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 3ijy_1_C DATA FIRST_RESID 2 DATA SEQUENCE IVMTQSPSSL AVSAGEKVTM ScKSSRTRKN YLAWYQQKPG QSPKLLIYWA DATA SEQUENCE STRESGVPDR FTGSGSGTDF TLTISSVQAE DLAVYYcKQS NNLRTFGGGT DATA SEQUENCE KLEIKRADAA PTVSIFPPSS EQLTSGGASV VcFLNNFYPK DINVKWKIDG DATA SEQUENCE SERQNGVLNS WTDQDSKDST YSMSSTLTLT KDEYERHNSY TcEATHKTST DATA SEQUENCE SPIVKSFNRE C 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.125 176.117 0.013 0.000 1.063 2 I CA 0.000 61.306 61.300 0.011 0.000 1.566 2 I CB 0.000 38.003 38.000 0.005 0.000 1.214 3 V N 6.327 126.254 119.914 0.022 0.000 2.406 3 V HA 0.417 4.532 4.120 -0.009 0.000 0.272 3 V C 0.356 176.470 176.094 0.034 0.000 1.043 3 V CA -0.197 62.121 62.300 0.029 0.000 0.915 3 V CB 1.362 33.204 31.823 0.033 0.000 0.988 3 V HN 0.497 nan 8.190 nan 0.000 0.466 4 M N 4.046 123.668 119.600 0.036 0.000 2.363 4 M HA 0.507 4.981 4.480 -0.009 0.000 0.343 4 M C -0.131 176.206 176.300 0.062 0.000 1.165 4 M CA -0.113 55.210 55.300 0.038 0.000 1.046 4 M CB 1.383 33.990 32.600 0.013 0.000 1.648 4 M HN 0.702 nan 8.290 nan 0.000 0.452 5 T N 3.068 117.664 114.554 0.069 0.000 3.237 5 T HA 0.508 4.853 4.350 -0.009 0.000 0.319 5 T C -1.176 173.583 174.700 0.098 0.000 1.037 5 T CA -0.608 61.541 62.100 0.082 0.000 1.048 5 T CB 1.131 70.042 68.868 0.072 0.000 1.081 5 T HN 0.709 nan 8.240 nan 0.000 0.455 6 Q N 1.944 121.810 119.800 0.111 0.000 2.204 6 Q HA 0.788 5.123 4.340 -0.009 0.000 0.254 6 Q C -0.802 175.273 176.000 0.125 0.000 0.981 6 Q CA -1.113 54.776 55.803 0.143 0.000 0.897 6 Q CB 2.110 30.949 28.738 0.168 0.000 1.273 6 Q HN 0.608 nan 8.270 nan 0.000 0.464 7 S N 0.799 116.582 115.700 0.139 0.000 2.543 7 S HA 0.548 5.013 4.470 -0.009 0.000 0.271 7 S C -2.744 171.913 174.600 0.095 0.000 1.148 7 S CA -1.194 57.067 58.200 0.101 0.000 0.914 7 S CB 1.571 64.822 63.200 0.084 0.000 1.096 7 S HN 0.411 nan 8.310 nan 0.000 0.471 8 P HA 0.322 nan 4.420 nan 0.000 0.284 8 P C 0.683 178.017 177.300 0.057 0.000 1.292 8 P CA -0.476 62.656 63.100 0.054 0.000 0.800 8 P CB 0.820 32.541 31.700 0.037 0.000 1.188 9 S N -1.013 114.714 115.700 0.046 0.000 2.383 9 S HA 0.005 4.470 4.470 -0.009 0.000 0.227 9 S C 0.982 175.605 174.600 0.037 0.000 1.026 9 S CA 0.882 59.108 58.200 0.042 0.000 0.981 9 S CB -0.807 62.413 63.200 0.035 0.000 0.818 9 S HN 0.796 nan 8.310 nan 0.000 0.472 10 S N 0.537 116.258 115.700 0.034 0.000 2.547 10 S HA 0.715 5.179 4.470 -0.009 0.000 0.270 10 S C -1.200 173.418 174.600 0.031 0.000 1.150 10 S CA -0.869 57.352 58.200 0.036 0.000 0.850 10 S CB 1.481 64.700 63.200 0.032 0.000 1.118 10 S HN 1.122 nan 8.310 nan 0.000 0.461 11 L N -0.438 120.806 121.223 0.035 0.000 2.612 11 L HA 0.996 5.330 4.340 -0.009 0.000 0.256 11 L C -1.318 175.575 176.870 0.039 0.000 0.949 11 L CA -1.119 53.738 54.840 0.028 0.000 0.867 11 L CB 1.301 43.367 42.059 0.011 0.000 1.417 11 L HN 1.123 nan 8.230 nan 0.000 0.414 12 A N 2.434 125.281 122.820 0.044 0.000 2.330 12 A HA 0.856 5.171 4.320 -0.009 0.000 0.313 12 A C -0.514 177.093 177.584 0.038 0.000 1.124 12 A CA -0.142 51.932 52.037 0.061 0.000 0.774 12 A CB 1.702 20.769 19.000 0.111 0.000 1.198 12 A HN 1.590 nan 8.150 nan 0.000 0.465 13 V N 0.165 120.090 119.914 0.019 0.000 3.126 13 V HA 0.889 5.003 4.120 -0.009 0.000 0.314 13 V C -0.020 176.068 176.094 -0.011 0.000 1.138 13 V CA -0.594 61.705 62.300 -0.003 0.000 1.034 13 V CB 1.718 33.523 31.823 -0.030 0.000 1.075 13 V HN 0.773 nan 8.190 nan 0.000 0.442 14 S N 1.264 116.949 115.700 -0.024 0.000 2.654 14 S HA 0.768 5.233 4.470 -0.009 0.000 0.283 14 S C 0.355 174.925 174.600 -0.050 0.000 1.180 14 S CA -0.004 58.172 58.200 -0.040 0.000 1.021 14 S CB 1.381 64.560 63.200 -0.036 0.000 1.018 14 S HN 1.617 nan 8.310 nan 0.000 0.532 15 A N 0.949 123.733 122.820 -0.060 0.000 2.566 15 A HA 0.454 4.768 4.320 -0.009 0.000 0.245 15 A C 1.475 179.026 177.584 -0.056 0.000 1.056 15 A CA 0.521 52.522 52.037 -0.059 0.000 0.757 15 A CB -1.237 17.727 19.000 -0.060 0.000 0.979 15 A HN 1.797 nan 8.150 nan 0.000 0.508 16 G N 1.893 110.655 108.800 -0.062 0.000 2.175 16 G HA2 -0.187 3.767 3.960 -0.009 0.000 0.244 16 G HA3 -0.187 3.767 3.960 -0.009 0.000 0.244 16 G C 0.015 174.876 174.900 -0.066 0.000 0.982 16 G CA 0.504 45.566 45.100 -0.062 0.000 0.641 16 G HN 0.862 nan 8.290 nan 0.000 0.527 17 E N 0.030 120.190 120.200 -0.067 0.000 2.239 17 E HA 0.564 4.909 4.350 -0.009 0.000 0.261 17 E C 0.201 176.751 176.600 -0.084 0.000 1.016 17 E CA -0.814 55.547 56.400 -0.065 0.000 0.882 17 E CB 1.265 30.934 29.700 -0.051 0.000 1.190 17 E HN 0.259 nan 8.360 nan 0.000 0.415 18 K N 0.820 121.172 120.400 -0.080 0.000 2.185 18 K HA 0.401 4.716 4.320 -0.009 0.000 0.271 18 K C -1.156 175.384 176.600 -0.101 0.000 1.013 18 K CA -0.415 55.813 56.287 -0.098 0.000 0.943 18 K CB 1.166 33.615 32.500 -0.085 0.000 0.998 18 K HN 0.231 nan 8.250 nan 0.000 0.468 19 V N 2.142 121.978 119.914 -0.130 0.000 2.962 19 V HA 0.525 4.639 4.120 -0.009 0.000 0.313 19 V C -1.352 174.654 176.094 -0.147 0.000 1.099 19 V CA -0.349 61.870 62.300 -0.135 0.000 0.971 19 V CB 2.626 34.348 31.823 -0.168 0.000 1.028 19 V HN 0.992 nan 8.190 nan 0.000 0.430 20 T N 6.297 120.775 114.554 -0.126 0.000 2.971 20 T HA 0.620 4.964 4.350 -0.009 0.000 0.304 20 T C -0.864 173.777 174.700 -0.099 0.000 1.038 20 T CA -0.350 61.678 62.100 -0.119 0.000 1.007 20 T CB 1.339 70.162 68.868 -0.074 0.000 1.055 20 T HN 0.599 nan 8.240 nan 0.000 0.451 21 M N 1.687 121.216 119.600 -0.117 0.000 2.602 21 M HA 0.604 5.079 4.480 -0.009 0.000 0.312 21 M C -0.247 176.118 176.300 0.107 0.000 1.181 21 M CA -0.778 54.508 55.300 -0.023 0.000 0.910 21 M CB 2.454 35.014 32.600 -0.067 0.000 1.723 21 M HN 0.422 nan 8.290 nan 0.000 0.459 22 S N 0.396 116.216 115.700 0.199 0.000 2.681 22 S HA 0.707 5.171 4.470 -0.009 0.000 0.299 22 S C -1.286 173.542 174.600 0.381 0.000 1.113 22 S CA -0.708 57.646 58.200 0.256 0.000 1.013 22 S CB 1.847 65.140 63.200 0.156 0.000 1.076 22 S HN 0.842 nan 8.310 nan 0.000 0.534 23 c N 2.925 121.738 118.600 0.355 0.000 2.968 23 c HA 0.530 5.095 4.570 -0.009 0.000 0.389 23 c C -1.052 173.197 174.090 0.266 0.000 1.068 23 c CA -0.710 55.786 56.329 0.279 0.000 1.272 23 c CB -0.394 42.231 42.510 0.191 0.000 1.711 23 c HN 0.978 nan 8.230 nan 0.000 0.501 24 K N 3.654 124.162 120.400 0.179 0.000 2.207 24 K HA 0.807 5.122 4.320 -0.009 0.000 0.255 24 K C -0.080 176.601 176.600 0.135 0.000 0.941 24 K CA -0.052 56.332 56.287 0.162 0.000 0.825 24 K CB 1.727 34.291 32.500 0.107 0.000 1.119 24 K HN 0.858 nan 8.250 nan 0.000 0.430 25 S N 0.835 116.625 115.700 0.150 0.000 2.537 25 S HA 0.143 4.607 4.470 -0.009 0.000 0.301 25 S C 0.988 175.636 174.600 0.080 0.000 1.092 25 S CA -0.482 57.785 58.200 0.112 0.000 1.048 25 S CB 1.661 64.948 63.200 0.145 0.000 1.053 25 S HN 0.703 nan 8.310 nan 0.000 0.501 26 S N 1.840 117.575 115.700 0.057 0.000 2.400 26 S HA -0.211 4.253 4.470 -0.009 0.000 0.232 26 S C 1.513 176.138 174.600 0.041 0.000 1.025 26 S CA 1.162 59.388 58.200 0.043 0.000 0.993 26 S CB -0.894 62.326 63.200 0.033 0.000 0.808 26 S HN 1.177 nan 8.310 nan 0.000 0.478 27 R N -0.214 120.247 120.500 -0.066 0.000 3.733 27 R HA -0.236 4.099 4.340 -0.009 0.000 0.375 27 R C 1.272 177.554 176.300 -0.030 0.000 0.588 27 R CA 2.188 58.267 56.100 -0.035 0.000 1.567 27 R CB -2.603 27.689 30.300 -0.013 0.000 1.933 27 R HN 0.713 