 1.035 95 V CB -1.243 30.596 31.823 0.026 0.000 0.658 95 V HN 0.443 nan 8.190 nan 0.000 0.452 96 A N 0.058 122.698 122.820 -0.300 0.000 1.972 96 A HA -0.247 4.069 4.320 -0.006 0.000 0.219 96 A C 2.395 179.840 177.584 -0.231 0.000 1.169 96 A CA 1.896 53.665 52.037 -0.447 0.000 0.635 96 A CB -0.587 17.723 19.000 -1.150 0.000 0.810 96 A HN 0.507 nan 8.150 nan 0.000 0.446 97 R N -1.131 119.277 120.500 -0.154 0.000 2.105 97 R HA -0.247 4.089 4.340 -0.006 0.000 0.239 97 R C 2.136 178.452 176.300 0.027 0.000 1.135 97 R CA 2.114 58.182 56.100 -0.052 0.000 0.967 97 R CB -0.431 29.867 30.300 -0.005 0.000 0.861 97 R HN 0.732 nan 8.270 nan 0.000 0.442 98 H N 0.219 119.266 119.070 -0.038 0.000 2.372 98 H HA 0.032 4.584 4.556 -0.007 0.000 0.301 98 H C 1.826 177.142 175.328 -0.020 0.000 1.065 98 H CA 1.651 57.691 56.048 -0.013 0.000 1.364 98 H CB -0.147 29.617 29.762 0.002 0.000 1.406 98 H HN 0.186 nan 8.280 nan 0.000 0.521 99 L N -0.314 120.740 121.223 -0.283 0.000 2.217 99 L HA -0.026 4.310 4.340 -0.006 0.000 0.211 99 L C 1.164 177.930 176.870 -0.172 0.000 1.107 99 L CA 0.842 55.502 54.840 -0.299 0.000 0.783 99 L CB -0.143 41.815 42.059 -0.169 0.000 0.919 99 L HN 0.198 nan 8.230 nan 0.000 0.442 100 K N 0.210 120.541 120.400 -0.115 0.000 3.088 100 K HA -0.182 4.134 4.320 -0.006 0.000 0.273 100 K C -0.328 176.253 176.600 -0.032 0.000 1.111 100 K CA 0.648 56.900 56.287 -0.060 0.000 0.803 100 K CB -1.581 30.889 32.500 -0.050 0.000 1.226 100 K HN 0.287 nan 8.250 nan 0.000 0.485 101 I N 1.060 121.613 120.570 -0.028 0.000 2.385 101 I HA 0.223 4.390 4.170 -0.006 0.000 0.294 101 I C -1.771 174.388 176.117 0.070 0.000 0.988 101 I CA -2.560 58.748 61.300 0.015 0.000 1.265 101 I CB 1.132 39.142 38.000 0.018 0.000 1.388 101 I HN -0.123 nan 8.210 nan 0.000 0.480 102 P HA -0.126 nan 4.420 nan 0.000 0.255 102 P C -0.875 176.536 177.300 0.185 0.000 1.161 102 P CA 0.470 63.633 63.100 0.105 0.000 0.768 102 P CB -0.041 31.701 31.700 0.071 0.000 0.746 103 F N 5.219 125.170 119.950 0.002 0.000 2.420 103 F HA 0.454 4.978 4.527 -0.005 0.000 0.342 103 F C -0.637 175.166 175.800 0.006 0.000 1.113 103 F CA -1.061 56.942 58.000 0.005 0.000 1.059 103 F CB 0.752 39.751 39.000 -0.002 0.000 1.128 103 F HN 0.083 nan 8.300 nan 0.000 0.475 104 L N 7.654 128.605 121.223 -0.453 0.000 2.366 104 L HA 0.282 4.618 4.340 -0.006 0.000 0.266 104 L C -0.057 176.322 176.870 -0.818 0.000 1.010 104 L CA -0.542 53.996 54.840 -0.503 0.000 0.879 104 L CB 1.031 42.972 42.059 -0.197 0.000 1.228 104 L HN 0.720 nan 8.230 nan 0.000 0.439 108 G N 4.193 112.614 108.800 -0.632 0.000 5.084 108 G HA2 0.653 4.609 3.960 -0.006 0.000 0.241 108 G HA3 0.653 4.609 3.960 -0.006 0.000 0.241 108 G C 0.366 174.913 174.900 -0.587 0.000 0.918 108 G CA 0.399 45.169 45.100 -0.549 0.000 0.754 108 G HN 1.924 nan 8.290 nan 0.000 0.478 109 A N -0.762 121.479 122.820 -0.966 0.000 5.581 109 A HA -0.303 4.013 4.320 -0.006 0.000 0.286 109 A C 1.746 179.213 177.584 -0.194 0.000 2.048 109 A CA 1.135 52.913 52.037 -0.433 0.000 0.715 109 A CB -1.421 17.396 19.000 -0.305 0.000 1.192 109 A HN 1.126 nan 8.150 nan 0.000 0.364 110 C N 1.034 120.253 119.300 -0.135 0.000 2.507 110 C HA 0.429 4.885 4.460 -0.006 0.000 0.301 110 C C 2.303 177.236 174.990 -0.095 0.000 1.351 110 C CA 0.883 59.848 59.018 -0.088 0.000 1.650 110 C CB -2.110 25.584 27.740 -0.077 0.000 1.676 110 C HN 1.298 nan 8.230 nan 0.000 0.594 111 S N -1.311 114.323 115.700 -0.110 0.000 2.559 111 S HA -0.029 4.438 4.470 -0.006 0.000 0.226 111 S C 1.225 175.841 174.600 0.025 0.000 1.000 111 S CA 0.351 58.513 58.200 -0.063 0.000 0.948 111 S CB -0.559 62.565 63.200 -0.127 0.000 0.870 111 S HN 0.459 nan 8.310 nan 0.000 0.497 112 T N 2.290 116.839 114.554 -0.009 0.000 2.759 112 T HA -0.062 4.285 4.350 -0.006 0.000 0.269 112 T C 1.275 176.019 174.700 0.075 0.000 1.042 112 T CA 1.351 63.473 62.100 0.036 0.000 1.140 112 T CB -0.581 68.321 68.868 0.057 0.000 0.864 112 T HN 0.573 nan 8.240 nan 0.000 0.455 116 T N -0.318 114.280 114.554 0.073 0.000 2.759 116 T HA -0.094 4.252 4.350 -0.006 0.000 0.269 116 T C 1.879 176.658 174.700 0.132 0.000 1.042 116 T CA 1.630 63.793 62.100 0.104 0.000 1.140 116 T CB -0.523 68.426 68.868 0.135 0.000 0.864 116 T HN 0.055 nan 8.240 nan 0.000 0.455 117 V N 1.856 121.873 119.914 0.171 0.000 2.453 117 V HA 0.052 4.168 4.120 -0.006 0.000 0.247 117 V C 3.201 179.399 176.094 0.173 0.000 1.048 117 V CA 1.309 63.729 62.300 0.200 0.000 1.049 117 V CB -1.295 30.722 31.823 0.323 0.000 0.672 117 V HN 0.687 nan 8.190 nan 0.000 0.457 118 A N -0.245 122.678 122.820 0.171 0.000 1.873 118 A HA -0.152 4.165 4.320 -0.006 0.000 0.215 118 A C 2.445 180.277 177.584 0.412 0.000 1.186 118 A CA 1.964 54.154 52.037 0.255 0.000 0.616 118 A CB -0.697 18.353 19.000 0.083 0.000 0.823 118 A HN 0.363 nan 8.150 nan 0.000 0.442 119 V N -0.386 119.710 119.914 0.304 0.000 2.548 119 V HA -0.012 4.104 4.120 -0.006 0.000 0.249 119 V C 2.602 178.796 176.094 0.166 0.000 1.055 119 V CA 2.035 64.524 62.300 0.315 0.000 1.065 119 V CB -0.615 31.322 31.823 0.191 0.000 0.681 119 V HN 0.566 nan 8.190 nan 0.000 0.462 120 A N -0.284 122.609 122.820 0.122 0.000 1.902 120 A HA -0.162 4.154 4.320 -0.006 0.000 0.217 120 A C 2.442 180.037 177.584 0.020 0.000 1.181 120 A CA 2.322 54.401 52.037 0.071 0.000 0.623 120 A CB -0.896 18.150 19.000 0.075 0.000 0.818 120 A HN 0.603 nan 8.150 nan 0.000 0.443 121 S N -0.029 115.659 115.700 -0.019 0.000 2.368 121 S HA -0.046 4.421 4.470 -0.006 0.000 0.225 121 S C 2.292 176.738 174.600 -0.257 0.000 1.030 121 S CA 1.181 59.214 58.200 -0.278 0.000 0.999 121 S CB -0.469 62.385 63.200 -0.576 0.000 0.844 121 S HN 0.802 nan 8.310 nan 0.000 0.459 122 A N 1.349 124.197 122.820 0.047 0.000 1.933 122 A HA 0.035 4.351 4.320 -0.006 0.000 0.218 122 A C 2.065 179.681 177.584 0.053 0.000 1.175 122 A CA 1.050 53.148 52.037 0.102 0.000 0.628 122 A CB -0.635 18.298 19.000 -0.111 0.000 0.814 122 A HN 0.462 nan 8.150 nan 0.000 0.444 123 L N -0.718 120.539 121.223 0.057 0.000 2.217 123 L HA -0.085 4.252 4.340 -0.006 0.000 0.211 123 L C 2.289 179.257 176.870 0.165 0.000 1.107 123 L CA 0.564 55.492 54.840 0.146 0.000 0.783 123 L CB -0.305 41.799 42.059 0.075 0.000 0.919 123 L HN 0.235 nan 8.230 nan 0.000 0.442 124 V N -0.436 119.508 119.914 0.050 0.000 2.649 124 V HA -0.211 3.905 4.120 -0.006 0.000 0.248 124 V C 1.995 178.081 176.094 -0.014 0.000 1.054 124 V CA 1.771 64.074 62.300 0.006 0.000 1.073 124 V CB -0.159 31.644 31.823 -0.033 0.000 0.699 124 V HN 0.409 nan 8.190 nan 0.000 0.463 125 D N 0.701 121.102 120.400 0.002 0.000 2.194 125 D HA -0.044 4.592 4.640 -0.006 0.000 0.204 125 D C 2.093 178.461 176.300 0.114 0.000 0.964 125 D CA 1.230 55.278 54.000 0.080 0.000 0.846 125 D CB -0.138 40.760 40.800 0.162 0.000 0.962 125 D HN 0.348 nan 8.370 nan 0.000 0.490 126 G N -1.270 107.600 108.800 0.116 0.000 2.813 126 G HA2 0.228 4.184 3.960 -0.006 0.000 0.209 126 G HA3 0.228 4.184 3.960 -0.006 0.000 0.209 126 G C 1.151 175.909 174.900 -0.238 0.000 1.150 126 G CA 0.305 45.461 45.100 0.093 0.000 0.785 126 G HN 0.567 nan 8.290 nan 0.000 0.535 127 G N -0.757 107.928 108.800 -0.191 0.000 2.149 127 G HA2 -0.269 3.687 3.960 -0.006 0.000 0.235 127 G HA3 -0.269 3.687 3.960 -0.006 0.000 0.235 127 G C 0.570 175.213 174.900 -0.428 0.000 1.018 127 G CA 0.314 45.224 45.100 -0.317 0.000 0.728 127 G HN 0.330 nan 8.290 nan 0.000 0.508 128 F N 0.545 120.473 119.950 -0.036 0.000 2.746 128 F HA 0.622 5.146 4.527 -0.006 0.000 0.297 128 F C 1.435 177.221 175.800 -0.023 0.000 1.113 128 F CA 0.718 58.701 58.000 -0.028 0.000 1.367 128 F CB 0.754 39.737 39.000 -0.029 0.000 1.111 128 F HN 0.594 nan 8.300 nan 0.000 0.590 129 A N -0.201 122.680 122.820 0.101 0.000 2.488 129 A HA 0.413 4.729 4.320 -0.006 0.000 0.295 129 A C 0.590 178.182 177.584 0.014 0.000 1.045 129 A CA -0.680 51.393 52.037 