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 3l85_1_B DATA FIRST_RESID 14 DATA SEQUENCE KQYIISEELI SEGKWVKLEK TTYMDPTGKT RTWESVKRTT RKEQTADGVA DATA SEQUENCE VIPVLQRTLH YECIVLVKQF RPPMGGYCIE FPAGLIDDGE TPEAAALREL DATA SEQUENCE EEETGYKGDI AECSPAVCMD PGLSNCTIHI VTVTINGDDA ENARPKPKPG DATA SEQUENCE DGEFVEVISL PKNDLLQRLD ALVAEEHLTV DARVYSYALA LKHAN 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 14 K HA 0.000 nan 4.320 nan 0.000 0.191 14 K C 0.000 176.736 176.600 0.227 0.000 0.988 14 K CA 0.000 56.369 56.287 0.136 0.000 0.838 14 K CB 0.000 32.554 32.500 0.091 0.000 1.064 15 Q N 0.740 120.641 119.800 0.168 0.000 2.230 15 Q HA 0.383 4.723 4.340 0.000 0.000 0.253 15 Q C -1.125 175.001 176.000 0.209 0.000 0.919 15 Q CA -0.788 55.092 55.803 0.129 0.000 0.908 15 Q CB 1.269 30.050 28.738 0.072 0.000 1.245 15 Q HN 0.210 nan 8.270 nan 0.000 0.437 16 Y N -1.818 118.528 120.300 0.077 0.000 2.609 16 Y HA 0.492 5.042 4.550 0.000 0.000 0.336 16 Y C -1.001 174.951 175.900 0.087 0.000 1.129 16 Y CA -1.633 56.497 58.100 0.050 0.000 1.040 16 Y CB 0.751 39.230 38.460 0.032 0.000 1.310 16 Y HN 0.342 nan 8.280 nan 0.000 0.460 17 I N 3.456 124.136 120.570 0.184 0.000 2.517 17 I HA 0.072 4.242 4.170 0.000 0.000 0.285 17 I C 0.846 177.071 176.117 0.181 0.000 1.106 17 I CA 0.296 61.672 61.300 0.128 0.000 1.402 17 I CB 0.506 38.558 38.000 0.087 0.000 1.399 17 I HN 0.877 nan 8.210 nan 0.000 0.535 18 I N 4.204 124.836 120.570 0.103 0.000 2.385 18 I HA -0.080 4.090 4.170 0.000 0.000 0.244 18 I C 0.920 177.097 176.117 0.100 0.000 1.089 18 I CA 0.801 62.168 61.300 0.111 0.000 1.410 18 I CB 0.239 38.250 38.000 0.019 0.000 1.117 18 I HN 0.766 nan 8.210 nan 0.000 0.429 19 S N -0.405 115.343 115.700 0.081 0.000 2.587 19 S HA 0.450 4.920 4.470 0.000 0.000 0.269 19 S C -1.148 173.494 174.600 0.070 0.000 1.154 19 S CA -0.914 57.327 58.200 0.068 0.000 0.824 19 S CB 2.090 65.322 63.200 0.054 0.000 1.118 19 S HN 0.123 nan 8.310 nan 0.000 0.462 20 E N 0.565 120.801 120.200 0.059 0.000 2.244 20 E HA 0.357 4.707 4.350 0.000 0.000 0.260 20 E C -1.443 175.186 176.600 0.049 0.000 0.884 20 E CA -0.359 56.077 56.400 0.060 0.000 0.777 20 E CB 1.998 31.730 29.700 0.053 0.000 1.197 20 E HN 0.656 nan 8.360 nan 0.000 0.416 21 E N 4.845 125.076 120.200 0.052 0.000 2.133 21 E HA 0.169 4.519 4.350 0.000 0.000 0.274 21 E C -0.580 176.044 176.600 0.039 0.000 0.930 21 E CA -0.729 55.696 56.400 0.041 0.000 0.770 21 E CB 0.992 30.715 29.700 0.038 0.000 1.104 21 E HN 0.338 nan 8.360 nan 0.000 0.403 22 L N 6.605 127.847 121.223 0.032 0.000 2.499 22 L HA 0.038 4.378 4.340 0.000 0.000 0.273 22 L C 0.413 177.299 176.870 0.026 0.000 1.195 22 L CA 0.896 55.753 54.840 0.029 0.000 0.882 22 L CB 0.492 42.565 42.059 0.023 0.000 1.133 22 L HN 0.889 nan 8.230 nan 0.000 0.483 23 I N 2.475 123.062 120.570 0.027 0.000 3.300 23 I HA 0.052 4.223 4.170 0.000 0.000 0.279 23 I C 0.835 176.964 176.117 0.020 0.000 1.172 23 I CA 0.292 61.606 61.300 0.023 0.000 1.431 23 I CB 0.631 38.645 38.000 0.023 0.000 1.240 23 I HN 0.676 nan 8.210 nan 0.000 0.453 24 S N -0.227 115.486 115.700 0.023 0.000 2.636 24 S HA 0.457 4.927 4.470 0.000 0.000 0.268 24 S C -1.753 172.862 174.600 0.026 0.000 1.159 24 S CA -0.542 57.671 58.200 0.022 0.000 0.815 24 S CB 1.985 65.198 63.200 0.022 0.000 1.130 24 S HN 0.234 nan 8.310 nan 0.000 0.471 25 E N 0.083 120.298 120.200 0.025 0.000 2.397 25 E HA 0.521 4.871 4.350 0.000 0.000 0.293 25 E C -0.679 175.938 176.600 0.029 0.000 0.930 25 E CA -0.600 55.816 56.400 0.027 0.000 0.793 25 E CB 1.266 30.976 29.700 0.016 0.000 1.259 25 E HN 0.827 nan 8.360 nan 0.000 0.406 26 G N 2.183 111.011 108.800 0.046 0.000 2.601 26 G HA2 0.171 4.131 3.960 0.000 0.000 0.317 26 G HA3 0.171 4.131 3.960 0.000 0.000 0.317 26 G C 0.444 175.362 174.900 0.031 0.000 1.246 26 G CA -0.339 44.796 45.100 0.059 0.000 1.012 26 G HN 0.613 nan 8.290 nan 0.000 0.494 27 K N -1.105 119.299 120.400 0.007 0.000 2.089 27 K HA -0.151 4.169 4.320 0.000 0.000 0.210 27 K C 1.645 178.064 176.600 -0.302 0.000 1.048 27 K CA 2.069 58.239 56.287 -0.195 0.000 0.926 27 K CB -0.157 32.169 32.500 -0.291 0.000 0.714 27 K HN 0.645 nan 8.250 nan 0.000 0.448 28 W N 0.210 121.517 121.300 0.012 0.000 2.699 28 W HA 0.145 4.805 4.660 0.000 0.000 0.265 28 W C 0.231 176.757 176.519 0.012 0.000 1.210 28 W CA -0.343 57.009 57.345 0.012 0.000 1.414 28 W CB 0.376 29.843 29.460 0.012 0.000 1.043 28 W HN -0.182 nan 8.180 nan 0.000 0.599 29 V N 0.320 120.368 119.914 0.224 0.000 2.735 29 V HA 0.629 4.749 4.120 0.000 0.000 0.310 29 V C -0.545 175.601 176.094 0.087 0.000 1.061 29 V CA -1.609 60.773 62.300 0.137 0.000 0.913 29 V CB 1.374 33.270 31.823 0.121 0.000 1.005 29 V HN 0.099 nan 8.190 nan 0.000 0.428 30 K N 3.654 124.093 120.400 0.065 0.000 2.323 30 K HA 0.782 5.103 4.320 0.000 0.000 0.259 30 K C -1.335 175.294 176.600 0.049 0.000 0.947 30 K CA -0.801 55.515 56.287 0.049 0.000 0.819 30 K CB 2.434 34.956 32.500 0.037 0.000 1.109 30 K HN 0.634 nan 8.250 nan 0.000 0.429 31 L N 3.035 124.284 121.223 0.043 0.000 2.292 31 L HA 0.339 4.679 4.340 0.000 0.000 0.284 31 L C -0.682 176.214 176.870 0.042 0.000 1.065 31 L CA 0.509 55.375 54.840 0.043 0.000 0.806 31 L CB 0.674 42.753 42.059 0.034 0.000 1.175 31 L HN 0.958 nan 8.230 nan 0.000 0.431 32 E N 3.382 123.614 120.200 0.053 0.000 2.429 32 E HA 0.420 4.770 4.350 0.000 0.000 0.276 32 E C -1.638 175.006 176.600 0.073 0.000 0.953 32 E CA -1.138 55.295 56.400 0.056 0.000 0.787 32 E CB 1.589 31.322 29.700 0.055 0.000 1.307 32 E HN 0.458 nan 8.360 nan 0.000 0.458 33 K N 1.277 121.720 120.400 0.072 0.000 2.265 33 K HA 0.320 4.640 4.320 0.000 0.000 0.267 33 K C -1.263 175.406 176.600 0.115 0.000 0.994 33 K CA -0.345 55.998 56.287 0.092 0.000 0.860 33 K CB 1.651 34.190 32.500 0.064 0.000 1.099 33 K HN 0.555 nan 8.250 nan 0.000 0.448 34 T N 2.915 117.573 114.554 0.173 0.000 2.767 34 T HA 0.232 4.582 4.350 0.000 0.000 0.284 34 T C -0.567 174.275 174.700 0.236 0.000 0.973 34 T CA -0.395 61.812 62.100 0.179 0.000 0.996 34 T CB 1.475 70.442 68.868 0.165 0.000 0.927 34 T HN 0.491 nan 8.240 nan 0.000 0.456 35 T N 4.115 118.771 114.554 0.169 0.000 2.829 35 T HA 0.618 4.968 4.350 0.000 0.000 0.282 35 T C -0.904 173.890 174.700 0.156 0.000 0.990 35 T CA -0.514 61.665 62.100 0.132 0.000 1.028 35 T CB 0.265 69.158 68.868 0.042 0.000 0.951 35 T HN 0.629 nan 8.240 nan 0.000 0.460 36 Y N 0.818 121.080 120.300 -0.063 0.000 2.597 36 Y HA 0.808 5.358 4.550 0.000 0.000 0.340 36 Y C -0.947 174.806 175.900 -0.246 0.000 1.097 36 Y CA -1.874 56.125 58.100 -0.168 0.000 1.037 36 Y CB 1.401 39.775 38.460 -0.144 0.000 1.305 36 Y HN 0.459 nan 8.280 nan 0.000 0.463 37 M N 4.190 123.528 119.600 -0.437 0.000 2.113 37 M HA 0.297 4.777 4.480 