nan 8.270 nan 0.000 0.396 28 T N -3.476 111.051 114.554 -0.046 0.000 2.971 28 T HA 0.338 4.682 4.350 -0.009 0.000 0.252 28 T C 0.862 175.510 174.700 -0.087 0.000 1.022 28 T CA 0.556 62.626 62.100 -0.050 0.000 0.980 28 T CB 0.287 69.154 68.868 -0.001 0.000 1.044 28 T HN 0.476 nan 8.240 nan 0.000 0.501 29 R N 0.487 120.936 120.500 -0.085 0.000 3.963 29 R HA -0.112 4.222 4.340 -0.009 0.000 0.394 29 R C -0.867 175.392 176.300 -0.069 0.000 1.131 29 R CA 0.890 56.946 56.100 -0.073 0.000 1.059 29 R CB -1.432 28.832 30.300 -0.060 0.000 1.614 29 R HN 0.503 nan 8.270 nan 0.000 0.546 30 K N 0.628 120.980 120.400 -0.080 0.000 2.123 30 K HA 0.284 4.598 4.320 -0.009 0.000 0.259 30 K C -0.396 176.276 176.600 0.121 0.000 0.960 30 K CA -0.875 55.397 56.287 -0.025 0.000 0.872 30 K CB 0.888 33.242 32.500 -0.243 0.000 1.079 30 K HN 0.015 nan 8.250 nan 0.000 0.440 31 N N 1.657 120.503 118.700 0.244 0.000 2.430 31 N HA 0.063 4.798 4.740 -0.009 0.000 0.265 31 N C -0.993 174.811 175.510 0.490 0.000 1.100 31 N CA -0.175 53.072 53.050 0.327 0.000 0.961 31 N CB 0.255 39.021 38.487 0.464 0.000 1.075 31 N HN 0.456 nan 8.380 nan 0.000 0.478 32 Y N 2.607 122.992 120.300 0.142 0.000 2.623 32 Y HA 0.209 4.753 4.550 -0.010 0.000 0.341 32 Y C -0.102 175.761 175.900 -0.061 0.000 1.292 32 Y CA -0.728 57.443 58.100 0.118 0.000 1.840 32 Y CB 0.092 38.607 38.460 0.091 0.000 1.865 32 Y HN 0.372 nan 8.280 nan 0.000 0.440 33 L N 1.837 123.049 121.223 -0.017 0.000 2.422 33 L HA 0.906 5.240 4.340 -0.009 0.000 0.264 33 L C -1.222 175.506 176.870 -0.237 0.000 0.984 33 L CA -0.393 54.252 54.840 -0.325 0.000 0.819 33 L CB 1.707 43.215 42.059 -0.919 0.000 1.330 33 L HN 0.246 nan 8.230 nan 0.000 0.410 34 A N 2.962 125.608 122.820 -0.290 0.000 2.469 34 A HA 0.822 5.136 4.320 -0.009 0.000 0.299 34 A C -2.261 175.132 177.584 -0.319 0.000 1.098 34 A CA -0.487 51.425 52.037 -0.209 0.000 0.737 34 A CB 1.000 19.888 19.000 -0.186 0.000 1.312 34 A HN 0.703 nan 8.150 nan 0.000 0.414 35 W N -0.095 121.108 121.300 -0.163 0.000 2.632 35 W HA 0.674 5.328 4.660 -0.010 0.000 0.328 35 W C -1.211 175.180 176.519 -0.214 0.000 1.044 35 W CA 0.108 57.436 57.345 -0.030 0.000 1.225 35 W CB 1.486 30.973 29.460 0.045 0.000 1.396 35 W HN 0.590 nan 8.180 nan 0.000 0.499 36 Y N 1.382 121.901 120.300 0.365 0.000 2.446 36 Y HA 0.348 4.892 4.550 -0.010 0.000 0.345 36 Y C 0.044 176.024 175.900 0.135 0.000 0.984 36 Y CA -1.267 56.967 58.100 0.223 0.000 1.058 36 Y CB 2.074 40.669 38.460 0.226 0.000 1.220 36 Y HN 0.258 nan 8.280 nan 0.000 0.455 37 Q N 3.025 122.871 119.800 0.077 0.000 2.307 37 Q HA 0.304 4.639 4.340 -0.009 0.000 0.262 37 Q C -1.393 174.540 176.000 -0.113 0.000 0.961 37 Q CA -0.773 54.874 55.803 -0.260 0.000 0.882 37 Q CB 1.613 30.108 28.738 -0.406 0.000 1.264 37 Q HN 0.804 nan 8.270 nan 0.000 0.446 38 Q N 4.353 124.075 119.800 -0.129 0.000 2.464 38 Q HA 0.278 4.612 4.340 -0.009 0.000 0.256 38 Q C -1.134 174.837 176.000 -0.048 0.000 1.020 38 Q CA -0.412 55.379 55.803 -0.019 0.000 0.716 38 Q CB 0.989 29.798 28.738 0.119 0.000 1.230 38 Q HN 0.484 nan 8.270 nan 0.000 0.494 39 K N 3.106 123.477 120.400 -0.048 0.000 2.319 39 K HA 0.223 4.538 4.320 -0.009 0.000 0.265 39 K C -2.382 174.223 176.600 0.008 0.000 1.000 39 K CA -1.550 54.727 56.287 -0.017 0.000 0.943 39 K CB 0.108 32.603 32.500 -0.009 0.000 0.950 39 K HN 0.391 nan 8.250 nan 0.000 0.485 40 P HA -0.070 nan 4.420 nan 0.000 0.263 40 P C 0.569 177.885 177.300 0.026 0.000 1.195 40 P CA 0.895 64.016 63.100 0.035 0.000 0.762 40 P CB 0.417 32.147 31.700 0.049 0.000 0.799 41 G N 1.906 110.719 108.800 0.023 0.000 2.212 41 G HA2 -0.266 3.688 3.960 -0.009 0.000 0.266 41 G HA3 -0.266 3.688 3.960 -0.009 0.000 0.266 41 G C 0.189 175.090 174.900 0.003 0.000 0.978 41 G CA -0.081 45.028 45.100 0.014 0.000 0.632 41 G HN 0.568 nan 8.290 nan 0.000 0.537 42 Q N 0.079 119.880 119.800 0.000 0.000 2.195 42 Q HA 0.664 4.998 4.340 -0.009 0.000 0.250 42 Q C -0.029 175.960 176.000 -0.018 0.000 0.988 42 Q CA -0.401 55.397 55.803 -0.008 0.000 0.911 42 Q CB 1.388 30.122 28.738 -0.007 0.000 1.258 42 Q HN 0.268 nan 8.270 nan 0.000 0.475 43 S N 1.494 117.180 115.700 -0.024 0.000 2.610 43 S HA 0.360 4.825 4.470 -0.009 0.000 0.273 43 S C -2.246 172.338 174.600 -0.026 0.000 1.274 43 S CA -1.078 57.099 58.200 -0.038 0.000 1.023 43 S CB 0.457 63.634 63.200 -0.039 0.000 0.962 43 S HN 0.369 nan 8.310 nan 0.000 0.523 44 P HA 0.140 nan 4.420 nan 0.000 0.269 44 P C -0.684 176.667 177.300 0.085 0.000 1.211 44 P CA -0.031 63.075 63.100 0.010 0.000 0.781 44 P CB 0.358 31.995 31.700 -0.105 0.000 0.877 45 K N 1.955 122.456 120.400 0.168 0.000 2.565 45 K HA 0.346 4.660 4.320 -0.009 0.000 0.249 45 K C -1.226 175.453 176.600 0.132 0.000 0.958 45 K CA -0.938 55.422 56.287 0.123 0.000 0.806 45 K CB 1.073 33.575 32.500 0.004 0.000 1.194 45 K HN 0.267 nan 8.250 nan 0.000 0.434 46 L N 5.825 127.093 121.223 0.074 0.000 2.462 46 L HA 0.136 4.470 4.340 -0.009 0.000 0.272 46 L C -0.089 176.680 176.870 -0.169 0.000 1.166 46 L CA 0.539 55.231 54.840 -0.246 0.000 0.880 46 L CB 0.380 42.328 42.059 -0.185 0.000 1.142 46 L HN 0.845 nan 8.230 nan 0.000 0.473 47 L N 4.821 125.925 121.223 -0.198 0.000 2.546 47 L HA 0.312 4.647 4.340 -0.009 0.000 0.182 47 L C 0.124 176.947 176.870 -0.077 0.000 1.167 47 L CA -0.198 54.559 54.840 -0.137 0.000 0.845 47 L CB 0.047 42.009 42.059 -0.161 0.000 1.134 47 L HN 0.441 nan 8.230 nan 0.000 0.500 48 I N 0.002 120.561 120.570 -0.018 0.000 2.493 48 I HA 0.291 4.455 4.170 -0.009 0.000 0.298 48 I C -0.950 175.166 176.117 -0.002 0.000 0.998 48 I CA -0.525 60.764 61.300 -0.019 0.000 1.137 48 I CB 1.614 39.689 38.000 0.125 0.000 1.310 48 I HN 0.106 nan 8.210 nan 0.000 0.445 49 Y N 2.073 122.338 120.300 -0.058 0.000 2.581 49 Y HA 0.529 5.073 4.550 -0.010 0.000 0.345 49 Y C -0.657 175.258 175.900 0.025 0.000 1.036 49 Y CA -1.341 56.662 58.100 -0.161 0.000 1.042 49 Y CB 0.949 39.162 38.460 -0.412 0.000 1.289 49 Y HN 0.571 nan 8.280 nan 0.000 0.471 50 W N 1.537 122.959 121.300 0.204 0.000 4.849 50 W HA -0.300 4.355 4.660 -0.010 0.000 0.358 50 W C 1.109 177.710 176.519 0.136 0.000 1.331 50 W CA 2.359 59.803 57.345 0.165 0.000 0.844 50 W CB -1.911 27.670 29.460 0.202 0.000 2.434 50 W HN 1.655 nan 8.180 nan 0.000 1.458 51 A N -2.186 120.810 122.820 0.293 0.000 2.624 51 A HA -0.362 3.952 4.320 -0.009 0.000 0.235 51 A C 1.370 179.137 177.584 0.306 0.000 0.588 51 A CA 3.313 55.541 52.037 0.319 0.000 1.172 51 A CB -1.979 17.303 19.000 0.471 0.000 1.370 51 A HN 1.554 nan 8.150 nan 0.000 0.695 52 S N -1.803 114.030 115.700 0.222 0.000 3.073 52 S HA 0.543 5.007 4.470 -0.009 0.000 0.252 52 S C -0.094 174.533 174.600 0.044 0.000 0.953 52 S CA 0.730 59.011 58.200 0.135 0.000 1.105 52 S CB 0.265 63.547 63.200 0.137 0.000 1.070 52 S HN 1.002 nan 8.310 nan 0.000 0.574 53 T N 2.588 117.106 114.554 -0.060 0.000 2.792 53 T HA 0.456 4.800 4.350 -0.009 0.000 0.280 53 T C -0.415 174.012 174.700 -0.454 0.000 0.990 53 T CA -0.523 61.429 62.100 -0.247 0.000 0.960 53 T CB 1.603 70.286 68.868 -0.308 0.000 0.939 53 T HN 0.395 nan 8.240 nan 0.000 0.439 54 R N 2.215 122.561 120.500 -0.257 0.000 2.491 54 R HA 0.244 4.578 4.340 -0.009 0.000 0.283 54 R C 0.205 176.380 176.300 -0.209 0.000 1.072 54 R CA -0.422 55.569 56.100 -0.182 0.000 1.048 54 R CB 0.552 30.820 30.300 -0.053 0.000 0.983 54 R HN 0.560 nan 8.270 