0.060 0.000 0.703 129 A CB 1.329 20.375 19.000 0.077 0.000 1.271 129 A HN 0.077 nan 8.150 nan 0.000 0.400 130 K N 0.687 121.089 120.400 0.002 0.000 2.116 130 K HA 0.124 4.440 4.320 -0.006 0.000 0.203 130 K C 0.631 177.232 176.600 0.002 0.000 1.052 130 K CA 1.036 57.317 56.287 -0.011 0.000 0.952 130 K CB 0.112 32.603 32.500 -0.015 0.000 0.729 130 K HN 0.628 nan 8.250 nan 0.000 0.446 131 R N -0.312 120.196 120.500 0.012 0.000 2.574 131 R HA 0.469 4.805 4.340 -0.006 0.000 0.288 131 R C -1.892 174.425 176.300 0.028 0.000 1.004 131 R CA -0.470 55.641 56.100 0.018 0.000 0.895 131 R CB 2.185 32.493 30.300 0.014 0.000 1.191 131 R HN 0.177 nan 8.270 nan 0.000 0.444 132 A N 3.246 126.085 122.820 0.032 0.000 2.374 132 A HA 0.691 5.007 4.320 -0.006 0.000 0.317 132 A C -1.805 175.807 177.584 0.048 0.000 1.094 132 A CA -0.607 51.457 52.037 0.045 0.000 0.765 132 A CB 1.595 20.623 19.000 0.046 0.000 1.268 132 A HN 0.486 nan 8.150 nan 0.000 0.438 133 L N 1.761 123.021 121.223 0.063 0.000 2.343 133 L HA 0.769 5.105 4.340 -0.006 0.000 0.278 133 L C -0.054 176.871 176.870 0.092 0.000 0.996 133 L CA -0.255 54.624 54.840 0.065 0.000 0.831 133 L CB 1.174 43.269 42.059 0.061 0.000 1.232 133 L HN 0.921 nan 8.230 nan 0.000 0.413 134 A N 4.317 127.190 122.820 0.088 0.000 2.303 134 A HA 0.982 5.298 4.320 -0.006 0.000 0.320 134 A C -0.624 177.044 177.584 0.140 0.000 1.192 134 A CA 0.132 52.243 52.037 0.124 0.000 0.821 134 A CB 1.069 20.150 19.000 0.135 0.000 1.188 134 A HN 1.109 nan 8.150 nan 0.000 0.492 135 A N 1.814 124.737 122.820 0.172 0.000 2.556 135 A HA 0.983 5.299 4.320 -0.006 0.000 0.294 135 A C -0.375 177.322 177.584 0.189 0.000 1.091 135 A CA -0.461 51.688 52.037 0.186 0.000 0.704 135 A CB 1.533 20.623 19.000 0.149 0.000 1.300 135 A HN 1.221 nan 8.150 nan 0.000 0.406 136 T N 0.309 114.968 114.554 0.175 0.000 2.840 136 T HA 0.769 5.115 4.350 -0.006 0.000 0.317 136 T C -0.557 174.204 174.700 0.101 0.000 1.401 136 T CA -0.152 62.030 62.100 0.137 0.000 1.028 136 T CB 1.509 70.445 68.868 0.113 0.000 1.317 136 T HN 1.759 nan 8.240 nan 0.000 0.495 137 S N -0.079 115.673 115.700 0.087 0.000 2.625 137 S HA 0.923 5.389 4.470 -0.006 0.000 0.271 137 S C -1.149 173.486 174.600 0.058 0.000 1.161 137 S CA -0.869 57.369 58.200 0.064 0.000 0.820 137 S CB 2.135 65.382 63.200 0.078 0.000 1.137 137 S HN 0.976 nan 8.310 nan 0.000 0.470 138 S N 0.019 115.745 115.700 0.042 0.000 2.542 138 S HA 0.551 5.017 4.470 -0.006 0.000 0.276 138 S C -2.316 172.316 174.600 0.055 0.000 1.148 138 S CA -0.546 57.681 58.200 0.046 0.000 0.886 138 S CB 1.357 64.562 63.200 0.009 0.000 1.109 138 S HN 0.933 nan 8.310 nan 0.000 0.458 139 H N 3.023 122.070 119.070 -0.039 0.000 2.782 139 H HA 0.373 4.925 4.556 -0.007 0.000 0.347 139 H C 0.661 175.914 175.328 -0.125 0.000 1.038 139 H CA -0.337 55.660 56.048 -0.085 0.000 1.255 139 H CB 1.751 31.464 29.762 -0.082 0.000 1.623 139 H HN 0.785 nan 8.280 nan 0.000 0.525 140 N N 3.165 121.715 118.700 -0.251 0.000 2.060 140 N HA -0.198 4.538 4.740 -0.006 0.000 0.195 140 N C 1.739 177.177 175.510 -0.121 0.000 1.028 140 N CA 2.571 55.522 53.050 -0.164 0.000 0.861 140 N CB 0.130 38.468 38.487 -0.248 0.000 1.029 140 N HN 0.617 nan 8.380 nan 0.000 0.428 141 A N -0.870 121.860 122.820 -0.150 0.000 1.930 141 A HA -0.070 4.246 4.320 -0.006 0.000 0.215 141 A C 2.308 179.724 177.584 -0.281 0.000 1.176 141 A CA 1.948 53.697 52.037 -0.481 0.000 0.632 141 A CB -1.299 16.728 19.000 -1.621 0.000 0.819 141 A HN 0.596 nan 8.150 nan 0.000 0.445 142 T N -1.875 112.606 114.554 -0.121 0.000 2.708 142 T HA 0.003 4.350 4.350 -0.006 0.000 0.266 142 T C 1.918 176.627 174.700 0.014 0.000 1.037 142 T CA 1.635 63.712 62.100 -0.038 0.000 1.146 142 T CB -0.659 68.201 68.868 -0.012 0.000 0.865 142 T HN 0.559 nan 8.240 nan 0.000 0.435 143 A N 1.096 123.935 122.820 0.032 0.000 2.121 143 A HA 0.026 4.343 4.320 -0.006 0.000 0.218 143 A C 2.192 179.817 177.584 0.069 0.000 1.154 143 A CA 1.515 53.587 52.037 0.057 0.000 0.679 143 A CB -0.725 18.311 19.000 0.060 0.000 0.795 143 A HN 0.706 nan 8.150 nan 0.000 0.458 144 E N -0.860 119.354 120.200 0.023 0.000 2.230 144 E HA -0.048 4.298 4.350 -0.006 0.000 0.192 144 E C 1.937 178.553 176.600 0.028 0.000 0.987 144 E CA 0.112 56.525 56.400 0.021 0.000 0.841 144 E CB 0.076 29.755 29.700 -0.034 0.000 0.783 144 E HN 0.262 nan 8.360 nan 0.000 0.481 145 R N 0.156 120.677 120.500 0.035 0.000 2.236 145 R HA 0.007 4.343 4.340 -0.006 0.000 0.208 145 R C 1.791 178.126 176.300 0.059 0.000 1.036 145 R CA 0.723 56.852 56.100 0.049 0.000 1.001 145 R CB 0.022 30.364 30.300 0.069 0.000 0.896 145 R HN 0.343 nan 8.270 nan 0.000 0.464 146 Q N -1.707 118.142 119.800 0.082 0.000 2.165 146 Q HA 0.092 4.428 4.340 -0.006 0.000 0.197 146 Q C -0.391 175.725 176.000 0.194 0.000 0.952 146 Q CA 0.653 56.523 55.803 0.112 0.000 0.848 146 Q CB 0.491 29.291 28.738 0.104 0.000 0.931 146 Q HN 0.013 nan 8.270 nan 0.000 0.470 147 F N 0.540 120.490 119.950 -0.001 0.000 2.588 147 F HA 0.443 4.968 4.527 -0.004 0.000 0.314 147 F C -1.512 174.296 175.800 0.015 0.000 1.134 147 F CA -0.889 57.106 58.000 -0.009 0.000 0.961 147 F CB 1.376 40.353 39.000 -0.038 0.000 1.239 147 F HN -0.127 nan 8.300 nan 0.000 0.448 148 R N 3.316 123.472 120.500 -0.573 0.000 2.692 148 R HA 0.371 4.707 4.340 -0.006 0.000 0.269 148 R C -2.203 173.909 176.300 -0.313 0.000 1.030 148 R CA -1.042 54.877 56.100 -0.301 0.000 0.882 148 R CB 0.512 30.747 30.300 -0.109 0.000 1.250 148 R HN 0.578 nan 8.270 nan 0.000 0.465 149 Y N 3.909 124.130 120.300 -0.132 0.000 2.587 149 Y HA 0.252 4.798 4.550 -0.007 0.000 0.344 149 Y C -1.772 174.043 175.900 -0.143 0.000 1.061 149 Y CA -1.959 56.108 58.100 -0.055 0.000 1.370 149 Y CB 0.933 39.329 38.460 -0.106 0.000 1.163 149 Y HN 0.522 nan 8.280 nan 0.000 0.527 150 P HA -0.053 nan 4.420 nan 0.000 0.258 150 P C 0.644 177.670 177.300 -0.457 0.000 1.563 150 P CA 0.358 63.155 63.100 -0.505 0.000 1.241 150 P CB -0.125 31.265 31.700 -0.517 0.000 1.811 151 T N 0.124 114.594 114.554 -0.141 0.000 2.881 151 T HA -0.202 4.144 4.350 -0.006 0.000 0.270 151 T C 1.275 175.897 174.700 -0.129 0.000 1.068 151 T CA 1.191 63.291 62.100 -0.001 0.000 1.131 151 T CB -0.681 68.206 68.868 0.032 0.000 0.871 151 T HN 0.238 nan 8.240 nan 0.000 0.479 152 E N 0.962 120.977 120.200 -0.308 0.000 2.333 152 E HA -0.143 4.203 4.350 -0.006 0.000 0.200 152 E C 0.849 177.335 176.600 -0.190 0.000 1.010 152 E CA 0.985 57.215 56.400 -0.283 0.000 0.841 152 E CB -0.729 28.749 29.700 -0.369 0.000 0.757 152 E HN 0.707 nan 8.360 nan 0.000 0.508 153 Y N -0.514 119.769 120.300 -0.029 0.000 2.461 153 Y HA 0.355 4.901 4.550 -0.007 0.000 0.277 153 Y C 1.898 177.796 175.900 -0.003 0.000 1.182 153 Y CA -0.099 57.983 58.100 -0.030 0.000 1.276 153 Y CB 0.036 38.456 38.460 -0.066 0.000 1.087 153 Y HN 0.123 nan 8.280 nan 0.000 0.519 154 G N -0.491 108.376 108.800 0.111 0.000 2.347 154 G HA2 -0.300 3.656 3.960 -0.006 0.000 0.247 154 G HA3 -0.300 3.656 3.960 -0.006 0.000 0.247 154 G C 1.070 176.031 174.900 0.103 0.000 1.037 154 G CA 0.049 45.202 45.100 0.088 0.000 0.622 154 G HN 0.775 nan 8.290 nan 0.000 0.521 155 G N 0.069 108.962 108.800 0.155 0.000 2.699 155 G HA2 0.512 4.469 3.960 -0.006 0.000 0.246 155 G HA3 0.512 4.469 3.960 -0.006 0.000 0.246 155 G C 0.213 175.220 174.900 0.179 0.000 1.219 155 G CA 0.724 45.928 45.100 0.173 0.000 0.866 155 G HN 1.270 nan 8.290 nan 0.000 0.572 156 Q N -0.687 119.133 119.800 0.032 0.000 2.342 156 Q HA 0.466 4.802 4.340 -0.006 0.000 0.267 156 Q C -0.449 175.153 176.000 -0.662 0.000 1.038 156 Q CA -1.049 54.627 55.803 -0.211 0.000 0.832 156 Q CB 2.044 30.711 28.738 -0.118 0.000 1.323 156 Q HN 0.409 nan 8.270 nan 0.000 0.448 157 K N 3.351 123.084 120.400 -1.112 0.000 2.436 157 K HA 0.127 4.443 4.320 -0.006 0.000 0.282 157 K C -1.937 174.267 176.600 -0.659 0.000 1.044 157 K CA -1.113 