0.000 0.000 0.352 37 M C -1.030 175.131 176.300 -0.232 0.000 1.170 37 M CA -0.610 54.395 55.300 -0.492 0.000 1.053 37 M CB 0.326 32.411 32.600 -0.857 0.000 1.601 37 M HN 0.846 nan 8.290 nan 0.000 0.459 38 D N 5.500 125.800 120.400 -0.166 0.000 2.433 38 D HA 0.427 5.067 4.640 0.000 0.000 0.255 38 D C -2.223 174.078 176.300 0.001 0.000 1.226 38 D CA -1.638 52.356 54.000 -0.010 0.000 1.015 38 D CB -0.195 40.601 40.800 -0.007 0.000 1.091 38 D HN 0.335 nan 8.370 nan 0.000 0.527 39 P HA -0.155 nan 4.420 nan 0.000 0.214 39 P C 1.483 178.799 177.300 0.027 0.000 1.163 39 P CA 2.729 65.852 63.100 0.038 0.000 0.883 39 P CB -0.391 31.331 31.700 0.037 0.000 0.788 40 T N -4.021 110.542 114.554 0.015 0.000 2.737 40 T HA -0.072 4.278 4.350 0.000 0.000 0.269 40 T C 1.592 176.296 174.700 0.006 0.000 1.040 40 T CA 1.798 63.903 62.100 0.009 0.000 1.142 40 T CB -1.226 67.643 68.868 0.002 0.000 0.861 40 T HN 0.310 nan 8.240 nan 0.000 0.456 41 G N 0.502 109.298 108.800 -0.007 0.000 2.198 41 G HA2 -0.116 3.844 3.960 0.000 0.000 0.156 41 G HA3 -0.116 3.844 3.960 0.000 0.000 0.156 41 G C -0.145 174.731 174.900 -0.039 0.000 1.012 41 G CA 0.030 45.125 45.100 -0.008 0.000 0.692 41 G HN 0.831 nan 8.290 nan 0.000 0.492 42 K N 0.723 121.085 120.400 -0.063 0.000 2.118 42 K HA 0.620 4.940 4.320 0.000 0.000 0.264 42 K C -0.438 176.063 176.600 -0.165 0.000 1.000 42 K CA -0.196 56.037 56.287 -0.090 0.000 0.929 42 K CB 0.790 33.245 32.500 -0.075 0.000 1.021 42 K HN -0.017 nan 8.250 nan 0.000 0.463 43 T N 3.366 117.820 114.554 -0.166 0.000 2.795 43 T HA 0.397 4.748 4.350 0.000 0.000 0.282 43 T C -0.719 173.814 174.700 -0.279 0.000 0.980 43 T CA -0.520 61.438 62.100 -0.236 0.000 1.012 43 T CB 0.615 69.394 68.868 -0.148 0.000 0.936 43 T HN 0.534 nan 8.240 nan 0.000 0.457 44 R N 1.104 121.307 120.500 -0.495 0.000 2.837 44 R HA 0.680 5.020 4.340 0.000 0.000 0.271 44 R C 0.000 176.140 176.300 -0.267 0.000 0.993 44 R CA -1.007 54.839 56.100 -0.424 0.000 0.931 44 R CB 1.739 31.716 30.300 -0.539 0.000 1.206 44 R HN 0.702 nan 8.270 nan 0.000 0.474 45 T N -2.408 112.165 114.554 0.032 0.000 2.923 45 T HA 0.585 4.935 4.350 0.000 0.000 0.281 45 T C -0.842 174.131 174.700 0.454 0.000 0.995 45 T CA -0.662 61.560 62.100 0.204 0.000 0.985 45 T CB 1.949 70.878 68.868 0.101 0.000 1.114 45 T HN 0.623 nan 8.240 nan 0.000 0.548 46 W N 0.951 122.344 121.300 0.155 0.000 4.199 46 W HA 0.259 4.919 4.660 0.000 0.000 0.288 46 W C -1.704 174.847 176.519 0.055 0.000 1.244 46 W CA -0.465 56.947 57.345 0.111 0.000 1.309 46 W CB 1.075 30.594 29.460 0.099 0.000 1.199 46 W HN 0.947 nan 8.180 nan 0.000 0.485 47 E N 3.246 123.416 120.200 -0.049 0.000 2.257 47 E HA 0.361 4.711 4.350 0.000 0.000 0.278 47 E C -0.129 176.575 176.600 0.172 0.000 1.049 47 E CA 0.404 56.823 56.400 0.032 0.000 0.876 47 E CB 1.319 30.973 29.700 -0.076 0.000 1.035 47 E HN 0.172 nan 8.360 nan 0.000 0.419 48 S N 1.524 117.349 115.700 0.208 0.000 2.638 48 S HA 0.545 5.015 4.470 0.000 0.000 0.302 48 S C -0.553 174.116 174.600 0.115 0.000 1.096 48 S CA -0.833 57.492 58.200 0.208 0.000 0.953 48 S CB 1.942 65.259 63.200 0.195 0.000 1.107 48 S HN 0.215 nan 8.310 nan 0.000 0.503 49 V N 1.759 121.731 119.914 0.097 0.000 2.628 49 V HA 0.589 4.709 4.120 0.000 0.000 0.306 49 V C -0.492 175.639 176.094 0.061 0.000 1.045 49 V CA -0.636 61.707 62.300 0.070 0.000 0.905 49 V CB 1.802 33.661 31.823 0.061 0.000 0.997 49 V HN 0.770 nan 8.190 nan 0.000 0.436 50 K N 2.863 123.297 120.400 0.058 0.000 2.469 50 K HA 0.593 4.913 4.320 0.000 0.000 0.254 50 K C -0.998 175.640 176.600 0.063 0.000 0.939 50 K CA -0.973 55.345 56.287 0.052 0.000 0.812 50 K CB 2.912 35.438 32.500 0.044 0.000 1.301 50 K HN 0.515 nan 8.250 nan 0.000 0.433 51 R N 1.249 121.789 120.500 0.066 0.000 2.234 51 R HA 0.058 4.398 4.340 0.000 0.000 0.324 51 R C 1.192 177.535 176.300 0.071 0.000 1.054 51 R CA -0.021 56.134 56.100 0.091 0.000 0.912 51 R CB 0.715 31.077 30.300 0.103 0.000 1.030 51 R HN 0.820 nan 8.270 nan 0.000 0.455 52 T N -2.009 112.584 114.554 0.066 0.000 2.833 52 T HA -0.161 4.189 4.350 0.000 0.000 0.269 52 T C 1.670 176.374 174.700 0.007 0.000 1.054 52 T CA 1.628 63.740 62.100 0.020 0.000 1.135 52 T CB -0.256 68.603 68.868 -0.016 0.000 0.869 52 T HN 0.650 nan 8.240 nan 0.000 0.466 53 T N -0.614 113.960 114.554 0.033 0.000 3.496 53 T HA 0.160 4.510 4.350 0.000 0.000 0.253 53 T C 0.548 175.274 174.700 0.043 0.000 1.134 53 T CA -0.472 61.644 62.100 0.027 0.000 0.993 53 T CB -0.574 68.350 68.868 0.093 0.000 1.018 53 T HN 0.445 nan 8.240 nan 0.000 0.571 54 R N 1.109 121.631 120.500 0.036 0.000 2.254 54 R HA 0.461 4.801 4.340 0.000 0.000 0.318 54 R C -0.393 175.920 176.300 0.022 0.000 1.031 54 R CA -0.593 55.528 56.100 0.035 0.000 0.905 54 R CB 0.538 30.858 30.300 0.034 0.000 1.050 54 R HN 0.208 nan 8.270 nan 0.000 0.456 55 K N 2.317 122.731 120.400 0.024 0.000 2.502 55 K HA 0.268 4.588 4.320 0.000 0.000 0.252 55 K C -0.640 175.971 176.600 0.019 0.000 1.043 55 K CA -0.740 55.558 56.287 0.018 0.000 0.999 55 K CB 0.552 33.062 32.500 0.017 0.000 1.343 55 K HN 0.321 nan 8.250 nan 0.000 0.513 56 E N 1.972 122.182 120.200 0.016 0.000 1.979 56 E HA 0.042 4.392 4.350 0.000 0.000 0.285 56 E C -0.729 175.884 176.600 0.022 0.000 1.188 56 E CA -0.133 56.277 56.400 0.017 0.000 1.214 56 E CB -0.275 29.433 29.700 0.013 0.000 1.210 56 E HN 0.362 nan 8.360 nan 0.000 0.477 57 Q N -0.896 118.921 119.800 0.028 0.000 2.990 57 Q HA 0.434 4.774 4.340 0.000 0.000 0.255 57 Q C 0.777 176.808 176.000 0.052 0.000 1.040 57 Q CA -0.788 55.038 55.803 0.039 0.000 0.897 57 Q CB 0.405 29.170 28.738 0.045 0.000 1.429 57 Q HN 0.077 nan 8.270 nan 0.000 0.497 58 T N -1.544 113.060 114.554 0.084 0.000 3.014 58 T HA 0.367 4.717 4.350 0.000 0.000 0.263 58 T C 0.003 174.782 174.700 0.131 0.000 1.078 58 T CA 0.796 62.979 62.100 0.139 0.000 1.135 58 T CB -0.112 68.882 68.868 0.210 0.000 0.895 58 T HN 0.628 nan 8.240 nan 0.000 0.480 59 A N -0.272 122.612 122.820 0.106 0.000 2.566 59 A HA 0.541 4.861 4.320 0.000 0.000 0.290 59 A C -0.199 177.412 177.584 0.044 0.000 1.071 59 A CA -0.314 51.731 52.037 0.014 0.000 0.658 59 A CB 0.111 19.026 19.000 -0.142 0.000 1.285 59 A HN 0.099 nan 8.150 nan 0.000 0.427 60 D N -0.246 120.165 120.400 0.018 0.000 2.077 60 D HA 0.317 4.957 4.640 0.000 0.000 0.196 60 D C 1.204 177.535 176.300 0.053 0.000 0.986 60 D CA 2.706 56.728 54.000 0.037 0.000 0.829 60 D CB 0.080 40.898 40.800 0.029 0.000 0.983 60 D HN 0.882 nan 8.370 nan 0.000 0.453 61 G N -1.565 107.264 108.800 0.049 0.000 2.947 61 G HA2 0.579 4.539 3.960 0.000 0.000 0.293 61 G HA3 0.579 4.539 3.960 0.000 0.000 0.293 61 G C -1.496 173.448 174.900 0.075 0.000 1.243 61 G CA -0.164 44.971 45.100 0.059 0.000 0.802 61 G HN 0.252 nan 8.290 