nan 0.000 0.450 55 E N 2.020 122.158 120.200 -0.102 0.000 2.349 55 E HA 0.098 4.443 4.350 -0.009 0.000 0.265 55 E C -0.868 175.763 176.600 0.052 0.000 1.064 55 E CA -0.196 56.252 56.400 0.080 0.000 0.886 55 E CB 1.079 30.847 29.700 0.113 0.000 1.036 55 E HN 0.531 nan 8.360 nan 0.000 0.413 56 S N 2.148 117.894 115.700 0.077 0.000 2.558 56 S HA 0.320 4.785 4.470 -0.009 0.000 0.291 56 S C 0.963 175.579 174.600 0.027 0.000 1.306 56 S CA 0.633 58.860 58.200 0.045 0.000 1.056 56 S CB 0.143 63.367 63.200 0.039 0.000 0.836 56 S HN 1.007 nan 8.310 nan 0.000 0.504 57 G N 1.298 110.113 108.800 0.026 0.000 2.179 57 G HA2 -0.231 3.724 3.960 -0.009 0.000 0.257 57 G HA3 -0.231 3.724 3.960 -0.009 0.000 0.257 57 G C -0.020 174.894 174.900 0.025 0.000 1.010 57 G CA 0.148 45.262 45.100 0.023 0.000 0.736 57 G HN 0.719 nan 8.290 nan 0.000 0.513 58 V N 1.251 121.182 119.914 0.029 0.000 2.394 58 V HA 0.461 4.575 4.120 -0.009 0.000 0.282 58 V C -1.460 174.699 176.094 0.109 0.000 1.031 58 V CA -1.735 60.590 62.300 0.041 0.000 0.881 58 V CB 1.726 33.547 31.823 -0.002 0.000 0.982 58 V HN 0.111 nan 8.190 nan 0.000 0.451 59 P HA 0.070 nan 4.420 nan 0.000 0.265 59 P C 0.113 177.519 177.300 0.176 0.000 1.187 59 P CA -0.013 63.205 63.100 0.196 0.000 0.766 59 P CB 0.495 32.362 31.700 0.277 0.000 0.820 60 D N 1.945 122.391 120.400 0.077 0.000 2.384 60 D HA -0.103 4.531 4.640 -0.009 0.000 0.222 60 D C 1.549 177.848 176.300 -0.003 0.000 0.976 60 D CA 0.925 54.949 54.000 0.039 0.000 0.915 60 D CB -0.161 40.646 40.800 0.012 0.000 0.896 60 D HN 0.394 nan 8.370 nan 0.000 0.523 61 R N -0.312 120.157 120.500 -0.053 0.000 2.115 61 R HA 0.013 4.347 4.340 -0.009 0.000 0.230 61 R C 0.442 176.559 176.300 -0.305 0.000 1.111 61 R CA 0.415 56.379 56.100 -0.227 0.000 0.976 61 R CB -0.198 29.873 30.300 -0.382 0.000 0.870 61 R HN 0.116 nan 8.270 nan 0.000 0.445 62 F N 0.531 120.457 119.950 -0.040 0.000 2.420 62 F HA 0.245 4.766 4.527 -0.010 0.000 0.352 62 F C 0.415 176.168 175.800 -0.077 0.000 1.108 62 F CA 0.097 58.061 58.000 -0.060 0.000 1.162 62 F CB 1.504 40.490 39.000 -0.023 0.000 1.118 62 F HN -0.233 nan 8.300 nan 0.000 0.510 63 T N 1.987 116.565 114.554 0.039 0.000 2.933 63 T HA 0.641 4.986 4.350 -0.009 0.000 0.305 63 T C -0.304 174.352 174.700 -0.074 0.000 1.092 63 T CA -0.879 61.212 62.100 -0.014 0.000 1.008 63 T CB 1.754 70.602 68.868 -0.035 0.000 1.102 63 T HN 0.805 nan 8.240 nan 0.000 0.469 64 G N 1.276 110.055 108.800 -0.035 0.000 2.448 64 G HA2 0.726 4.680 3.960 -0.009 0.000 0.324 64 G HA3 0.726 4.680 3.960 -0.009 0.000 0.324 64 G C -0.582 174.372 174.900 0.090 0.000 1.203 64 G CA -0.543 44.548 45.100 -0.014 0.000 0.954 64 G HN 0.904 nan 8.290 nan 0.000 0.480 65 S N -0.596 115.196 115.700 0.154 0.000 2.819 65 S HA 0.959 5.424 4.470 -0.009 0.000 0.299 65 S C 0.097 174.863 174.600 0.276 0.000 1.192 65 S CA -0.111 58.192 58.200 0.171 0.000 0.847 65 S CB 1.457 64.703 63.200 0.078 0.000 1.224 65 S HN 2.597 nan 8.310 nan 0.000 0.537 66 G N -0.444 108.438 108.800 0.137 0.000 2.619 66 G HA2 0.391 4.345 3.960 -0.009 0.000 0.686 66 G HA3 0.391 4.345 3.960 -0.009 0.000 0.686 66 G C -0.532 174.253 174.900 -0.192 0.000 1.256 66 G CA -0.115 44.958 45.100 -0.044 0.000 0.826 66 G HN 1.793 nan 8.290 nan 0.000 0.619 67 S N -0.872 114.511 115.700 -0.528 0.000 2.588 67 S HA 0.873 5.337 4.470 -0.009 0.000 0.269 67 S C 1.178 175.500 174.600 -0.463 0.000 1.157 67 S CA 1.304 59.276 58.200 -0.379 0.000 0.824 67 S CB 1.039 64.174 63.200 -0.108 0.000 1.126 67 S HN 2.996 nan 8.310 nan 0.000 0.464 68 G N 2.008 110.697 108.800 -0.184 0.000 4.766 68 G HA2 -0.335 3.619 3.960 -0.009 0.000 0.314 68 G HA3 -0.335 3.619 3.960 -0.009 0.000 0.314 68 G C 0.776 175.658 174.900 -0.030 0.000 1.427 68 G CA 1.559 46.609 45.100 -0.083 0.000 1.024 68 G HN 2.042 nan 8.290 nan 0.000 0.754 69 T N -2.521 111.955 114.554 -0.130 0.000 3.130 69 T HA 0.489 4.834 4.350 -0.009 0.000 0.288 69 T C -0.460 174.214 174.700 -0.044 0.000 0.936 69 T CA 0.904 63.026 62.100 0.038 0.000 0.897 69 T CB 0.966 69.866 68.868 0.053 0.000 1.178 69 T HN 0.409 nan 8.240 nan 0.000 0.543 70 D N 1.004 121.172 120.400 -0.386 0.000 2.408 70 D HA 0.680 5.314 4.640 -0.009 0.000 0.243 70 D C -1.213 174.765 176.300 -0.536 0.000 1.075 70 D CA -0.248 53.597 54.000 -0.258 0.000 0.832 70 D CB 1.151 41.866 40.800 -0.142 0.000 1.162 70 D HN 0.235 nan 8.370 nan 0.000 0.515 71 F N 0.214 120.268 119.950 0.173 0.000 2.588 71 F HA 0.619 5.140 4.527 -0.010 0.000 0.314 71 F C 0.258 176.279 175.800 0.369 0.000 1.069 71 F CA -0.702 57.463 58.000 0.275 0.000 0.931 71 F CB 2.458 41.654 39.000 0.326 0.000 1.260 71 F HN -0.079 nan 8.300 nan 0.000 0.465 72 T N 2.978 117.825 114.554 0.488 0.000 2.971 72 T HA 0.497 4.841 4.350 -0.009 0.000 0.304 72 T C -1.549 173.084 174.700 -0.112 0.000 1.038 72 T CA -0.451 61.775 62.100 0.210 0.000 1.007 72 T CB 1.742 70.659 68.868 0.083 0.000 1.055 72 T HN 0.434 nan 8.240 nan 0.000 0.451 73 L N 2.999 123.868 121.223 -0.590 0.000 2.343 73 L HA 0.814 5.148 4.340 -0.009 0.000 0.275 73 L C -0.476 176.134 176.870 -0.434 0.000 1.056 73 L CA 0.311 54.636 54.840 -0.859 0.000 0.804 73 L CB 1.560 42.652 42.059 -1.612 0.000 1.203 73 L HN 0.678 nan 8.230 nan 0.000 0.440 74 T N 5.986 120.355 114.554 -0.307 0.000 3.031 74 T HA 0.501 4.845 4.350 -0.009 0.000 0.305 74 T C -0.454 174.118 174.700 -0.214 0.000 0.985 74 T CA -0.146 61.823 62.100 -0.218 0.000 1.008 74 T CB 0.622 69.399 68.868 -0.151 0.000 1.005 74 T HN 0.417 nan 8.240 nan 0.000 0.444 75 I N 3.271 123.683 120.570 -0.263 0.000 2.287 75 I HA 0.166 4.331 4.170 -0.009 0.000 0.290 75 I C 1.809 177.763 176.117 -0.272 0.000 1.069 75 I CA -0.507 60.572 61.300 -0.367 0.000 1.237 75 I CB 1.224 38.958 38.000 -0.443 0.000 1.418 75 I HN 0.757 nan 8.210 nan 0.000 0.481 76 S N 3.017 118.574 115.700 -0.239 0.000 2.400 76 S HA -0.149 4.316 4.470 -0.009 0.000 0.232 76 S C 1.008 175.517 174.600 -0.152 0.000 1.025 76 S CA 0.915 59.016 58.200 -0.164 0.000 0.993 76 S CB -0.026 63.094 63.200 -0.134 0.000 0.808 76 S HN 0.609 nan 8.310 nan 0.000 0.478 77 S N 1.059 116.648 115.700 -0.185 0.000 2.423 77 S HA 0.435 4.900 4.470 -0.009 0.000 0.213 77 S C -0.467 174.033 174.600 -0.166 0.000 1.131 77 S CA -0.541 57.571 58.200 -0.146 0.000 1.155 77 S CB 0.583 63.716 63.200 -0.112 0.000 1.202 77 S HN 0.918 nan 8.310 nan 0.000 0.441 78 V N 3.071 122.893 119.914 -0.154 0.000 2.788 78 V HA 0.513 4.628 4.120 -0.009 0.000 0.307 78 V C -0.004 176.036 176.094 -0.090 0.000 1.069 78 V CA 0.293 62.509 62.300 -0.140 0.000 1.173 78 V CB 0.732 32.495 31.823 -0.100 0.000 0.925 78 V HN 0.799 nan 8.190 nan 0.000 0.492 79 Q N 3.054 122.816 119.800 -0.062 0.000 2.241 79 Q HA 0.767 5.101 4.340 -0.009 0.000 0.262 79 Q C 0.990 176.987 176.000 -0.005 0.000 1.014 79 Q CA 0.027 55.814 55.803 -0.027 0.000 0.885 79 Q CB 1.727 30.462 28.738 -0.006 0.000 1.311 79 Q HN 1.002 nan 8.270 nan 0.000 0.461 80 A N 1.063 123.875 122.820 -0.013 0.000 2.216 80 A HA -0.098 4.216 4.320 -0.009 0.000 0.214 80 A C 0.747 178.336 177.584 0.008 0.000 1.160 80 A CA 1.185 53.211 52.037 -0.017 0.000 0.725 80 A CB -0.239 18.737 19.000 -0.039 0.000 0.784 80 A HN 0.755 nan 8.150 nan 0.000 0.472 81 E N 0.091 120.312 120.200 0.034 0.000 2.479 81 E HA 0.027 4.371 4.350 -0.009 0.000 0.193 81 E C 0.267 176.931 176.600 0.106 0.000 1.049 81 E CA 0.325 56.759 56.400 0.056 0.000 