54.341 56.287 -1.389 0.000 1.028 157 K CB 0.393 32.256 32.500 -1.061 0.000 0.919 157 K HN 0.508 nan 8.250 nan 0.000 0.474 158 P HA 0.010 nan 4.420 nan 0.000 0.272 158 P C -0.494 176.719 177.300 -0.145 0.000 1.230 158 P CA -0.226 62.743 63.100 -0.219 0.000 0.788 158 P CB 0.664 32.284 31.700 -0.133 0.000 0.949 159 D N -0.214 120.186 120.400 0.000 0.000 2.310 159 D HA -0.111 4.526 4.640 -0.006 0.000 0.212 159 D C 1.677 178.022 176.300 0.075 0.000 0.965 159 D CA 1.287 55.351 54.000 0.107 0.000 0.879 159 D CB -0.790 40.067 40.800 0.095 0.000 0.921 159 D HN 0.398 nan 8.370 nan 0.000 0.510 160 T N -0.059 114.513 114.554 0.031 0.000 3.007 160 T HA 0.071 4.417 4.350 -0.006 0.000 0.270 160 T C 0.939 175.669 174.700 0.050 0.000 1.107 160 T CA 0.527 62.658 62.100 0.052 0.000 1.118 160 T CB -0.158 68.749 68.868 0.066 0.000 0.889 160 T HN 0.161 nan 8.240 nan 0.000 0.506 161 A N 0.510 123.312 122.820 -0.030 0.000 2.429 161 A HA 0.527 4.843 4.320 -0.006 0.000 0.242 161 A C 0.616 178.189 177.584 -0.020 0.000 1.088 161 A CA 0.116 52.107 52.037 -0.077 0.000 0.784 161 A CB 0.103 18.855 19.000 -0.414 0.000 1.038 161 A HN 0.432 nan 8.150 nan 0.000 0.501 162 T N -1.141 113.425 114.554 0.019 0.000 2.831 162 T HA 0.653 4.999 4.350 -0.006 0.000 0.287 162 T C -0.704 174.074 174.700 0.129 0.000 1.070 162 T CA 0.095 62.259 62.100 0.107 0.000 1.010 162 T CB 1.152 70.074 68.868 0.089 0.000 1.264 162 T HN 1.638 nan 8.240 nan 0.000 0.532 163 S N 1.210 117.010 115.700 0.167 0.000 2.707 163 S HA 0.502 4.968 4.470 -0.006 0.000 0.303 163 S C -0.356 174.324 174.600 0.134 0.000 1.132 163 S CA -0.715 57.572 58.200 0.145 0.000 1.046 163 S CB 0.909 64.188 63.200 0.133 0.000 1.004 163 S HN 0.762 nan 8.310 nan 0.000 0.483 164 T N 3.328 117.931 114.554 0.082 0.000 2.908 164 T HA 0.187 4.533 4.350 -0.006 0.000 0.301 164 T C 0.460 175.195 174.700 0.059 0.000 1.019 164 T CA -0.065 62.068 62.100 0.056 0.000 1.152 164 T CB 0.232 69.117 68.868 0.028 0.000 0.966 164 T HN 0.609 nan 8.240 nan 0.000 0.540 165 V N 4.094 124.037 119.914 0.049 0.000 2.649 165 V HA 0.197 4.313 4.120 -0.006 0.000 0.292 165 V C 0.841 176.898 176.094 -0.063 0.000 1.055 165 V CA -0.283 62.036 62.300 0.031 0.000 1.023 165 V CB 1.422 33.209 31.823 -0.061 0.000 0.992 165 V HN 0.953 nan 8.190 nan 0.000 0.480 166 T N 4.305 118.793 114.554 -0.110 0.000 2.832 166 T HA 0.690 5.036 4.350 -0.006 0.000 0.313 166 T C 0.343 174.934 174.700 -0.182 0.000 1.035 166 T CA 0.221 62.188 62.100 -0.222 0.000 0.950 166 T CB 0.720 69.360 68.868 -0.380 0.000 0.984 166 T HN 1.177 nan 8.240 nan 0.000 0.486 167 G N 1.306 110.024 108.800 -0.136 0.000 2.321 167 G HA2 0.563 4.519 3.960 -0.006 0.000 0.296 167 G HA3 0.563 4.519 3.960 -0.006 0.000 0.296 167 G C -1.565 173.292 174.900 -0.072 0.000 1.287 167 G CA -0.567 44.449 45.100 -0.140 0.000 0.846 167 G HN 0.639 nan 8.290 nan 0.000 0.508 168 S N -1.783 113.880 115.700 -0.061 0.000 2.537 168 S HA 0.781 5.247 4.470 -0.006 0.000 0.271 168 S C -0.439 174.187 174.600 0.044 0.000 1.148 168 S CA 0.414 58.619 58.200 0.008 0.000 0.868 168 S CB 1.440 64.671 63.200 0.051 0.000 1.115 168 S HN 2.101 nan 8.310 nan 0.000 0.461 169 G N 1.205 110.073 108.800 0.112 0.000 2.591 169 G HA2 0.822 4.778 3.960 -0.006 0.000 0.306 169 G HA3 0.822 4.778 3.960 -0.006 0.000 0.306 169 G C -1.010 174.110 174.900 0.368 0.000 1.334 169 G CA -0.215 45.057 45.100 0.287 0.000 0.981 169 G HN 1.129 nan 8.290 nan 0.000 0.491 170 A N 0.622 123.600 122.820 0.264 0.000 2.475 170 A HA 0.873 5.189 4.320 -0.006 0.000 0.301 170 A C -1.279 176.244 177.584 -0.101 0.000 1.059 170 A CA -0.799 51.300 52.037 0.104 0.000 0.710 170 A CB 2.229 21.288 19.000 0.098 0.000 1.288 170 A HN 1.819 nan 8.150 nan 0.000 0.408 171 V N 1.888 121.714 119.914 -0.147 0.000 3.007 171 V HA 0.721 4.837 4.120 -0.006 0.000 0.311 171 V C -1.253 174.818 176.094 -0.038 0.000 1.120 171 V CA -0.490 61.705 62.300 -0.175 0.000 0.980 171 V CB 2.250 33.843 31.823 -0.384 0.000 1.033 171 V HN 0.875 nan 8.190 nan 0.000 0.429 172 V N 6.916 126.820 119.914 -0.016 0.000 2.398 172 V HA 0.572 4.689 4.120 -0.006 0.000 0.286 172 V C -0.192 175.914 176.094 0.020 0.000 1.026 172 V CA -0.334 61.972 62.300 0.010 0.000 0.868 172 V CB 1.448 33.277 31.823 0.011 0.000 0.982 172 V HN 0.683 nan 8.190 nan 0.000 0.443 173 I N 4.567 125.155 120.570 0.030 0.000 2.569 173 I HA 0.788 4.954 4.170 -0.006 0.000 0.296 173 I C -0.026 176.110 176.117 0.032 0.000 1.028 173 I CA -0.071 61.250 61.300 0.035 0.000 1.082 173 I CB 2.219 40.236 38.000 0.027 0.000 1.264 173 I HN 0.812 nan 8.210 nan 0.000 0.429 174 S N 3.327 119.057 115.700 0.051 0.000 2.655 174 S HA 0.252 4.718 4.470 -0.006 0.000 0.266 174 S C -0.469 174.198 174.600 0.111 0.000 1.149 174 S CA -0.806 57.424 58.200 0.051 0.000 0.818 174 S CB 1.681 64.906 63.200 0.042 0.000 1.130 174 S HN 0.629 nan 8.310 nan 0.000 0.476 175 Q N 0.301 120.158 119.800 0.095 0.000 2.403 175 Q HA 0.203 4.539 4.340 -0.006 0.000 0.203 175 Q C -0.282 175.848 176.000 0.217 0.000 0.932 175 Q CA 0.352 56.255 55.803 0.166 0.000 0.945 175 Q CB 0.205 28.978 28.738 0.057 0.000 1.045 175 Q HN 0.681 nan 8.270 nan 0.000 0.511 176 T N 3.088 117.711 114.554 0.115 0.000 2.794 176 T HA 0.189 4.535 4.350 -0.006 0.000 0.296 176 T C -2.411 172.160 174.700 -0.215 0.000 0.949 176 T CA -1.304 60.784 62.100 -0.021 0.000 1.101 176 T CB 0.925 69.771 68.868 -0.038 0.000 0.905 176 T HN -0.032 nan 8.240 nan 0.000 0.516 177 P HA 0.211 nan 4.420 nan 0.000 0.263 177 P C 0.093 176.922 177.300 -0.784 0.000 1.168 177 P CA 0.396 62.768 63.100 -1.213 0.000 0.759 177 P CB 0.434 31.742 31.700 -0.653 0.000 0.782 178 G N 1.655 109.920 108.800 -0.891 0.000 2.788 178 G HA2 0.263 4.219 3.960 -0.006 0.000 0.293 178 G HA3 0.263 4.219 3.960 -0.006 0.000 0.293 178 G C -0.171 174.663 174.900 -0.110 0.000 1.392 178 G CA -0.451 44.486 45.100 -0.272 0.000 0.810 178 G HN 0.227 nan 8.290 nan 0.000 0.508 179 D N -0.828 119.545 120.400 -0.046 0.000 2.137 179 D HA 0.070 4.706 4.640 -0.006 0.000 0.202 179 D C 0.835 177.160 176.300 0.041 0.000 0.970 179 D CA 0.932 54.925 54.000 -0.012 0.000 0.837 179 D CB 0.140 40.916 40.800 -0.039 0.000 0.981 179 D HN 0.244 nan 8.370 nan 0.000 0.475 180 I N 0.496 121.070 120.570 0.006 0.000 2.437 180 I HA 0.235 4.401 4.170 -0.006 0.000 0.298 180 I C -0.113 176.103 176.117 0.165 0.000 0.984 180 I CA -0.579 60.726 61.300 0.009 0.000 1.214 180 I CB 1.728 39.545 38.000 -0.304 0.000 1.365 180 I HN -0.200 nan 8.210 nan 0.000 0.469 181 Q N 6.067 125.961 119.800 0.156 0.000 2.340 181 Q HA 0.575 4.911 4.340 -0.006 0.000 0.268 181 Q C -1.442 174.581 176.000 0.039 0.000 1.031 181 Q CA -0.713 55.096 55.803 0.009 0.000 0.804 181 Q CB 1.941 30.613 28.738 -0.111 0.000 1.286 181 Q HN 0.586 nan 8.270 nan 0.000 0.448 182 I N 3.758 124.305 120.570 -0.039 0.000 2.297 182 I HA 0.150 4.316 4.170 -0.006 0.000 0.291 182 I C 1.139 177.300 176.117 0.073 0.000 1.033 182 I CA -0.140 61.148 61.300 -0.019 0.000 1.253 182 I CB 1.392 39.347 38.000 -0.075 0.000 1.396 182 I HN 0.829 nan 8.210 nan 0.000 0.476 183 T N 0.315 114.957 114.554 0.146 0.000 3.023 183 T HA 0.177 4.523 4.350 -0.006 0.000 0.249 183 T C 0.592 175.434 174.700 0.237 0.000 1.050 183 T CA 0.282 62.506 62.100 0.208 0.000 1.088 183 T CB 0.229 69.152 68.868 0.091 0.000 0.946 183 T HN 0.604 nan 8.240 nan 0.000 0.480 184 S N -0.232 115.596 115.700 0.213 0.000 2.587 184 S HA 0.798 5.264 4.470 -0.006 0.000 0.269 184 S C -1.564 173.116 174.600 0.134 0.000 1.154 184 S CA -0.603 57.595 58.200 -0.002 0.000 0.824 184 S CB 1.460 64.655 63.200 -0.007 0.000 1.118 184 S HN 1.068 nan 8.310 nan 0.000 0.462 185 A N 0.629 123.465 122.820 0.026 0.000 2.549 185 A HA 0.840 5.156 4.320 -0.006 0.000 0.297 185 A C -0.765 176.765 177.584 -0.091 0.000 1.061 185 A CA -0.736 51.340 52.037 0.065 0.000 0.690 185 A CB 1.776 20.885 19.000 0.181 0.000 1.287 185 A