nan 0.000 0.560 62 V N -3.338 116.614 119.914 0.063 0.000 2.971 62 V HA 0.917 5.037 4.120 0.000 0.000 0.309 62 V C -0.311 175.809 176.094 0.043 0.000 1.130 62 V CA -0.733 61.606 62.300 0.066 0.000 0.964 62 V CB 1.273 33.132 31.823 0.061 0.000 1.029 62 V HN 1.818 nan 8.190 nan 0.000 0.427 63 A N 2.938 125.773 122.820 0.025 0.000 2.318 63 A HA 0.889 5.209 4.320 0.000 0.000 0.324 63 A C -0.601 176.936 177.584 -0.078 0.000 1.170 63 A CA -0.716 51.329 52.037 0.013 0.000 0.810 63 A CB 1.593 20.616 19.000 0.038 0.000 1.198 63 A HN 1.449 nan 8.150 nan 0.000 0.484 64 V N 3.660 123.534 119.914 -0.066 0.000 2.398 64 V HA 0.336 4.457 4.120 0.000 0.000 0.286 64 V C -0.119 175.809 176.094 -0.278 0.000 1.026 64 V CA -0.196 62.025 62.300 -0.132 0.000 0.868 64 V CB 1.279 33.079 31.823 -0.039 0.000 0.982 64 V HN 0.729 nan 8.190 nan 0.000 0.443 65 I N 7.048 127.350 120.570 -0.446 0.000 2.276 65 I HA 0.293 4.463 4.170 0.000 0.000 0.290 65 I C -2.433 173.537 176.117 -0.245 0.000 1.109 65 I CA -1.681 59.279 61.300 -0.568 0.000 1.229 65 I CB 1.336 38.835 38.000 -0.835 0.000 1.452 65 I HN 0.418 nan 8.210 nan 0.000 0.497 66 P HA 0.152 nan 4.420 nan 0.000 0.284 66 P C -0.352 176.894 177.300 -0.090 0.000 1.343 66 P CA -0.219 62.830 63.100 -0.085 0.000 0.826 66 P CB 0.922 32.595 31.700 -0.045 0.000 0.956 67 V N 5.675 125.536 119.914 -0.088 0.000 2.320 67 V HA 0.105 4.225 4.120 0.000 0.000 0.265 67 V C 0.524 176.562 176.094 -0.094 0.000 1.048 67 V CA -0.667 61.597 62.300 -0.060 0.000 0.865 67 V CB 0.623 32.433 31.823 -0.021 0.000 1.043 67 V HN 0.395 nan 8.190 nan 0.000 0.474 68 L N 6.008 127.152 121.223 -0.132 0.000 2.369 68 L HA 0.295 4.635 4.340 0.000 0.000 0.279 68 L C 0.279 177.097 176.870 -0.086 0.000 1.108 68 L CA 0.722 55.455 54.840 -0.179 0.000 0.852 68 L CB 0.474 42.377 42.059 -0.261 0.000 1.169 68 L HN 0.660 nan 8.230 nan 0.000 0.452 69 Q N 5.449 125.205 119.800 -0.072 0.000 2.394 69 Q HA 0.454 4.795 4.340 0.000 0.000 0.259 69 Q C -0.738 175.242 176.000 -0.033 0.000 1.021 69 Q CA -0.524 55.261 55.803 -0.029 0.000 0.805 69 Q CB 1.396 30.123 28.738 -0.018 0.000 1.226 69 Q HN 0.512 nan 8.270 nan 0.000 0.476 70 R N 0.860 121.345 120.500 -0.026 0.000 2.393 70 R HA 0.283 4.623 4.340 0.000 0.000 0.310 70 R C -0.148 176.185 176.300 0.054 0.000 0.968 70 R CA -0.334 55.734 56.100 -0.052 0.000 0.867 70 R CB 1.543 31.681 30.300 -0.271 0.000 1.124 70 R HN 0.340 nan 8.270 nan 0.000 0.450 71 T N 3.413 118.000 114.554 0.055 0.000 2.934 71 T HA 0.043 4.393 4.350 0.000 0.000 0.306 71 T C 0.924 175.724 174.700 0.166 0.000 1.042 71 T CA 0.423 62.570 62.100 0.078 0.000 1.145 71 T CB 0.019 68.916 68.868 0.048 0.000 0.982 71 T HN 0.628 nan 8.240 nan 0.000 0.544 72 L N 3.313 124.574 121.223 0.064 0.000 4.179 72 L HA -0.209 4.132 4.340 0.000 0.000 0.418 72 L C 0.329 177.125 176.870 -0.123 0.000 1.168 72 L CA 0.592 55.417 54.840 -0.024 0.000 0.972 72 L CB -2.088 39.952 42.059 -0.031 0.000 2.005 72 L HN 0.798 nan 8.230 nan 0.000 0.935 73 H N -2.015 117.009 119.070 -0.077 0.000 2.865 73 H HA 0.372 4.928 4.556 0.000 0.000 0.372 73 H C -0.509 174.776 175.328 -0.073 0.000 1.173 73 H CA -0.738 55.276 56.048 -0.056 0.000 1.147 73 H CB 1.401 31.167 29.762 0.007 0.000 1.805 73 H HN -0.109 nan 8.280 nan 0.000 0.553 74 Y N 1.335 121.697 120.300 0.103 0.000 2.610 74 Y HA -0.063 4.487 4.550 -0.000 0.000 0.332 74 Y C 1.208 177.150 175.900 0.070 0.000 1.201 74 Y CA 0.314 58.452 58.100 0.063 0.000 1.465 74 Y CB 0.460 38.946 38.460 0.042 0.000 1.283 74 Y HN 0.463 nan 8.280 nan 0.000 0.563 75 E N 1.834 122.164 120.200 0.217 0.000 2.437 75 E HA 0.047 4.397 4.350 0.000 0.000 0.263 75 E C -0.916 175.752 176.600 0.114 0.000 1.030 75 E CA 0.011 56.487 56.400 0.126 0.000 0.934 75 E CB 0.471 30.229 29.700 0.098 0.000 0.943 75 E HN 0.483 nan 8.360 nan 0.000 0.444 76 C N 2.943 122.277 119.300 0.056 0.000 2.561 76 C HA 0.481 4.941 4.460 0.000 0.000 0.319 76 C C -0.496 174.504 174.990 0.016 0.000 1.198 76 C CA -0.833 58.207 59.018 0.036 0.000 1.665 76 C CB 0.677 28.426 27.740 0.014 0.000 2.258 76 C HN 0.543 nan 8.230 nan 0.000 0.493 77 I N 3.103 123.694 120.570 0.035 0.000 2.336 77 I HA 0.328 4.498 4.170 0.000 0.000 0.292 77 I C -0.024 176.110 176.117 0.029 0.000 0.991 77 I CA -0.336 60.990 61.300 0.044 0.000 1.227 77 I CB 1.280 39.342 38.000 0.103 0.000 1.366 77 I HN 0.291 nan 8.210 nan 0.000 0.466 78 V N 7.721 127.646 119.914 0.017 0.000 2.385 78 V HA 0.405 4.526 4.120 0.000 0.000 0.269 78 V C 0.358 176.503 176.094 0.085 0.000 1.043 78 V CA -0.366 61.956 62.300 0.037 0.000 0.906 78 V CB 1.214 33.039 31.823 0.002 0.000 0.995 78 V HN 0.461 nan 8.190 nan 0.000 0.467 79 L N 5.386 126.645 121.223 0.060 0.000 2.301 79 L HA 0.826 5.166 4.340 0.000 0.000 0.264 79 L C -0.430 176.465 176.870 0.041 0.000 1.016 79 L CA -1.122 53.735 54.840 0.029 0.000 0.821 79 L CB 2.292 44.321 42.059 -0.050 0.000 1.346 79 L HN 0.524 nan 8.230 nan 0.000 0.429 80 V N -1.137 118.794 119.914 0.029 0.000 2.680 80 V HA 0.611 4.731 4.120 0.000 0.000 0.309 80 V C -0.745 175.372 176.094 0.037 0.000 1.052 80 V CA -0.804 61.523 62.300 0.045 0.000 0.908 80 V CB 1.677 33.535 31.823 0.058 0.000 1.001 80 V HN 0.765 nan 8.190 nan 0.000 0.431 81 K N 3.717 124.156 120.400 0.064 0.000 2.292 81 K HA 0.699 5.019 4.320 0.000 0.000 0.257 81 K C -0.972 175.737 176.600 0.183 0.000 0.940 81 K CA -0.413 55.932 56.287 0.097 0.000 0.811 81 K CB 1.827 34.367 32.500 0.066 0.000 1.120 81 K HN 1.111 nan 8.250 nan 0.000 0.428 82 Q N 2.982 122.926 119.800 0.240 0.000 2.522 82 Q HA 0.265 4.605 4.340 0.000 0.000 0.285 82 Q C -1.425 174.656 176.000 0.137 0.000 0.982 82 Q CA -0.982 54.991 55.803 0.283 0.000 0.805 82 Q CB 0.865 29.697 28.738 0.157 0.000 1.457 82 Q HN 0.466 nan 8.270 nan 0.000 0.394 83 F N 1.971 121.744 119.950 -0.295 0.000 2.495 83 F HA 0.354 4.882 4.527 0.000 0.000 0.365 83 F C -0.415 175.203 175.800 -0.303 0.000 1.090 83 F CA -0.088 57.468 58.000 -0.740 0.000 1.235 83 F CB 0.690 39.179 39.000 -0.852 0.000 1.119 83 F HN 0.393 nan 8.300 nan 0.000 0.562 84 R N 7.980 127.924 120.500 -0.927 0.000 2.310 84 R HA 0.234 4.574 4.340 0.000 0.000 0.316 84 R C -2.022 173.781 176.300 -0.828 0.000 1.004 84 R CA -2.117 53.611 56.100 -0.620 0.000 0.900 84 R CB 0.922 31.003 30.300 -0.365 0.000 1.152 84 R HN 0.407 nan 8.270 nan 0.000 0.513 85 P HA -0.149 nan 4.420 nan 0.000 0.217 85 P C -1.274 175.892 177.300 -0.223 0.000 1.158 85 P CA 1.485 64.418 63.100 -0.279 0.000 0.887 85 P CB -0.335 31.342 31.700 -0.038 0.000 0.792 86 P HA -0.080 nan 4.420 nan 0.000 0.218 86 P C 1.429 178.646 177.300 -0.139 0.000 1.148 86 P CA 1.444 64.469 63.100 -0.126 0.000 0.822 86 P CB -0.503 31.134 31.700 -0.106 0.000 0.784 87 M N -2.547 116.925 119.600 -0.213 0.000 2.541 87 M HA 0.225 