0.870 81 E CB 0.062 29.798 29.700 0.059 0.000 0.944 81 E HN 0.383 nan 8.360 nan 0.000 0.492 82 D N 0.130 120.611 120.400 0.135 0.000 2.349 82 D HA 0.020 4.654 4.640 -0.009 0.000 0.224 82 D C -0.207 176.241 176.300 0.247 0.000 1.029 82 D CA 0.033 54.182 54.000 0.247 0.000 0.879 82 D CB -0.000 40.950 40.800 0.251 0.000 0.906 82 D HN 0.111 nan 8.370 nan 0.000 0.528 83 L N 0.868 122.176 121.223 0.143 0.000 2.640 83 L HA 0.188 4.522 4.340 -0.009 0.000 0.280 83 L C 0.584 177.525 176.870 0.118 0.000 1.229 83 L CA 0.708 55.623 54.840 0.125 0.000 0.919 83 L CB -0.167 41.931 42.059 0.065 0.000 1.168 83 L HN 0.057 nan 8.230 nan 0.000 0.496 84 A N 2.486 125.389 122.820 0.139 0.000 2.519 84 A HA 0.522 4.837 4.320 -0.009 0.000 0.298 84 A C -1.390 176.219 177.584 0.042 0.000 0.963 84 A CA -0.797 51.245 52.037 0.008 0.000 0.624 84 A CB 0.122 18.993 19.000 -0.215 0.000 1.356 84 A HN 0.203 nan 8.150 nan 0.000 0.441 85 V N 1.064 120.940 119.914 -0.063 0.000 2.509 85 V HA 0.455 4.569 4.120 -0.009 0.000 0.284 85 V C -0.835 175.112 176.094 -0.244 0.000 1.047 85 V CA 0.043 62.281 62.300 -0.103 0.000 0.952 85 V CB 0.824 32.523 31.823 -0.207 0.000 0.988 85 V HN 0.679 nan 8.190 nan 0.000 0.469 86 Y N 4.001 124.217 120.300 -0.140 0.000 2.342 86 Y HA 0.541 5.085 4.550 -0.010 0.000 0.338 86 Y C -0.361 175.563 175.900 0.040 0.000 0.965 86 Y CA -0.440 57.698 58.100 0.063 0.000 1.159 86 Y CB 1.129 39.698 38.460 0.183 0.000 1.157 86 Y HN 0.530 nan 8.280 nan 0.000 0.486 87 Y N 2.319 122.868 120.300 0.416 0.000 2.360 87 Y HA 0.491 5.036 4.550 -0.009 0.000 0.337 87 Y C 0.275 176.316 175.900 0.235 0.000 1.039 87 Y CA -1.167 57.126 58.100 0.322 0.000 1.109 87 Y CB 1.251 39.875 38.460 0.273 0.000 1.201 87 Y HN 0.675 nan 8.280 nan 0.000 0.458 88 c N 3.042 121.664 118.600 0.037 0.000 2.376 88 c HA 0.811 5.375 4.570 -0.009 0.000 0.335 88 c C -0.715 173.250 174.090 -0.207 0.000 1.229 88 c CA -1.069 54.948 56.329 -0.520 0.000 1.867 88 c CB 0.810 42.584 42.510 -1.226 0.000 2.319 88 c HN 0.941 nan 8.230 nan 0.000 0.515 89 K N 2.829 123.053 120.400 -0.292 0.000 2.427 89 K HA 0.492 4.806 4.320 -0.009 0.000 0.252 89 K C -0.730 175.659 176.600 -0.352 0.000 0.931 89 K CA -0.071 55.979 56.287 -0.395 0.000 0.793 89 K CB 1.890 33.987 32.500 -0.671 0.000 1.211 89 K HN 0.982 nan 8.250 nan 0.000 0.426 90 Q N 0.988 120.605 119.800 -0.306 0.000 2.227 90 Q HA 0.391 4.725 4.340 -0.009 0.000 0.245 90 Q C -0.458 175.448 176.000 -0.157 0.000 0.926 90 Q CA -0.269 55.420 55.803 -0.189 0.000 0.895 90 Q CB 1.696 30.365 28.738 -0.114 0.000 1.230 90 Q HN 0.497 nan 8.270 nan 0.000 0.450 91 S N 0.056 115.737 115.700 -0.031 0.000 3.078 91 S HA 0.185 4.649 4.470 -0.009 0.000 0.248 91 S C 0.051 174.766 174.600 0.192 0.000 0.857 91 S CA -0.374 57.834 58.200 0.014 0.000 1.139 91 S CB -0.345 62.824 63.200 -0.053 0.000 1.186 91 S HN 0.638 nan 8.310 nan 0.000 0.567 92 N N 3.053 121.853 118.700 0.166 0.000 2.333 92 N HA 0.074 4.808 4.740 -0.009 0.000 0.178 92 N C 0.147 175.699 175.510 0.069 0.000 1.018 92 N CA 0.744 53.876 53.050 0.136 0.000 0.882 92 N CB -0.044 38.454 38.487 0.019 0.000 0.984 92 N HN 0.709 nan 8.380 nan 0.000 0.434 93 N N 0.515 119.240 118.700 0.041 0.000 2.664 93 N HA 0.204 4.939 4.740 -0.009 0.000 0.257 93 N C -0.476 175.040 175.510 0.010 0.000 1.108 93 N CA -0.165 52.898 53.050 0.022 0.000 0.822 93 N CB 0.460 38.952 38.487 0.010 0.000 1.199 93 N HN 0.024 nan 8.380 nan 0.000 0.529 94 L N 0.174 121.406 121.223 0.014 0.000 7.140 94 L HA -0.348 3.986 4.340 -0.009 0.000 0.053 94 L C -0.662 176.188 176.870 -0.033 0.000 1.700 94 L CA 0.906 55.742 54.840 -0.006 0.000 1.567 94 L CB -0.900 41.154 42.059 -0.009 0.000 2.821 94 L HN 0.552 nan 8.230 nan 0.000 1.118 95 R N -0.864 119.600 120.500 -0.060 0.000 2.604 95 R HA 0.717 5.051 4.340 -0.009 0.000 0.281 95 R C -1.424 174.791 176.300 -0.140 0.000 1.020 95 R CA -0.334 55.684 56.100 -0.138 0.000 0.899 95 R CB 2.211 32.409 30.300 -0.169 0.000 1.205 95 R HN 0.490 nan 8.270 nan 0.000 0.450 96 T N 2.242 116.661 114.554 -0.225 0.000 2.971 96 T HA 0.522 4.866 4.350 -0.009 0.000 0.304 96 T C -1.078 173.471 174.700 -0.253 0.000 1.038 96 T CA -0.598 61.418 62.100 -0.141 0.000 1.007 96 T CB 0.855 69.689 68.868 -0.058 0.000 1.055 96 T HN 0.184 nan 8.240 nan 0.000 0.451 97 F N 1.078 120.992 119.950 -0.059 0.000 2.403 97 F HA 0.683 5.204 4.527 -0.010 0.000 0.326 97 F C 1.321 177.124 175.800 0.005 0.000 1.081 97 F CA -0.248 57.720 58.000 -0.053 0.000 1.041 97 F CB 1.075 40.002 39.000 -0.120 0.000 1.234 97 F HN 0.720 nan 8.300 nan 0.000 0.503 98 G N -0.050 108.911 108.800 0.268 0.000 2.588 98 G HA2 0.394 4.348 3.960 -0.009 0.000 0.281 98 G HA3 0.394 4.348 3.960 -0.009 0.000 0.281 98 G C 0.914 175.993 174.900 0.299 0.000 1.236 98 G CA -0.269 44.957 45.100 0.211 0.000 0.969 98 G HN 0.881 nan 8.290 nan 0.000 0.504 99 G N -1.547 107.382 108.800 0.215 0.000 2.511 99 G HA2 0.457 4.412 3.960 -0.009 0.000 0.217 99 G HA3 0.457 4.412 3.960 -0.009 0.000 0.217 99 G C 0.982 176.009 174.900 0.211 0.000 1.133 99 G CA 0.997 46.223 45.100 0.208 0.000 0.792 99 G HN 2.007 nan 8.290 nan 0.000 0.539 100 G N -1.884 106.983 108.800 0.112 0.000 2.675 100 G HA2 0.151 4.105 3.960 -0.009 0.000 0.686 100 G HA3 0.151 4.105 3.960 -0.009 0.000 0.686 100 G C -0.608 174.247 174.900 -0.076 0.000 1.215 100 G CA -0.353 44.605 45.100 -0.236 0.000 0.777 100 G HN 0.591 nan 8.290 nan 0.000 0.638 101 T N 1.875 116.407 114.554 -0.036 0.000 2.815 101 T HA 0.506 4.851 4.350 -0.009 0.000 0.289 101 T C 0.318 175.066 174.700 0.079 0.000 1.000 101 T CA -0.550 61.585 62.100 0.058 0.000 0.958 101 T CB 1.499 70.442 68.868 0.125 0.000 0.944 101 T HN 0.708 nan 8.240 nan 0.000 0.442 102 K N 3.281 123.715 120.400 0.056 0.000 2.276 102 K HA 0.473 4.788 4.320 -0.009 0.000 0.283 102 K C -0.922 175.746 176.600 0.113 0.000 1.044 102 K CA -0.698 55.640 56.287 0.085 0.000 0.944 102 K CB 0.494 33.028 32.500 0.056 0.000 1.012 102 K HN 0.330 nan 8.250 nan 0.000 0.472 103 L N 4.020 125.344 121.223 0.169 0.000 2.325 103 L HA 0.374 4.708 4.340 -0.009 0.000 0.281 103 L C -1.214 175.737 176.870 0.135 0.000 1.004 103 L CA 0.070 54.994 54.840 0.141 0.000 0.823 103 L CB 1.564 43.728 42.059 0.175 0.000 1.236 103 L HN 0.697 nan 8.230 nan 0.000 0.415 104 E N 4.876 125.143 120.200 0.111 0.000 2.227 104 E HA 0.490 4.835 4.350 -0.009 0.000 0.268 104 E C -1.013 175.649 176.600 0.103 0.000 0.907 104 E CA -0.901 55.578 56.400 0.132 0.000 0.786 104 E CB 2.159 31.970 29.700 0.185 0.000 1.191 104 E HN 0.403 nan 8.360 nan 0.000 0.411 105 I N 2.476 123.090 120.570 0.074 0.000 2.365 105 I HA 0.198 4.362 4.170 -0.009 0.000 0.291 105 I C 0.326 176.437 176.117 -0.011 0.000 1.004 105 I CA -0.328 60.977 61.300 0.009 0.000 1.311 105 I CB 0.719 38.692 38.000 -0.046 0.000 1.401 105 I HN 0.351 nan 8.210 nan 0.000 0.491 106 K N 6.181 126.558 120.400 -0.038 0.000 2.143 106 K HA 0.569 4.883 4.320 -0.009 0.000 0.272 106 K C -0.225 176.198 176.600 -0.295 0.000 1.001 106 K CA -0.586 55.640 56.287 -0.101 0.000 0.915 106 K CB 1.609 34.123 32.500 0.023 0.000 1.047 106 K HN 0.613 nan 8.250 nan 0.000 0.458 107 R N -0.021 120.117 120.500 -0.603 0.000 2.764 107 R HA 0.541 4.876 4.340 -0.009 0.000 0.270 107 R C -1.391 174.724 176.300 -0.309 0.000 1.014 107 R CA -0.916 54.918 56.100 -0.443 0.000 0.904 107 R CB 0.711 30.728 30.300 -0.472 0.000 1.236 107 R HN 0.509 nan 