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 2vvj_1_B DATA FIRST_RESID 2 DATA SEQUENCE SAIKPDMKIN LRMEGNVNGH HFVIDGDGTG KPFEGKQSMD LEVKEGGPLP DATA SEQUENCE FAFDILTTAX XXXNRVFAEY PDHIQDYFKQ SFPKGYSWER SLTFEDGGIC DATA SEQUENCE IARNDITMEG DTFYNKVRFH GVNFPANGPV MQKKTLKWEP STEKMYVRDG DATA SEQUENCE VLTGDITMAL LLEGNAHYRC DSRTTYKAKE KGVKLPGYHL VDHCIEILSH DATA SEQUENCE DKDYNKVKLY EHAVAHSGLP DN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.649 174.600 0.081 0.000 1.055 2 S CA 0.000 58.247 58.200 0.078 0.000 1.107 2 S CB 0.000 63.238 63.200 0.063 0.000 0.593 3 A N 1.486 124.359 122.820 0.089 0.000 1.969 3 A HA 0.343 4.665 4.320 0.003 0.000 0.218 3 A C 0.789 178.395 177.584 0.036 0.000 1.169 3 A CA 0.842 52.924 52.037 0.075 0.000 0.635 3 A CB -0.676 18.397 19.000 0.123 0.000 0.810 3 A HN 0.541 nan 8.150 nan 0.000 0.445 4 I N 1.011 121.620 120.570 0.066 0.000 2.331 4 I HA 0.215 4.386 4.170 0.003 0.000 0.292 4 I C -0.302 175.907 176.117 0.153 0.000 0.998 4 I CA -0.751 60.559 61.300 0.016 0.000 1.267 4 I CB 1.379 39.344 38.000 -0.059 0.000 1.386 4 I HN -0.004 nan 8.210 nan 0.000 0.476 5 K N 6.815 127.266 120.400 0.085 0.000 2.087 5 K HA 0.350 4.671 4.320 0.003 0.000 0.255 5 K C -1.804 174.960 176.600 0.274 0.000 0.988 5 K CA -2.067 54.313 56.287 0.155 0.000 0.915 5 K CB 0.722 33.253 32.500 0.053 0.000 1.043 5 K HN 0.144 nan 8.250 nan 0.000 0.457 6 P HA -0.100 nan 4.420 nan 0.000 0.219 6 P C -0.514 176.928 177.300 0.236 0.000 1.146 6 P CA 1.418 64.717 63.100 0.331 0.000 0.808 6 P CB 0.378 32.177 31.700 0.165 0.000 0.779 7 D N -0.604 119.892 120.400 0.159 0.000 2.629 7 D HA 0.331 4.973 4.640 0.003 0.000 0.250 7 D C -0.119 176.246 176.300 0.108 0.000 1.126 7 D CA -0.142 53.941 54.000 0.137 0.000 0.852 7 D CB 1.460 42.317 40.800 0.096 0.000 1.335 7 D HN -0.130 nan 8.370 nan 0.000 0.518 8 M N 1.201 120.895 119.600 0.157 0.000 2.591 8 M HA 0.362 4.844 4.480 0.003 0.000 0.306 8 M C -0.182 176.194 176.300 0.127 0.000 1.190 8 M CA -0.639 54.728 55.300 0.110 0.000 0.889 8 M CB 2.686 35.398 32.600 0.188 0.000 1.728 8 M HN 0.009 nan 8.290 nan 0.000 0.458 9 K N 1.532 121.950 120.400 0.029 0.000 2.095 9 K HA 0.837 5.158 4.320 0.003 0.000 0.252 9 K C -0.933 175.693 176.600 0.042 0.000 0.977 9 K CA -0.558 55.738 56.287 0.015 0.000 0.900 9 K CB 1.737 34.211 32.500 -0.043 0.000 1.060 9 K HN 0.542 nan 8.250 nan 0.000 0.449 10 I N 1.173 121.756 120.570 0.022 0.000 2.478 10 I HA 0.225 4.397 4.170 0.003 0.000 0.287 10 I C -0.706 175.383 176.117 -0.046 0.000 1.042 10 I CA -0.699 60.626 61.300 0.040 0.000 1.067 10 I CB 1.716 39.762 38.000 0.076 0.000 1.233 10 I HN 0.551 nan 8.210 nan 0.000 0.431 11 N N 7.320 125.935 118.700 -0.140 0.000 2.362 11 N HA 0.702 5.443 4.740 0.003 0.000 0.298 11 N C -1.827 173.703 175.510 0.032 0.000 1.048 11 N CA -0.457 52.541 53.050 -0.086 0.000 0.858 11 N CB 2.558 40.936 38.487 -0.182 0.000 1.218 11 N HN 0.615 nan 8.380 nan 0.000 0.488 12 L N 2.411 123.680 121.223 0.077 0.000 2.445 12 L HA 0.582 4.923 4.340 0.003 0.000 0.262 12 L C -1.459 175.474 176.870 0.106 0.000 0.974 12 L CA -0.752 54.149 54.840 0.102 0.000 0.822 12 L CB 1.929 44.046 42.059 0.097 0.000 1.339 12 L HN 0.580 nan 8.230 nan 0.000 0.409 13 R N 4.913 125.475 120.500 0.104 0.000 2.483 13 R HA 0.561 4.902 4.340 0.003 0.000 0.303 13 R C -1.575 174.771 176.300 0.078 0.000 0.987 13 R CA -0.390 55.765 56.100 0.091 0.000 0.881 13 R CB 1.478 31.830 30.300 0.086 0.000 1.177 13 R HN 0.764 nan 8.270 nan 0.000 0.451 14 M N 3.099 122.752 119.600 0.090 0.000 2.227 14 M HA 0.441 4.923 4.480 0.003 0.000 0.335 14 M C -1.088 175.241 176.300 0.047 0.000 1.053 14 M CA -0.301 55.052 55.300 0.088 0.000 0.973 14 M CB 1.472 34.157 32.600 0.141 0.000 1.623 14 M HN 0.644 nan 8.290 nan 0.000 0.434 15 E N 2.717 122.895 120.200 -0.037 0.000 2.212 15 E HA 0.785 5.136 4.350 0.003 0.000 0.268 15 E C -0.712 175.638 176.600 -0.417 0.000 0.902 15 E CA -0.602 55.680 56.400 -0.197 0.000 0.779 15 E CB 2.435 32.089 29.700 -0.076 0.000 1.172 15 E HN 0.952 nan 8.360 nan 0.000 0.409 16 G N 1.803 110.017 108.800 -0.976 0.000 2.550 16 G HA2 0.294 4.255 3.960 0.003 0.000 0.293 16 G HA3 0.294 4.255 3.960 0.003 0.000 0.293 16 G C -1.635 172.486 174.900 -1.298 0.000 1.402 16 G CA -0.528 43.826 45.100 -1.242 0.000 0.784 16 G HN 0.376 nan 8.290 nan 0.000 0.482 17 N N -0.479 117.814 118.700 -0.678 0.000 2.542 17 N HA 0.468 5.210 4.740 0.003 0.000 0.288 17 N C -1.726 173.897 175.510 0.188 0.000 1.115 17 N CA -0.210 52.790 53.050 -0.084 0.000 0.924 17 N CB 2.183 40.745 38.487 0.124 0.000 1.526 17 N HN 0.386 nan 8.380 nan 0.000 0.515 18 V N 3.898 123.994 119.914 0.304 0.000 2.487 18 V HA 0.395 4.517 4.120 0.003 0.000 0.298 18 V C 0.834 177.011 176.094 0.139 0.000 1.028 18 V CA -0.657 61.695 62.300 0.086 0.000 0.860 18 V CB 1.238 32.696 31.823 -0.607 0.000 0.991 18 V HN 0.914 nan 8.190 nan 0.000 0.427 19 N N 3.353 122.151 118.700 0.163 0.000 2.708 19 N HA -0.214 4.527 4.740 0.003 0.000 0.251 19 N C 0.993 176.615 175.510 0.186 0.000 1.123 19 N CA 1.952 55.106 53.050 0.173 0.000 0.739 19 N CB -0.946 37.634 38.487 0.154 0.000 1.113 19 N HN 1.644 nan 8.380 nan 0.000 0.561 20 G N -1.743 107.174 108.800 0.195 0.000 2.175 20 G HA2 -0.343 3.618 3.960 0.003 0.000 0.244 20 G HA3 -0.343 3.618 3.960 0.003 0.000 0.244 20 G C -0.136 174.905 174.900 0.234 0.000 0.982 20 G CA 0.469 45.679 45.100 0.182 0.000 0.641 20 G HN 0.906 nan 8.290 nan 0.000 0.527 21 H N 0.289 119.490 119.070 0.218 0.000 2.640 21 H HA 0.599 5.156 4.556 0.003 0.000 0.297 21 H C 0.438 175.980 175.328 0.357 0.000 1.073 21 H CA -0.487 55.732 56.048 0.285 0.000 1.305 21 H CB 0.218 30.179 29.762 0.333 0.000 1.404 21 H HN 0.429 nan 8.280 nan 0.000 0.459 22 H N 4.986 123.983 119.070 -0.122 0.000 2.707 22 H HA 0.319 4.877 4.556 0.003 0.000 0.359 22 H C -0.964 174.357 175.328 -0.011 0.000 1.113 22 H CA 0.163 56.139 56.048 -0.120 0.000 1.422 22 H CB 0.175 29.860 29.762 -0.129 0.000 1.443 22 H HN 0.532 nan 8.280 nan 0.000 0.591 23 F N 1.377 120.972 119.950 -0.592 0.000 2.668 23 F HA 0.616 5.145 4.527 0.002 0.000 0.309 23 F C -2.085 173.486 175.800 -0.382 0.000 1.117 23 F CA -1.194 56.621 58.000 -0.309 0.000 0.951 23 F CB 0.615 39.625 39.000 0.017 0.000 1.323 23 F HN 0.286 nan 8.300 nan 0.000 0.451 24 V N 2.908 122.869 119.914 0.078 0.000 2.638 24 V HA 0.593 4.715 4.120 0.003 0.000 0.306 24 V C -0.598 175.605 176.094 0.181 0.000 1.052 24 V CA -0.694 61.651 62.300 0.075 0.000 0.885 24 V CB 1.887 33.740 31.823 0.050 0.000 0.999 24 V HN 0.751 nan 8.190 nan 0.000 0.424 25 I N 3.285 123.964 120.570 0.182 0.000 2.499 25 I HA 0.480 4.652 4.170 0.003 0.000 0.288 25 I C -1.159 175.037 176.117 0.132 0.000 1.048 25 I CA -0.503 60.899 61.300 0.170 0.000 1.062 25 I CB 2.231 40.346 38.000 0.191 0.000 