4.706 4.480 0.000 0.000 0.252 87 M C 1.337 177.530 176.300 -0.179 0.000 1.125 87 M CA 0.979 56.173 55.300 -0.177 0.000 1.091 87 M CB -1.407 31.078 32.600 -0.191 0.000 1.420 87 M HN 0.101 nan 8.290 nan 0.000 0.486 88 G N 1.232 109.864 108.800 -0.280 0.000 2.233 88 G HA2 -0.179 3.781 3.960 0.000 0.000 0.270 88 G HA3 -0.179 3.781 3.960 0.000 0.000 0.270 88 G C 0.442 175.275 174.900 -0.110 0.000 1.011 88 G CA 0.445 45.452 45.100 -0.155 0.000 0.762 88 G HN 0.762 nan 8.290 nan 0.000 0.511 89 G N -2.202 106.343 108.800 -0.426 0.000 2.554 89 G HA2 0.588 4.548 3.960 0.000 0.000 0.306 89 G HA3 0.588 4.548 3.960 0.000 0.000 0.306 89 G C -1.170 173.512 174.900 -0.363 0.000 1.320 89 G CA -0.891 44.127 45.100 -0.137 0.000 0.800 89 G HN 0.348 nan 8.290 nan 0.000 0.481 90 Y N -0.713 119.550 120.300 -0.062 0.000 2.310 90 Y HA 0.566 5.116 4.550 0.000 0.000 0.326 90 Y C 0.745 176.563 175.900 -0.136 0.000 1.151 90 Y CA -0.235 57.828 58.100 -0.061 0.000 1.195 90 Y CB 1.553 40.022 38.460 0.015 0.000 1.210 90 Y HN 0.517 nan 8.280 nan 0.000 0.483 91 C N 3.983 123.301 119.300 0.030 0.000 2.707 91 C HA 0.560 5.020 4.460 0.000 0.000 0.313 91 C C -0.643 174.344 174.990 -0.004 0.000 1.209 91 C CA -1.071 57.931 59.018 -0.027 0.000 1.635 91 C CB 1.300 28.997 27.740 -0.071 0.000 2.206 91 C HN 0.515 nan 8.230 nan 0.000 0.485 92 I N 2.813 123.360 120.570 -0.038 0.000 2.312 92 I HA 0.445 4.615 4.170 0.000 0.000 0.290 92 I C 0.116 176.165 176.117 -0.114 0.000 1.008 92 I CA 0.214 61.479 61.300 -0.058 0.000 1.226 92 I CB 0.580 38.540 38.000 -0.066 0.000 1.371 92 I HN 0.821 nan 8.210 nan 0.000 0.468 93 E N 4.934 125.065 120.200 -0.115 0.000 2.416 93 E HA 0.497 4.847 4.350 0.000 0.000 0.273 93 E C -1.154 175.350 176.600 -0.160 0.000 0.935 93 E CA -0.796 55.507 56.400 -0.161 0.000 0.784 93 E CB 1.909 31.578 29.700 -0.052 0.000 1.301 93 E HN 0.174 nan 8.360 nan 0.000 0.454 94 F N 1.380 121.319 119.950 -0.018 0.000 2.506 94 F HA 0.160 4.687 4.527 -0.000 0.000 0.351 94 F C -1.730 174.061 175.800 -0.015 0.000 1.136 94 F CA -1.596 56.384 58.000 -0.034 0.000 1.298 94 F CB 0.123 39.087 39.000 -0.059 0.000 1.145 94 F HN 0.116 nan 8.300 nan 0.000 0.593 95 P HA 0.162 nan 4.420 nan 0.000 0.264 95 P C -1.061 176.298 177.300 0.098 0.000 1.183 95 P CA 0.258 63.425 63.100 0.113 0.000 0.763 95 P CB 0.651 32.408 31.700 0.096 0.000 0.807 96 A N 2.141 125.002 122.820 0.067 0.000 2.606 96 A HA 0.885 5.205 4.320 0.000 0.000 0.293 96 A C -0.591 177.013 177.584 0.034 0.000 1.082 96 A CA -0.060 52.009 52.037 0.054 0.000 0.685 96 A CB 1.790 20.827 19.000 0.063 0.000 1.284 96 A HN 0.661 nan 8.150 nan 0.000 0.408 97 G N -0.674 108.144 108.800 0.032 0.000 2.506 97 G HA2 0.550 4.510 3.960 0.000 0.000 0.292 97 G HA3 0.550 4.510 3.960 0.000 0.000 0.292 97 G C -1.490 173.430 174.900 0.034 0.000 1.425 97 G CA -0.802 44.313 45.100 0.025 0.000 0.788 97 G HN 0.821 nan 8.290 nan 0.000 0.490 98 L N 0.507 121.752 121.223 0.037 0.000 2.395 98 L HA 0.459 4.800 4.340 0.000 0.000 0.269 98 L C 0.360 177.259 176.870 0.049 0.000 1.133 98 L CA -0.618 54.252 54.840 0.050 0.000 0.812 98 L CB 1.114 43.213 42.059 0.066 0.000 1.125 98 L HN 0.316 nan 8.230 nan 0.000 0.452 99 I N 1.776 122.379 120.570 0.054 0.000 2.441 99 I HA 0.092 4.262 4.170 0.000 0.000 0.287 99 I C -0.045 176.097 176.117 0.042 0.000 1.049 99 I CA -0.376 60.953 61.300 0.048 0.000 1.381 99 I CB 0.870 38.905 38.000 0.060 0.000 1.409 99 I HN 0.521 nan 8.210 nan 0.000 0.523 100 D N 4.829 125.248 120.400 0.032 0.000 2.348 100 D HA 0.148 4.788 4.640 0.000 0.000 0.249 100 D C -0.288 176.026 176.300 0.023 0.000 1.110 100 D CA -0.275 53.742 54.000 0.029 0.000 0.967 100 D CB 0.732 41.546 40.800 0.023 0.000 1.139 100 D HN 0.353 nan 8.370 nan 0.000 0.466 101 D N -0.256 120.157 120.400 0.021 0.000 2.455 101 D HA 0.242 4.882 4.640 0.000 0.000 0.241 101 D C 1.358 177.664 176.300 0.011 0.000 1.138 101 D CA 0.640 54.650 54.000 0.016 0.000 0.877 101 D CB 0.971 41.779 40.800 0.013 0.000 1.187 101 D HN 0.616 nan 8.370 nan 0.000 0.451 102 G N 2.388 111.194 108.800 0.009 0.000 2.196 102 G HA2 -0.329 3.631 3.960 0.000 0.000 0.268 102 G HA3 -0.329 3.631 3.960 0.000 0.000 0.268 102 G C 0.392 175.292 174.900 0.001 0.000 0.975 102 G CA 0.704 45.807 45.100 0.004 0.000 0.648 102 G HN 0.615 nan 8.290 nan 0.000 0.538 103 E N 0.638 120.840 120.200 0.003 0.000 2.266 103 E HA 0.518 4.868 4.350 0.000 0.000 0.277 103 E C 0.061 176.654 176.600 -0.012 0.000 1.018 103 E CA -0.274 56.125 56.400 -0.002 0.000 0.840 103 E CB 0.610 30.313 29.700 0.004 0.000 1.082 103 E HN 0.135 nan 8.360 nan 0.000 0.395 104 T N 5.435 119.974 114.554 -0.025 0.000 2.882 104 T HA 0.136 4.487 4.350 0.000 0.000 0.287 104 T C -1.876 172.783 174.700 -0.068 0.000 0.992 104 T CA -1.503 60.566 62.100 -0.051 0.000 1.076 104 T CB 1.301 70.138 68.868 -0.052 0.000 0.961 104 T HN 0.402 nan 8.240 nan 0.000 0.490 105 P HA -0.155 nan 4.420 nan 0.000 0.216 105 P C 1.253 178.494 177.300 -0.098 0.000 1.157 105 P CA 1.203 64.210 63.100 -0.155 0.000 0.880 105 P CB 0.234 31.662 31.700 -0.453 0.000 0.791 106 E N -0.564 119.574 120.200 -0.104 0.000 2.058 106 E HA -0.168 4.182 4.350 0.000 0.000 0.194 106 E C 2.172 178.748 176.600 -0.041 0.000 0.997 106 E CA 1.683 58.043 56.400 -0.067 0.000 0.801 106 E CB -1.111 28.552 29.700 -0.062 0.000 0.746 106 E HN 0.146 nan 8.360 nan 0.000 0.450 107 A N 0.861 123.659 122.820 -0.037 0.000 1.933 107 A HA -0.120 4.200 4.320 0.000 0.000 0.218 107 A C 2.347 179.923 177.584 -0.013 0.000 1.175 107 A CA 1.877 53.902 52.037 -0.021 0.000 0.628 107 A CB -0.810 18.178 19.000 -0.019 0.000 0.814 107 A HN 0.294 nan 8.150 nan 0.000 0.444 108 A N -0.278 122.535 122.820 -0.013 0.000 1.930 108 A HA 0.229 4.549 4.320 0.000 0.000 0.217 108 A C 2.473 180.059 177.584 0.003 0.000 1.175 108 A CA 1.846 53.883 52.037 0.001 0.000 0.627 108 A CB -0.902 18.103 19.000 0.009 0.000 0.815 108 A HN 0.979 nan 8.150 nan 0.000 0.443 109 A N 0.061 122.877 122.820 -0.006 0.000 1.858 109 A HA -0.063 4.257 4.320 0.000 0.000 0.216 109 A C 2.167 179.751 177.584 -0.000 0.000 1.190 109 A CA 1.528 53.561 52.037 -0.006 0.000 0.617 109 A CB -0.688 18.298 19.000 -0.023 0.000 0.827 109 A HN 0.464 nan 8.150 nan 0.000 0.443 110 L N -1.043 120.178 121.223 -0.003 0.000 2.046 110 L HA -0.206 4.134 4.340 0.000 0.000 0.208 110 L C 2.827 179.704 176.870 0.012 0.000 1.077 110 L CA 1.871 56.715 54.840 0.005 0.000 0.747 110 L CB -0.549 41.511 42.059 0.000 0.000 0.896 110 L HN 0.499 nan 8.230 nan 0.000 0.432 111 R N 0.480 120.984 120.500 0.008 0.000 2.080 111 R HA -0.250 4.090 4.340 0.000 0.000 0.236 111 R C 2.270 178.577 176.300 0.013 0.000 1.137 111 R CA 2.064 58.170 56.100 0.009 0.000 0.943 111 R CB -0.144 30.160 30.300 0.007 0.000 0.846 111 R HN 0.187 