HN 0.896 nan 8.150 nan 0.000 0.402 186 T N 1.571 116.100 114.554 -0.041 0.000 2.809 186 T HA 0.494 4.840 4.350 -0.006 0.000 0.284 186 T C -0.524 174.065 174.700 -0.185 0.000 0.992 186 T CA -0.281 61.756 62.100 -0.105 0.000 0.957 186 T CB 1.139 70.084 68.868 0.128 0.000 0.942 186 T HN 0.549 nan 8.240 nan 0.000 0.439 187 V N 3.513 123.205 119.914 -0.369 0.000 2.461 187 V HA 0.566 4.682 4.120 -0.006 0.000 0.275 187 V C 1.108 177.188 176.094 -0.024 0.000 1.047 187 V CA -0.433 61.722 62.300 -0.241 0.000 0.955 187 V CB 1.169 32.715 31.823 -0.461 0.000 0.988 187 V HN 0.996 nan 8.190 nan 0.000 0.471 188 G N 4.296 113.202 108.800 0.175 0.000 2.528 188 G HA2 0.588 4.544 3.960 -0.006 0.000 0.289 188 G HA3 0.588 4.544 3.960 -0.006 0.000 0.289 188 G C -0.462 174.420 174.900 -0.031 0.000 1.192 188 G CA -0.727 44.352 45.100 -0.036 0.000 0.921 188 G HN 0.813 nan 8.290 nan 0.000 0.512 189 K N -0.937 119.420 120.400 -0.072 0.000 2.281 189 K HA 0.657 4.973 4.320 -0.006 0.000 0.242 189 K C -0.766 175.785 176.600 -0.082 0.000 0.971 189 K CA -0.920 55.335 56.287 -0.053 0.000 0.834 189 K CB 2.120 34.596 32.500 -0.039 0.000 1.181 189 K HN 0.182 nan 8.250 nan 0.000 0.435 190 V N 1.563 121.437 119.914 -0.065 0.000 2.585 190 V HA 0.067 4.183 4.120 -0.006 0.000 0.296 190 V C 0.037 176.090 176.094 -0.067 0.000 1.035 190 V CA 0.019 62.274 62.300 -0.075 0.000 1.084 190 V CB 0.982 32.772 31.823 -0.055 0.000 0.953 190 V HN 0.825 nan 8.190 nan 0.000 0.483 191 S N 2.931 118.585 115.700 -0.078 0.000 2.513 191 S HA 0.565 5.031 4.470 -0.006 0.000 0.299 191 S C -1.120 173.445 174.600 -0.059 0.000 1.087 191 S CA -0.629 57.532 58.200 -0.065 0.000 1.012 191 S CB 1.338 64.494 63.200 -0.074 0.000 1.044 191 S HN 0.888 nan 8.310 nan 0.000 0.485 192 D N 4.165 124.538 120.400 -0.046 0.000 2.319 192 D HA 0.219 4.856 4.640 -0.006 0.000 0.237 192 D C 0.390 176.672 176.300 -0.031 0.000 1.353 192 D CA -0.284 53.691 54.000 -0.041 0.000 0.992 192 D CB 0.733 41.511 40.800 -0.037 0.000 1.368 192 D HN 0.523 nan 8.370 nan 0.000 0.564 193 L N 1.812 123.017 121.223 -0.030 0.000 2.492 193 L HA 0.272 4.608 4.340 -0.006 0.000 0.223 193 L C 1.621 178.481 176.870 -0.018 0.000 1.132 193 L CA 0.900 55.727 54.840 -0.022 0.000 0.850 193 L CB 0.164 42.210 42.059 -0.021 0.000 0.966 193 L HN 0.687 nan 8.230 nan 0.000 0.454 194 G N 0.053 108.841 108.800 -0.020 0.000 2.198 194 G HA2 -0.173 3.783 3.960 -0.006 0.000 0.156 194 G HA3 -0.173 3.783 3.960 -0.006 0.000 0.156 194 G C 0.005 174.897 174.900 -0.013 0.000 1.012 194 G CA -0.696 44.395 45.100 -0.015 0.000 0.692 194 G HN 0.085 nan 8.290 nan 0.000 0.492 195 I N 1.317 121.876 120.570 -0.018 0.000 2.710 195 I HA 0.406 4.572 4.170 -0.006 0.000 0.286 195 I C 1.599 177.706 176.117 -0.017 0.000 1.181 195 I CA 1.748 63.039 61.300 -0.014 0.000 1.430 195 I CB 1.549 39.537 38.000 -0.020 0.000 1.367 195 I HN 0.132 nan 8.210 nan 0.000 0.577 196 T N 1.932 116.483 114.554 -0.004 0.000 2.966 196 T HA 0.063 4.409 4.350 -0.006 0.000 0.254 196 T C 0.291 174.996 174.700 0.009 0.000 0.961 196 T CA -0.206 61.892 62.100 -0.003 0.000 0.915 196 T CB -0.136 68.736 68.868 0.006 0.000 1.186 196 T HN 0.646 nan 8.240 nan 0.000 0.505 197 D N 3.788 124.207 120.400 0.032 0.000 2.349 197 D HA 0.125 4.761 4.640 -0.006 0.000 0.266 197 D C -1.327 174.993 176.300 0.035 0.000 1.293 197 D CA -1.930 52.118 54.000 0.080 0.000 0.926 197 D CB 1.460 42.330 40.800 0.117 0.000 1.090 197 D HN 0.196 nan 8.370 nan 0.000 0.502 198 P HA -0.031 nan 4.420 nan 0.000 0.251 198 P C 0.073 177.123 177.300 -0.416 0.000 1.251 198 P CA 0.397 63.345 63.100 -0.253 0.000 0.763 198 P CB -0.189 31.342 31.700 -0.282 0.000 1.067 199 F N -1.126 118.886 119.950 0.104 0.000 2.706 199 F HA 0.310 4.834 4.527 -0.006 0.000 0.313 199 F C 0.946 176.774 175.800 0.046 0.000 1.096 199 F CA -0.400 57.666 58.000 0.110 0.000 1.219 199 F CB 0.487 39.572 39.000 0.142 0.000 1.051 199 F HN -0.117 nan 8.300 nan 0.000 0.568 203 S N 1.148 116.844 115.700 -0.007 0.000 2.453 203 S HA 0.542 5.008 4.470 -0.006 0.000 0.231 203 S C 1.494 176.079 174.600 -0.024 0.000 1.005 203 S CA 1.268 59.461 58.200 -0.011 0.000 0.949 203 S CB -0.121 63.080 63.200 0.001 0.000 0.774 203 S HN 1.307 nan 8.310 nan 0.000 0.510 207 P HA -0.089 nan 4.420 nan 0.000 0.216 207 P C 1.742 178.997 177.300 -0.076 0.000 1.153 207 P CA 2.610 65.675 63.100 -0.058 0.000 0.858 207 P CB -0.078 31.593 31.700 -0.048 0.000 0.789 208 A N -0.085 122.680 122.820 -0.093 0.000 1.902 208 A HA -0.137 4.179 4.320 -0.006 0.000 0.217 208 A C 2.335 179.837 177.584 -0.137 0.000 1.181 208 A CA 2.219 54.184 52.037 -0.120 0.000 0.623 208 A CB -1.611 17.302 19.000 -0.144 0.000 0.818 208 A HN 0.206 nan 8.150 nan 0.000 0.443 209 A N -0.240 122.500 122.820 -0.133 0.000 1.898 209 A HA 0.200 4.516 4.320 -0.006 0.000 0.216 209 A C 2.511 180.014 177.584 -0.134 0.000 1.181 209 A CA 2.011 53.959 52.037 -0.148 0.000 0.620 209 A CB -1.018 17.906 19.000 -0.127 0.000 0.819 209 A HN 1.059 nan 8.150 nan 0.000 0.442 210 A N -0.035 122.724 122.820 -0.102 0.000 1.933 210 A HA -0.189 4.128 4.320 -0.006 0.000 0.218 210 A C 1.825 179.354 177.584 -0.093 0.000 1.175 210 A CA 2.194 54.181 52.037 -0.083 0.000 0.628 210 A CB -0.695 18.276 19.000 -0.048 0.000 0.814 210 A HN 0.564 nan 8.150 nan 0.000 0.444 211 D N -0.971 119.376 120.400 -0.089 0.000 2.078 211 D HA -0.126 4.511 4.640 -0.006 0.000 0.193 211 D C 1.969 178.204 176.300 -0.108 0.000 0.990 211 D CA 2.135 56.084 54.000 -0.085 0.000 0.827 211 D CB -0.304 40.450 40.800 -0.078 0.000 0.975 211 D HN 0.313 nan 8.370 nan 0.000 0.451 212 T N -0.034 114.449 114.554 -0.119 0.000 2.720 212 T HA -0.122 4.224 4.350 -0.006 0.000 0.268 212 T C 2.075 176.714 174.700 -0.102 0.000 1.037 212 T CA 1.208 63.245 62.100 -0.106 0.000 1.144 212 T CB -0.322 68.467 68.868 -0.132 0.000 0.864 212 T HN 0.196 nan 8.240 nan 0.000 0.444 213 I N 0.633 121.104 120.570 -0.165 0.000 2.226 213 I HA -0.162 4.004 4.170 -0.006 0.000 0.245 213 I C 2.602 178.392 176.117 -0.545 0.000 1.100 213 I CA 1.289 62.417 61.300 -0.287 0.000 1.374 213 I CB -0.288 37.540 38.000 -0.286 0.000 1.057 213 I HN 0.173 nan 8.210 nan 0.000 0.413 214 K N 0.561 120.744 120.400 -0.362 0.000 2.026 214 K HA -0.273 4.043 4.320 -0.006 0.000 0.208 214 K C 2.268 178.662 176.600 -0.344 0.000 1.048 214 K CA 1.594 57.630 56.287 -0.419 0.000 0.929 214 K CB -0.038 32.334 32.500 -0.213 0.000 0.713 214 K HN 0.058 nan 8.250 nan 0.000 0.439 215 Q N 0.169 119.852 119.800 -0.196 0.000 2.167 215 Q HA -0.193 4.143 4.340 -0.006 0.000 0.202 215 Q C 1.897 177.824 176.000 -0.122 0.000 0.970 215 Q CA 1.601 57.329 55.803 -0.126 0.000 0.855 215 Q CB -0.307 28.382 28.738 -0.081 0.000 0.911 215 Q HN 0.481 nan 8.270 nan 0.000 0.438 216 H N -0.828 118.088 119.070 -0.257 0.000 2.326 216 H HA -0.109 4.440 4.556 -0.012 0.000 0.301 216 H C 1.656 176.874 175.328 -0.183 0.000 1.081 216 H CA 1.656 57.535 56.048 -0.281 0.000 1.334 216 H CB -0.362 29.139 29.762 -0.434 0.000 1.385 216 H HN 0.403 nan 8.280 nan 0.000 0.504 217 F N 1.286 121.119 119.950 -0.194 0.000 2.095 217 F HA -0.205 4.319 4.527 -0.006 0.000 0.298 217 F C 2.804 178.500 175.800 -0.175 0.000 1.104 217 F CA 1.037 58.923 58.000 -0.190 0.000 1.232 217 F CB 0.050 38.883 39.000 -0.278 0.000 0.987 217 F HN 0.159 nan 8.300 nan 0.000 0.475 218 K N 0.065 120.464 120.400 -0.001 0.000 2.057 218 K HA -0.179 4.137 4.320 -0.006 0.000 0.207 218 K C 1.434 178.021 176.600 -0.022 0.000 1.049 218 K CA 1.664 57.965 56.287 0.023 0.000 0.931 218 K CB -0.299 32.206 32.500 0.008 0.000 0.714 218 K HN 0.134 nan 8.250 nan 0.000 0.440 219 D N 0.850 121.198 120.400 -0.086 0.000 2.144 219 D HA -0.110 4.526 4.640 -0.006 0.000 0.199 219 D C 1.446 177.674 176.300 -0.121 0.000 0.984 219 D CA 1.114 55.051 54.000 -0.106 0.000 0.834 219 D CB 0.073 40.785 40.800 -0.147 0.000 0.955 219 D HN 0.165 nan 8.370 nan 0.000 0.465 