1.238 25 I HN 0.484 nan 8.210 nan 0.000 0.426 26 D N 4.379 124.848 120.400 0.116 0.000 2.175 26 D HA 0.640 5.281 4.640 0.003 0.000 0.248 26 D C -0.009 176.350 176.300 0.098 0.000 1.047 26 D CA -0.025 54.035 54.000 0.099 0.000 0.883 26 D CB 2.278 43.128 40.800 0.083 0.000 1.180 26 D HN 0.704 nan 8.370 nan 0.000 0.438 27 G N 0.783 109.637 108.800 0.090 0.000 2.662 27 G HA2 0.558 4.520 3.960 0.003 0.000 0.302 27 G HA3 0.558 4.520 3.960 0.003 0.000 0.302 27 G C -1.571 173.363 174.900 0.057 0.000 1.389 27 G CA -0.811 44.337 45.100 0.080 0.000 0.998 27 G HN 0.472 nan 8.290 nan 0.000 0.502 28 D N 0.856 121.282 120.400 0.042 0.000 2.863 28 D HA 0.682 5.324 4.640 0.003 0.000 0.245 28 D C 0.078 176.386 176.300 0.015 0.000 1.211 28 D CA -0.636 53.378 54.000 0.023 0.000 0.888 28 D CB 2.128 42.942 40.800 0.023 0.000 1.483 28 D HN 0.821 nan 8.370 nan 0.000 0.533 29 G N 0.530 109.330 108.800 0.001 0.000 2.619 29 G HA2 0.695 4.657 3.960 0.003 0.000 0.305 29 G HA3 0.695 4.657 3.960 0.003 0.000 0.305 29 G C -1.183 173.709 174.900 -0.013 0.000 1.330 29 G CA -0.531 44.564 45.100 -0.008 0.000 0.789 29 G HN 0.777 nan 8.290 nan 0.000 0.487 30 T N -3.080 111.459 114.554 -0.026 0.000 2.883 30 T HA 0.881 5.233 4.350 0.003 0.000 0.296 30 T C -0.113 174.550 174.700 -0.061 0.000 1.117 30 T CA -0.129 61.969 62.100 -0.003 0.000 1.006 30 T CB 2.032 70.916 68.868 0.027 0.000 1.191 30 T HN 2.055 nan 8.240 nan 0.000 0.508 31 G N 0.242 109.061 108.800 0.032 0.000 2.646 31 G HA2 0.598 4.560 3.960 0.003 0.000 0.291 31 G HA3 0.598 4.560 3.960 0.003 0.000 0.291 31 G C -1.961 173.143 174.900 0.340 0.000 1.445 31 G CA -1.132 43.992 45.100 0.039 0.000 0.814 31 G HN 0.738 nan 8.290 nan 0.000 0.495 32 K N 1.880 122.482 120.400 0.337 0.000 2.473 32 K HA 0.306 4.628 4.320 0.003 0.000 0.246 32 K C -1.988 174.807 176.600 0.325 0.000 1.011 32 K CA -1.697 54.776 56.287 0.309 0.000 0.984 32 K CB 2.891 35.522 32.500 0.217 0.000 1.250 32 K HN 0.090 nan 8.250 nan 0.000 0.454 33 P HA -0.135 nan 4.420 nan 0.000 0.216 33 P C 0.444 177.596 177.300 -0.246 0.000 1.150 33 P CA 1.192 64.139 63.100 -0.255 0.000 0.837 33 P CB 0.132 31.439 31.700 -0.656 0.000 0.786 34 F N -0.482 119.519 119.950 0.084 0.000 2.615 34 F HA 0.041 4.570 4.527 0.003 0.000 0.297 34 F C 1.988 177.849 175.800 0.103 0.000 1.124 34 F CA 0.825 58.874 58.000 0.082 0.000 1.451 34 F CB -0.548 38.489 39.000 0.063 0.000 1.103 34 F HN -0.052 nan 8.300 nan 0.000 0.569 35 E N -0.250 120.105 120.200 0.260 0.000 2.474 35 E HA 0.144 4.496 4.350 0.003 0.000 0.194 35 E C 1.495 178.227 176.600 0.220 0.000 1.041 35 E CA 0.394 56.920 56.400 0.209 0.000 0.874 35 E CB 0.133 29.933 29.700 0.167 0.000 0.914 35 E HN 0.342 nan 8.360 nan 0.000 0.498 36 G N 2.452 111.376 108.800 0.207 0.000 2.221 36 G HA2 -0.310 3.652 3.960 0.003 0.000 0.265 36 G HA3 -0.310 3.652 3.960 0.003 0.000 0.265 36 G C -0.186 174.862 174.900 0.248 0.000 1.041 36 G CA 0.591 45.820 45.100 0.215 0.000 0.807 36 G HN 0.133 nan 8.290 nan 0.000 0.502 37 K N -0.201 120.317 120.400 0.196 0.000 2.371 37 K HA 0.657 4.979 4.320 0.003 0.000 0.251 37 K C 0.051 176.624 176.600 -0.046 0.000 0.934 37 K CA -0.758 55.549 56.287 0.032 0.000 0.798 37 K CB 1.791 34.323 32.500 0.053 0.000 1.204 37 K HN 0.546 nan 8.250 nan 0.000 0.427 38 Q N -0.050 119.592 119.800 -0.264 0.000 2.435 38 Q HA 0.626 4.968 4.340 0.003 0.000 0.282 38 Q C -1.377 174.516 176.000 -0.179 0.000 1.020 38 Q CA -1.007 54.571 55.803 -0.375 0.000 0.820 38 Q CB 2.154 30.378 28.738 -0.857 0.000 1.436 38 Q HN 0.400 nan 8.270 nan 0.000 0.395 39 S N 1.560 117.211 115.700 -0.081 0.000 2.549 39 S HA 0.802 5.274 4.470 0.003 0.000 0.280 39 S C -1.210 173.385 174.600 -0.009 0.000 1.109 39 S CA -0.791 57.437 58.200 0.047 0.000 0.905 39 S CB 1.747 65.025 63.200 0.131 0.000 1.081 39 S HN 0.695 nan 8.310 nan 0.000 0.477 40 M N 2.004 121.621 119.600 0.029 0.000 2.371 40 M HA 0.364 4.845 4.480 0.003 0.000 0.287 40 M C -2.183 174.145 176.300 0.046 0.000 1.149 40 M CA -0.453 54.863 55.300 0.027 0.000 0.929 40 M CB 1.836 34.453 32.600 0.027 0.000 1.683 40 M HN 0.534 nan 8.290 nan 0.000 0.470 41 D N 5.253 125.675 120.400 0.036 0.000 2.280 41 D HA 0.484 5.126 4.640 0.003 0.000 0.243 41 D C -1.051 175.280 176.300 0.051 0.000 1.129 41 D CA -0.017 54.003 54.000 0.033 0.000 0.848 41 D CB 1.484 42.295 40.800 0.018 0.000 1.107 41 D HN 0.489 nan 8.370 nan 0.000 0.471 42 L N 1.791 123.049 121.223 0.059 0.000 2.334 42 L HA 0.452 4.794 4.340 0.003 0.000 0.276 42 L C 0.157 177.068 176.870 0.070 0.000 1.014 42 L CA -0.613 54.288 54.840 0.101 0.000 0.815 42 L CB 2.104 44.283 42.059 0.200 0.000 1.268 42 L HN 0.247 nan 8.230 nan 0.000 0.428 43 E N 1.547 121.802 120.200 0.091 0.000 2.260 43 E HA 0.346 4.698 4.350 0.003 0.000 0.266 43 E C -1.488 175.174 176.600 0.102 0.000 0.887 43 E CA -0.693 55.750 56.400 0.071 0.000 0.777 43 E CB 2.314 32.043 29.700 0.049 0.000 1.205 43 E HN 0.296 nan 8.360 nan 0.000 0.414 44 V N 6.232 126.207 119.914 0.103 0.000 2.421 44 V HA 0.023 4.144 4.120 0.003 0.000 0.271 44 V C 1.200 177.351 176.094 0.096 0.000 1.031 44 V CA 0.128 62.499 62.300 0.119 0.000 1.032 44 V CB 0.723 32.611 31.823 0.108 0.000 1.009 44 V HN 0.675 nan 8.190 nan 0.000 0.477 45 K N 3.166 123.629 120.400 0.104 0.000 2.128 45 K HA 0.175 4.497 4.320 0.003 0.000 0.202 45 K C 0.474 177.129 176.600 0.091 0.000 1.050 45 K CA 0.814 57.153 56.287 0.087 0.000 0.966 45 K CB 0.481 33.031 32.500 0.083 0.000 0.759 45 K HN 0.711 nan 8.250 nan 0.000 0.454 46 E N -1.367 118.900 120.200 0.111 0.000 2.293 46 E HA 0.418 4.769 4.350 0.003 0.000 0.270 46 E C -0.181 176.512 176.600 0.155 0.000 0.879 46 E CA -0.203 56.268 56.400 0.118 0.000 0.756 46 E CB 2.079 31.852 29.700 0.121 0.000 1.208 46 E HN 0.238 nan 8.360 nan 0.000 0.428 47 G N 1.659 110.556 108.800 0.161 0.000 2.175 47 G HA2 -0.224 3.738 3.960 0.003 0.000 0.244 47 G HA3 -0.224 3.738 3.960 0.003 0.000 0.244 47 G C 0.478 175.583 174.900 0.341 0.000 0.982 47 G CA -0.310 44.951 45.100 0.268 0.000 0.641 47 G HN 0.759 nan 8.290 nan 0.000 0.527 48 G N 0.871 109.774 108.800 0.172 0.000 2.432 48 G HA2 0.599 4.561 3.960 0.003 0.000 0.257 48 G HA3 0.599 4.561 3.960 0.003 0.000 0.257 48 G C -1.289 173.656 174.900 0.076 0.000 1.238 48 G CA -0.190 44.965 45.100 0.091 0.000 0.838 48 G HN 0.340 nan 8.290 nan 0.000 0.547 49 P HA 0.288 nan 4.420 nan 0.000 0.285 49 P C -0.016 177.201 177.300 -0.139 0.000 1.259 49 P CA -0.572 62.506 63.100 -0.037 0.000 0.794 49 P CB 1.340 33.017 31.700 -0.039 0.000 0.940 50 L N 5.018 126.088 121.223 -0.254 0.000 2.499 50 L HA 0.086 4.427 4.340 0.003 0.000 0.273 50 L C -1.039 175.479 176.870 -0.586 0.000 1.195 50 L CA -1.175 53.315 54.840 -0.583 0.000 0.882 50 L CB 0.080 41.559 42.059 -0.967 0.000 1.133 50 L HN 0.325 nan 8.230 nan 0.000 