8.270 nan 0.000 0.466 108 A N 1.503 124.251 122.820 -0.119 0.000 2.540 108 A HA 0.162 4.477 4.320 -0.009 0.000 0.239 108 A C -0.548 177.092 177.584 0.093 0.000 1.061 108 A CA 0.168 52.208 52.037 0.004 0.000 0.758 108 A CB -0.349 18.656 19.000 0.008 0.000 0.991 108 A HN 0.704 nan 8.150 nan 0.000 0.502 109 D N 0.429 120.945 120.400 0.193 0.000 2.478 109 D HA 0.413 5.048 4.640 -0.009 0.000 0.234 109 D C 0.215 176.658 176.300 0.238 0.000 1.154 109 D CA 1.836 56.015 54.000 0.298 0.000 0.874 109 D CB 0.632 41.566 40.800 0.223 0.000 1.198 109 D HN 0.841 nan 8.370 nan 0.000 0.455 110 A N 0.774 123.780 122.820 0.311 0.000 2.517 110 A HA 0.685 4.999 4.320 -0.009 0.000 0.297 110 A C -0.673 177.050 177.584 0.232 0.000 1.050 110 A CA -0.626 51.545 52.037 0.223 0.000 0.694 110 A CB 1.444 20.548 19.000 0.174 0.000 1.277 110 A HN 0.556 nan 8.150 nan 0.000 0.400 111 A N 3.527 126.438 122.820 0.151 0.000 2.371 111 A HA 0.748 5.062 4.320 -0.009 0.000 0.257 111 A C -2.209 175.403 177.584 0.048 0.000 1.089 111 A CA -1.336 50.750 52.037 0.082 0.000 0.794 111 A CB -0.317 18.721 19.000 0.065 0.000 1.029 111 A HN 0.603 nan 8.150 nan 0.000 0.488 112 P HA 0.167 nan 4.420 nan 0.000 0.272 112 P C -0.491 176.803 177.300 -0.010 0.000 1.223 112 P CA 0.118 63.213 63.100 -0.009 0.000 0.784 112 P CB 0.578 32.073 31.700 -0.342 0.000 0.923 113 T N 1.992 116.563 114.554 0.028 0.000 2.853 113 T HA 0.290 4.634 4.350 -0.009 0.000 0.317 113 T C 0.262 174.967 174.700 0.007 0.000 1.059 113 T CA -0.352 61.763 62.100 0.024 0.000 0.954 113 T CB 0.075 68.983 68.868 0.066 0.000 0.994 113 T HN 0.071 nan 8.240 nan 0.000 0.479 114 V N 3.391 123.290 119.914 -0.026 0.000 2.686 114 V HA 0.644 4.758 4.120 -0.009 0.000 0.295 114 V C 0.295 176.390 176.094 0.002 0.000 1.057 114 V CA -0.563 61.714 62.300 -0.039 0.000 1.012 114 V CB 1.462 33.229 31.823 -0.093 0.000 1.006 114 V HN 0.941 nan 8.190 nan 0.000 0.477 115 S N 3.575 119.287 115.700 0.020 0.000 2.533 115 S HA 0.685 5.149 4.470 -0.009 0.000 0.271 115 S C -0.827 173.642 174.600 -0.218 0.000 1.143 115 S CA -0.478 57.658 58.200 -0.107 0.000 0.891 115 S CB 1.989 65.155 63.200 -0.057 0.000 1.105 115 S HN 0.712 nan 8.310 nan 0.000 0.468 116 I N 1.998 122.337 120.570 -0.385 0.000 2.465 116 I HA 0.643 4.807 4.170 -0.009 0.000 0.291 116 I C -1.983 173.866 176.117 -0.447 0.000 1.014 116 I CA -1.091 60.086 61.300 -0.205 0.000 1.093 116 I CB 0.936 38.992 38.000 0.093 0.000 1.267 116 I HN 0.626 nan 8.210 nan 0.000 0.431 117 F N 7.832 127.849 119.950 0.111 0.000 2.434 117 F HA 0.519 5.040 4.527 -0.010 0.000 0.355 117 F C -2.255 173.490 175.800 -0.092 0.000 1.115 117 F CA -2.301 55.685 58.000 -0.023 0.000 1.010 117 F CB 0.922 39.912 39.000 -0.016 0.000 1.234 117 F HN 0.250 nan 8.300 nan 0.000 0.439 118 P HA 0.168 nan 4.420 nan 0.000 0.272 118 P C -2.466 174.724 177.300 -0.182 0.000 1.223 118 P CA -1.089 61.765 63.100 -0.411 0.000 0.784 118 P CB 0.051 31.189 31.700 -0.936 0.000 0.923 119 P HA -0.008 nan 4.420 nan 0.000 0.266 119 P C -0.143 177.054 177.300 -0.172 0.000 1.193 119 P CA 0.294 63.239 63.100 -0.259 0.000 0.770 119 P CB 0.088 31.471 31.700 -0.528 0.000 0.836 120 S N 0.493 116.113 115.700 -0.132 0.000 2.580 120 S HA 0.129 4.593 4.470 -0.009 0.000 0.274 120 S C 1.436 175.989 174.600 -0.078 0.000 1.329 120 S CA 0.057 58.204 58.200 -0.090 0.000 1.036 120 S CB 0.644 63.797 63.200 -0.078 0.000 0.919 120 S HN 0.491 nan 8.310 nan 0.000 0.515 121 S N 1.747 117.418 115.700 -0.048 0.000 2.383 121 S HA -0.222 4.242 4.470 -0.009 0.000 0.229 121 S C 1.358 175.938 174.600 -0.032 0.000 1.030 121 S CA 1.338 59.521 58.200 -0.028 0.000 1.002 121 S CB -0.836 62.357 63.200 -0.012 0.000 0.829 121 S HN 0.810 nan 8.310 nan 0.000 0.467 122 E N 1.398 121.575 120.200 -0.038 0.000 2.097 122 E HA -0.203 4.142 4.350 -0.009 0.000 0.196 122 E C 2.290 178.863 176.600 -0.044 0.000 1.000 122 E CA 1.684 58.062 56.400 -0.037 0.000 0.804 122 E CB -0.302 29.373 29.700 -0.041 0.000 0.740 122 E HN 0.788 nan 8.360 nan 0.000 0.454 123 Q N 0.143 119.906 119.800 -0.061 0.000 2.096 123 Q HA -0.056 4.279 4.340 -0.009 0.000 0.197 123 Q C 2.082 178.040 176.000 -0.070 0.000 0.964 123 Q CA 0.666 56.426 55.803 -0.072 0.000 0.838 123 Q CB 0.005 28.684 28.738 -0.098 0.000 0.906 123 Q HN 0.297 nan 8.270 nan 0.000 0.444 124 L N 0.376 121.553 121.223 -0.077 0.000 2.349 124 L HA -0.146 4.188 4.340 -0.009 0.000 0.220 124 L C 2.269 179.130 176.870 -0.016 0.000 1.130 124 L CA 1.032 55.840 54.840 -0.053 0.000 0.791 124 L CB -0.289 41.751 42.059 -0.031 0.000 0.918 124 L HN 0.271 nan 8.230 nan 0.000 0.444 125 T N -1.469 113.074 114.554 -0.019 0.000 3.072 125 T HA -0.059 4.285 4.350 -0.009 0.000 0.266 125 T C 1.714 176.408 174.700 -0.010 0.000 1.127 125 T CA 1.201 63.296 62.100 -0.009 0.000 1.107 125 T CB -0.001 68.860 68.868 -0.011 0.000 0.910 125 T HN 0.524 nan 8.240 nan 0.000 0.513 126 S N -0.850 114.839 115.700 -0.018 0.000 2.559 126 S HA 0.445 4.909 4.470 -0.009 0.000 0.226 126 S C 1.406 175.998 174.600 -0.014 0.000 1.000 126 S CA 0.478 58.668 58.200 -0.017 0.000 0.948 126 S CB 0.429 63.614 63.200 -0.025 0.000 0.870 126 S HN 0.596 nan 8.310 nan 0.000 0.497 127 G N -0.199 108.595 108.800 -0.010 0.000 2.142 127 G HA2 0.172 4.127 3.960 -0.009 0.000 0.225 127 G HA3 0.172 4.127 3.960 -0.009 0.000 0.225 127 G C 0.205 175.100 174.900 -0.007 0.000 1.015 127 G CA -0.322 44.778 45.100 0.000 0.000 0.716 127 G HN 1.446 nan 8.290 nan 0.000 0.508 128 G N -1.249 107.533 108.800 -0.030 0.000 2.760 128 G HA2 0.853 4.808 3.960 -0.009 0.000 0.296 128 G HA3 0.853 4.808 3.960 -0.009 0.000 0.296 128 G C -0.536 174.301 174.900 -0.104 0.000 1.427 128 G CA 0.402 45.474 45.100 -0.048 0.000 1.109 128 G HN 1.671 nan 8.290 nan 0.000 0.553 129 A N 1.184 123.918 122.820 -0.143 0.000 2.330 129 A HA 0.866 5.180 4.320 -0.009 0.000 0.327 129 A C 0.007 177.446 177.584 -0.241 0.000 1.155 129 A CA -0.632 51.230 52.037 -0.292 0.000 0.803 129 A CB 1.627 20.282 19.000 -0.574 0.000 1.208 129 A HN 0.887 nan 8.150 nan 0.000 0.477 130 S N 1.241 116.798 115.700 -0.238 0.000 2.669 130 S HA 0.456 4.921 4.470 -0.009 0.000 0.315 130 S C -0.483 174.023 174.600 -0.158 0.000 1.106 130 S CA -0.416 57.678 58.200 -0.176 0.000 1.107 130 S CB 1.063 64.189 63.200 -0.122 0.000 0.990 130 S HN 0.582 nan 8.310 nan 0.000 0.471 131 V N 4.147 123.962 119.914 -0.166 0.000 2.407 131 V HA 0.457 4.571 4.120 -0.009 0.000 0.278 131 V C -0.117 176.027 176.094 0.082 0.000 1.037 131 V CA -0.584 61.695 62.300 -0.034 0.000 0.900 131 V CB 1.345 33.127 31.823 -0.068 0.000 0.983 131 V HN 0.594 nan 8.190 nan 0.000 0.459 132 V N 4.401 124.491 119.914 0.294 0.000 2.409 132 V HA 0.315 4.430 4.120 -0.009 0.000 0.291 132 V C -0.117 176.339 176.094 0.603 0.000 1.020 132 V CA -0.466 62.073 62.300 0.397 0.000 0.848 132 V CB 1.669 33.644 31.823 0.253 0.000 0.990 132 V HN 1.013 nan 8.190 nan 0.000 0.430 133 c N 6.611 125.575 118.600 0.606 0.000 2.295 133 c HA 0.682 5.246 4.570 -0.009 0.000 0.331 133 c C -0.455 173.849 174.090 0.358 0.000 1.280 133 c CA -0.626 55.928 56.329 0.375 0.000 1.746 133 c CB -0.191 42.352 42.510 0.055 0.000 2.328 133 c HN 0.779 nan 8.230 nan 0.000 0.521 134 F N 7.357 127.423 119.950 0.193 0.000 2.427 134 F HA 0.694 5.217 4.527 -0.007 0.000 0.348 134 F C -1.058 174.808 175.800 0.110 0.000 1.125 134 F CA -0.859 57.257 58.000 0.194 0.000 0.989 134 F CB 0.723 