220 L N -0.094 121.028 121.223 -0.168 0.000 2.728 220 L HA 0.178 4.515 4.340 -0.006 0.000 0.238 220 L C 0.325 177.156 176.870 -0.065 0.000 1.143 220 L CA -0.190 54.564 54.840 -0.144 0.000 0.937 220 L CB -0.388 41.528 42.059 -0.238 0.000 1.225 220 L HN 0.051 nan 8.230 nan 0.000 0.507 221 N N 1.733 120.419 118.700 -0.023 0.000 2.705 221 N HA -0.202 4.534 4.740 -0.006 0.000 0.255 221 N C -0.035 175.482 175.510 0.012 0.000 1.008 221 N CA 0.180 53.237 53.050 0.012 0.000 0.742 221 N CB -0.034 38.451 38.487 -0.004 0.000 0.906 221 N HN 0.444 nan 8.380 nan 0.000 0.541 222 R N -0.567 119.960 120.500 0.044 0.000 2.939 222 R HA 0.626 4.962 4.340 -0.006 0.000 0.254 222 R C 0.097 176.317 176.300 -0.134 0.000 1.123 222 R CA -0.084 56.026 56.100 0.016 0.000 1.020 222 R CB 1.757 32.132 30.300 0.124 0.000 1.206 222 R HN 0.337 nan 8.270 nan 0.000 0.491 223 T N -3.518 110.840 114.554 -0.326 0.000 2.669 223 T HA 0.445 4.791 4.350 -0.006 0.000 0.283 223 T C 0.745 175.037 174.700 -0.679 0.000 1.019 223 T CA -0.291 61.372 62.100 -0.729 0.000 1.039 223 T CB 1.267 69.964 68.868 -0.286 0.000 1.374 223 T HN 0.479 nan 8.240 nan 0.000 0.523 224 A N 0.096 122.636 122.820 -0.467 0.000 2.067 224 A HA 0.018 4.334 4.320 -0.006 0.000 0.219 224 A C 1.751 179.406 177.584 0.118 0.000 1.158 224 A CA 1.460 53.519 52.037 0.036 0.000 0.661 224 A CB -1.093 17.985 19.000 0.129 0.000 0.801 224 A HN 0.854 nan 8.150 nan 0.000 0.452 225 D N 0.351 120.752 120.400 0.002 0.000 2.310 225 D HA -0.100 4.536 4.640 -0.006 0.000 0.212 225 D C 0.416 176.711 176.300 -0.008 0.000 0.965 225 D CA 0.890 54.896 54.000 0.010 0.000 0.879 225 D CB -0.211 40.574 40.800 -0.026 0.000 0.921 225 D HN 0.461 nan 8.370 nan 0.000 0.510 226 D N -0.423 119.952 120.400 -0.042 0.000 2.349 226 D HA -0.020 4.616 4.640 -0.006 0.000 0.224 226 D C -0.096 175.918 176.300 -0.477 0.000 1.029 226 D CA 0.438 54.295 54.000 -0.238 0.000 0.879 226 D CB 0.355 40.970 40.800 -0.309 0.000 0.906 226 D HN 0.279 nan 8.370 nan 0.000 0.528 227 Y N -0.057 120.303 120.300 0.100 0.000 2.499 227 Y HA 0.198 4.745 4.550 -0.005 0.000 0.347 227 Y C 0.985 176.956 175.900 0.118 0.000 0.987 227 Y CA -1.059 57.125 58.100 0.141 0.000 1.044 227 Y CB 1.548 40.142 38.460 0.224 0.000 1.245 227 Y HN -0.318 nan 8.280 nan 0.000 0.461 228 D N 1.171 121.721 120.400 0.248 0.000 2.346 228 D HA 0.105 4.741 4.640 -0.006 0.000 0.206 228 D C -0.508 175.902 176.300 0.183 0.000 1.001 228 D CA 0.891 54.993 54.000 0.170 0.000 0.871 228 D CB 0.879 41.754 40.800 0.124 0.000 0.943 228 D HN 0.290 nan 8.370 nan 0.000 0.518 229 L N 0.168 121.539 121.223 0.246 0.000 2.592 229 L HA 0.331 4.667 4.340 -0.006 0.000 0.258 229 L C -2.141 174.849 176.870 0.199 0.000 0.926 229 L CA -0.619 54.331 54.840 0.183 0.000 0.885 229 L CB 1.995 44.126 42.059 0.120 0.000 1.380 229 L HN -0.324 nan 8.230 nan 0.000 0.415 230 I N 5.437 126.086 120.570 0.132 0.000 2.371 230 I HA 0.442 4.608 4.170 -0.006 0.000 0.282 230 I C -0.761 175.327 176.117 -0.048 0.000 1.031 230 I CA -0.213 61.135 61.300 0.079 0.000 1.180 230 I CB 1.342 39.436 38.000 0.158 0.000 1.336 230 I HN 0.469 nan 8.210 nan 0.000 0.467 231 L N 7.354 128.518 121.223 -0.099 0.000 2.275 231 L HA 0.655 4.991 4.340 -0.006 0.000 0.288 231 L C 0.380 177.133 176.870 -0.196 0.000 1.046 231 L CA 0.275 55.018 54.840 -0.162 0.000 0.805 231 L CB 1.014 43.017 42.059 -0.095 0.000 1.193 231 L HN 0.727 nan 8.230 nan 0.000 0.426 232 T N 1.484 115.933 114.554 -0.176 0.000 2.902 232 T HA 0.559 4.905 4.350 -0.006 0.000 0.283 232 T C 1.109 175.739 174.700 -0.115 0.000 1.009 232 T CA -0.289 61.740 62.100 -0.118 0.000 1.051 232 T CB 1.486 70.375 68.868 0.035 0.000 0.999 232 T HN 0.675 nan 8.240 nan 0.000 0.474 233 G N 1.792 110.519 108.800 -0.122 0.000 2.701 233 G HA2 -0.061 3.895 3.960 -0.006 0.000 0.215 233 G HA3 -0.061 3.895 3.960 -0.006 0.000 0.215 233 G C 0.170 175.018 174.900 -0.088 0.000 1.297 233 G CA 1.135 46.166 45.100 -0.114 0.000 0.807 233 G HN 0.979 nan 8.290 nan 0.000 0.608 234 D N -1.065 119.294 120.400 -0.067 0.000 3.100 234 D HA 0.247 4.883 4.640 -0.006 0.000 0.350 234 D C 1.214 177.502 176.300 -0.020 0.000 1.310 234 D CA -0.338 53.637 54.000 -0.041 0.000 0.741 234 D CB -0.317 40.458 40.800 -0.041 0.000 1.248 234 D HN 0.299 nan 8.370 nan 0.000 0.527 235 L N -0.226 120.993 121.223 -0.005 0.000 2.201 235 L HA -0.024 4.313 4.340 -0.006 0.000 0.212 235 L C 0.600 177.487 176.870 0.027 0.000 1.105 235 L CA 0.535 55.380 54.840 0.007 0.000 0.775 235 L CB -0.633 41.442 42.059 0.027 0.000 0.913 235 L HN 0.229 nan 8.230 nan 0.000 0.440 236 S N -1.129 114.594 115.700 0.039 0.000 3.251 236 S HA -0.248 4.219 4.470 -0.006 0.000 0.633 236 S C 1.256 175.892 174.600 0.060 0.000 2.788 236 S CA 0.446 58.677 58.200 0.052 0.000 3.086 236 S CB -1.259 61.976 63.200 0.059 0.000 0.327 236 S HN 0.517 nan 8.310 nan 0.000 1.718 237 G N -0.007 108.832 108.800 0.064 0.000 2.469 237 G HA2 -0.126 3.830 3.960 -0.006 0.000 0.219 237 G HA3 -0.126 3.830 3.960 -0.006 0.000 0.219 237 G C 1.304 176.233 174.900 0.048 0.000 1.150 237 G CA 1.593 46.729 45.100 0.059 0.000 0.763 237 G HN 0.671 nan 8.290 nan 0.000 0.561 238 V N 1.078 121.018 119.914 0.044 0.000 2.346 238 V HA 0.058 4.174 4.120 -0.006 0.000 0.244 238 V C 3.076 179.180 176.094 0.017 0.000 1.037 238 V CA 1.871 64.190 62.300 0.031 0.000 1.029 238 V CB -0.905 30.938 31.823 0.034 0.000 0.663 238 V HN 0.430 nan 8.190 nan 0.000 0.454 239 G N -0.583 108.225 108.800 0.014 0.000 2.421 239 G HA2 -0.168 3.788 3.960 -0.006 0.000 0.217 239 G HA3 -0.168 3.788 3.960 -0.006 0.000 0.217 239 G C 1.798 176.687 174.900 -0.018 0.000 1.143 239 G CA 1.004 46.101 45.100 -0.005 0.000 0.784 239 G HN 0.479 nan 8.290 nan 0.000 0.541 240 S N 1.635 117.345 115.700 0.016 0.000 2.359 240 S HA -0.099 4.367 4.470 -0.006 0.000 0.223 240 S C 0.360 174.903 174.600 -0.096 0.000 1.039 240 S CA 1.711 59.915 58.200 0.006 0.000 1.042 240 S CB -0.823 62.472 63.200 0.158 0.000 0.915 240 S HN 0.421 nan 8.310 nan 0.000 0.439 241 P HA -0.016 nan 4.420 nan 0.000 0.217 241 P C 1.387 178.653 177.300 -0.056 0.000 1.151 241 P CA 1.021 64.097 63.100 -0.040 0.000 0.828 241 P CB -0.233 31.464 31.700 -0.005 0.000 0.788 242 I N -0.407 120.135 120.570 -0.046 0.000 2.286 242 I HA -0.166 4.000 4.170 -0.006 0.000 0.248 242 I C 2.676 178.755 176.117 -0.063 0.000 1.115 242 I CA 1.083 62.358 61.300 -0.042 0.000 1.392 242 I CB -0.759 37.223 38.000 -0.030 0.000 1.065 242 I HN -0.142 nan 8.210 nan 0.000 0.418 243 V N 1.185 121.037 119.914 -0.103 0.000 2.548 243 V HA -0.226 3.891 4.120 -0.006 0.000 0.249 243 V C 2.358 178.372 176.094 -0.133 0.000 1.055 243 V CA 1.838 64.064 62.300 -0.124 0.000 1.065 243 V CB -0.363 31.360 31.823 -0.166 0.000 0.681 243 V HN 0.373 nan 8.190 nan 0.000 0.462 244 K N -0.430 119.863 120.400 -0.178 0.000 2.211 244 K HA -0.113 4.203 4.320 -0.006 0.000 0.203 244 K C 1.787 178.365 176.600 -0.037 0.000 1.050 244 K CA 1.519 57.733 56.287 -0.122 0.000 0.945 244 K CB -0.165 32.256 32.500 -0.131 0.000 0.732 244 K HN 0.511 nan 8.250 nan 0.000 0.451 245 D N 1.036 121.416 120.400 -0.034 0.000 2.120 245 D HA -0.053 4.583 4.640 -0.006 0.000 0.202 245 D C 1.986 178.290 176.300 0.007 0.000 0.972 245 D CA 0.938 54.934 54.000 -0.008 0.000 0.837 245 D CB -0.040 40.755 40.800 -0.009 0.000 0.989 245 D HN 0.125 nan 8.370 nan 0.000 0.469 246 I N 1.008 121.578 120.570 -0.001 0.000 2.163 246 I HA -0.249 3.918 4.170 -0.006 0.000 0.243 246 I C 2.295 178.441 176.117 0.049 0.000 1.085 246 I CA 0.575 61.883 61.300 0.015 0.000 1.347 246 I CB -0.125 37.874 38.000 -0.002 0.000 1.044 246 I HN 0.032 nan 8.210 nan 0.000 0.408 247 L N 0.950 122.206 121.223 0.054 0.000 2.083 247 L HA -0.216 4.120 4.340 -0.006 0.000 0.209 247 L C 2.475 179.435 176.870 0.149 0.000 1.083 247 L CA 1.815 56.733 54.840 0.130 0.000 0.752 247 L CB -1.243 40.899 42.059 0.137 0.000 0.899 