0.483 51 P HA 0.041 nan 4.420 nan 0.000 0.255 51 P C -0.605 176.583 177.300 -0.186 0.000 1.301 51 P CA 0.328 63.244 63.100 -0.306 0.000 0.817 51 P CB -0.133 31.425 31.700 -0.237 0.000 1.259 52 F N -2.236 117.538 119.950 -0.292 0.000 2.620 52 F HA 0.815 5.345 4.527 0.004 0.000 0.320 52 F C -0.400 175.180 175.800 -0.367 0.000 1.069 52 F CA -2.429 55.374 58.000 -0.329 0.000 0.953 52 F CB 0.425 39.209 39.000 -0.361 0.000 1.322 52 F HN -0.225 nan 8.300 nan 0.000 0.479 53 A N 1.756 124.469 122.820 -0.178 0.000 2.545 53 A HA 0.107 4.428 4.320 0.003 0.000 0.253 53 A C 0.563 178.002 177.584 -0.241 0.000 1.074 53 A CA -0.132 51.732 52.037 -0.289 0.000 0.760 53 A CB -0.819 18.021 19.000 -0.267 0.000 1.005 53 A HN 0.938 nan 8.150 nan 0.000 0.506 54 F N 1.820 121.423 119.950 -0.579 0.000 2.269 54 F HA -0.170 4.359 4.527 0.003 0.000 0.301 54 F C 1.634 177.306 175.800 -0.212 0.000 1.082 54 F CA 2.154 59.883 58.000 -0.452 0.000 1.360 54 F CB 0.140 38.809 39.000 -0.553 0.000 1.041 54 F HN 0.717 nan 8.300 nan 0.000 0.512 55 D N 0.793 121.168 120.400 -0.043 0.000 2.158 55 D HA -0.244 4.398 4.640 0.003 0.000 0.197 55 D C 2.305 178.735 176.300 0.217 0.000 0.995 55 D CA 1.972 55.995 54.000 0.039 0.000 0.846 55 D CB -0.565 40.115 40.800 -0.199 0.000 0.941 55 D HN 0.569 nan 8.370 nan 0.000 0.456 56 I N -1.871 118.764 120.570 0.108 0.000 2.567 56 I HA -0.174 3.998 4.170 0.003 0.000 0.257 56 I C 1.922 178.168 176.117 0.216 0.000 1.184 56 I CA 1.054 62.560 61.300 0.344 0.000 1.451 56 I CB -0.320 37.768 38.000 0.147 0.000 1.089 56 I HN -0.084 nan 8.210 nan 0.000 0.441 57 L N 1.259 122.365 121.223 -0.195 0.000 2.375 57 L HA -0.020 4.322 4.340 0.003 0.000 0.215 57 L C 2.826 179.617 176.870 -0.133 0.000 1.108 57 L CA 1.183 55.724 54.840 -0.498 0.000 0.830 57 L CB -0.867 40.676 42.059 -0.861 0.000 0.959 57 L HN 0.419 nan 8.230 nan 0.000 0.457 58 T N -3.310 111.277 114.554 0.054 0.000 2.788 58 T HA -0.212 4.140 4.350 0.003 0.000 0.268 58 T C 1.875 176.630 174.700 0.093 0.000 1.044 58 T CA 1.764 63.950 62.100 0.142 0.000 1.139 58 T CB -0.921 68.128 68.868 0.301 0.000 0.867 58 T HN 0.438 nan 8.240 nan 0.000 0.454 59 T N -0.079 114.490 114.554 0.024 0.000 3.072 59 T HA 0.466 4.818 4.350 0.003 0.000 0.266 59 T C 0.941 175.642 174.700 0.001 0.000 1.127 59 T CA 0.233 62.267 62.100 -0.111 0.000 1.107 59 T CB -0.517 68.134 68.868 -0.360 0.000 0.910 59 T HN 0.688 nan 8.240 nan 0.000 0.513 66 R N 1.995 122.430 120.500 -0.108 0.000 2.323 66 R HA 0.232 4.574 4.340 0.003 0.000 0.198 66 R C 1.127 177.146 176.300 -0.469 0.000 0.988 66 R CA 0.493 56.248 56.100 -0.576 0.000 1.041 66 R CB -0.304 29.016 30.300 -1.635 0.000 0.926 66 R HN 0.460 nan 8.270 nan 0.000 0.476 67 V N -0.040 119.719 119.914 -0.259 0.000 2.407 67 V HA -0.172 3.950 4.120 0.003 0.000 0.248 67 V C 0.640 176.448 176.094 -0.476 0.000 1.055 67 V CA 1.333 63.410 62.300 -0.371 0.000 1.049 67 V CB -0.435 30.969 31.823 -0.698 0.000 0.662 67 V HN 0.172 nan 8.190 nan 0.000 0.455 68 F N 1.033 120.888 119.950 -0.159 0.000 2.659 68 F HA 0.563 5.092 4.527 0.003 0.000 0.360 68 F C 0.432 176.190 175.800 -0.070 0.000 1.218 68 F CA 0.284 58.223 58.000 -0.101 0.000 1.317 68 F CB -0.310 38.639 39.000 -0.084 0.000 1.697 68 F HN 0.062 nan 8.300 nan 0.000 0.637 69 A N 1.102 123.950 122.820 0.047 0.000 2.459 69 A HA 0.379 4.701 4.320 0.003 0.000 0.296 69 A C -0.665 176.964 177.584 0.075 0.000 1.039 69 A CA -0.791 51.261 52.037 0.025 0.000 0.698 69 A CB 0.938 19.922 19.000 -0.027 0.000 1.261 69 A HN 0.373 nan 8.150 nan 0.000 0.405 70 E N 2.036 122.249 120.200 0.023 0.000 2.104 70 E HA 0.252 4.604 4.350 0.003 0.000 0.278 70 E C -1.413 175.169 176.600 -0.030 0.000 1.127 70 E CA 0.154 56.593 56.400 0.065 0.000 0.897 70 E CB 0.216 29.965 29.700 0.082 0.000 1.043 70 E HN 0.527 nan 8.360 nan 0.000 0.410 71 Y N 5.579 125.881 120.300 0.003 0.000 2.326 71 Y HA 0.272 4.823 4.550 0.003 0.000 0.337 71 Y C -1.620 174.265 175.900 -0.024 0.000 1.023 71 Y CA -1.952 56.121 58.100 -0.046 0.000 1.143 71 Y CB 1.046 39.465 38.460 -0.068 0.000 1.183 71 Y HN 0.528 nan 8.280 nan 0.000 0.485 72 P HA 0.131 nan 4.420 nan 0.000 0.276 72 P C -0.210 177.103 177.300 0.021 0.000 1.252 72 P CA -0.299 62.823 63.100 0.037 0.000 0.802 72 P CB 1.341 33.054 31.700 0.023 0.000 1.035 73 D N -0.432 120.034 120.400 0.110 0.000 2.221 73 D HA -0.178 4.463 4.640 0.003 0.000 0.204 73 D C 1.538 177.895 176.300 0.094 0.000 0.982 73 D CA 1.676 55.736 54.000 0.100 0.000 0.857 73 D CB -0.702 40.165 40.800 0.111 0.000 0.934 73 D HN 0.688 nan 8.370 nan 0.000 0.475 74 H N -1.416 117.680 119.070 0.043 0.000 2.547 74 H HA 0.314 4.872 4.556 0.003 0.000 0.266 74 H C 0.278 175.624 175.328 0.031 0.000 0.988 74 H CA -0.077 55.992 56.048 0.035 0.000 1.147 74 H CB -0.099 29.684 29.762 0.035 0.000 1.365 74 H HN 0.035 nan 8.280 nan 0.000 0.589 75 I N 1.671 122.080 120.570 -0.267 0.000 2.436 75 I HA 0.114 4.286 4.170 0.003 0.000 0.289 75 I C -0.492 175.563 176.117 -0.104 0.000 1.010 75 I CA -1.497 59.684 61.300 -0.199 0.000 1.098 75 I CB 1.935 39.748 38.000 -0.312 0.000 1.266 75 I HN 0.091 nan 8.210 nan 0.000 0.434 76 Q N 4.967 124.695 119.800 -0.121 0.000 2.255 76 Q HA -0.044 4.298 4.340 0.003 0.000 0.280 76 Q C -0.468 175.332 176.000 -0.334 0.000 1.068 76 Q CA 0.524 56.235 55.803 -0.153 0.000 0.911 76 Q CB 0.478 29.158 28.738 -0.097 0.000 1.157 76 Q HN 0.427 nan 8.270 nan 0.000 0.380 77 D N 4.119 124.263 120.400 -0.427 0.000 2.500 77 D HA -0.010 4.631 4.640 0.003 0.000 0.219 77 D C -0.053 175.927 176.300 -0.532 0.000 1.137 77 D CA -0.258 53.257 54.000 -0.809 0.000 0.946 77 D CB -0.093 40.334 40.800 -0.621 0.000 1.022 77 D HN 0.784 nan 8.370 nan 0.000 0.518 78 Y N 3.143 122.999 120.300 -0.740 0.000 2.193 78 Y HA -0.249 4.303 4.550 0.003 0.000 0.285 78 Y C 1.120 176.569 175.900 -0.753 0.000 1.166 78 Y CA 1.784 59.433 58.100 -0.752 0.000 1.181 78 Y CB -0.130 37.733 38.460 -0.995 0.000 0.976 78 Y HN 0.333 nan 8.280 nan 0.000 0.520 79 F N -0.359 119.355 119.950 -0.393 0.000 2.187 79 F HA -0.029 4.500 4.527 0.003 0.000 0.295 79 F C 2.234 177.926 175.800 -0.181 0.000 1.091 79 F CA 1.167 58.903 58.000 -0.439 0.000 1.308 79 F CB -0.429 38.308 39.000 -0.438 0.000 1.030 79 F HN -0.228 nan 8.300 nan 0.000 0.487 80 K N -0.061 120.317 120.400 -0.036 0.000 2.217 80 K HA -0.085 4.236 4.320 0.003 0.000 0.202 80 K C 1.741 178.364 176.600 0.038 0.000 1.051 80 K CA 0.654 56.953 56.287 0.020 0.000 0.952 80 K CB -0.131 32.312 32.500 -0.095 0.000 0.736 80 K HN 0.223 nan 8.250 nan 0.000 0.453 81 Q N -0.037 119.691 119.800 -0.120 0.000 2.451 81 Q HA 0.054 4.396 4.340 0.003 0.000 0.206 81 Q C 1.285 177.162 176.000 -0.205 0.000 0.947 81 Q CA 0.622 56.336 55.803 -0.149 0.000 0.937 81 Q CB 0.583 29.189 28.738 -0.220 0.000 1.025 81 Q HN 0.113 nan 