nan 8.270 nan 0.000 0.431 112 E N 0.527 120.736 120.200 0.015 0.000 2.077 112 E HA -0.191 4.159 4.350 0.000 0.000 0.193 112 E C 1.873 178.490 176.600 0.029 0.000 0.989 112 E CA 1.140 57.551 56.400 0.020 0.000 0.800 112 E CB -0.342 29.371 29.700 0.023 0.000 0.746 112 E HN 0.307 nan 8.360 nan 0.000 0.452 113 L N 1.197 122.442 121.223 0.035 0.000 2.012 113 L HA -0.165 4.175 4.340 0.000 0.000 0.210 113 L C 2.225 179.134 176.870 0.064 0.000 1.073 113 L CA 2.348 57.222 54.840 0.058 0.000 0.748 113 L CB -0.702 41.393 42.059 0.060 0.000 0.891 113 L HN 0.289 nan 8.230 nan 0.000 0.431 114 E N -0.813 119.414 120.200 0.044 0.000 2.106 114 E HA -0.229 4.121 4.350 0.000 0.000 0.192 114 E C 1.969 178.571 176.600 0.003 0.000 0.984 114 E CA 1.235 57.651 56.400 0.027 0.000 0.806 114 E CB -0.043 29.668 29.700 0.017 0.000 0.750 114 E HN 0.654 nan 8.360 nan 0.000 0.458 115 E N 0.287 120.490 120.200 0.005 0.000 2.051 115 E HA -0.200 4.150 4.350 0.000 0.000 0.192 115 E C 2.042 178.637 176.600 -0.009 0.000 0.991 115 E CA 1.340 57.736 56.400 -0.007 0.000 0.799 115 E CB 0.001 29.698 29.700 -0.005 0.000 0.748 115 E HN 0.358 nan 8.360 nan 0.000 0.449 116 E N -0.551 119.655 120.200 0.009 0.000 2.170 116 E HA -0.076 4.274 4.350 0.000 0.000 0.191 116 E C 1.998 178.608 176.600 0.018 0.000 0.981 116 E CA 1.525 57.934 56.400 0.016 0.000 0.830 116 E CB 0.254 29.975 29.700 0.035 0.000 0.775 116 E HN 0.302 nan 8.360 nan 0.000 0.470 117 T N -4.515 110.054 114.554 0.024 0.000 2.964 117 T HA 0.325 4.675 4.350 0.000 0.000 0.249 117 T C 1.579 176.185 174.700 -0.156 0.000 1.000 117 T CA 0.569 62.671 62.100 0.003 0.000 0.992 117 T CB 1.058 70.038 68.868 0.186 0.000 1.087 117 T HN 0.234 nan 8.240 nan 0.000 0.489 118 G N 0.549 109.285 108.800 -0.107 0.000 2.213 118 G HA2 -0.210 3.750 3.960 0.000 0.000 0.236 118 G HA3 -0.210 3.750 3.960 0.000 0.000 0.236 118 G C -0.148 174.658 174.900 -0.157 0.000 0.991 118 G CA -0.079 44.925 45.100 -0.160 0.000 0.629 118 G HN 0.590 nan 8.290 nan 0.000 0.517 119 Y N 1.451 121.750 120.300 -0.002 0.000 2.397 119 Y HA 0.502 5.052 4.550 0.000 0.000 0.335 119 Y C 1.139 177.036 175.900 -0.005 0.000 1.213 119 Y CA 0.130 58.228 58.100 -0.004 0.000 1.391 119 Y CB 0.737 39.196 38.460 -0.002 0.000 1.293 119 Y HN 0.062 nan 8.280 nan 0.000 0.557 120 K N 2.485 122.992 120.400 0.179 0.000 2.425 120 K HA 0.584 4.904 4.320 0.000 0.000 0.259 120 K C 0.022 176.665 176.600 0.071 0.000 0.978 120 K CA -0.514 55.827 56.287 0.090 0.000 0.883 120 K CB 1.508 34.041 32.500 0.055 0.000 1.110 120 K HN 0.835 nan 8.250 nan 0.000 0.436 121 G N 1.648 110.474 108.800 0.044 0.000 2.932 121 G HA2 0.421 4.381 3.960 0.000 0.000 0.283 121 G HA3 0.421 4.381 3.960 0.000 0.000 0.283 121 G C -1.140 173.761 174.900 0.002 0.000 1.336 121 G CA -0.530 44.578 45.100 0.014 0.000 1.056 121 G HN 0.460 nan 8.290 nan 0.000 0.522 122 D N 0.253 120.647 120.400 -0.009 0.000 2.362 122 D HA 0.280 4.920 4.640 0.000 0.000 0.247 122 D C 0.195 176.484 176.300 -0.020 0.000 1.050 122 D CA -0.405 53.588 54.000 -0.012 0.000 0.839 122 D CB 2.296 43.090 40.800 -0.010 0.000 1.283 122 D HN 0.026 nan 8.370 nan 0.000 0.477 123 I N 1.571 122.129 120.570 -0.021 0.000 2.752 123 I HA -0.034 4.136 4.170 0.000 0.000 0.289 123 I C 1.314 177.416 176.117 -0.025 0.000 1.197 123 I CA 0.352 61.636 61.300 -0.027 0.000 1.432 123 I CB 0.306 38.288 38.000 -0.029 0.000 1.359 123 I HN 0.533 nan 8.210 nan 0.000 0.571 124 A N 6.397 129.200 122.820 -0.029 0.000 1.970 124 A HA 0.199 4.519 4.320 0.000 0.000 0.204 124 A C 0.492 178.064 177.584 -0.021 0.000 1.325 124 A CA 0.419 52.442 52.037 -0.023 0.000 0.767 124 A CB 0.340 19.326 19.000 -0.024 0.000 0.949 124 A HN 0.820 nan 8.150 nan 0.000 0.481 125 E N -2.719 117.465 120.200 -0.027 0.000 2.422 125 E HA 0.485 4.835 4.350 0.000 0.000 0.280 125 E C -1.706 174.877 176.600 -0.029 0.000 1.091 125 E CA -0.902 55.485 56.400 -0.022 0.000 0.849 125 E CB 0.830 30.523 29.700 -0.011 0.000 1.353 125 E HN 0.250 nan 8.360 nan 0.000 0.449 126 C N 1.672 120.960 119.300 -0.021 0.000 2.608 126 C HA 0.678 5.138 4.460 0.000 0.000 0.325 126 C C -0.180 174.825 174.990 0.025 0.000 1.147 126 C CA 0.166 59.175 59.018 -0.015 0.000 1.359 126 C CB 1.065 28.772 27.740 -0.056 0.000 1.912 126 C HN 0.784 nan 8.230 nan 0.000 0.466 127 S N 6.381 122.121 115.700 0.066 0.000 2.632 127 S HA 0.712 5.182 4.470 0.000 0.000 0.267 127 S C -2.432 172.284 174.600 0.193 0.000 1.276 127 S CA -0.617 57.637 58.200 0.090 0.000 0.998 127 S CB 0.871 64.107 63.200 0.060 0.000 0.953 127 S HN 0.759 nan 8.310 nan 0.000 0.547 128 P HA 0.270 nan 4.420 nan 0.000 0.274 128 P C -0.505 176.785 177.300 -0.016 0.000 1.260 128 P CA -0.459 62.720 63.100 0.131 0.000 0.793 128 P CB 0.040 31.772 31.700 0.054 0.000 1.048 129 A N 0.368 123.070 122.820 -0.198 0.000 2.520 129 A HA 0.405 4.725 4.320 0.000 0.000 0.245 129 A C 0.401 177.875 177.584 -0.183 0.000 1.072 129 A CA -0.022 51.766 52.037 -0.414 0.000 0.761 129 A CB -0.775 18.027 19.000 -0.330 0.000 1.004 129 A HN 0.419 nan 8.150 nan 0.000 0.499 130 V N 0.467 120.282 119.914 -0.164 0.000 2.823 130 V HA 0.657 4.777 4.120 0.000 0.000 0.312 130 V C 0.115 176.170 176.094 -0.064 0.000 1.072 130 V CA -1.007 61.246 62.300 -0.079 0.000 0.937 130 V CB 0.671 32.469 31.823 -0.042 0.000 1.013 130 V HN 1.355 nan 8.190 nan 0.000 0.430 131 C N 4.556 123.831 119.300 -0.041 0.000 2.527 131 C HA 0.539 4.999 4.460 0.000 0.000 0.396 131 C C 1.599 176.583 174.990 -0.010 0.000 1.289 131 C CA -0.709 58.291 59.018 -0.030 0.000 2.047 131 C CB 0.324 28.045 27.740 -0.032 0.000 2.568 131 C HN 0.946 nan 8.230 nan 0.000 0.573 132 M N 1.517 121.114 119.600 -0.004 0.000 2.123 132 M HA 0.058 4.538 4.480 0.000 0.000 0.263 132 M C 0.579 176.889 176.300 0.017 0.000 1.069 132 M CA 1.704 57.011 55.300 0.011 0.000 1.133 132 M CB -0.776 31.831 32.600 0.012 0.000 1.356 132 M HN 0.939 nan 8.290 nan 0.000 0.415 133 D N -0.583 119.827 120.400 0.016 0.000 2.752 133 D HA 0.192 4.832 4.640 0.000 0.000 0.242 133 D C -2.072 174.245 176.300 0.030 0.000 1.295 133 D CA -1.233 52.783 54.000 0.027 0.000 0.846 133 D CB 0.945 41.764 40.800 0.033 0.000 1.454 133 D HN -0.043 nan 8.370 nan 0.000 0.535 134 P HA -0.077 nan 4.420 nan 0.000 0.218 134 P C 1.301 178.598 177.300 -0.004 0.000 1.146 134 P CA 0.862 63.949 63.100 -0.021 0.000 0.813 134 P CB 0.284 31.958 31.700 -0.044 0.000 0.778 135 G N -1.487 107.361 108.800 0.080 0.000 2.920 135 G HA2 0.021 3.981 3.960 0.000 0.000 0.208 135 G HA3 0.021 3.981 3.960 0.000 0.000 0.208 135 G C 1.190 176.305 174.900 0.359 0.000 1.159 135 G CA 0.150 45.400 45.100 0.249 0.000 0.784 135 G HN 0.236 nan 8.290 nan 0.000 0.535 136 L N 0.002 121.345 121.223 0.200 0.000 2.738 136 L HA 0.430 4.770 4.340 0.000 0.000 0.175 136 L