247 L HN 0.298 nan 8.230 nan 0.000 0.433 248 K N -0.033 120.418 120.400 0.086 0.000 2.097 248 K HA -0.206 4.110 4.320 -0.006 0.000 0.205 248 K C 1.910 178.537 176.600 0.045 0.000 1.050 248 K CA 1.305 57.629 56.287 0.062 0.000 0.938 248 K CB 0.020 32.542 32.500 0.037 0.000 0.718 248 K HN 0.264 nan 8.250 nan 0.000 0.442 249 E N -0.046 120.180 120.200 0.044 0.000 2.418 249 E HA -0.134 4.212 4.350 -0.006 0.000 0.197 249 E C 0.245 176.873 176.600 0.047 0.000 1.026 249 E CA 0.788 57.208 56.400 0.033 0.000 0.862 249 E CB 0.265 29.982 29.700 0.027 0.000 0.799 249 E HN 0.280 nan 8.360 nan 0.000 0.518 250 D N -1.077 119.376 120.400 0.088 0.000 2.369 250 D HA 0.145 4.781 4.640 -0.006 0.000 0.211 250 D C 0.753 177.098 176.300 0.075 0.000 1.077 250 D CA 0.716 54.799 54.000 0.138 0.000 0.842 250 D CB 0.937 41.886 40.800 0.249 0.000 0.947 250 D HN 0.280 nan 8.370 nan 0.000 0.509 251 G N 0.759 109.545 108.800 -0.023 0.000 2.136 251 G HA2 -0.308 3.648 3.960 -0.006 0.000 0.242 251 G HA3 -0.308 3.648 3.960 -0.006 0.000 0.242 251 G C -0.093 174.561 174.900 -0.411 0.000 0.989 251 G CA -0.219 44.751 45.100 -0.217 0.000 0.682 251 G HN 0.354 nan 8.290 nan 0.000 0.522 252 Y N 0.663 121.015 120.300 0.087 0.000 2.473 252 Y HA 0.351 4.896 4.550 -0.008 0.000 0.345 252 Y C -1.971 174.017 175.900 0.146 0.000 0.932 252 Y CA -2.102 56.080 58.100 0.136 0.000 1.124 252 Y CB 1.299 39.950 38.460 0.318 0.000 1.162 252 Y HN 0.120 nan 8.280 nan 0.000 0.629 253 P HA -0.033 nan 4.420 nan 0.000 0.264 253 P C 0.912 178.313 177.300 0.168 0.000 1.193 253 P CA 0.457 63.636 63.100 0.131 0.000 0.763 253 P CB 2.062 33.801 31.700 0.064 0.000 0.810 254 V N 0.528 120.549 119.914 0.178 0.000 3.354 254 V HA 0.217 4.333 4.120 -0.006 0.000 0.258 254 V C 1.458 177.649 176.094 0.161 0.000 1.159 254 V CA 0.997 63.424 62.300 0.211 0.000 1.125 254 V CB -1.428 30.532 31.823 0.227 0.000 0.774 254 V HN 0.796 nan 8.190 nan 0.000 0.464 255 G N 1.198 110.067 108.800 0.115 0.000 2.651 255 G HA2 -0.453 3.503 3.960 -0.006 0.000 0.315 255 G HA3 -0.453 3.503 3.960 -0.006 0.000 0.315 255 G C 0.877 175.844 174.900 0.112 0.000 1.258 255 G CA 1.137 46.294 45.100 0.094 0.000 1.002 255 G HN 0.775 nan 8.290 nan 0.000 0.551 256 T N 0.545 115.161 114.554 0.102 0.000 3.144 256 T HA 0.266 4.612 4.350 -0.006 0.000 0.249 256 T C 1.807 176.578 174.700 0.118 0.000 1.089 256 T CA 1.338 63.500 62.100 0.104 0.000 0.989 256 T CB -0.317 68.597 68.868 0.076 0.000 0.992 256 T HN 0.430 nan 8.240 nan 0.000 0.540 257 K N 0.507 120.994 120.400 0.145 0.000 2.444 257 K HA 0.069 4.385 4.320 -0.006 0.000 0.193 257 K C 0.715 177.411 176.600 0.161 0.000 1.024 257 K CA -0.023 56.355 56.287 0.152 0.000 1.077 257 K CB 0.130 32.739 32.500 0.182 0.000 0.833 257 K HN 0.444 nan 8.250 nan 0.000 0.517 258 H N 0.765 119.884 119.070 0.083 0.000 2.482 258 H HA 0.224 4.777 4.556 -0.006 0.000 0.344 258 H C -1.102 174.251 175.328 0.043 0.000 1.151 258 H CA 0.254 56.338 56.048 0.060 0.000 1.300 258 H CB 1.383 31.175 29.762 0.052 0.000 1.494 258 H HN -0.054 nan 8.280 nan 0.000 0.542 259 D N 1.394 121.203 120.400 -0.986 0.000 2.653 259 D HA 0.162 4.799 4.640 -0.006 0.000 0.258 259 D C -1.739 174.176 176.300 -0.642 0.000 1.252 259 D CA -0.459 53.184 54.000 -0.595 0.000 0.777 259 D CB 2.404 43.078 40.800 -0.210 0.000 1.339 259 D HN 0.644 nan 8.370 nan 0.000 0.422 260 D N 0.914 121.153 120.400 -0.269 0.000 2.780 260 D HA 0.209 4.845 4.640 -0.006 0.000 0.242 260 D C 0.904 177.146 176.300 -0.096 0.000 1.135 260 D CA -0.472 53.441 54.000 -0.146 0.000 0.859 260 D CB 1.952 42.741 40.800 -0.019 0.000 1.530 260 D HN 0.401 nan 8.370 nan 0.000 0.493 261 C N 2.286 121.525 119.300 -0.101 0.000 2.413 261 C HA -0.045 4.411 4.460 -0.006 0.000 0.277 261 C C 2.489 177.415 174.990 -0.107 0.000 1.265 261 C CA 1.197 60.152 59.018 -0.105 0.000 1.752 261 C CB -1.039 26.626 27.740 -0.125 0.000 1.998 261 C HN 0.790 nan 8.230 nan 0.000 0.489 262 G N -0.230 108.525 108.800 -0.075 0.000 2.509 262 G HA2 -0.053 3.904 3.960 -0.006 0.000 0.218 262 G HA3 -0.053 3.904 3.960 -0.006 0.000 0.218 262 G C 1.399 176.290 174.900 -0.014 0.000 1.124 262 G CA 0.402 45.474 45.100 -0.047 0.000 0.776 262 G HN 0.574 nan 8.290 nan 0.000 0.547 263 L N -0.670 120.540 121.223 -0.021 0.000 2.513 263 L HA 0.340 4.677 4.340 -0.006 0.000 0.222 263 L C 2.289 179.143 176.870 -0.026 0.000 1.096 263 L CA 0.030 54.871 54.840 0.002 0.000 0.857 263 L CB 0.087 42.154 42.059 0.012 0.000 1.026 263 L HN 0.151 nan 8.230 nan 0.000 0.469 264 L N -0.927 120.254 121.223 -0.069 0.000 2.408 264 L HA -0.003 4.333 4.340 -0.006 0.000 0.215 264 L C 2.319 179.100 176.870 -0.149 0.000 1.081 264 L CA 0.227 55.008 54.840 -0.099 0.000 0.840 264 L CB 0.074 42.077 42.059 -0.093 0.000 1.002 264 L HN 0.149 nan 8.230 nan 0.000 0.468 265 I N -0.734 119.711 120.570 -0.208 0.000 2.226 265 I HA -0.181 3.985 4.170 -0.006 0.000 0.245 265 I C 0.392 176.281 176.117 -0.380 0.000 1.100 265 I CA 1.529 62.616 61.300 -0.356 0.000 1.374 265 I CB 0.068 37.707 38.000 -0.602 0.000 1.057 265 I HN -0.061 nan 8.210 nan 0.000 0.413 266 Y N -0.936 119.361 120.300 -0.006 0.000 2.659 266 Y HA 0.590 5.136 4.550 -0.006 0.000 0.333 266 Y C 0.378 176.264 175.900 -0.022 0.000 1.064 266 Y CA -1.507 56.587 58.100 -0.010 0.000 1.141 266 Y CB 0.646 39.100 38.460 -0.010 0.000 1.316 266 Y HN -0.357 nan 8.280 nan 0.000 0.509 267 T N 3.662 118.319 114.554 0.171 0.000 2.856 267 T HA 0.328 4.674 4.350 -0.006 0.000 0.283 267 T C -2.696 172.026 174.700 0.038 0.000 1.008 267 T CA -1.718 60.423 62.100 0.068 0.000 0.997 267 T CB 1.362 70.251 68.868 0.035 0.000 0.992 267 T HN 0.290 nan 8.240 nan 0.000 0.454 268 P HA 0.255 nan 4.420 nan 0.000 0.238 268 P C -0.615 176.665 177.300 -0.032 0.000 1.729 268 P CA 0.491 63.586 63.100 -0.009 0.000 1.055 268 P CB 0.089 31.789 31.700 -0.001 0.000 1.980 269 D N -0.165 120.206 120.400 -0.048 0.000 2.440 269 D HA -0.008 4.628 4.640 -0.006 0.000 0.481 269 D C 0.976 177.226 176.300 -0.084 0.000 1.095 269 D CA 0.065 54.030 54.000 -0.059 0.000 1.044 269 D CB 0.112 40.891 40.800 -0.035 0.000 1.513 269 D HN 0.107 nan 8.370 nan 0.000 0.416 270 Q N 1.107 120.845 119.800 -0.102 0.000 2.212 270 Q HA 0.090 4.426 4.340 -0.006 0.000 0.213 270 Q C -0.464 175.397 176.000 -0.232 0.000 0.874 270 Q CA -0.017 55.695 55.803 -0.152 0.000 0.965 270 Q CB 0.292 28.935 28.738 -0.159 0.000 1.074 270 Q HN 0.259 nan 8.270 nan 0.000 0.473 271 Q N -0.846 118.812 119.800 -0.236 0.000 2.429 271 Q HA -0.159 4.177 4.340 -0.006 0.000 0.365 271 Q C -0.324 175.409 176.000 -0.445 0.000 1.384 271 Q CA 0.698 56.286 55.803 -0.358 0.000 1.089 271 Q CB -2.023 26.509 28.738 -0.344 0.000 1.264 271 Q HN 0.294 nan 8.270 nan 0.000 0.342 272 V N -2.456 117.251 119.914 -0.345 0.000 3.006 272 V HA 0.363 4.479 4.120 -0.006 0.000 0.357 272 V C 0.768 176.883 176.094 0.035 0.000 1.377 272 V CA 0.089 62.270 62.300 -0.198 0.000 1.198 272 V CB -1.243 30.450 31.823 -0.217 0.000 1.216 272 V HN 0.592 nan 8.190 nan 0.000 0.520 273 F N 1.121 121.045 119.950 -0.043 0.000 2.958 273 F HA -0.435 4.088 4.527 -0.006 0.000 0.240 273 F C 2.365 178.169 175.800 0.006 0.000 1.487 273 F CA 2.234 60.221 58.000 -0.021 0.000 1.873 273 F CB -2.061 36.929 39.000 -0.018 0.000 0.531 273 F HN 0.289 nan 8.300 nan 0.000 0.277 274 A N 0.621 123.607 122.820 0.277 0.000 1.969 274 A HA 0.427 4.743 4.320 -0.006 0.000 0.218 274 A C 1.241 178.904 177.584 0.132 0.000 1.169 274 A CA 2.426 54.556 52.037 0.155 0.000 0.635 274 A CB -0.994 18.080 19.000 0.123 0.000 0.810 274 A HN 2.051 nan 8.150 nan 0.000 0.445 275 G N -3.517 105.381 108.800 0.164 0.000 2.356 275 G HA2 0.491 4.447 3.960 -0.006 0.000 0.288 275 G HA3 0.491 4.447 3.960 -0.006 0.000 0.288 275 G C -0.064 174.961 174.900 0.208 0.000 1.302 275 G CA -0.239 44.962 45.100 0.168 0.000 0.887 275 G HN 0.971 nan 8.290 nan 0.000 0.521 276 G N -0.843 108.075 108.800 