8.270 nan 0.000 0.511 82 S N -0.102 115.450 115.700 -0.248 0.000 2.558 82 S HA 0.137 4.608 4.470 0.003 0.000 0.217 82 S C 0.124 174.506 174.600 -0.363 0.000 0.975 82 S CA 0.042 58.014 58.200 -0.380 0.000 0.912 82 S CB 0.108 63.001 63.200 -0.513 0.000 0.776 82 S HN 0.152 nan 8.310 nan 0.000 0.526 83 F N 1.655 121.608 119.950 0.006 0.000 2.483 83 F HA 0.388 4.917 4.527 0.003 0.000 0.329 83 F C -1.234 174.587 175.800 0.036 0.000 1.064 83 F CA -2.080 55.964 58.000 0.073 0.000 0.986 83 F CB 0.665 39.756 39.000 0.151 0.000 1.218 83 F HN -0.148 nan 8.300 nan 0.000 0.484 84 P HA -0.059 nan 4.420 nan 0.000 0.225 84 P C 0.863 178.303 177.300 0.233 0.000 1.156 84 P CA 1.160 64.449 63.100 0.316 0.000 0.787 84 P CB 0.246 32.050 31.700 0.173 0.000 0.802 85 K N -0.198 120.231 120.400 0.049 0.000 2.097 85 K HA 0.070 4.392 4.320 0.003 0.000 0.206 85 K C 1.342 177.872 176.600 -0.116 0.000 1.049 85 K CA 1.224 57.499 56.287 -0.020 0.000 0.933 85 K CB -0.504 31.967 32.500 -0.048 0.000 0.717 85 K HN 0.318 nan 8.250 nan 0.000 0.442 86 G N 0.080 108.624 108.800 -0.427 0.000 2.526 86 G HA2 -0.180 3.782 3.960 0.003 0.000 0.250 86 G HA3 -0.180 3.782 3.960 0.003 0.000 0.250 86 G C -1.163 173.520 174.900 -0.361 0.000 1.289 86 G CA -0.274 44.373 45.100 -0.754 0.000 0.947 86 G HN 0.296 nan 8.290 nan 0.000 0.517 87 Y N -1.715 118.385 120.300 -0.333 0.000 2.705 87 Y HA 0.862 5.414 4.550 0.003 0.000 0.332 87 Y C -0.110 175.816 175.900 0.044 0.000 1.221 87 Y CA -0.456 57.590 58.100 -0.089 0.000 1.059 87 Y CB 1.108 39.565 38.460 -0.004 0.000 1.298 87 Y HN 1.865 nan 8.280 nan 0.000 0.459 88 S N 1.206 116.945 115.700 0.065 0.000 2.570 88 S HA 0.800 5.272 4.470 0.003 0.000 0.286 88 S C -1.532 173.207 174.600 0.232 0.000 1.099 88 S CA -0.693 57.459 58.200 -0.080 0.000 0.913 88 S CB 1.917 65.070 63.200 -0.077 0.000 1.085 88 S HN 1.382 nan 8.310 nan 0.000 0.480 89 W N 0.379 121.717 121.300 0.063 0.000 2.950 89 W HA 0.752 5.414 4.660 0.002 0.000 0.340 89 W C -1.345 175.144 176.519 -0.050 0.000 1.139 89 W CA -0.740 56.624 57.345 0.032 0.000 1.188 89 W CB 0.965 30.447 29.460 0.037 0.000 1.426 89 W HN 0.690 nan 8.180 nan 0.000 0.531 90 E N 1.981 122.373 120.200 0.319 0.000 2.238 90 E HA 0.541 4.893 4.350 0.003 0.000 0.267 90 E C -1.208 175.528 176.600 0.226 0.000 0.887 90 E CA -1.121 55.415 56.400 0.227 0.000 0.769 90 E CB 3.535 33.274 29.700 0.065 0.000 1.187 90 E HN 0.388 nan 8.360 nan 0.000 0.416 91 R N 0.995 121.625 120.500 0.217 0.000 2.651 91 R HA 0.371 4.713 4.340 0.003 0.000 0.278 91 R C -1.467 174.831 176.300 -0.002 0.000 1.010 91 R CA -0.457 55.677 56.100 0.056 0.000 0.896 91 R CB 1.696 32.019 30.300 0.038 0.000 1.211 91 R HN 0.624 nan 8.270 nan 0.000 0.456 92 S N 4.375 120.037 115.700 -0.062 0.000 2.482 92 S HA 0.554 5.026 4.470 0.003 0.000 0.303 92 S C -0.630 173.908 174.600 -0.103 0.000 1.091 92 S CA -0.846 57.311 58.200 -0.071 0.000 1.057 92 S CB 1.285 64.446 63.200 -0.064 0.000 1.031 92 S HN 0.475 nan 8.310 nan 0.000 0.485 93 L N 3.015 124.185 121.223 -0.088 0.000 2.316 93 L HA 0.451 4.793 4.340 0.003 0.000 0.280 93 L C -0.461 176.311 176.870 -0.163 0.000 1.006 93 L CA -0.493 54.250 54.840 -0.161 0.000 0.836 93 L CB 1.871 43.904 42.059 -0.043 0.000 1.221 93 L HN 0.735 nan 8.230 nan 0.000 0.418 94 T N 3.170 117.574 114.554 -0.250 0.000 2.801 94 T HA 0.473 4.825 4.350 0.003 0.000 0.306 94 T C -0.226 174.335 174.700 -0.232 0.000 1.020 94 T CA -0.270 61.738 62.100 -0.153 0.000 0.948 94 T CB 0.072 68.881 68.868 -0.100 0.000 0.962 94 T HN 0.059 nan 8.240 nan 0.000 0.465 95 F N 2.009 121.924 119.950 -0.058 0.000 2.371 95 F HA 0.247 4.775 4.527 0.001 0.000 0.329 95 F C 1.947 177.704 175.800 -0.072 0.000 1.107 95 F CA -1.032 56.903 58.000 -0.108 0.000 1.137 95 F CB 0.902 39.889 39.000 -0.022 0.000 1.214 95 F HN 0.618 nan 8.300 nan 0.000 0.536 96 E N -0.213 120.046 120.200 0.098 0.000 2.338 96 E HA -0.185 4.166 4.350 0.003 0.000 0.197 96 E C 0.415 177.119 176.600 0.174 0.000 1.007 96 E CA 1.343 57.812 56.400 0.115 0.000 0.849 96 E CB -0.384 29.383 29.700 0.111 0.000 0.774 96 E HN 0.671 nan 8.360 nan 0.000 0.506 97 D N -0.390 120.176 120.400 0.275 0.000 2.358 97 D HA 0.137 4.778 4.640 0.003 0.000 0.224 97 D C 1.239 177.603 176.300 0.107 0.000 1.123 97 D CA 0.285 54.410 54.000 0.208 0.000 0.833 97 D CB 0.515 41.473 40.800 0.264 0.000 0.946 97 D HN 0.323 nan 8.370 nan 0.000 0.505 98 G N -0.574 108.267 108.800 0.069 0.000 2.213 98 G HA2 -0.176 3.786 3.960 0.003 0.000 0.236 98 G HA3 -0.176 3.786 3.960 0.003 0.000 0.236 98 G C 0.714 175.531 174.900 -0.138 0.000 0.991 98 G CA -0.151 44.940 45.100 -0.016 0.000 0.629 98 G HN 0.772 nan 8.290 nan 0.000 0.517 99 G N 0.160 108.801 108.800 -0.265 0.000 2.340 99 G HA2 0.473 4.435 3.960 0.003 0.000 0.245 99 G HA3 0.473 4.435 3.960 0.003 0.000 0.245 99 G C -0.111 174.525 174.900 -0.439 0.000 1.294 99 G CA 0.183 44.706 45.100 -0.961 0.000 0.896 99 G HN 0.752 nan 8.290 nan 0.000 0.522 100 I N 1.537 121.864 120.570 -0.405 0.000 2.499 100 I HA 0.245 4.416 4.170 0.003 0.000 0.288 100 I C -0.413 175.709 176.117 0.009 0.000 1.048 100 I CA -0.649 60.609 61.300 -0.069 0.000 1.062 100 I CB 2.178 40.136 38.000 -0.070 0.000 1.238 100 I HN 0.344 nan 8.210 nan 0.000 0.426 101 C N 6.342 125.713 119.300 0.118 0.000 2.493 101 C HA 0.747 5.209 4.460 0.003 0.000 0.326 101 C C -0.117 174.793 174.990 -0.133 0.000 1.200 101 C CA -0.563 58.444 59.018 -0.020 0.000 1.739 101 C CB 1.152 28.889 27.740 -0.005 0.000 2.300 101 C HN 0.625 nan 8.230 nan 0.000 0.500 102 I N 0.586 121.030 120.570 -0.210 0.000 2.646 102 I HA 0.989 5.160 4.170 0.003 0.000 0.299 102 I C -0.244 175.746 176.117 -0.211 0.000 1.036 102 I CA -0.686 60.527 61.300 -0.145 0.000 1.074 102 I CB 1.575 39.538 38.000 -0.061 0.000 1.258 102 I HN 0.775 nan 8.210 nan 0.000 0.430 103 A N 4.594 127.390 122.820 -0.040 0.000 2.572 103 A HA 0.932 5.253 4.320 0.003 0.000 0.295 103 A C -0.846 176.809 177.584 0.118 0.000 1.072 103 A CA -0.869 51.216 52.037 0.080 0.000 0.691 103 A CB 1.675 20.843 19.000 0.279 0.000 1.291 103 A HN 0.776 nan 8.150 nan 0.000 0.404 104 R N 0.626 121.069 120.500 -0.094 0.000 2.725 104 R HA 0.587 4.929 4.340 0.003 0.000 0.277 104 R C -1.597 174.265 176.300 -0.730 0.000 0.987 104 R CA -0.861 55.018 56.100 -0.368 0.000 0.901 104 R CB 2.264 32.456 30.300 -0.181 0.000 1.207 104 R HN 0.701 nan 8.270 nan 0.000 0.463 105 N N 1.097 119.095 118.700 -1.171 0.000 2.454 105 N HA 0.164 4.906 4.740 0.003 0.000 0.291 105 N C -1.814 173.297 175.510 -0.665 0.000 1.079 105 N CA -0.442 52.024 53.050 -0.973 0.000 0.893 105 N CB 1.700 39.390 38.487 -1.329 0.000 1.512 105 N HN 0.481 nan 8.380 nan 0.000 0.497 106 D N 3.672 123.859 120.400 -0.356 0.000 2.329 106 D HA 0.344 4.986 4.640 0.003 0.000 0.232 106 D C -0.073 176.131 