C 1.218 178.171 176.870 0.138 0.000 1.125 136 L CA 1.205 56.151 54.840 0.177 0.000 0.857 136 L CB 0.224 42.342 42.059 0.097 0.000 1.300 136 L HN 0.129 nan 8.230 nan 0.000 0.499 137 S N -0.540 115.208 115.700 0.080 0.000 2.759 137 S HA 0.362 4.832 4.470 0.000 0.000 0.310 137 S C 0.228 174.842 174.600 0.025 0.000 1.123 137 S CA -0.041 58.192 58.200 0.055 0.000 0.959 137 S CB 1.024 64.250 63.200 0.044 0.000 1.172 137 S HN 0.411 nan 8.310 nan 0.000 0.539 138 N N -0.851 117.859 118.700 0.016 0.000 2.235 138 N HA 0.116 4.856 4.740 0.000 0.000 0.209 138 N C -0.320 175.188 175.510 -0.004 0.000 1.122 138 N CA -0.317 52.730 53.050 -0.005 0.000 0.845 138 N CB -1.092 37.392 38.487 -0.005 0.000 1.004 138 N HN 0.470 nan 8.380 nan 0.000 0.499 139 C N 1.988 121.292 119.300 0.007 0.000 2.634 139 C HA 0.386 4.846 4.460 0.000 0.000 0.418 139 C C 1.145 176.128 174.990 -0.013 0.000 1.373 139 C CA -0.261 58.761 59.018 0.005 0.000 1.756 139 C CB -1.063 26.686 27.740 0.015 0.000 2.589 139 C HN 0.572 nan 8.230 nan 0.000 0.602 140 T N 2.163 116.702 114.554 -0.025 0.000 2.916 140 T HA 0.845 5.195 4.350 0.000 0.000 0.292 140 T C -0.662 173.997 174.700 -0.069 0.000 1.055 140 T CA -0.680 61.385 62.100 -0.058 0.000 1.009 140 T CB 1.522 70.336 68.868 -0.090 0.000 1.118 140 T HN 0.814 nan 8.240 nan 0.000 0.497 141 I N -1.911 118.597 120.570 -0.103 0.000 3.191 141 I HA 0.612 4.782 4.170 0.000 0.000 0.313 141 I C -1.255 174.744 176.117 -0.197 0.000 1.193 141 I CA -1.389 59.856 61.300 -0.090 0.000 0.968 141 I CB 2.357 40.349 38.000 -0.012 0.000 1.262 141 I HN 0.628 nan 8.210 nan 0.000 0.456 142 H N 3.173 122.240 119.070 -0.006 0.000 2.467 142 H HA 0.547 5.103 4.556 0.000 0.000 0.326 142 H C -0.777 174.531 175.328 -0.034 0.000 1.094 142 H CA -0.411 55.627 56.048 -0.017 0.000 1.253 142 H CB 2.456 32.209 29.762 -0.016 0.000 1.439 142 H HN 0.445 nan 8.280 nan 0.000 0.479 143 I N 4.186 124.793 120.570 0.063 0.000 2.301 143 I HA 0.078 4.248 4.170 0.000 0.000 0.292 143 I C -0.068 176.022 176.117 -0.044 0.000 1.046 143 I CA -0.551 60.731 61.300 -0.030 0.000 1.282 143 I CB 0.848 38.809 38.000 -0.066 0.000 1.409 143 I HN 0.101 nan 8.210 nan 0.000 0.484 144 V N 5.254 125.120 119.914 -0.081 0.000 2.370 144 V HA 0.252 4.372 4.120 0.000 0.000 0.283 144 V C 0.333 176.346 176.094 -0.134 0.000 1.023 144 V CA -0.562 61.689 62.300 -0.080 0.000 0.857 144 V CB 1.414 33.203 31.823 -0.056 0.000 0.985 144 V HN 0.668 nan 8.190 nan 0.000 0.443 145 T N 4.987 119.473 114.554 -0.114 0.000 2.749 145 T HA 0.496 4.846 4.350 0.000 0.000 0.295 145 T C -0.159 174.489 174.700 -0.086 0.000 0.936 145 T CA -0.176 61.850 62.100 -0.124 0.000 1.060 145 T CB 1.033 69.853 68.868 -0.081 0.000 0.904 145 T HN 0.388 nan 8.240 nan 0.000 0.500 146 V N 4.357 124.215 119.914 -0.092 0.000 2.487 146 V HA 0.491 4.611 4.120 0.000 0.000 0.298 146 V C 0.534 176.591 176.094 -0.062 0.000 1.028 146 V CA -1.061 61.201 62.300 -0.063 0.000 0.860 146 V CB 2.020 33.811 31.823 -0.053 0.000 0.991 146 V HN 1.053 nan 8.190 nan 0.000 0.427 147 T N 3.145 117.671 114.554 -0.046 0.000 2.882 147 T HA 0.777 5.127 4.350 0.000 0.000 0.287 147 T C -0.512 174.157 174.700 -0.052 0.000 0.992 147 T CA -0.430 61.641 62.100 -0.047 0.000 1.076 147 T CB 1.126 69.976 68.868 -0.030 0.000 0.961 147 T HN 0.383 nan 8.240 nan 0.000 0.490 148 I N 3.171 123.693 120.570 -0.080 0.000 2.411 148 I HA 0.256 4.426 4.170 0.000 0.000 0.284 148 I C 0.093 176.166 176.117 -0.074 0.000 1.012 148 I CA -0.978 60.268 61.300 -0.090 0.000 1.119 148 I CB 1.465 39.340 38.000 -0.210 0.000 1.261 148 I HN 0.627 nan 8.210 nan 0.000 0.448 149 N N 4.995 123.677 118.700 -0.031 0.000 2.406 149 N HA 0.049 4.789 4.740 0.000 0.000 0.274 149 N C 1.112 176.614 175.510 -0.013 0.000 1.249 149 N CA 0.179 53.217 53.050 -0.020 0.000 0.951 149 N CB 1.214 39.698 38.487 -0.004 0.000 1.241 149 N HN 0.805 nan 8.380 nan 0.000 0.485 150 G N 2.219 110.996 108.800 -0.037 0.000 2.598 150 G HA2 -0.145 3.815 3.960 0.000 0.000 0.215 150 G HA3 -0.145 3.815 3.960 0.000 0.000 0.215 150 G C 0.826 175.714 174.900 -0.019 0.000 1.131 150 G CA 0.132 45.215 45.100 -0.029 0.000 0.785 150 G HN 0.545 nan 8.290 nan 0.000 0.539 151 D N 0.320 120.709 120.400 -0.019 0.000 2.305 151 D HA 0.006 4.646 4.640 0.000 0.000 0.206 151 D C 0.433 176.735 176.300 0.003 0.000 0.974 151 D CA 0.040 54.034 54.000 -0.011 0.000 0.871 151 D CB 0.180 40.975 40.800 -0.007 0.000 0.947 151 D HN 0.164 nan 8.370 nan 0.000 0.516 152 D N 0.530 120.936 120.400 0.009 0.000 2.458 152 D HA 0.070 4.710 4.640 0.000 0.000 0.243 152 D C 1.103 177.415 176.300 0.021 0.000 1.146 152 D CA -0.028 53.981 54.000 0.015 0.000 0.877 152 D CB 1.589 42.401 40.800 0.020 0.000 1.176 152 D HN -0.026 nan 8.370 nan 0.000 0.461 153 A N 4.118 126.947 122.820 0.015 0.000 1.972 153 A HA -0.202 4.118 4.320 0.000 0.000 0.219 153 A C 1.936 179.530 177.584 0.016 0.000 1.169 153 A CA 1.534 53.579 52.037 0.013 0.000 0.635 153 A CB -0.349 18.656 19.000 0.008 0.000 0.810 153 A HN 0.817 nan 8.150 nan 0.000 0.446 154 E N 0.142 120.354 120.200 0.019 0.000 2.086 154 E HA -0.227 4.123 4.350 0.000 0.000 0.200 154 E C 0.681 177.300 176.600 0.032 0.000 1.012 154 E CA 1.487 57.900 56.400 0.021 0.000 0.812 154 E CB -0.109 29.606 29.700 0.025 0.000 0.743 154 E HN 0.599 nan 8.360 nan 0.000 0.453 155 N N -0.296 118.441 118.700 0.062 0.000 2.276 155 N HA 0.089 4.830 4.740 0.000 0.000 0.212 155 N C 0.751 176.317 175.510 0.093 0.000 1.127 155 N CA 0.519 53.639 53.050 0.118 0.000 0.834 155 N CB 0.692 39.312 38.487 0.222 0.000 1.014 155 N HN 0.163 nan 8.380 nan 0.000 0.491 156 A N 2.224 125.068 122.820 0.040 0.000 1.837 156 A HA -0.164 4.157 4.320 0.000 0.000 0.216 156 A C 1.200 178.789 177.584 0.009 0.000 1.210 156 A CA 1.206 53.257 52.037 0.024 0.000 0.632 156 A CB -0.222 18.783 19.000 0.009 0.000 0.843 156 A HN 0.416 nan 8.150 nan 0.000 0.448 157 R N 0.268 120.755 120.500 -0.022 0.000 2.505 157 R HA 0.371 4.711 4.340 0.000 0.000 0.284 157 R C -3.003 173.232 176.300 -0.108 0.000 1.324 157 R CA -1.797 54.271 56.100 -0.053 0.000 1.432 157 R CB 0.119 30.397 30.300 -0.036 0.000 1.107 157 R HN 0.238 nan 8.270 nan 0.000 0.587 158 P HA -0.044 nan 4.420 nan 0.000 0.262 158 P C -0.943 176.213 177.300 -0.240 0.000 1.182 158 P CA 0.172 63.073 63.100 -0.332 0.000 0.761 158 P CB 0.695 31.868 31.700 -0.878 0.000 0.795 159 K N 4.988 125.289 120.400 -0.166 0.000 2.464 159 K HA 0.334 4.654 4.320 0.000 0.000 0.252 159 K C -2.309 174.233 176.600 -0.097 0.000 1.000 159 K CA -1.985 54.236 56.287 -0.111 0.000 0.951 159 K CB 1.529 33.985 32.500 -0.072 0.000 1.183 159 K HN 0.370 nan 8.250 nan 0.000 0.445 160 P HA 0.043 nan 4.420 nan 0.000 0.271 160 P C -1.001 176.270 177.300 -0.049 0.000 1.216 160 P CA -0.424 62.636 