0.197 0.000 2.537 276 G HA2 0.649 4.605 3.960 -0.006 0.000 0.273 276 G HA3 0.649 4.605 3.960 -0.006 0.000 0.273 276 G C -0.066 174.878 174.900 0.074 0.000 1.189 276 G CA 0.902 46.111 45.100 0.182 0.000 0.881 276 G HN 1.284 nan 8.290 nan 0.000 0.535 277 S N -1.913 113.826 115.700 0.065 0.000 2.752 277 S HA 0.898 5.365 4.470 -0.006 0.000 0.284 277 S C 0.026 174.626 174.600 0.000 0.000 1.189 277 S CA 0.302 58.514 58.200 0.018 0.000 0.835 277 S CB 1.540 64.758 63.200 0.030 0.000 1.192 277 S HN 2.236 nan 8.310 nan 0.000 0.506 278 G N -0.210 108.581 108.800 -0.014 0.000 2.663 278 G HA2 -0.113 3.843 3.960 -0.006 0.000 0.686 278 G HA3 -0.113 3.843 3.960 -0.006 0.000 0.686 278 G C 0.528 175.409 174.900 -0.032 0.000 1.246 278 G CA -0.469 44.623 45.100 -0.013 0.000 0.795 278 G HN 0.998 nan 8.290 nan 0.000 0.627 279 C N 0.932 120.224 119.300 -0.012 0.000 2.401 279 C HA 0.060 4.516 4.460 -0.006 0.000 0.276 279 C C 3.443 178.404 174.990 -0.047 0.000 1.233 279 C CA 2.282 61.291 59.018 -0.015 0.000 1.753 279 C CB -1.534 26.227 27.740 0.035 0.000 2.029 279 C HN 1.644 nan 8.230 nan 0.000 0.478 280 A N -1.290 121.500 122.820 -0.049 0.000 2.067 280 A HA -0.173 4.144 4.320 -0.006 0.000 0.219 280 A C 2.128 179.625 177.584 -0.146 0.000 1.158 280 A CA 1.656 53.638 52.037 -0.092 0.000 0.661 280 A CB -0.980 17.971 19.000 -0.083 0.000 0.801 280 A HN 0.710 nan 8.150 nan 0.000 0.452 281 C N 0.319 119.543 119.300 -0.127 0.000 2.418 281 C HA -0.160 4.296 4.460 -0.006 0.000 0.280 281 C C 3.355 178.236 174.990 -0.182 0.000 1.223 281 C CA 2.146 61.074 59.018 -0.150 0.000 1.736 281 C CB -1.173 26.501 27.740 -0.110 0.000 2.056 281 C HN 0.744 nan 8.230 nan 0.000 0.459 282 S N 1.640 117.232 115.700 -0.179 0.000 2.382 282 S HA -0.039 4.427 4.470 -0.006 0.000 0.228 282 S C 2.091 176.471 174.600 -0.366 0.000 1.027 282 S CA 1.522 59.590 58.200 -0.219 0.000 0.991 282 S CB -0.874 62.222 63.200 -0.173 0.000 0.823 282 S HN 0.859 nan 8.310 nan 0.000 0.469 283 A N 2.727 125.294 122.820 -0.422 0.000 1.845 283 A HA -0.025 4.291 4.320 -0.006 0.000 0.215 283 A C 2.619 179.736 177.584 -0.779 0.000 1.195 283 A CA 2.264 53.815 52.037 -0.811 0.000 0.616 283 A CB -1.509 17.213 19.000 -0.462 0.000 0.832 283 A HN 1.050 nan 8.150 nan 0.000 0.443 284 V N -2.059 117.637 119.914 -0.363 0.000 2.407 284 V HA -0.174 3.942 4.120 -0.006 0.000 0.248 284 V C 2.162 178.217 176.094 -0.065 0.000 1.055 284 V CA 2.261 64.460 62.300 -0.168 0.000 1.049 284 V CB -1.323 30.393 31.823 -0.179 0.000 0.662 284 V HN 0.211 nan 8.190 nan 0.000 0.455 285 V N 1.183 121.013 119.914 -0.139 0.000 2.358 285 V HA -0.188 3.928 4.120 -0.006 0.000 0.246 285 V C 2.764 178.764 176.094 -0.156 0.000 1.047 285 V CA 2.601 64.854 62.300 -0.079 0.000 1.035 285 V CB -1.121 30.643 31.823 -0.099 0.000 0.658 285 V HN 0.674 nan 8.190 nan 0.000 0.452 286 T N -0.730 113.605 114.554 -0.366 0.000 2.770 286 T HA -0.125 4.222 4.350 -0.006 0.000 0.263 286 T C 1.803 176.036 174.700 -0.778 0.000 1.039 286 T CA 1.392 63.184 62.100 -0.513 0.000 1.142 286 T CB -0.369 68.141 68.868 -0.597 0.000 0.868 286 T HN 0.403 nan 8.240 nan 0.000 0.435 287 Y N 2.166 121.972 120.300 -0.823 0.000 2.574 287 Y HA 0.040 4.586 4.550 -0.007 0.000 0.294 287 Y C 2.692 178.420 175.900 -0.287 0.000 1.142 287 Y CA 0.005 57.570 58.100 -0.893 0.000 1.314 287 Y CB -1.029 37.217 38.460 -0.358 0.000 0.991 287 Y HN 0.372 nan 8.280 nan 0.000 0.555 288 S N -2.260 113.430 115.700 -0.016 0.000 2.979 288 S HA -0.003 4.463 4.470 -0.006 0.000 0.243 288 S C 1.700 176.356 174.600 0.093 0.000 1.036 288 S CA 0.479 58.739 58.200 0.099 0.000 0.846 288 S CB -0.508 62.775 63.200 0.137 0.000 0.806 288 S HN 0.354 nan 8.310 nan 0.000 0.568 289 H N 1.176 120.211 119.070 -0.058 0.000 2.403 289 H HA 0.386 4.937 4.556 -0.007 0.000 0.298 289 H C 1.446 176.769 175.328 -0.008 0.000 1.059 289 H CA 1.454 57.470 56.048 -0.053 0.000 1.363 289 H CB -0.245 29.463 29.762 -0.089 0.000 1.410 289 H HN 0.384 nan 8.280 nan 0.000 0.528 290 I N -0.677 119.809 120.570 -0.139 0.000 3.228 290 I HA -0.081 4.085 4.170 -0.006 0.000 0.279 290 I C 1.278 177.463 176.117 0.112 0.000 1.221 290 I CA 0.194 61.426 61.300 -0.113 0.000 1.458 290 I CB -0.114 37.832 38.000 -0.090 0.000 1.105 290 I HN 0.177 nan 8.210 nan 0.000 0.445 291 F N 1.193 121.099 119.950 -0.074 0.000 2.187 291 F HA -0.057 4.465 4.527 -0.007 0.000 0.295 291 F C 2.480 178.260 175.800 -0.034 0.000 1.091 291 F CA 1.056 59.025 58.000 -0.053 0.000 1.308 291 F CB -0.888 38.094 39.000 -0.030 0.000 1.030 291 F HN 0.015 nan 8.300 nan 0.000 0.487 292 K N 0.101 120.600 120.400 0.165 0.000 2.026 292 K HA -0.189 4.127 4.320 -0.006 0.000 0.208 292 K C 2.040 178.650 176.600 0.017 0.000 1.048 292 K CA 1.400 57.731 56.287 0.073 0.000 0.929 292 K CB -0.082 32.452 32.500 0.057 0.000 0.713 292 K HN 0.130 nan 8.250 nan 0.000 0.439 293 Q N 0.591 120.358 119.800 -0.055 0.000 2.112 293 Q HA -0.203 4.134 4.340 -0.006 0.000 0.206 293 Q C 2.301 178.302 176.000 0.001 0.000 0.987 293 Q CA 1.513 57.274 55.803 -0.070 0.000 0.858 293 Q CB -0.286 28.357 28.738 -0.157 0.000 0.905 293 Q HN 0.423 nan 8.270 nan 0.000 0.420 294 L N 0.229 121.476 121.223 0.040 0.000 2.093 294 L HA -0.169 4.168 4.340 -0.006 0.000 0.208 294 L C 2.693 179.590 176.870 0.046 0.000 1.085 294 L CA 1.041 55.920 54.840 0.065 0.000 0.755 294 L CB -0.271 41.853 42.059 0.108 0.000 0.904 294 L HN 0.183 nan 8.230 nan 0.000 0.435 295 R N 0.072 120.595 120.500 0.038 0.000 2.075 295 R HA -0.135 4.202 4.340 -0.006 0.000 0.232 295 R C 1.949 178.263 176.300 0.023 0.000 1.126 295 R CA 1.214 57.329 56.100 0.025 0.000 0.963 295 R CB -0.377 29.937 30.300 0.023 0.000 0.858 295 R HN 0.490 nan 8.270 nan 0.000 0.435 296 E N -0.474 119.739 120.200 0.022 0.000 2.338 296 E HA -0.055 4.291 4.350 -0.006 0.000 0.197 296 E C 0.980 177.591 176.600 0.019 0.000 1.007 296 E CA 0.654 57.065 56.400 0.018 0.000 0.849 296 E CB 0.116 29.825 29.700 0.014 0.000 0.774 296 E HN 0.610 nan 8.360 nan 0.000 0.506 297 G N 1.324 110.138 108.800 0.023 0.000 2.176 297 G HA2 -0.308 3.648 3.960 -0.006 0.000 0.232 297 G HA3 -0.308 3.648 3.960 -0.006 0.000 0.232 297 G C 0.858 175.774 174.900 0.026 0.000 0.986 297 G CA 0.373 45.489 45.100 0.026 0.000 0.643 297 G HN 0.203 nan 8.290 nan 0.000 0.522 298 K N -0.484 119.927 120.400 0.019 0.000 2.362 298 K HA 0.283 4.599 4.320 -0.006 0.000 0.200 298 K C 0.939 177.554 176.600 0.026 0.000 1.046 298 K CA 0.666 56.964 56.287 0.017 0.000 0.952 298 K CB 0.134 32.636 32.500 0.004 0.000 0.753 298 K HN 0.455 nan 8.250 nan 0.000 0.466 299 L N -0.631 120.613 121.223 0.035 0.000 2.359 299 L HA 0.260 4.596 4.340 -0.006 0.000 0.256 299 L C 0.283 177.195 176.870 0.071 0.000 1.026 299 L CA -0.808 54.066 54.840 0.058 0.000 0.828 299 L CB 2.006 44.104 42.059 0.065 0.000 1.406 299 L HN -0.131 nan 8.230 nan 0.000 0.413 300 N N 0.030 118.781 118.700 0.086 0.000 2.559 300 N HA 0.152 4.888 4.740 -0.006 0.000 0.247 300 N C -0.288 175.290 175.510 0.112 0.000 1.063 300 N CA 0.072 53.172 53.050 0.083 0.000 0.876 300 N CB 1.094 39.614 38.487 0.055 0.000 1.608 300 N HN 0.428 nan 8.380 nan 0.000 0.467 301 R N 1.331 121.911 120.500 0.134 0.000 2.514 301 R HA 0.500 4.836 4.340 -0.006 0.000 0.296 301 R C -1.869 174.625 176.300 0.323 0.000 1.012 301 R CA -0.296 55.915 56.100 0.185 0.000 0.897 301 R CB 1.979 32.308 30.300 0.048 0.000 1.184 301 R HN -0.129 nan 8.270 nan 0.000 0.440 302 V N 5.447 125.605 119.914 0.407 0.000 2.823 302 V HA 0.645 4.761 4.120 -0.006 0.000 0.312 302 V C -1.738 174.665 176.094 0.515 0.000 1.072 302 V CA -0.726 61.837 62.300 0.438 0.000 0.937 302 V CB 1.942 33.962 31.823 0.330 0.000 1.013 302 V HN 0.690 nan 8.190 nan 0.000 0.430 303 F N 6.133 126.165 119.950 0.136 0.000 2.403 303 F HA 0.693 5.212 4.527 -0.014 0.000 0.355 303 F C -0.556 175.210 175.800 -0.055 0.000 1.119 303 F CA -1.069 56.872 58.000 -0.099 0.000 