176.300 -0.159 0.000 1.088 106 D CA -0.074 53.785 54.000 -0.236 0.000 0.835 106 D CB 1.509 42.227 40.800 -0.136 0.000 1.078 106 D HN 0.475 nan 8.370 nan 0.000 0.495 107 I N 2.284 122.730 120.570 -0.207 0.000 2.330 107 I HA 0.157 4.329 4.170 0.003 0.000 0.289 107 I C 0.833 177.035 176.117 0.141 0.000 1.001 107 I CA -0.299 60.976 61.300 -0.042 0.000 1.193 107 I CB 1.525 39.419 38.000 -0.176 0.000 1.345 107 I HN 0.225 nan 8.210 nan 0.000 0.461 108 T N 3.046 117.789 114.554 0.315 0.000 2.910 108 T HA 0.732 5.084 4.350 0.003 0.000 0.287 108 T C -0.514 174.552 174.700 0.610 0.000 1.050 108 T CA -0.946 61.384 62.100 0.383 0.000 1.011 108 T CB 2.355 71.349 68.868 0.210 0.000 1.195 108 T HN 0.494 nan 8.240 nan 0.000 0.540 109 M N 0.975 120.878 119.600 0.506 0.000 2.326 109 M HA 0.451 4.933 4.480 0.003 0.000 0.292 109 M C -1.962 174.487 176.300 0.248 0.000 1.081 109 M CA -0.348 55.176 55.300 0.374 0.000 0.919 109 M CB 2.161 34.953 32.600 0.319 0.000 1.634 109 M HN 0.880 nan 8.290 nan 0.000 0.451 110 E N 3.040 123.394 120.200 0.257 0.000 2.283 110 E HA 0.549 4.901 4.350 0.003 0.000 0.258 110 E C 0.195 176.865 176.600 0.117 0.000 0.893 110 E CA 0.008 56.517 56.400 0.182 0.000 0.798 110 E CB 1.856 31.663 29.700 0.179 0.000 1.242 110 E HN 1.005 nan 8.360 nan 0.000 0.414 111 G N 4.133 112.956 108.800 0.038 0.000 2.565 111 G HA2 -0.359 3.603 3.960 0.003 0.000 0.295 111 G HA3 -0.359 3.603 3.960 0.003 0.000 0.295 111 G C 0.340 175.194 174.900 -0.077 0.000 1.165 111 G CA 0.503 45.602 45.100 -0.002 0.000 0.977 111 G HN 0.713 nan 8.290 nan 0.000 0.546 112 D N 0.794 121.142 120.400 -0.088 0.000 2.463 112 D HA 0.361 5.003 4.640 0.003 0.000 0.224 112 D C 0.467 176.628 176.300 -0.232 0.000 1.174 112 D CA 0.765 54.670 54.000 -0.158 0.000 0.829 112 D CB -0.005 40.746 40.800 -0.081 0.000 0.993 112 D HN 0.460 nan 8.370 nan 0.000 0.497 113 T N 0.555 114.959 114.554 -0.250 0.000 2.824 113 T HA 0.408 4.760 4.350 0.003 0.000 0.282 113 T C -0.595 173.864 174.700 -0.401 0.000 0.993 113 T CA -0.541 61.365 62.100 -0.323 0.000 0.967 113 T CB 0.976 69.638 68.868 -0.344 0.000 0.960 113 T HN -0.124 nan 8.240 nan 0.000 0.441 114 F N 2.304 122.156 119.950 -0.162 0.000 2.396 114 F HA 0.499 5.028 4.527 0.003 0.000 0.343 114 F C -0.097 175.577 175.800 -0.209 0.000 1.104 114 F CA -0.864 57.103 58.000 -0.056 0.000 1.161 114 F CB 0.622 39.655 39.000 0.056 0.000 1.146 114 F HN 0.489 nan 8.300 nan 0.000 0.522 115 Y N 1.917 122.400 120.300 0.306 0.000 2.352 115 Y HA 0.374 4.926 4.550 0.003 0.000 0.339 115 Y C 0.010 176.001 175.900 0.151 0.000 0.992 115 Y CA -0.892 57.319 58.100 0.185 0.000 1.100 115 Y CB 1.278 39.814 38.460 0.126 0.000 1.192 115 Y HN 0.456 nan 8.280 nan 0.000 0.458 116 N N 3.562 122.399 118.700 0.229 0.000 2.483 116 N HA 0.152 4.894 4.740 0.003 0.000 0.267 116 N C -1.154 174.405 175.510 0.081 0.000 0.998 116 N CA -0.723 52.399 53.050 0.121 0.000 0.918 116 N CB 2.058 40.610 38.487 0.108 0.000 1.215 116 N HN 0.523 nan 8.380 nan 0.000 0.500 117 K N 3.220 123.631 120.400 0.018 0.000 2.300 117 K HA 0.279 4.601 4.320 0.003 0.000 0.264 117 K C -0.970 175.588 176.600 -0.070 0.000 1.083 117 K CA -0.369 55.914 56.287 -0.007 0.000 0.958 117 K CB 0.434 32.925 32.500 -0.013 0.000 1.318 117 K HN 0.219 nan 8.250 nan 0.000 0.448 118 V N 4.659 124.554 119.914 -0.032 0.000 2.483 118 V HA 0.514 4.635 4.120 0.003 0.000 0.295 118 V C -0.038 176.053 176.094 -0.005 0.000 1.035 118 V CA -0.933 61.338 62.300 -0.049 0.000 0.896 118 V CB 1.531 33.375 31.823 0.035 0.000 0.986 118 V HN 0.650 nan 8.190 nan 0.000 0.447 119 R N 2.982 123.479 120.500 -0.005 0.000 2.621 119 R HA 0.595 4.937 4.340 0.003 0.000 0.292 119 R C -1.636 174.735 176.300 0.118 0.000 0.969 119 R CA -0.572 55.548 56.100 0.033 0.000 0.887 119 R CB 2.388 32.724 30.300 0.061 0.000 1.180 119 R HN 0.670 nan 8.270 nan 0.000 0.450 120 F N 2.806 122.660 119.950 -0.159 0.000 2.585 120 F HA 0.417 4.946 4.527 0.003 0.000 0.319 120 F C -0.887 174.723 175.800 -0.318 0.000 1.165 120 F CA -0.426 57.539 58.000 -0.059 0.000 0.949 120 F CB 1.260 40.327 39.000 0.113 0.000 1.218 120 F HN 0.410 nan 8.300 nan 0.000 0.453 121 H N 3.508 122.483 119.070 -0.159 0.000 2.667 121 H HA 0.655 5.212 4.556 0.003 0.000 0.353 121 H C -0.463 174.812 175.328 -0.088 0.000 1.072 121 H CA -1.027 55.004 56.048 -0.028 0.000 1.214 121 H CB 2.102 31.840 29.762 -0.040 0.000 1.600 121 H HN 0.843 nan 8.280 nan 0.000 0.527 122 G N 1.399 110.323 108.800 0.207 0.000 2.662 122 G HA2 0.534 4.496 3.960 0.003 0.000 0.302 122 G HA3 0.534 4.496 3.960 0.003 0.000 0.302 122 G C -0.673 174.363 174.900 0.226 0.000 1.389 122 G CA -0.568 44.689 45.100 0.262 0.000 0.998 122 G HN 0.498 nan 8.290 nan 0.000 0.502 123 V N -0.404 119.568 119.914 0.097 0.000 3.130 123 V HA 0.736 4.857 4.120 0.003 0.000 0.310 123 V C 0.287 176.303 176.094 -0.131 0.000 1.158 123 V CA -1.162 61.158 62.300 0.033 0.000 1.029 123 V CB 1.861 33.691 31.823 0.012 0.000 1.057 123 V HN 0.764 nan 8.190 nan 0.000 0.436 124 N N -0.738 117.929 118.700 -0.055 0.000 2.741 124 N HA -0.189 4.553 4.740 0.003 0.000 0.250 124 N C -0.702 174.720 175.510 -0.147 0.000 1.115 124 N CA 1.142 54.137 53.050 -0.093 0.000 0.724 124 N CB -1.668 36.750 38.487 -0.116 0.000 1.090 124 N HN 0.750 nan 8.380 nan 0.000 0.558 125 F N 1.432 121.387 119.950 0.009 0.000 2.472 125 F HA 0.271 4.801 4.527 0.005 0.000 0.364 125 F C -1.255 174.540 175.800 -0.008 0.000 1.090 125 F CA -1.668 56.325 58.000 -0.012 0.000 1.188 125 F CB 0.284 39.247 39.000 -0.062 0.000 1.105 125 F HN -0.135 nan 8.300 nan 0.000 0.536 126 P HA 0.054 nan 4.420 nan 0.000 0.266 126 P C 0.182 177.524 177.300 0.069 0.000 1.195 126 P CA 0.068 63.220 63.100 0.087 0.000 0.768 126 P CB 0.901 32.639 31.700 0.064 0.000 0.838 127 A N 3.548 126.396 122.820 0.046 0.000 1.940 127 A HA -0.191 4.131 4.320 0.003 0.000 0.219 127 A C 1.520 179.104 177.584 0.001 0.000 1.176 127 A CA 1.551 53.604 52.037 0.027 0.000 0.631 127 A CB -0.749 18.265 19.000 0.024 0.000 0.814 127 A HN 0.565 nan 8.150 nan 0.000 0.446 128 N N 0.089 118.786 118.700 -0.005 0.000 2.276 128 N HA 0.114 4.855 4.740 0.003 0.000 0.212 128 N C 0.648 176.127 175.510 -0.051 0.000 1.127 128 N CA 0.591 53.626 53.050 -0.026 0.000 0.834 128 N CB 0.346 38.822 38.487 -0.019 0.000 1.014 128 N HN 0.421 nan 8.380 nan 0.000 0.491 129 G N 1.544 110.314 108.800 -0.051 0.000 2.572 129 G HA2 0.161 4.123 3.960 0.003 0.000 0.261 129 G HA3 0.161 4.123 3.960 0.003 0.000 0.261 129 G C -1.207 173.574 174.900 -0.200 0.000 1.197 129 G CA -0.832 44.203 45.100 -0.109 0.000 0.870 129 G HN -0.039 nan 8.290 nan 0.000 0.548 130 P HA -0.098 nan 4.420 nan 0.000 0.220 130 P C 1.842 178.931 177.300 -0.352 0.000 1.148 130 P CA 0.558 63.426 63.100 -0.386 0.000 0.803 130 P CB 0.186 31.524 31.700 -0.604 0.000 0.782 131 V N -0.122 119.566 119.914 -0.377 0.000 2.283 131 V HA -0.176 3.946 4.120 0.003 0.000 0.243 131 V C 2.647 178.580 176.094 -0.269 0.000 1.039 131 V CA 1.686 63.758 62.300 -0.380 0.000 1.016 131 V CB -1.049 30.371 31.823 -0.671 0.000 0.650 131 V HN 0.011 nan 8.190 nan 0.000 0.449 132 M N -0.534 118.949 119.600 -0.195 0.000 2.319 132 M HA -0.052 4.430 4.480 0.003 0.000 0.265 132 M C 1.960 178.197 176.300 -0.105 0.000 1.068 132 M CA 1.290 56.528 55.300 -0.105 0.000 1.118 132 M CB -1.071 31.506 32.600 -0.039 0.000 1.395 132 M HN 0.321 nan 8.290 nan 0.000 0.435 133 Q N 0.614 120.339 119.800 -0.125 0.000 2.403 133 Q HA 0.077 4.419 4.340 0.003 0.000 0.203 133 Q C -0.033 175.886 176.000 -0.135 0.000 0.932 133 Q CA 0.075 55.809 55.803 -0.114 0.000 0.945 133 Q CB 0.057 28.732 28.738 -0.105 0.000 1.045 133 Q HN 0.466 nan 8.270 nan 0.000 0.511 134 K N 1.019 121.315 120.400 -0.174 0.000 3.257 134 K HA -0.156 4.166 4.320 0.003 0.000 0.270 134 K C 0.055 176.550 176.600 -0.175 0.000 0.984 134 K CA 0.290 56.457 56.287 -0.201 0.000 0.739 134 K CB -0.506 31.876 32.500 -0.196 0.000 1.351 134 K HN 0.037 nan 8.250 nan 0.000 0.463 135 K N 0.011 120.299 120.400 -0.186 0.000 2.399 135 K HA 0.026 4.347 4.320 0.003 0.000 0.204 135 K C 0.719 177.219 176.600 -0.167 0.000 1.023 135 K CA 0.360 56.552 56.287 -0.158 0.000 1.127 135 K CB 0.766 33.174 32.500 -0.154 0.000 0.856 135 K HN 0.538 nan 8.250 nan 0.000 0.514 136 T N -2.021 112.418 114.554 -0.193 0.000 2.909 136 T HA 0.430 4.782 4.350 0.003 0.000 0.289 136 T C 1.309 175.919 174.700 -0.150 0.000 1.005 136 T CA -0.590 61.396 62.100 -0.190 0.000 1.084 136 T CB 1.263 69.987 68.868 -0.239 0.000 0.975 136 T HN -0.040 nan 8.240 nan 0.000 0.509 137 L N 0.904 122.052 121.223 -0.124 0.000 2.433 137 L HA 0.417 4.758 4.340 0.003 0.000 0.200 137 L C 0.841 177.686 176.870 -0.041 0.000 1.059 137 L CA 0.043 54.844 54.840 -0.066 0.000 0.835 137 L CB -0.032 41.999 42.059 -0.047 0.000 1.076 137 L HN 0.850 nan 8.230 nan 0.000 0.481 138 K N -1.697 118.665 120.400 -0.064 0.000 2.625 138 K HA 0.207 4.528 4.320 0.003 0.000 0.284 138 K C -2.089 174.495 176.600 -0.026 0.000 0.984 138 K CA -0.810 55.475 56.287 -0.003 0.000 0.865 138 K CB 0.445 33.001 32.500 0.094 0.000 1.468 138 K HN -0.197 nan 8.250 nan 0.000 0.407 139 W N 2.217 123.587 121.300 0.117 0.000 2.238 139 W HA 0.183 4.845 4.660 0.002 0.000 0.321 139 W C 0.394 176.985 176.519 0.120 0.000 1.293 139 W CA -0.121 57.295 57.345 0.119 0.000 1.204 139 W CB 0.750 30.266 29.460 0.094 0.000 1.167 139 W HN 0.323 nan 8.180 nan 0.000 0.553 140 E N 3.490 123.929 120.200 0.398 0.000 2.390 140 E HA 0.136 4.488 4.350 0.003 0.000 0.261 140 E C -1.954 174.784 176.600 0.231 0.000 1.076 140 E CA -1.668 54.897 56.400 0.276 0.000 0.905 140 E CB -0.210 29.631 29.700 0.236 0.000 0.984 140 E HN 0.040 nan 8.360 nan 0.000 0.427 141 P HA -0.032 nan 4.420 nan 0.000 0.266 141 P C -0.573 176.788 177.300 0.101 0.000 1.195 141 P CA 0.320 63.496 63.100 0.126 0.000 0.768 141 P CB 0.557 32.316 31.700 0.098 0.000 0.838 142 S N 0.519 116.273 115.700 0.089 0.000 2.627 142 S HA 0.738 5.210 4.470 0.003 0.000 0.283 142 S C -0.946 173.700 174.600 0.077 0.000 1.127 142 S CA -0.646 57.594 58.200 0.067 0.000 0.863 142 S CB 1.415 64.628 63.200 0.021 0.000 1.121 142 S HN 0.231 nan 8.310 nan 0.000 0.479 143 T N 1.456 116.044 114.554 0.057 0.000 2.847 143 T HA 0.441 4.792 4.350 0.003 0.000 0.291 143 T C -0.859 173.857 174.700 0.026 0.000 0.998 143 T CA -0.460 61.668 62.100 0.046 0.000 0.967 143 T CB 1.222 70.121 68.868 0.051 0.000 0.954 143 T HN 0.739 nan 8.240 nan 0.000 0.441 144 E N 2.466 122.690 120.200 0.040 0.000 2.259 144 E HA 0.297 4.649 4.350 0.003 0.000 0.281 144 E C -0.737 175.798 176.600 -0.107 0.000 1.027 144 E CA -0.763 55.639 56.400 0.003 0.000 0.838 144 E CB 0.522 30.281 29.700 0.098 0.000 1.066 144 E HN 0.171 nan 8.360 nan 0.000 0.401 145 K N 4.257 124.612 120.400 -0.075 0.000 2.281 145 K HA 0.286 4.608 4.320 0.003 0.000 0.272 145 K C -0.578 175.966 176.600 -0.094 0.000 1.048 145 K CA -0.183 56.026 56.287 -0.130 0.000 0.898 145 K CB 0.931 33.453 32.500 0.037 0.000 1.128 145 K HN 0.458 nan 8.250 nan 0.000 0.460 146 M N 4.715 124.070 119.600 -0.408 0.000 2.157 146 M HA 0.345 4.827 4.480 0.003 0.000 0.354 146 M C -0.717 175.464 176.300 -0.198 0.000 1.170 146 M CA -0.694 54.373 55.300 -0.388 0.000 1.060 146 M CB 0.467 32.548 32.600 -0.864 0.000 1.615 146 M HN 0.625 nan 8.290 nan 0.000 0.460 147 Y N -0.108 120.105 120.300 -0.145 0.000 2.656 147 Y HA 0.742 5.293 4.550 0.002 0.000 0.334 147 Y C -1.347 174.542 175.900 -0.020 0.000 1.179 147 Y CA -1.479 56.616 58.100 -0.008 0.000 1.050 147 Y CB 0.700 39.236 38.460 0.125 0.000 1.308 147 Y HN 0.226 nan 8.280 nan 0.000 0.456 148 V N 2.933 122.880 119.914 0.055 0.000 2.465 148 V HA 0.611 4.733 4.120 0.003 0.000 0.279 148 V C -0.410 175.707 176.094 0.038 0.000 1.045 148 V CA -0.257 62.014 62.300 -0.049 0.000 0.938 148 V CB 1.013 32.827 31.823 -0.014 0.000 0.986 148 V HN 0.738 nan 8.190 nan 0.000 0.467 149 R N 3.770 124.232 120.500 -0.062 0.000 2.538 149 R HA 0.411 4.753 4.340 0.003 0.000 0.292 149 R C -0.375 175.919 176.300 -0.010 0.000 1.008 149 R CA -0.448 55.666 56.100 0.023 0.000 0.896 149 R CB 0.722 31.058 30.300 0.060 0.000 1.187 149 R HN 0.684 nan 8.270 nan 0.000 0.440 150 D N 3.637 124.044 120.400 0.013 0.000 2.704 150 D HA -0.168 4.473 4.640 0.003 0.000 0.232 150 D C 0.715 177.010 176.300 -0.009 0.000 1.183 150 D CA 2.416 56.418 54.000 0.003 0.000 0.647 150 D CB -0.988 39.813 40.800 0.003 0.000 1.013 150 D HN 1.073 nan 8.370 nan 0.000 0.415 151 G N -1.543 107.250 108.800 -0.012 0.000 2.168 151 G HA2 -0.252 3.710 3.960 0.003 0.000 0.263 151 G HA3 -0.252 3.710 3.960 0.003 0.000 0.263 151 G C 0.340 175.215 174.900 -0.041 0.000 0.977 151 G CA 0.444 45.533 45.100 -0.018 0.000 0.659 151 G HN 0.927 nan 8.290 nan 0.000 0.533 152 V N 0.841 120.714 119.914 -0.067 0.000 2.588 152 V HA 0.628 4.750 4.120 0.003 0.000 0.304 152 V C 0.309 176.298 176.094 -0.176 0.000 1.042 152 V CA -1.018 61.224 62.300 -0.097 0.000 0.877 152 V CB 1.811 33.600 31.823 -0.056 0.000 0.996 152 V HN 0.427 nan 8.190 nan 0.000 0.425 153 L N 5.128 126.196 121.223 -0.258 0.000 2.462 153 L HA 0.431 4.773 4.340 0.003 0.000 0.272 153 L C 0.240 177.031 176.870 -0.132 0.000 1.166 153 L CA 1.357 56.023 54.840 -0.291 0.000 0.880 153 L CB 0.565 42.294 42.059 -0.551 0.000 1.142 153 L HN 0.829 nan 8.230 nan 0.000 0.473 154 T N 4.029 118.395 114.554 -0.313 0.000 2.861 154 T HA 0.732 5.084 4.350 0.003 0.000 0.287 154 T C -0.096 174.414 174.700 -0.316 0.000 1.003 154 T CA -0.353 61.517 62.100 -0.384 0.000 0.977 154 T CB 1.620 70.062 68.868 -0.710 0.000 0.996 154 T HN 0.831 nan 8.240 nan 0.000 0.448 155 G N 1.752 110.514 