63.100 -0.066 0.000 0.771 160 P CB 0.730 32.397 31.700 -0.055 0.000 0.864 161 K N 4.406 124.781 120.400 -0.042 0.000 2.459 161 K HA 0.386 4.706 4.320 0.000 0.000 0.218 161 K C -2.367 174.206 176.600 -0.046 0.000 1.067 161 K CA -1.669 54.594 56.287 -0.040 0.000 1.045 161 K CB -0.146 32.334 32.500 -0.032 0.000 1.623 161 K HN 0.325 nan 8.250 nan 0.000 0.509 162 P HA 0.059 nan 4.420 nan 0.000 0.272 162 P C 0.408 177.647 177.300 -0.103 0.000 1.223 162 P CA -0.393 62.657 63.100 -0.084 0.000 0.784 162 P CB 0.815 32.446 31.700 -0.115 0.000 0.923 163 G N 1.067 109.805 108.800 -0.103 0.000 2.544 163 G HA2 0.034 3.994 3.960 0.000 0.000 0.242 163 G HA3 0.034 3.994 3.960 0.000 0.000 0.242 163 G C -0.237 174.570 174.900 -0.155 0.000 1.247 163 G CA -0.281 44.760 45.100 -0.098 0.000 0.840 163 G HN 0.485 nan 8.290 nan 0.000 0.578 164 D N 0.661 120.993 120.400 -0.114 0.000 2.357 164 D HA 0.302 4.942 4.640 0.000 0.000 0.265 164 D C 1.300 177.515 176.300 -0.141 0.000 1.334 164 D CA 1.439 55.363 54.000 -0.127 0.000 0.984 164 D CB -0.037 40.728 40.800 -0.058 0.000 1.077 164 D HN 0.818 nan 8.370 nan 0.000 0.514 165 G N 3.611 112.237 108.800 -0.290 0.000 2.164 165 G HA2 -0.196 3.764 3.960 0.000 0.000 0.154 165 G HA3 -0.196 3.764 3.960 0.000 0.000 0.154 165 G C 0.180 174.893 174.900 -0.313 0.000 1.014 165 G CA -0.217 44.754 45.100 -0.215 0.000 0.683 165 G HN 0.527 nan 8.290 nan 0.000 0.500 166 E N 0.261 120.150 120.200 -0.519 0.000 2.145 166 E HA 0.604 4.955 4.350 0.000 0.000 0.262 166 E C -1.008 175.306 176.600 -0.476 0.000 0.883 166 E CA -0.940 55.265 56.400 -0.324 0.000 0.748 166 E CB 0.467 30.065 29.700 -0.171 0.000 1.140 166 E HN 0.094 nan 8.360 nan 0.000 0.417 167 F N 3.982 123.955 119.950 0.039 0.000 2.325 167 F HA 0.334 4.861 4.527 0.000 0.000 0.369 167 F C -0.381 175.467 175.800 0.080 0.000 1.095 167 F CA -0.750 57.283 58.000 0.056 0.000 1.082 167 F CB 1.197 40.238 39.000 0.068 0.000 1.289 167 F HN 0.075 nan 8.300 nan 0.000 0.462 168 V N 2.461 122.474 119.914 0.166 0.000 2.540 168 V HA 0.354 4.474 4.120 0.000 0.000 0.302 168 V C -0.364 175.794 176.094 0.107 0.000 1.035 168 V CA -0.987 61.390 62.300 0.129 0.000 0.873 168 V CB 1.950 33.815 31.823 0.069 0.000 0.992 168 V HN 0.674 nan 8.190 nan 0.000 0.428 169 E N 3.427 123.691 120.200 0.107 0.000 2.191 169 E HA 0.595 4.945 4.350 0.000 0.000 0.278 169 E C -1.315 175.320 176.600 0.059 0.000 0.972 169 E CA -0.527 55.916 56.400 0.071 0.000 0.804 169 E CB 2.004 31.737 29.700 0.055 0.000 1.110 169 E HN 0.483 nan 8.360 nan 0.000 0.394 170 V N 5.904 125.848 119.914 0.051 0.000 2.509 170 V HA 0.361 4.481 4.120 0.000 0.000 0.284 170 V C 0.160 176.290 176.094 0.060 0.000 1.047 170 V CA -0.329 62.010 62.300 0.065 0.000 0.952 170 V CB 1.052 32.920 31.823 0.075 0.000 0.988 170 V HN 0.620 nan 8.190 nan 0.000 0.469 171 I N 3.231 123.838 120.570 0.062 0.000 2.497 171 I HA 0.291 4.461 4.170 0.000 0.000 0.284 171 I C -0.307 175.838 176.117 0.047 0.000 1.060 171 I CA -0.055 61.271 61.300 0.043 0.000 1.071 171 I CB 1.992 40.003 38.000 0.017 0.000 1.216 171 I HN 0.491 nan 8.210 nan 0.000 0.442 172 S N 7.135 122.867 115.700 0.053 0.000 2.429 172 S HA 0.658 5.128 4.470 0.000 0.000 0.302 172 S C -0.325 174.291 174.600 0.026 0.000 1.115 172 S CA -0.478 57.747 58.200 0.041 0.000 1.095 172 S CB 0.820 64.049 63.200 0.049 0.000 0.987 172 S HN 0.339 nan 8.310 nan 0.000 0.474 173 L N 4.324 125.558 121.223 0.018 0.000 2.346 173 L HA 0.500 4.840 4.340 0.000 0.000 0.274 173 L C -2.533 174.345 176.870 0.013 0.000 1.007 173 L CA -2.816 52.029 54.840 0.008 0.000 0.818 173 L CB 1.771 43.827 42.059 -0.005 0.000 1.284 173 L HN 0.312 nan 8.230 nan 0.000 0.424 174 P HA 0.008 nan 4.420 nan 0.000 0.266 174 P C 0.134 177.423 177.300 -0.018 0.000 1.215 174 P CA -0.002 63.090 63.100 -0.014 0.000 0.763 174 P CB 0.628 32.271 31.700 -0.096 0.000 0.806 175 K N 5.216 125.636 120.400 0.033 0.000 2.103 175 K HA -0.211 4.109 4.320 0.000 0.000 0.207 175 K C 1.457 178.058 176.600 0.001 0.000 1.048 175 K CA 1.599 57.920 56.287 0.056 0.000 0.930 175 K CB -0.208 32.355 32.500 0.104 0.000 0.716 175 K HN 0.427 nan 8.250 nan 0.000 0.444 176 N N -0.046 118.628 118.700 -0.042 0.000 2.520 176 N HA -0.184 4.557 4.740 0.000 0.000 0.185 176 N C 0.228 175.649 175.510 -0.149 0.000 1.068 176 N CA 1.399 54.389 53.050 -0.099 0.000 0.911 176 N CB 0.061 38.414 38.487 -0.223 0.000 0.961 176 N HN 0.209 nan 8.380 nan 0.000 0.446 177 D N -1.011 119.301 120.400 -0.147 0.000 2.712 177 D HA 0.118 4.758 4.640 0.000 0.000 0.300 177 D C 1.135 177.374 176.300 -0.101 0.000 1.521 177 D CA -0.462 53.458 54.000 -0.134 0.000 0.790 177 D CB -0.009 40.692 40.800 -0.165 0.000 1.155 177 D HN -0.034 nan 8.370 nan 0.000 0.456 178 L N 0.512 121.687 121.223 -0.080 0.000 1.978 178 L HA -0.126 4.214 4.340 0.000 0.000 0.218 178 L C 1.939 178.746 176.870 -0.104 0.000 1.075 178 L CA 1.734 56.536 54.840 -0.064 0.000 0.767 178 L CB -0.802 41.248 42.059 -0.015 0.000 0.890 178 L HN 0.312 nan 8.230 nan 0.000 0.434 179 L N -0.758 120.373 121.223 -0.154 0.000 2.013 179 L HA -0.288 4.052 4.340 0.000 0.000 0.212 179 L C 2.521 179.312 176.870 -0.132 0.000 1.073 179 L CA 1.935 56.644 54.840 -0.218 0.000 0.753 179 L CB -0.743 41.156 42.059 -0.267 0.000 0.890 179 L HN 0.409 nan 8.230 nan 0.000 0.432 180 Q N -0.899 118.843 119.800 -0.097 0.000 2.124 180 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 180 Q C 2.248 178.219 176.000 -0.049 0.000 0.977 180 Q CA 1.306 57.072 55.803 -0.061 0.000 0.850 180 Q CB -0.285 28.418 28.738 -0.059 0.000 0.901 180 Q HN 0.316 nan 8.270 nan 0.000 0.429 181 R N 0.030 120.495 120.500 -0.058 0.000 2.148 181 R HA 0.011 4.351 4.340 0.000 0.000 0.227 181 R C 2.152 178.431 176.300 -0.035 0.000 1.103 181 R CA 0.768 56.842 56.100 -0.044 0.000 0.983 181 R CB -0.560 29.712 30.300 -0.047 0.000 0.874 181 R HN 0.338 nan 8.270 nan 0.000 0.451 182 L N 0.699 121.895 121.223 -0.046 0.000 2.056 182 L HA -0.165 4.175 4.340 0.000 0.000 0.207 182 L C 1.732 178.604 176.870 0.003 0.000 1.078 182 L CA 1.229 56.051 54.840 -0.030 0.000 0.749 182 L CB -0.430 41.597 42.059 -0.054 0.000 0.901 182 L HN 0.049 nan 8.230 nan 0.000 0.433 183 D N 0.409 120.813 120.400 0.007 0.000 2.144 183 D HA -0.166 4.474 4.640 0.000 0.000 0.199 183 D C 2.212 178.522 176.300 0.015 0.000 0.984 183 D CA 1.453 55.471 54.000 0.030 0.000 0.834 183 D CB -0.071 40.746 40.800 0.029 0.000 0.955 183 D HN 0.309 nan 8.370 nan 0.000 0.465 184 A N 0.431 123.251 122.820 0.000 0.000 2.019 184 A HA -0.109 4.211 4.320 0.000 0.000 0.219 184 A C 2.327 179.910 177.584 -0.002 0.000 1.164 184 A CA 0.863 52.898 52.037 -0.002 0.000 0.644 184 A CB -0.539 18.455 19.000 -0.011 0.000 0.805 184 A HN 0.205 nan 8.150 nan 0.000 0.449 185 L N -0.989 120.232 