39.950 39.000 0.378 0.000 1.165 134 F HN 0.342 nan 8.300 nan 0.000 0.442 135 L N 6.158 127.081 121.223 -0.500 0.000 2.282 135 L HA 0.417 4.752 4.340 -0.009 0.000 0.288 135 L C -0.293 176.319 176.870 -0.430 0.000 1.033 135 L CA -0.503 54.117 54.840 -0.366 0.000 0.807 135 L CB 1.341 43.188 42.059 -0.352 0.000 1.209 135 L HN 0.634 nan 8.230 nan 0.000 0.423 136 N N 2.388 120.974 118.700 -0.191 0.000 2.238 136 N HA 0.287 5.021 4.740 -0.009 0.000 0.302 136 N C -0.774 174.779 175.510 0.071 0.000 1.072 136 N CA -0.554 52.414 53.050 -0.137 0.000 0.792 136 N CB 0.976 39.476 38.487 0.022 0.000 1.425 136 N HN 0.562 nan 8.380 nan 0.000 0.478 137 N N 1.631 120.301 118.700 -0.051 0.000 2.714 137 N HA -0.207 4.527 4.740 -0.009 0.000 0.253 137 N C -1.394 174.140 175.510 0.040 0.000 1.024 137 N CA 1.035 54.061 53.050 -0.040 0.000 0.726 137 N CB -1.589 36.915 38.487 0.027 0.000 0.908 137 N HN 0.440 nan 8.380 nan 0.000 0.542 138 F N -1.838 118.139 119.950 0.045 0.000 2.575 138 F HA 0.833 5.355 4.527 -0.008 0.000 0.330 138 F C -0.225 175.732 175.800 0.261 0.000 1.056 138 F CA -1.450 56.570 58.000 0.033 0.000 0.964 138 F CB 1.371 40.233 39.000 -0.230 0.000 1.258 138 F HN 0.023 nan 8.300 nan 0.000 0.484 139 Y N 2.040 122.577 120.300 0.395 0.000 2.519 139 Y HA 0.546 5.093 4.550 -0.006 0.000 0.336 139 Y C -2.892 173.352 175.900 0.572 0.000 1.089 139 Y CA -2.306 56.061 58.100 0.446 0.000 1.025 139 Y CB 2.554 41.163 38.460 0.247 0.000 1.318 139 Y HN 0.511 nan 8.280 nan 0.000 0.452 140 P HA 0.094 nan 4.420 nan 0.000 0.293 140 P C -0.202 177.058 177.300 -0.067 0.000 1.298 140 P CA -0.010 62.552 63.100 -0.896 0.000 0.757 140 P CB 1.216 32.523 31.700 -0.655 0.000 1.262 141 K N -0.602 119.613 120.400 -0.309 0.000 2.103 141 K HA -0.066 4.248 4.320 -0.009 0.000 0.204 141 K C 0.270 176.840 176.600 -0.050 0.000 1.052 141 K CA 0.796 56.823 56.287 -0.434 0.000 0.945 141 K CB -0.432 31.415 32.500 -1.088 0.000 0.722 141 K HN 0.327 nan 8.250 nan 0.000 0.443 142 D N 1.363 121.698 120.400 -0.109 0.000 2.520 142 D HA -0.014 4.620 4.640 -0.009 0.000 0.243 142 D C -0.415 175.993 176.300 0.180 0.000 1.160 142 D CA 1.009 54.995 54.000 -0.023 0.000 0.877 142 D CB 0.432 41.176 40.800 -0.093 0.000 1.150 142 D HN 0.244 nan 8.370 nan 0.000 0.494 143 I N 2.248 122.970 120.570 0.254 0.000 2.842 143 I HA 0.170 4.335 4.170 -0.009 0.000 0.297 143 I C -1.324 174.894 176.117 0.168 0.000 1.380 143 I CA -0.704 60.724 61.300 0.213 0.000 1.018 143 I CB 2.197 40.230 38.000 0.055 0.000 1.311 143 I HN 0.192 nan 8.210 nan 0.000 0.439 144 N N 5.443 124.172 118.700 0.049 0.000 2.269 144 N HA 0.646 5.380 4.740 -0.009 0.000 0.304 144 N C -2.077 173.402 175.510 -0.051 0.000 1.072 144 N CA -0.327 52.740 53.050 0.028 0.000 0.802 144 N CB 2.540 41.039 38.487 0.020 0.000 1.348 144 N HN 0.317 nan 8.380 nan 0.000 0.484 145 V N 2.554 122.442 119.914 -0.044 0.000 2.588 145 V HA 0.425 4.540 4.120 -0.009 0.000 0.304 145 V C -0.290 175.747 176.094 -0.095 0.000 1.042 145 V CA -0.773 61.449 62.300 -0.129 0.000 0.877 145 V CB 1.869 33.602 31.823 -0.151 0.000 0.996 145 V HN 0.622 nan 8.190 nan 0.000 0.425 146 K N 3.134 123.422 120.400 -0.187 0.000 2.270 146 K HA 0.513 4.827 4.320 -0.009 0.000 0.255 146 K C -1.912 174.564 176.600 -0.207 0.000 0.936 146 K CA -0.589 55.639 56.287 -0.099 0.000 0.809 146 K CB 1.654 34.116 32.500 -0.063 0.000 1.131 146 K HN 0.629 nan 8.250 nan 0.000 0.427 147 W N 3.196 124.495 121.300 -0.000 0.000 2.529 147 W HA 0.408 5.063 4.660 -0.009 0.000 0.321 147 W C -0.334 176.175 176.519 -0.018 0.000 1.047 147 W CA -0.603 56.746 57.345 0.007 0.000 1.216 147 W CB 1.605 31.084 29.460 0.032 0.000 1.357 147 W HN 0.257 nan 8.180 nan 0.000 0.489 148 K N 3.985 124.503 120.400 0.197 0.000 2.345 148 K HA 0.575 4.889 4.320 -0.009 0.000 0.255 148 K C -0.879 175.725 176.600 0.007 0.000 0.934 148 K CA -0.765 55.559 56.287 0.062 0.000 0.801 148 K CB 1.958 34.450 32.500 -0.013 0.000 1.137 148 K HN 0.366 nan 8.250 nan 0.000 0.424 149 I N 3.391 123.890 120.570 -0.119 0.000 2.390 149 I HA 0.103 4.267 4.170 -0.009 0.000 0.283 149 I C -0.571 175.326 176.117 -0.366 0.000 1.016 149 I CA -0.270 60.816 61.300 -0.357 0.000 1.151 149 I CB 1.236 38.969 38.000 -0.445 0.000 1.293 149 I HN 0.718 nan 8.210 nan 0.000 0.458 150 D N 5.151 125.348 120.400 -0.338 0.000 2.907 150 D HA -0.181 4.454 4.640 -0.009 0.000 0.226 150 D C 1.093 177.312 176.300 -0.135 0.000 1.141 150 D CA 1.602 55.475 54.000 -0.212 0.000 0.779 150 D CB -0.959 39.746 40.800 -0.158 0.000 1.095 150 D HN 1.098 nan 8.370 nan 0.000 0.430 151 G N -1.684 107.042 108.800 -0.123 0.000 2.234 151 G HA2 -0.286 3.669 3.960 -0.009 0.000 0.235 151 G HA3 -0.286 3.669 3.960 -0.009 0.000 0.235 151 G C 0.452 175.312 174.900 -0.067 0.000 0.997 151 G CA 0.445 45.497 45.100 -0.080 0.000 0.623 151 G HN 0.556 nan 8.290 nan 0.000 0.514 152 S N 0.406 116.055 115.700 -0.085 0.000 2.585 152 S HA 0.506 4.971 4.470 -0.009 0.000 0.277 152 S C 0.061 174.636 174.600 -0.042 0.000 1.241 152 S CA -0.426 57.735 58.200 -0.064 0.000 1.041 152 S CB 1.962 65.115 63.200 -0.079 0.000 0.987 152 S HN 0.443 nan 8.310 nan 0.000 0.512 153 E N 1.817 122.007 120.200 -0.016 0.000 2.257 153 E HA 0.101 4.446 4.350 -0.009 0.000 0.278 153 E C -0.517 176.099 176.600 0.027 0.000 1.049 153 E CA -0.417 55.993 56.400 0.017 0.000 0.876 153 E CB 0.424 30.134 29.700 0.017 0.000 1.035 153 E HN 0.210 nan 8.360 nan 0.000 0.419 154 R N 3.351 123.892 120.500 0.069 0.000 2.255 154 R HA 0.163 4.497 4.340 -0.009 0.000 0.326 154 R C 0.203 176.559 176.300 0.093 0.000 0.986 154 R CA -0.042 56.096 56.100 0.062 0.000 0.847 154 R CB 1.316 31.649 30.300 0.054 0.000 1.111 154 R HN 0.749 nan 8.270 nan 0.000 0.452 155 Q N 1.131 120.965 119.800 0.056 0.000 2.431 155 Q HA 0.134 4.468 4.340 -0.009 0.000 0.244 155 Q C -0.309 175.714 176.000 0.037 0.000 0.880 155 Q CA 0.233 56.073 55.803 0.062 0.000 0.954 155 Q CB 0.559 29.326 28.738 0.050 0.000 1.105 155 Q HN 0.559 nan 8.270 nan 0.000 0.558 156 N N 0.198 118.908 118.700 0.017 0.000 2.520 156 N HA 0.307 5.042 4.740 -0.009 0.000 0.273 156 N C 0.312 175.808 175.510 -0.023 0.000 1.155 156 N CA 0.646 53.698 53.050 0.004 0.000 0.967 156 N CB 0.990 39.481 38.487 0.006 0.000 1.092 156 N HN 0.288 nan 8.380 nan 0.000 0.457 157 G N 0.038 108.822 108.800 -0.027 0.000 2.132 157 G HA2 -0.224 3.730 3.960 -0.009 0.000 0.228 157 G HA3 -0.224 3.730 3.960 -0.009 0.000 0.228 157 G C -0.418 174.425 174.900 -0.095 0.000 1.000 157 G CA -0.256 44.810 45.100 -0.056 0.000 0.693 157 G HN 0.433 nan 8.290 nan 0.000 0.515 158 V N 0.888 120.768 119.914 -0.056 0.000 2.417 158 V HA 0.778 4.892 4.120 -0.009 0.000 0.291 158 V C 0.417 176.522 176.094 0.018 0.000 1.024 158 V CA -0.703 61.569 62.300 -0.047 0.000 0.861 158 V CB 1.838 33.677 31.823 0.027 0.000 0.985 158 V HN 0.302 nan 8.190 nan 0.000 0.436 159 L N 4.785 126.021 121.223 0.022 0.000 2.408 159 L HA 0.581 4.915 4.340 -0.009 0.000 0.268 159 L C -0.439 176.462 176.870 0.052 0.000 0.986 159 L CA -0.385 54.483 54.840 0.046 0.000 0.820 159 L CB 2.276 44.353 42.059 0.030 0.000 1.303 159 L HN 0.677 nan 8.230 nan 0.000 0.411 160 N N 0.918 119.650 118.700 0.054 0.000 2.384 160 N HA 0.675 5.409 4.740 -0.009 0.000 0.301 160 N C -1.226 174.261 175.510 -0.039 0.000 1.133 160 N CA -0.640 52.374 53.050 -0.060 0.000 0.853 160 N CB 2.197 40.596 38.487 -0.147 0.000 1.241 160 N