108.800 -0.064 0.000 2.557 155 G HA2 0.586 4.547 3.960 0.003 0.000 0.310 155 G HA3 0.586 4.547 3.960 0.003 0.000 0.310 155 G C -1.367 173.535 174.900 0.002 0.000 1.328 155 G CA -0.620 44.500 45.100 0.034 0.000 0.945 155 G HN 0.541 nan 8.290 nan 0.000 0.494 156 D N 1.503 121.953 120.400 0.083 0.000 2.192 156 D HA 0.561 5.203 4.640 0.003 0.000 0.246 156 D C 0.013 176.311 176.300 -0.003 0.000 1.042 156 D CA 0.042 54.074 54.000 0.052 0.000 0.847 156 D CB 2.371 43.255 40.800 0.140 0.000 1.186 156 D HN 0.302 nan 8.370 nan 0.000 0.461 157 I N 0.480 121.014 120.570 -0.061 0.000 2.533 157 I HA 0.193 4.365 4.170 0.003 0.000 0.290 157 I C -0.084 175.982 176.117 -0.084 0.000 1.056 157 I CA -0.781 60.471 61.300 -0.080 0.000 1.057 157 I CB 2.262 40.175 38.000 -0.145 0.000 1.240 157 I HN -0.021 nan 8.210 nan 0.000 0.423 158 T N 7.234 121.757 114.554 -0.050 0.000 2.782 158 T HA 0.459 4.811 4.350 0.003 0.000 0.298 158 T C 0.059 174.745 174.700 -0.024 0.000 0.944 158 T CA -0.142 61.935 62.100 -0.038 0.000 1.001 158 T CB -0.110 68.748 68.868 -0.016 0.000 0.932 158 T HN 0.361 nan 8.240 nan 0.000 0.524 159 M N 2.422 122.006 119.600 -0.027 0.000 2.598 159 M HA 0.761 5.243 4.480 0.003 0.000 0.317 159 M C -0.201 176.231 176.300 0.221 0.000 1.201 159 M CA -1.052 54.284 55.300 0.060 0.000 0.971 159 M CB 2.002 34.539 32.600 -0.104 0.000 1.657 159 M HN 0.517 nan 8.290 nan 0.000 0.470 160 A N 2.519 125.570 122.820 0.385 0.000 2.437 160 A HA 0.699 5.020 4.320 0.003 0.000 0.293 160 A C -1.300 176.521 177.584 0.395 0.000 1.038 160 A CA -0.654 51.591 52.037 0.346 0.000 0.708 160 A CB 1.083 20.207 19.000 0.207 0.000 1.251 160 A HN 0.840 nan 8.150 nan 0.000 0.409 161 L N 2.451 123.759 121.223 0.142 0.000 2.305 161 L HA 0.349 4.691 4.340 0.003 0.000 0.281 161 L C -0.036 176.868 176.870 0.058 0.000 1.085 161 L CA -0.722 54.050 54.840 -0.115 0.000 0.813 161 L CB 1.295 43.140 42.059 -0.356 0.000 1.157 161 L HN 0.751 nan 8.230 nan 0.000 0.436 162 L N 5.047 126.263 121.223 -0.012 0.000 2.367 162 L HA 0.328 4.670 4.340 0.003 0.000 0.275 162 L C -0.457 176.308 176.870 -0.175 0.000 1.129 162 L CA 0.548 55.269 54.840 -0.198 0.000 0.839 162 L CB 0.410 42.394 42.059 -0.126 0.000 1.133 162 L HN 0.390 nan 8.230 nan 0.000 0.453 163 L N 3.576 124.674 121.223 -0.209 0.000 2.332 163 L HA 0.486 4.827 4.340 0.003 0.000 0.269 163 L C 0.193 176.985 176.870 -0.130 0.000 1.016 163 L CA -1.034 53.716 54.840 -0.150 0.000 0.809 163 L CB 1.232 43.212 42.059 -0.130 0.000 1.280 163 L HN 0.568 nan 8.230 nan 0.000 0.447 164 E N 0.568 120.705 120.200 -0.104 0.000 2.376 164 E HA 0.243 4.595 4.350 0.003 0.000 0.266 164 E C 0.628 177.186 176.600 -0.070 0.000 1.009 164 E CA 0.756 57.110 56.400 -0.076 0.000 0.902 164 E CB 0.498 30.159 29.700 -0.066 0.000 0.972 164 E HN 0.858 nan 8.360 nan 0.000 0.439 165 G N 3.577 112.344 108.800 -0.055 0.000 2.141 165 G HA2 -0.326 3.636 3.960 0.003 0.000 0.231 165 G HA3 -0.326 3.636 3.960 0.003 0.000 0.231 165 G C 0.314 175.187 174.900 -0.046 0.000 0.984 165 G CA -0.100 44.975 45.100 -0.043 0.000 0.660 165 G HN 0.661 nan 8.290 nan 0.000 0.525 166 N N -1.234 117.423 118.700 -0.072 0.000 2.678 166 N HA -0.147 4.595 4.740 0.003 0.000 0.249 166 N C 0.789 176.232 175.510 -0.112 0.000 1.119 166 N CA 1.839 54.829 53.050 -0.100 0.000 0.718 166 N CB -1.222 37.240 38.487 -0.040 0.000 1.060 166 N HN 1.852 nan 8.380 nan 0.000 0.552 167 A N -0.837 121.920 122.820 -0.106 0.000 2.257 167 A HA 0.640 4.961 4.320 0.003 0.000 0.289 167 A C 0.101 177.581 177.584 -0.173 0.000 1.095 167 A CA -0.125 51.883 52.037 -0.048 0.000 0.836 167 A CB 0.531 19.532 19.000 0.001 0.000 1.111 167 A HN 0.412 nan 8.150 nan 0.000 0.497 168 H N -1.723 117.394 119.070 0.078 0.000 2.616 168 H HA 0.551 5.108 4.556 0.002 0.000 0.353 168 H C -1.645 173.800 175.328 0.194 0.000 1.170 168 H CA 0.077 56.193 56.048 0.113 0.000 1.212 168 H CB 1.545 31.366 29.762 0.099 0.000 1.653 168 H HN 0.588 nan 8.280 nan 0.000 0.537 169 Y N 1.921 122.321 120.300 0.166 0.000 2.332 169 Y HA 0.360 4.910 4.550 0.001 0.000 0.326 169 Y C -0.912 175.114 175.900 0.210 0.000 0.978 169 Y CA -1.083 57.106 58.100 0.147 0.000 1.205 169 Y CB 0.537 39.046 38.460 0.081 0.000 1.131 169 Y HN 0.502 nan 8.280 nan 0.000 0.462 170 R N 4.064 124.588 120.500 0.040 0.000 2.441 170 R HA 0.455 4.797 4.340 0.003 0.000 0.284 170 R C -0.988 175.213 176.300 -0.166 0.000 1.070 170 R CA -0.183 55.909 56.100 -0.012 0.000 1.047 170 R CB 1.075 31.390 30.300 0.026 0.000 1.016 170 R HN 0.771 nan 8.270 nan 0.000 0.477 171 C N 2.772 121.997 119.300 -0.126 0.000 2.535 171 C HA 0.375 4.837 4.460 0.003 0.000 0.319 171 C C -1.332 173.515 174.990 -0.239 0.000 1.171 171 C CA -0.721 58.089 59.018 -0.346 0.000 1.394 171 C CB 1.293 28.715 27.740 -0.530 0.000 1.990 171 C HN 0.688 nan 8.230 nan 0.000 0.466 172 D N 3.121 123.369 120.400 -0.253 0.000 2.233 172 D HA 0.421 5.062 4.640 0.003 0.000 0.240 172 D C -0.507 175.665 176.300 -0.212 0.000 1.074 172 D CA 0.490 54.382 54.000 -0.180 0.000 0.838 172 D CB 2.033 42.763 40.800 -0.117 0.000 1.124 172 D HN 0.564 nan 8.370 nan 0.000 0.475 173 S N 2.454 118.036 115.700 -0.196 0.000 2.454 173 S HA 0.546 5.018 4.470 0.003 0.000 0.306 173 S C -0.483 174.026 174.600 -0.151 0.000 1.100 173 S CA -0.862 57.213 58.200 -0.208 0.000 1.087 173 S CB 0.884 63.917 63.200 -0.277 0.000 1.019 173 S HN 0.433 nan 8.310 nan 0.000 0.480 174 R N 3.061 123.476 120.500 -0.141 0.000 2.476 174 R HA 0.553 4.894 4.340 0.003 0.000 0.305 174 R C -1.388 174.810 176.300 -0.170 0.000 0.965 174 R CA -0.333 55.695 56.100 -0.119 0.000 0.867 174 R CB 1.368 31.625 30.300 -0.071 0.000 1.176 174 R HN 0.623 nan 8.270 nan 0.000 0.447 175 T N 2.880 117.293 114.554 -0.236 0.000 2.829 175 T HA 0.356 4.708 4.350 0.003 0.000 0.280 175 T C -0.589 173.852 174.700 -0.431 0.000 0.999 175 T CA -0.692 61.169 62.100 -0.398 0.000 0.983 175 T CB 1.692 70.153 68.868 -0.678 0.000 0.968 175 T HN 0.660 nan 8.240 nan 0.000 0.446 176 T N 0.697 115.039 114.554 -0.353 0.000 2.797 176 T HA 0.672 5.023 4.350 0.003 0.000 0.279 176 T C -1.133 173.455 174.700 -0.186 0.000 0.991 176 T CA -0.763 61.200 62.100 -0.228 0.000 0.979 176 T CB 0.459 69.272 68.868 -0.091 0.000 0.943 176 T HN 0.460 nan 8.240 nan 0.000 0.444 177 Y N 1.197 121.584 120.300 0.145 0.000 2.352 177 Y HA 0.605 5.157 4.550 0.003 0.000 0.339 177 Y C 0.482 176.530 175.900 0.247 0.000 0.992 177 Y CA -1.082 57.213 58.100 0.325 0.000 1.100 177 Y CB 2.085 40.771 38.460 0.377 0.000 1.192 177 Y HN 0.525 nan 8.280 nan 0.000 0.458 178 K N 2.287 122.991 120.400 0.507 0.000 2.613 178 K HA 0.688 5.009 4.320 0.003 0.000 0.248 178 K C -0.861 175.952 176.600 0.353 0.000 0.959 178 K CA -0.776 55.725 56.287 0.357 0.000 0.855 178 K CB 1.992 34.611 32.500 0.197 0.000 1.143 178 K