1.007 303 F CB 1.529 40.179 39.000 -0.584 0.000 1.194 303 F HN 0.299 nan 8.300 nan 0.000 0.443 304 V N 6.796 126.633 119.914 -0.129 0.000 2.370 304 V HA 0.456 4.572 4.120 -0.006 0.000 0.279 304 V C -0.502 175.322 176.094 -0.451 0.000 1.029 304 V CA -0.727 61.470 62.300 -0.173 0.000 0.870 304 V CB 1.350 33.277 31.823 0.174 0.000 0.984 304 V HN 0.485 nan 8.190 nan 0.000 0.451 305 V N 4.611 124.243 119.914 -0.469 0.000 2.349 305 V HA 0.629 4.745 4.120 -0.006 0.000 0.284 305 V C 0.445 176.386 176.094 -0.255 0.000 1.014 305 V CA -0.636 61.388 62.300 -0.459 0.000 0.826 305 V CB 1.458 32.927 31.823 -0.590 0.000 1.009 305 V HN 0.949 nan 8.190 nan 0.000 0.431 306 A N 4.013 126.727 122.820 -0.177 0.000 2.366 306 A HA 0.738 5.054 4.320 -0.006 0.000 0.272 306 A C 0.580 178.066 177.584 -0.162 0.000 1.135 306 A CA -0.180 51.777 52.037 -0.133 0.000 0.804 306 A CB 0.352 19.308 19.000 -0.073 0.000 1.064 306 A HN 0.872 nan 8.150 nan 0.000 0.499 307 T N 0.128 114.589 114.554 -0.155 0.000 2.888 307 T HA 0.795 5.142 4.350 -0.006 0.000 0.284 307 T C 0.057 174.660 174.700 -0.161 0.000 1.017 307 T CA -0.145 61.851 62.100 -0.173 0.000 1.022 307 T CB 1.948 70.730 68.868 -0.145 0.000 1.013 307 T HN 1.287 nan 8.240 nan 0.000 0.465 308 G N -0.273 108.414 108.800 -0.187 0.000 2.659 308 G HA2 0.698 4.654 3.960 -0.006 0.000 0.296 308 G HA3 0.698 4.654 3.960 -0.006 0.000 0.296 308 G C -1.395 173.402 174.900 -0.172 0.000 1.369 308 G CA -0.966 44.026 45.100 -0.179 0.000 0.937 308 G HN 1.057 nan 8.290 nan 0.000 0.485 309 A N 1.164 123.891 122.820 -0.156 0.000 2.287 309 A HA 0.671 4.987 4.320 -0.006 0.000 0.317 309 A C -0.041 177.456 177.584 -0.145 0.000 1.220 309 A CA -0.615 51.333 52.037 -0.148 0.000 0.835 309 A CB 0.631 19.543 19.000 -0.148 0.000 1.180 309 A HN 0.718 nan 8.150 nan 0.000 0.500 310 L N 3.879 125.024 121.223 -0.129 0.000 2.719 310 L HA 0.329 4.665 4.340 -0.006 0.000 0.236 310 L C -0.401 176.421 176.870 -0.079 0.000 1.285 310 L CA -0.088 54.697 54.840 -0.091 0.000 1.222 310 L CB -0.320 41.690 42.059 -0.082 0.000 1.493 310 L HN 0.491 nan 8.230 nan 0.000 0.415 311 L N 1.806 122.958 121.223 -0.118 0.000 2.333 311 L HA 0.616 4.952 4.340 -0.006 0.000 0.280 311 L C 0.003 176.778 176.870 -0.158 0.000 1.004 311 L CA 0.165 54.919 54.840 -0.144 0.000 0.820 311 L CB 2.062 43.998 42.059 -0.206 0.000 1.247 311 L HN 0.462 nan 8.230 nan 0.000 0.416 312 S N 5.276 120.919 115.700 -0.094 0.000 2.578 312 S HA 0.665 5.131 4.470 -0.006 0.000 0.301 312 S C -1.851 172.731 174.600 -0.031 0.000 1.091 312 S CA -1.096 57.071 58.200 -0.057 0.000 1.032 312 S CB 1.786 64.979 63.200 -0.012 0.000 1.064 312 S HN 0.604 nan 8.310 nan 0.000 0.508 313 P HA -0.065 nan 4.420 nan 0.000 0.216 313 P C 1.093 178.421 177.300 0.046 0.000 1.153 313 P CA 1.169 64.318 63.100 0.080 0.000 0.848 313 P CB -0.576 31.204 31.700 0.133 0.000 0.787 317 Q N 1.178 120.988 119.800 0.018 0.000 2.297 317 Q HA 0.039 4.375 4.340 -0.006 0.000 0.204 317 Q C 0.892 176.898 176.000 0.010 0.000 0.962 317 Q CA 1.667 57.481 55.803 0.018 0.000 0.879 317 Q CB 0.078 28.828 28.738 0.021 0.000 0.947 317 Q HN 0.633 nan 8.270 nan 0.000 0.462 318 Q N 0.124 119.928 119.800 0.007 0.000 2.225 318 Q HA 0.150 4.486 4.340 -0.006 0.000 0.259 318 Q C -0.670 175.331 176.000 0.001 0.000 0.872 318 Q CA -0.208 55.597 55.803 0.004 0.000 1.042 318 Q CB 0.480 29.219 28.738 0.002 0.000 1.142 318 Q HN 0.229 nan 8.270 nan 0.000 0.463 319 K N 1.392 121.793 120.400 0.003 0.000 3.035 319 K HA -0.231 4.085 4.320 -0.006 0.000 0.262 319 K C -0.334 176.264 176.600 -0.003 0.000 1.024 319 K CA 0.522 56.810 56.287 0.001 0.000 0.748 319 K CB -0.447 32.054 32.500 0.001 0.000 1.247 319 K HN 0.322 nan 8.250 nan 0.000 0.482 320 E N 0.564 120.761 120.200 -0.006 0.000 2.314 320 E HA 0.271 4.617 4.350 -0.006 0.000 0.262 320 E C 0.255 176.845 176.600 -0.016 0.000 1.093 320 E CA 0.086 56.480 56.400 -0.011 0.000 0.908 320 E CB 0.919 30.611 29.700 -0.012 0.000 1.091 320 E HN 0.282 nan 8.360 nan 0.000 0.425 321 T N -0.325 114.217 114.554 -0.020 0.000 2.852 321 T HA 0.490 4.836 4.350 -0.006 0.000 0.281 321 T C 0.557 175.233 174.700 -0.040 0.000 0.993 321 T CA -0.680 61.404 62.100 -0.026 0.000 0.933 321 T CB 0.352 69.206 68.868 -0.024 0.000 1.187 321 T HN 0.381 nan 8.240 nan 0.000 0.559 322 I N 2.862 123.402 120.570 -0.049 0.000 2.347 322 I HA 0.296 4.462 4.170 -0.006 0.000 0.283 322 I C -2.161 173.915 176.117 -0.069 0.000 1.058 322 I CA -2.386 58.873 61.300 -0.069 0.000 1.202 322 I CB 1.222 39.171 38.000 -0.085 0.000 1.386 322 I HN 0.442 nan 8.210 nan 0.000 0.475 323 P HA 0.145 nan 4.420 nan 0.000 0.275 323 P C -0.360 176.885 177.300 -0.092 0.000 1.227 323 P CA -0.021 63.038 63.100 -0.070 0.000 0.781 323 P CB 1.857 33.523 31.700 -0.058 0.000 0.906 324 T N 2.121 116.615 114.554 -0.101 0.000 2.883 324 T HA 0.731 5.077 4.350 -0.006 0.000 0.296 324 T C -1.116 173.492 174.700 -0.154 0.000 1.117 324 T CA -0.763 61.260 62.100 -0.128 0.000 1.006 324 T CB 1.024 69.822 68.868 -0.118 0.000 1.191 324 T HN 0.410 nan 8.240 nan 0.000 0.508 325 I N 1.258 121.704 120.570 -0.206 0.000 3.004 325 I HA 0.763 4.929 4.170 -0.006 0.000 0.305 325 I C -1.763 174.132 176.117 -0.370 0.000 1.312 325 I CA -0.842 60.287 61.300 -0.285 0.000 0.992 325 I CB 2.007 39.814 38.000 -0.321 0.000 1.282 325 I HN 0.845 nan 8.210 nan 0.000 0.449 326 A N 4.664 127.211 122.820 -0.454 0.000 2.398 326 A HA 0.774 5.090 4.320 -0.006 0.000 0.301 326 A C -1.750 175.530 177.584 -0.507 0.000 1.041 326 A CA -0.442 51.341 52.037 -0.423 0.000 0.711 326 A CB 1.104 19.941 19.000 -0.272 0.000 1.240 326 A HN 0.725 nan 8.150 nan 0.000 0.420 327 H N 0.686 119.653 119.070 -0.172 0.000 2.538 327 H HA 0.694 5.246 4.556 -0.007 0.000 0.353 327 H C 0.162 175.366 175.328 -0.206 0.000 1.109 327 H CA -0.229 55.718 56.048 -0.170 0.000 1.192 327 H CB 2.152 31.832 29.762 -0.137 0.000 1.555 327 H HN 0.953 nan 8.280 nan 0.000 0.518 328 G N 0.749 109.511 108.800 -0.063 0.000 2.524 328 G HA2 0.545 4.501 3.960 -0.006 0.000 0.310 328 G HA3 0.545 4.501 3.960 -0.006 0.000 0.310 328 G C -1.238 173.684 174.900 0.037 0.000 1.279 328 G CA -0.492 44.487 45.100 -0.201 0.000 0.974 328 G HN 0.415 nan 8.290 nan 0.000 0.484 329 V N 0.867 120.786 119.914 0.009 0.000 2.760 329 V HA 0.452 4.568 4.120 -0.006 0.000 0.309 329 V C -0.420 175.661 176.094 -0.022 0.000 1.077 329 V CA -0.747 61.541 62.300 -0.019 0.000 0.910 329 V CB 2.114 33.817 31.823 -0.200 0.000 1.008 329 V HN 0.599 nan 8.190 nan 0.000 0.424 330 V N 4.865 124.771 119.914 -0.013 0.000 2.383 330 V HA 0.491 4.607 4.120 -0.006 0.000 0.275 330 V C -0.614 175.407 176.094 -0.121 0.000 1.036 330 V CA -0.236 62.128 62.300 0.106 0.000 0.889 330 V CB 0.934 32.897 31.823 0.234 0.000 0.985 330 V HN 0.627 nan 8.190 nan 0.000 0.459 331 F N 3.022 123.151 119.950 0.297 0.000 2.450 331 F HA 0.648 5.172 4.527 -0.005 0.000 0.332 331 F C 0.568 176.483 175.800 0.192 0.000 1.093 331 F CA -0.568 57.574 58.000 0.236 0.000 1.003 331 F CB 1.518 40.698 39.000 0.301 0.000 1.151 331 F HN 0.425 nan 8.300 nan 0.000 0.474 332 E N 0.663 121.039 120.200 0.294 0.000 2.356 332 E HA 0.285 4.631 4.350 -0.006 0.000 0.275 332 E C -1.066 175.625 176.600 0.153 0.000 0.904 332 E CA -1.291 55.224 56.400 0.192 0.000 0.757 332 E CB 2.534 32.311 29.700 0.128 0.000 1.232 332 E HN 0.440 nan 8.360 nan 0.000 0.442 333 R N 1.893 122.466 120.500 0.122 0.000 2.402 333 R HA 0.238 4.574 4.340 -0.006 0.000 0.331 333 R C 0.153 176.517 176.300 0.107 0.000 1.040 333 R CA 0.064 56.223 56.100 0.098 0.000 0.980 333 R CB 0.024 30.370 30.300 0.076 0.000 0.967 333 R HN 0.637 nan 8.270 nan 0.000 0.440 334 A N 0.000 122.905 122.820 0.141 0.000 2.254 334 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 334 A CA 0.000 52.162 52.037 0.208 0.000 0.836 334 A CB 0.000 19.163 19.000 0.271 0.000 0.831 334 A HN 0.000 nan 8.150 nan 0.000 0.486