HN 0.360 nan 8.380 nan 0.000 0.502 161 S N 0.612 116.191 115.700 -0.201 0.000 2.592 161 S HA 0.333 4.798 4.470 -0.009 0.000 0.275 161 S C -1.769 172.800 174.600 -0.053 0.000 1.169 161 S CA -0.692 57.524 58.200 0.026 0.000 0.958 161 S CB 0.614 63.860 63.200 0.077 0.000 1.095 161 S HN 0.486 nan 8.310 nan 0.000 0.471 162 W N 2.962 124.324 121.300 0.103 0.000 2.448 162 W HA 0.399 5.051 4.660 -0.013 0.000 0.339 162 W C 0.830 177.422 176.519 0.121 0.000 1.124 162 W CA -0.640 56.773 57.345 0.113 0.000 1.262 162 W CB 1.710 31.211 29.460 0.068 0.000 1.251 162 W HN 0.759 nan 8.180 nan 0.000 0.597 163 T N -1.142 113.619 114.554 0.344 0.000 2.902 163 T HA 0.166 4.510 4.350 -0.009 0.000 0.280 163 T C 0.009 174.886 174.700 0.295 0.000 0.992 163 T CA -0.774 61.480 62.100 0.255 0.000 1.015 163 T CB 1.416 70.397 68.868 0.188 0.000 1.044 163 T HN 0.178 nan 8.240 nan 0.000 0.520 164 D N 1.420 121.941 120.400 0.201 0.000 2.423 164 D HA 0.049 4.683 4.640 -0.009 0.000 0.238 164 D C 0.479 176.843 176.300 0.108 0.000 1.142 164 D CA 0.110 54.217 54.000 0.179 0.000 0.884 164 D CB 0.609 41.474 40.800 0.108 0.000 1.199 164 D HN 0.679 nan 8.370 nan 0.000 0.438 165 Q N 1.226 121.041 119.800 0.025 0.000 2.386 165 Q HA -0.076 4.258 4.340 -0.009 0.000 0.282 165 Q C -0.192 175.695 176.000 -0.187 0.000 1.050 165 Q CA -0.000 55.584 55.803 -0.364 0.000 0.918 165 Q CB 0.684 29.124 28.738 -0.498 0.000 1.266 165 Q HN 0.340 nan 8.270 nan 0.000 0.423 166 D N 1.693 121.961 120.400 -0.220 0.000 2.383 166 D HA -0.055 4.579 4.640 -0.009 0.000 0.252 166 D C 0.723 176.972 176.300 -0.086 0.000 1.166 166 D CA 0.267 54.199 54.000 -0.113 0.000 0.879 166 D CB 1.275 42.012 40.800 -0.104 0.000 1.164 166 D HN 0.702 nan 8.370 nan 0.000 0.462 167 S N 3.813 119.487 115.700 -0.043 0.000 2.440 167 S HA -0.186 4.278 4.470 -0.009 0.000 0.240 167 S C 1.254 175.838 174.600 -0.027 0.000 1.014 167 S CA 1.326 59.513 58.200 -0.023 0.000 0.980 167 S CB 0.152 63.350 63.200 -0.004 0.000 0.775 167 S HN 0.546 nan 8.310 nan 0.000 0.499 168 K N 0.177 120.555 120.400 -0.037 0.000 2.273 168 K HA 0.130 4.444 4.320 -0.009 0.000 0.206 168 K C 0.884 177.455 176.600 -0.047 0.000 1.072 168 K CA 0.901 57.169 56.287 -0.032 0.000 0.953 168 K CB -0.091 32.397 32.500 -0.021 0.000 1.043 168 K HN 0.491 nan 8.250 nan 0.000 0.477 169 D N -0.376 119.987 120.400 -0.061 0.000 2.440 169 D HA 0.108 4.742 4.640 -0.009 0.000 0.216 169 D C -0.376 175.853 176.300 -0.117 0.000 1.150 169 D CA -0.217 53.739 54.000 -0.073 0.000 0.832 169 D CB 0.718 41.488 40.800 -0.050 0.000 0.992 169 D HN -0.058 nan 8.370 nan 0.000 0.502 170 S N -1.002 114.610 115.700 -0.146 0.000 3.476 170 S HA -0.189 4.275 4.470 -0.009 0.000 0.309 170 S C 0.563 175.000 174.600 -0.273 0.000 1.222 170 S CA 1.089 59.158 58.200 -0.217 0.000 0.922 170 S CB -2.673 60.385 63.200 -0.237 0.000 1.023 170 S HN 0.847 nan 8.310 nan 0.000 0.591 171 T N -1.404 113.008 114.554 -0.236 0.000 2.944 171 T HA 0.772 5.116 4.350 -0.009 0.000 0.284 171 T C -0.242 174.228 174.700 -0.383 0.000 1.010 171 T CA -0.648 61.329 62.100 -0.205 0.000 1.025 171 T CB 1.246 70.052 68.868 -0.104 0.000 1.079 171 T HN 0.195 nan 8.240 nan 0.000 0.516 172 Y N -0.512 119.640 120.300 -0.247 0.000 2.650 172 Y HA 0.691 5.237 4.550 -0.008 0.000 0.331 172 Y C 0.581 176.043 175.900 -0.730 0.000 1.082 172 Y CA -0.742 57.127 58.100 -0.385 0.000 1.171 172 Y CB 2.554 40.810 38.460 -0.340 0.000 1.326 172 Y HN 0.856 nan 8.280 nan 0.000 0.513 173 S N 1.007 116.555 115.700 -0.254 0.000 2.570 173 S HA 0.769 5.233 4.470 -0.009 0.000 0.270 173 S C -1.475 173.113 174.600 -0.020 0.000 1.149 173 S CA -0.922 57.134 58.200 -0.240 0.000 0.837 173 S CB 2.174 65.326 63.200 -0.079 0.000 1.124 173 S HN 0.584 nan 8.310 nan 0.000 0.465 174 M N -0.299 119.249 119.600 -0.086 0.000 2.643 174 M HA 0.773 5.247 4.480 -0.009 0.000 0.276 174 M C -1.502 174.711 176.300 -0.145 0.000 1.200 174 M CA -0.568 54.596 55.300 -0.226 0.000 0.863 174 M CB 1.620 33.737 32.600 -0.806 0.000 1.711 174 M HN 0.499 nan 8.290 nan 0.000 0.492 175 S N 0.431 116.095 115.700 -0.060 0.000 2.561 175 S HA 0.809 5.273 4.470 -0.009 0.000 0.303 175 S C -0.878 173.742 174.600 0.033 0.000 1.110 175 S CA -0.479 57.789 58.200 0.113 0.000 1.034 175 S CB 1.619 64.961 63.200 0.237 0.000 1.010 175 S HN 1.047 nan 8.310 nan 0.000 0.482 176 S N 2.480 118.260 115.700 0.134 0.000 2.429 176 S HA 0.590 5.055 4.470 -0.009 0.000 0.302 176 S C -0.543 174.260 174.600 0.338 0.000 1.115 176 S CA -0.340 57.998 58.200 0.231 0.000 1.095 176 S CB 0.374 63.777 63.200 0.339 0.000 0.987 176 S HN 0.786 nan 8.310 nan 0.000 0.474 177 T N 5.821 120.464 114.554 0.149 0.000 2.770 177 T HA 0.410 4.755 4.350 -0.009 0.000 0.283 177 T C -0.801 173.786 174.700 -0.188 0.000 0.988 177 T CA -0.410 61.697 62.100 0.013 0.000 0.957 177 T CB 0.932 69.798 68.868 -0.004 0.000 0.930 177 T HN 0.553 nan 8.240 nan 0.000 0.443 178 L N 4.380 125.335 121.223 -0.446 0.000 2.265 178 L HA 0.516 4.850 4.340 -0.009 0.000 0.289 178 L C -0.118 176.569 176.870 -0.305 0.000 1.033 178 L CA 0.142 54.644 54.840 -0.564 0.000 0.814 178 L CB 0.862 42.282 42.059 -1.065 0.000 1.203 178 L HN 0.525 nan 8.230 nan 0.000 0.423 179 T N 6.743 121.180 114.554 -0.194 0.000 2.749 179 T HA 0.645 4.989 4.350 -0.009 0.000 0.287 179 T C -0.141 174.508 174.700 -0.085 0.000 0.970 179 T CA -0.157 61.868 62.100 -0.124 0.000 0.980 179 T CB 0.494 69.312 68.868 -0.084 0.000 0.924 179 T HN 0.464 nan 8.240 nan 0.000 0.456 180 L N 2.115 123.298 121.223 -0.068 0.000 2.257 180 L HA 0.672 5.007 4.340 -0.009 0.000 0.257 180 L C 0.721 177.591 176.870 -0.000 0.000 1.033 180 L CA -1.239 53.598 54.840 -0.005 0.000 0.835 180 L CB 2.094 44.192 42.059 0.064 0.000 1.398 180 L HN 0.579 nan 8.230 nan 0.000 0.429 181 T N -3.463 111.114 114.554 0.039 0.000 2.918 181 T HA 0.218 4.562 4.350 -0.009 0.000 0.283 181 T C 0.736 175.483 174.700 0.077 0.000 1.001 181 T CA -0.752 61.370 62.100 0.037 0.000 1.041 181 T CB 1.712 70.603 68.868 0.038 0.000 1.028 181 T HN 0.655 nan 8.240 nan 0.000 0.511 182 K N 0.495 120.931 120.400 0.060 0.000 2.089 182 K HA -0.237 4.077 4.320 -0.009 0.000 0.210 182 K C 1.249 177.937 176.600 0.148 0.000 1.048 182 K CA 2.108 58.456 56.287 0.103 0.000 0.926 182 K CB -0.298 32.239 32.500 0.063 0.000 0.714 182 K HN 0.612 nan 8.250 nan 0.000 0.448 183 D N 0.658 121.117 120.400 0.098 0.000 2.078 183 D HA -0.153 4.482 4.640 -0.009 0.000 0.193 183 D C 1.829 178.191 176.300 0.103 0.000 0.990 183 D CA 1.218 55.266 54.000 0.080 0.000 0.827 183 D CB -0.285 40.544 40.800 0.050 0.000 0.975 183 D HN 0.348 nan 8.370 nan 0.000 0.451 184 E N -0.474 119.801 120.200 0.125 0.000 2.097 184 E HA -0.233 4.111 4.350 -0.009 0.000 0.196 184 E C 2.026 178.789 176.600 0.271 0.000 1.000 184 E CA 0.861 57.364 56.400 0.172 0.000 0.804 184 E CB -0.229 29.566 29.700 0.158 0.000 0.740 184 E HN 0.357 nan 8.360 nan 0.000 0.454 185 Y N 1.460 121.846 120.300 0.144 0.000 2.352 185 Y HA -0.130 4.413 4.550 -0.010 0.000 0.292 185 Y C 1.615 177.649 175.900 0.223 0.000 1.136 185 Y CA 1.337 59.553 58.100 0.194 0.000 1.227 185 Y CB 0.209 38.704 38.460 0.059 0.000 0.991 185 Y HN -0.009 nan 8.280 nan 0.000 0.545 186 E N -0.788 119.472 120.200 0.099 0.000 2.385 186 E HA -0.022 4.323 4.350 -0.009 0.000 0.194 186 E C 1.737 178.293 176.600 -0.074 0.000 1.013 186 E CA -0.108 56.286 56.400 -0.009 0.000 0.866 