121.223 -0.004 0.000 2.102 185 L HA -0.068 4.272 4.340 0.000 0.000 0.202 185 L C 2.397 179.265 176.870 -0.003 0.000 1.076 185 L CA 0.677 55.512 54.840 -0.009 0.000 0.761 185 L CB -0.498 41.550 42.059 -0.017 0.000 0.921 185 L HN 0.196 nan 8.230 nan 0.000 0.444 186 V N 0.341 120.259 119.914 0.007 0.000 2.568 186 V HA -0.268 3.852 4.120 0.000 0.000 0.253 186 V C 2.496 178.609 176.094 0.032 0.000 1.072 186 V CA 1.786 64.097 62.300 0.018 0.000 1.084 186 V CB -0.923 30.922 31.823 0.036 0.000 0.676 186 V HN 0.483 nan 8.190 nan 0.000 0.469 187 A N -0.766 122.069 122.820 0.025 0.000 2.095 187 A HA -0.028 4.292 4.320 0.000 0.000 0.212 187 A C 2.234 179.830 177.584 0.020 0.000 1.162 187 A CA 0.826 52.878 52.037 0.026 0.000 0.753 187 A CB -0.225 18.787 19.000 0.021 0.000 0.840 187 A HN 0.536 nan 8.150 nan 0.000 0.468 188 E N 0.403 120.610 120.200 0.012 0.000 2.274 188 E HA -0.082 4.268 4.350 0.000 0.000 0.194 188 E C -0.013 176.593 176.600 0.009 0.000 0.996 188 E CA 0.991 57.394 56.400 0.005 0.000 0.840 188 E CB 0.081 29.778 29.700 -0.004 0.000 0.772 188 E HN 0.804 nan 8.360 nan 0.000 0.491 189 E N -1.075 119.136 120.200 0.019 0.000 2.393 189 E HA 0.008 4.358 4.350 0.000 0.000 0.282 189 E C -1.176 175.463 176.600 0.065 0.000 1.096 189 E CA -0.847 55.575 56.400 0.036 0.000 0.866 189 E CB -0.044 29.658 29.700 0.003 0.000 1.232 189 E HN 0.097 nan 8.360 nan 0.000 0.431 190 H N 2.597 121.679 119.070 0.020 0.000 3.034 190 H HA 0.494 5.050 4.556 0.000 0.000 0.324 190 H C -0.724 174.632 175.328 0.048 0.000 1.015 190 H CA 0.862 56.929 56.048 0.032 0.000 1.429 190 H CB 0.511 30.297 29.762 0.041 0.000 1.429 190 H HN 0.618 nan 8.280 nan 0.000 0.585 191 L N 4.103 125.019 121.223 -0.511 0.000 2.830 191 L HA 0.274 4.614 4.340 0.000 0.000 0.259 191 L C -1.495 175.231 176.870 -0.240 0.000 0.926 191 L CA -0.346 54.267 54.840 -0.378 0.000 0.993 191 L CB 1.747 43.720 42.059 -0.144 0.000 1.589 191 L HN 0.714 nan 8.230 nan 0.000 0.460 192 T N 3.769 118.205 114.554 -0.197 0.000 2.743 192 T HA 0.455 4.805 4.350 0.000 0.000 0.292 192 T C -0.084 174.581 174.700 -0.058 0.000 0.972 192 T CA -0.319 61.726 62.100 -0.093 0.000 0.967 192 T CB 1.366 70.190 68.868 -0.073 0.000 0.926 192 T HN 0.346 nan 8.240 nan 0.000 0.459 193 V N 3.599 123.498 119.914 -0.025 0.000 2.686 193 V HA 0.117 4.237 4.120 0.000 0.000 0.295 193 V C 0.754 176.839 176.094 -0.016 0.000 1.055 193 V CA -0.597 61.699 62.300 -0.006 0.000 1.050 193 V CB 0.982 32.856 31.823 0.085 0.000 0.984 193 V HN 0.850 nan 8.190 nan 0.000 0.482 194 D N 3.098 123.469 120.400 -0.048 0.000 2.399 194 D HA 0.329 4.969 4.640 0.000 0.000 0.241 194 D C 1.037 177.344 176.300 0.012 0.000 1.133 194 D CA 0.511 54.486 54.000 -0.041 0.000 0.890 194 D CB 1.559 42.309 40.800 -0.084 0.000 1.201 194 D HN 0.607 nan 8.370 nan 0.000 0.432 195 A N 3.889 126.725 122.820 0.026 0.000 1.908 195 A HA -0.204 4.116 4.320 0.000 0.000 0.218 195 A C 2.087 179.747 177.584 0.127 0.000 1.181 195 A CA 1.400 53.474 52.037 0.061 0.000 0.627 195 A CB -0.355 18.666 19.000 0.035 0.000 0.818 195 A HN 0.720 nan 8.150 nan 0.000 0.445 196 R N -0.847 119.730 120.500 0.128 0.000 2.075 196 R HA -0.048 4.292 4.340 0.000 0.000 0.232 196 R C 2.020 178.497 176.300 0.294 0.000 1.126 196 R CA 1.347 57.584 56.100 0.228 0.000 0.963 196 R CB -0.548 29.921 30.300 0.282 0.000 0.858 196 R HN 0.368 nan 8.270 nan 0.000 0.435 197 V N 0.045 119.970 119.914 0.019 0.000 2.343 197 V HA -0.287 3.833 4.120 0.000 0.000 0.247 197 V C 1.865 177.996 176.094 0.062 0.000 1.051 197 V CA 1.755 63.908 62.300 -0.245 0.000 1.036 197 V CB -0.542 30.941 31.823 -0.565 0.000 0.654 197 V HN 0.306 nan 8.190 nan 0.000 0.451 198 Y N 1.003 121.297 120.300 -0.010 0.000 2.200 198 Y HA -0.234 4.316 4.550 0.000 0.000 0.290 198 Y C 2.822 178.754 175.900 0.052 0.000 1.137 198 Y CA 1.907 60.015 58.100 0.012 0.000 1.163 198 Y CB -0.122 38.336 38.460 -0.005 0.000 0.988 198 Y HN 0.209 nan 8.280 nan 0.000 0.518 199 S N -0.566 115.309 115.700 0.292 0.000 2.370 199 S HA -0.285 4.185 4.470 0.000 0.000 0.226 199 S C 1.687 176.377 174.600 0.150 0.000 1.033 199 S CA 1.661 59.990 58.200 0.215 0.000 1.011 199 S CB -0.840 62.481 63.200 0.202 0.000 0.852 199 S HN 0.644 nan 8.310 nan 0.000 0.457 200 Y N 2.130 122.488 120.300 0.096 0.000 2.145 200 Y HA -0.137 4.413 4.550 0.000 0.000 0.286 200 Y C 2.475 178.364 175.900 -0.019 0.000 1.145 200 Y CA 1.114 59.264 58.100 0.084 0.000 1.148 200 Y CB -0.745 37.861 38.460 0.243 0.000 0.981 200 Y HN 0.222 nan 8.280 nan 0.000 0.507 201 A N -0.098 122.733 122.820 0.020 0.000 1.972 201 A HA -0.140 4.180 4.320 0.000 0.000 0.219 201 A C 2.325 179.721 177.584 -0.313 0.000 1.169 201 A CA 1.573 53.510 52.037 -0.167 0.000 0.635 201 A CB -1.046 17.808 19.000 -0.243 0.000 0.810 201 A HN 0.572 nan 8.150 nan 0.000 0.446 202 L N -0.852 120.167 121.223 -0.339 0.000 2.017 202 L HA -0.192 4.148 4.340 0.000 0.000 0.208 202 L C 3.072 179.620 176.870 -0.537 0.000 1.073 202 L CA 1.173 55.753 54.840 -0.433 0.000 0.745 202 L CB -0.434 41.489 42.059 -0.227 0.000 0.894 202 L HN 0.440 nan 8.230 nan 0.000 0.432 203 A N -0.373 122.261 122.820 -0.310 0.000 2.019 203 A HA -0.164 4.156 4.320 0.000 0.000 0.219 203 A C 2.166 179.606 177.584 -0.241 0.000 1.164 203 A CA 1.198 53.104 52.037 -0.219 0.000 0.644 203 A CB -0.613 18.297 19.000 -0.150 0.000 0.805 203 A HN 0.420 nan 8.150 nan 0.000 0.449 204 L N -1.039 119.997 121.223 -0.313 0.000 2.141 204 L HA -0.156 4.184 4.340 0.000 0.000 0.209 204 L C 2.581 179.349 176.870 -0.169 0.000 1.094 204 L CA 1.818 56.509 54.840 -0.249 0.000 0.763 204 L CB -0.314 41.593 42.059 -0.254 0.000 0.908 204 L HN 0.478 nan 8.230 nan 0.000 0.437 205 K N -1.055 119.216 120.400 -0.214 0.000 2.098 205 K HA -0.110 4.210 4.320 0.000 0.000 0.203 205 K C 2.230 178.825 176.600 -0.009 0.000 1.051 205 K CA 0.601 56.808 56.287 -0.134 0.000 0.957 205 K CB 0.115 32.511 32.500 -0.174 0.000 0.738 205 K HN 0.242 nan 8.250 nan 0.000 0.447 206 H N 0.415 119.455 119.070 -0.050 0.000 2.389 206 H HA 0.010 4.566 4.556 0.000 0.000 0.299 206 H C 1.988 177.296 175.328 -0.033 0.000 1.081 206 H CA 1.245 57.273 56.048 -0.033 0.000 1.345 206 H CB -0.531 29.217 29.762 -0.024 0.000 1.393 206 H HN 0.341 nan 8.280 nan 0.000 0.520 207 A N 1.603 124.466 122.820 0.071 0.000 1.892 207 A HA -0.183 4.137 4.320 0.000 0.000 0.218 207 A C 1.342 178.937 177.584 0.018 0.000 1.188 207 A CA 1.666 53.717 52.037 0.023 0.000 0.631 207 A CB -0.664 18.323 19.000 -0.021 0.000 0.822 207 A HN 0.745 nan 8.150 nan 0.000 0.447 208 N N 0.000 118.707 118.700 0.012 0.000 1.763 208 N HA 0.000 4.740 4.740 0.000 0.000 0.220 208 N CA 0.000 53.056 53.050 0.010 0.000 0.885 208 N CB 0.000 38.488 38.487 0.001 0.000 1.341 208 N HN 0.000 nan 8.380 nan 0.000 0.667