186 E CB 0.160 29.892 29.700 0.054 0.000 0.832 186 E HN 0.289 nan 8.360 nan 0.000 0.500 187 R N 0.414 120.851 120.500 -0.105 0.000 2.316 187 R HA 0.073 4.407 4.340 -0.009 0.000 0.202 187 R C 0.068 175.977 176.300 -0.651 0.000 1.029 187 R CA 0.675 56.569 56.100 -0.344 0.000 1.018 187 R CB -0.133 29.930 30.300 -0.396 0.000 0.888 187 R HN 0.316 nan 8.270 nan 0.000 0.471 188 H N -2.682 116.339 119.070 -0.080 0.000 2.960 188 H HA 0.283 4.834 4.556 -0.008 0.000 0.338 188 H C 0.545 175.761 175.328 -0.187 0.000 1.261 188 H CA -0.700 55.250 56.048 -0.162 0.000 1.136 188 H CB 1.620 31.228 29.762 -0.257 0.000 1.875 188 H HN -0.184 nan 8.280 nan 0.000 0.550 189 N N -0.709 117.922 118.700 -0.114 0.000 2.782 189 N HA 0.042 4.777 4.740 -0.009 0.000 0.244 189 N C -0.190 175.202 175.510 -0.196 0.000 1.029 189 N CA 0.220 53.212 53.050 -0.096 0.000 0.999 189 N CB 0.711 39.163 38.487 -0.058 0.000 1.634 189 N HN 0.289 nan 8.380 nan 0.000 0.478 190 S N -0.096 115.398 115.700 -0.343 0.000 2.513 190 S HA 0.384 4.848 4.470 -0.009 0.000 0.276 190 S C -1.574 172.633 174.600 -0.655 0.000 1.254 190 S CA -0.331 57.655 58.200 -0.357 0.000 1.053 190 S CB 0.141 63.208 63.200 -0.221 0.000 0.958 190 S HN 0.250 nan 8.310 nan 0.000 0.491 191 Y N 1.838 121.891 120.300 -0.411 0.000 2.406 191 Y HA 0.468 5.012 4.550 -0.010 0.000 0.340 191 Y C 0.303 176.098 175.900 -0.176 0.000 0.975 191 Y CA -0.670 57.242 58.100 -0.314 0.000 1.056 191 Y CB 2.483 40.642 38.460 -0.501 0.000 1.210 191 Y HN 0.494 nan 8.280 nan 0.000 0.448 192 T N 2.183 116.827 114.554 0.150 0.000 2.933 192 T HA 0.548 4.892 4.350 -0.009 0.000 0.305 192 T C -1.182 173.445 174.700 -0.122 0.000 1.092 192 T CA -0.801 61.309 62.100 0.018 0.000 1.008 192 T CB 0.789 69.630 68.868 -0.045 0.000 1.102 192 T HN 0.778 nan 8.240 nan 0.000 0.469 193 c N 1.319 119.684 118.600 -0.391 0.000 2.563 193 c HA 0.884 5.449 4.570 -0.009 0.000 0.314 193 c C -0.792 173.037 174.090 -0.435 0.000 1.199 193 c CA -0.857 55.004 56.329 -0.780 0.000 1.564 193 c CB 0.824 42.493 42.510 -1.401 0.000 2.173 193 c HN 0.956 nan 8.230 nan 0.000 0.485 194 E N 1.524 121.492 120.200 -0.386 0.000 2.218 194 E HA 0.599 4.943 4.350 -0.009 0.000 0.263 194 E C -0.716 175.747 176.600 -0.228 0.000 0.879 194 E CA -0.415 55.842 56.400 -0.239 0.000 0.762 194 E CB 2.141 31.744 29.700 -0.161 0.000 1.166 194 E HN 0.982 nan 8.360 nan 0.000 0.415 195 A N 2.830 125.529 122.820 -0.201 0.000 2.252 195 A HA 0.410 4.724 4.320 -0.009 0.000 0.309 195 A C -0.194 177.314 177.584 -0.127 0.000 1.285 195 A CA -0.421 51.498 52.037 -0.196 0.000 0.900 195 A CB 0.641 19.489 19.000 -0.253 0.000 1.157 195 A HN 0.467 nan 8.150 nan 0.000 0.536 196 T N 3.537 118.037 114.554 -0.090 0.000 2.743 196 T HA 0.386 4.730 4.350 -0.009 0.000 0.292 196 T C -0.277 174.435 174.700 0.021 0.000 0.972 196 T CA 0.083 62.162 62.100 -0.036 0.000 0.967 196 T CB -0.108 68.740 68.868 -0.034 0.000 0.926 196 T HN 0.748 nan 8.240 nan 0.000 0.459 197 H N 1.967 120.979 119.070 -0.096 0.000 2.812 197 H HA 0.351 4.905 4.556 -0.004 0.000 0.355 197 H C 0.857 176.161 175.328 -0.041 0.000 1.207 197 H CA -0.879 55.120 56.048 -0.082 0.000 1.217 197 H CB 1.764 31.466 29.762 -0.099 0.000 1.874 197 H HN 0.567 nan 8.280 nan 0.000 0.581 198 K N -0.674 119.457 120.400 -0.449 0.000 2.459 198 K HA -0.011 4.304 4.320 -0.009 0.000 0.193 198 K C 0.932 177.471 176.600 -0.102 0.000 1.030 198 K CA 1.152 57.289 56.287 -0.251 0.000 1.026 198 K CB 0.047 32.371 32.500 -0.293 0.000 0.809 198 K HN 0.408 nan 8.250 nan 0.000 0.504 199 T N -2.022 112.539 114.554 0.012 0.000 3.219 199 T HA 0.118 4.462 4.350 -0.009 0.000 0.249 199 T C 0.155 174.900 174.700 0.076 0.000 1.099 199 T CA -0.305 61.863 62.100 0.113 0.000 0.988 199 T CB 0.022 69.046 68.868 0.259 0.000 0.999 199 T HN 0.157 nan 8.240 nan 0.000 0.550 200 S N -0.288 115.437 115.700 0.041 0.000 2.608 200 S HA 0.368 4.833 4.470 -0.009 0.000 0.285 200 S C 0.786 175.389 174.600 0.005 0.000 1.108 200 S CA 0.014 58.228 58.200 0.024 0.000 0.858 200 S CB 0.904 64.121 63.200 0.027 0.000 1.077 200 S HN 0.396 nan 8.310 nan 0.000 0.450 201 T N 0.298 114.851 114.554 -0.002 0.000 3.009 201 T HA 0.240 4.584 4.350 -0.009 0.000 0.258 201 T C 0.728 175.421 174.700 -0.012 0.000 1.063 201 T CA 0.513 62.608 62.100 -0.009 0.000 1.139 201 T CB -0.182 68.681 68.868 -0.009 0.000 0.890 201 T HN 0.395 nan 8.240 nan 0.000 0.471 202 S N 4.106 119.800 115.700 -0.011 0.000 2.465 202 S HA 0.428 4.892 4.470 -0.009 0.000 0.279 202 S C -2.362 172.224 174.600 -0.023 0.000 1.201 202 S CA -1.152 57.038 58.200 -0.017 0.000 1.053 202 S CB 0.867 64.058 63.200 -0.015 0.000 0.953 202 S HN 0.410 nan 8.310 nan 0.000 0.488 203 P HA 0.177 nan 4.420 nan 0.000 0.271 203 P C -0.563 176.701 177.300 -0.060 0.000 1.216 203 P CA -0.223 62.845 63.100 -0.052 0.000 0.776 203 P CB 0.417 32.078 31.700 -0.065 0.000 0.881 204 I N 2.515 123.040 120.570 -0.075 0.000 2.471 204 I HA 0.137 4.302 4.170 -0.009 0.000 0.286 204 I C 0.427 176.486 176.117 -0.097 0.000 1.079 204 I CA -0.528 60.726 61.300 -0.076 0.000 1.398 204 I CB 0.730 38.682 38.000 -0.081 0.000 1.403 204 I HN 0.027 nan 8.210 nan 0.000 0.530 205 V N 6.973 126.840 119.914 -0.079 0.000 2.581 205 V HA 0.523 4.637 4.120 -0.009 0.000 0.303 205 V C -0.039 176.012 176.094 -0.072 0.000 1.041 205 V CA -0.804 61.444 62.300 -0.087 0.000 0.907 205 V CB 1.855 33.638 31.823 -0.068 0.000 0.994 205 V HN 0.585 nan 8.190 nan 0.000 0.442 206 K N 2.283 122.633 120.400 -0.082 0.000 2.535 206 K HA 0.723 5.037 4.320 -0.009 0.000 0.250 206 K C -1.003 175.595 176.600 -0.003 0.000 0.948 206 K CA -0.356 55.907 56.287 -0.041 0.000 0.796 206 K CB 2.246 34.715 32.500 -0.053 0.000 1.216 206 K HN 0.685 nan 8.250 nan 0.000 0.432 207 S N 1.410 117.140 115.700 0.050 0.000 2.661 207 S HA 0.853 5.317 4.470 -0.009 0.000 0.285 207 S C -1.543 173.185 174.600 0.214 0.000 1.138 207 S CA -0.746 57.501 58.200 0.078 0.000 0.855 207 S CB 1.169 64.372 63.200 0.005 0.000 1.136 207 S HN 0.480 nan 8.310 nan 0.000 0.484 208 F N -0.076 119.943 119.950 0.114 0.000 2.678 208 F HA 0.618 5.140 4.527 -0.009 0.000 0.308 208 F C -1.427 174.466 175.800 0.155 0.000 1.118 208 F CA -0.954 57.115 58.000 0.114 0.000 0.959 208 F CB 0.981 40.050 39.000 0.115 0.000 1.305 208 F HN 0.325 nan 8.300 nan 0.000 0.443 209 N N 2.917 121.778 118.700 0.267 0.000 2.469 209 N HA 0.202 4.936 4.740 -0.009 0.000 0.253 209 N C 0.680 176.399 175.510 0.348 0.000 0.970 209 N CA -0.592 52.560 53.050 0.171 0.000 0.940 209 N CB 2.136 40.679 38.487 0.094 0.000 1.128 209 N HN 0.920 nan 8.380 nan 0.000 0.503 210 R N 2.746 123.472 120.500 0.376 0.000 2.341 210 R HA -0.129 4.205 4.340 -0.009 0.000 0.213 210 R C 1.043 177.457 176.300 0.190 0.000 1.082 210 R CA 1.235 57.562 56.100 0.378 0.000 1.017 210 R CB 0.092 30.576 30.300 0.307 0.000 0.860 210 R HN 0.654 nan 8.270 nan 0.000 0.473 211 E N 0.014 120.294 120.200 0.134 0.000 2.150 211 E HA -0.095 4.249 4.350 -0.009 0.000 0.193 211 E C 0.393 177.048 176.600 0.091 0.000 0.985 211 E CA 0.787 57.237 56.400 0.083 0.000 0.814 211 E CB -0.173 29.559 29.700 0.053 0.000 0.752 211 E HN 0.277 nan 8.360 nan 0.000 0.466 212 C N 0.000 119.373 119.300 0.121 0.000 2.653 212 C HA 0.000 4.454 4.460 -0.009 0.000 0.325 212 C CA 0.000 59.080 59.018 0.103 0.000 1.963 212 C CB 0.000 27.808 27.740 0.114 0.000 2.134 212 C HN 0.000 nan 8.230 nan 0.000 0.568