HN 0.773 nan 8.250 nan 0.000 0.437 179 A N 2.627 125.614 122.820 0.278 0.000 2.462 179 A HA 0.082 4.404 4.320 0.003 0.000 0.243 179 A C 1.012 178.605 177.584 0.017 0.000 1.076 179 A CA 0.079 52.125 52.037 0.014 0.000 0.773 179 A CB 0.384 19.197 19.000 -0.312 0.000 1.010 179 A HN 0.803 nan 8.150 nan 0.000 0.493 180 K N 0.210 120.591 120.400 -0.032 0.000 2.057 180 K HA -0.094 4.228 4.320 0.003 0.000 0.206 180 K C 0.437 177.015 176.600 -0.037 0.000 1.050 180 K CA 1.195 57.464 56.287 -0.031 0.000 0.935 180 K CB 0.052 32.521 32.500 -0.052 0.000 0.715 180 K HN 0.797 nan 8.250 nan 0.000 0.439 181 E N 1.498 121.660 120.200 -0.064 0.000 2.266 181 E HA 0.071 4.423 4.350 0.003 0.000 0.277 181 E C -0.805 175.767 176.600 -0.046 0.000 1.018 181 E CA -0.325 56.044 56.400 -0.052 0.000 0.840 181 E CB 0.799 30.465 29.700 -0.058 0.000 1.082 181 E HN -0.158 nan 8.360 nan 0.000 0.395 182 K N 1.982 122.366 120.400 -0.027 0.000 2.414 182 K HA 0.254 4.576 4.320 0.003 0.000 0.272 182 K C 0.825 177.411 176.600 -0.023 0.000 0.993 182 K CA 0.861 57.139 56.287 -0.015 0.000 0.964 182 K CB 0.515 33.010 32.500 -0.009 0.000 0.925 182 K HN 0.854 nan 8.250 nan 0.000 0.487 183 G N 0.315 109.108 108.800 -0.011 0.000 2.176 183 G HA2 -0.252 3.710 3.960 0.003 0.000 0.253 183 G HA3 -0.252 3.710 3.960 0.003 0.000 0.253 183 G C 0.101 174.986 174.900 -0.025 0.000 0.979 183 G CA 0.041 45.133 45.100 -0.013 0.000 0.641 183 G HN 0.382 nan 8.290 nan 0.000 0.530 184 V N 2.063 121.946 119.914 -0.051 0.000 2.450 184 V HA 0.183 4.305 4.120 0.003 0.000 0.281 184 V C 1.255 177.354 176.094 0.008 0.000 1.019 184 V CA 0.535 62.770 62.300 -0.109 0.000 1.062 184 V CB 1.123 32.752 31.823 -0.325 0.000 0.979 184 V HN 0.495 nan 8.190 nan 0.000 0.477 185 K N 5.778 126.176 120.400 -0.003 0.000 2.447 185 K HA 0.162 4.484 4.320 0.003 0.000 0.281 185 K C -0.345 176.325 176.600 0.117 0.000 1.031 185 K CA -0.366 55.944 56.287 0.038 0.000 1.019 185 K CB 0.242 32.743 32.500 0.001 0.000 0.918 185 K HN 0.583 nan 8.250 nan 0.000 0.476 186 L N 7.323 128.595 121.223 0.080 0.000 2.426 186 L HA 0.243 4.585 4.340 0.003 0.000 0.271 186 L C -1.585 175.270 176.870 -0.025 0.000 1.169 186 L CA -1.819 53.013 54.840 -0.015 0.000 0.836 186 L CB 0.576 42.583 42.059 -0.087 0.000 1.112 186 L HN 0.707 nan 8.230 nan 0.000 0.465 187 P HA 0.186 nan 4.420 nan 0.000 0.276 187 P C -0.220 177.112 177.300 0.054 0.000 1.261 187 P CA -0.410 62.685 63.100 -0.008 0.000 0.800 187 P CB 0.762 32.460 31.700 -0.004 0.000 1.066 188 G N -0.650 108.209 108.800 0.099 0.000 2.580 188 G HA2 0.206 4.167 3.960 0.003 0.000 0.278 188 G HA3 0.206 4.167 3.960 0.003 0.000 0.278 188 G C -1.014 174.040 174.900 0.257 0.000 1.212 188 G CA -0.591 44.602 45.100 0.154 0.000 0.939 188 G HN 0.513 nan 8.290 nan 0.000 0.513 189 Y N 2.185 122.562 120.300 0.128 0.000 2.810 189 Y HA 0.239 4.791 4.550 0.002 0.000 0.332 189 Y C 0.873 176.868 175.900 0.158 0.000 1.243 189 Y CA 0.663 58.829 58.100 0.109 0.000 1.537 189 Y CB 0.046 38.542 38.460 0.060 0.000 1.265 189 Y HN 0.724 nan 8.280 nan 0.000 0.572 190 H N 4.228 122.923 119.070 -0.625 0.000 2.960 190 H HA 0.544 5.102 4.556 0.003 0.000 0.323 190 H C -2.171 172.747 175.328 -0.683 0.000 1.326 190 H CA -1.291 54.451 56.048 -0.510 0.000 1.124 190 H CB 0.778 30.399 29.762 -0.235 0.000 1.853 190 H HN 0.585 nan 8.280 nan 0.000 0.536 191 L N 0.761 121.678 121.223 -0.508 0.000 2.342 191 L HA 0.526 4.868 4.340 0.003 0.000 0.271 191 L C -0.297 176.272 176.870 -0.501 0.000 1.008 191 L CA -0.918 53.571 54.840 -0.584 0.000 0.818 191 L CB 2.082 43.724 42.059 -0.696 0.000 1.296 191 L HN 0.477 nan 8.230 nan 0.000 0.427 192 V N 1.298 120.997 119.914 -0.360 0.000 2.409 192 V HA 0.342 4.464 4.120 0.003 0.000 0.290 192 V C -0.859 175.025 176.094 -0.350 0.000 1.017 192 V CA -0.884 61.202 62.300 -0.356 0.000 0.841 192 V CB 1.438 33.042 31.823 -0.365 0.000 1.003 192 V HN 0.598 nan 8.190 nan 0.000 0.426 193 D N 3.622 123.886 120.400 -0.226 0.000 2.389 193 D HA 0.317 4.958 4.640 0.003 0.000 0.247 193 D C -0.089 175.967 176.300 -0.407 0.000 1.128 193 D CA 0.415 54.308 54.000 -0.177 0.000 0.884 193 D CB 0.487 41.237 40.800 -0.084 0.000 1.194 193 D HN 0.491 nan 8.370 nan 0.000 0.441 194 H N 0.331 119.348 119.070 -0.088 0.000 2.690 194 H HA 0.478 5.036 4.556 0.003 0.000 0.368 194 H C -0.815 174.484 175.328 -0.048 0.000 1.150 194 H CA -0.614 55.375 56.048 -0.098 0.000 1.174 194 H CB 2.119 31.812 29.762 -0.116 0.000 1.684 194 H HN 0.311 nan 8.280 nan 0.000 0.538 195 C N 4.394 123.760 119.300 0.111 0.000 2.642 195 C HA 0.589 5.051 4.460 0.003 0.000 0.344 195 C C -0.639 174.431 174.990 0.132 0.000 1.110 195 C CA -0.481 58.616 59.018 0.133 0.000 1.298 195 C CB -0.222 27.610 27.740 0.152 0.000 1.827 195 C HN 0.797 nan 8.230 nan 0.000 0.467 196 I N 4.524 125.189 120.570 0.158 0.000 2.545 196 I HA 0.649 4.821 4.170 0.003 0.000 0.292 196 I C -0.792 175.471 176.117 0.244 0.000 1.040 196 I CA 0.047 61.445 61.300 0.163 0.000 1.068 196 I CB 1.565 39.628 38.000 0.105 0.000 1.251 196 I HN 0.825 nan 8.210 nan 0.000 0.424 197 E N 7.100 127.455 120.200 0.258 0.000 2.304 197 E HA 0.395 4.746 4.350 0.003 0.000 0.277 197 E C -1.509 175.232 176.600 0.235 0.000 0.898 197 E CA -0.691 55.861 56.400 0.254 0.000 0.764 197 E CB 1.919 31.775 29.700 0.260 0.000 1.216 197 E HN 0.564 nan 8.360 nan 0.000 0.419 198 I N 6.398 127.092 120.570 0.207 0.000 2.363 198 I HA 0.027 4.199 4.170 0.003 0.000 0.292 198 I C 1.261 177.464 176.117 0.142 0.000 1.075 198 I CA 0.057 61.465 61.300 0.179 0.000 1.333 198 I CB 0.567 38.678 38.000 0.185 0.000 1.415 198 I HN 0.661 nan 8.210 nan 0.000 0.502 199 L N 5.054 126.342 121.223 0.109 0.000 2.109 199 L HA -0.048 4.294 4.340 0.003 0.000 0.207 199 L C 0.853 177.733 176.870 0.017 0.000 1.086 199 L CA 0.771 55.641 54.840 0.050 0.000 0.760 199 L CB -0.356 41.714 42.059 0.019 0.000 0.910 199 L HN 0.771 nan 8.230 nan 0.000 0.437 200 S N -1.534 114.174 115.700 0.013 0.000 2.567 200 S HA 0.577 5.049 4.470 0.003 0.000 0.270 200 S C -1.094 173.465 174.600 -0.068 0.000 1.152 200 S CA -0.966 57.193 58.200 -0.069 0.000 0.835 200 S CB 1.879 65.012 63.200 -0.110 0.000 1.115 200 S HN 0.382 nan 8.310 nan 0.000 0.459 201 H N -1.456 117.456 119.070 -0.264 0.000 3.042 201 H HA 0.717 5.275 4.556 0.003 0.000 0.346 201 H C -1.461 173.632 175.328 -0.392 0.000 1.294 201 H CA -0.847 54.952 56.048 -0.415 0.000 1.141 201 H CB 0.373 29.679 29.762 -0.761 0.000 1.872 201 H HN 0.642 nan 8.280 nan 0.000 0.541 202 D N 0.425 120.644 120.400 -0.301 0.000 2.411 202 D HA 0.087 4.729 4.640 0.003 0.000 0.251 202 D C 1.084 177.251 176.300 -0.222 0.000 1.201 202 D CA -0.858 52.987 54.000 -0.259 0.000 0.996 202 D CB 1.039 41.742 40.800 -0.162 0.000 1.101 202 D HN 0.665 nan 8.370 nan 0.000 0.504 203 K N -0.867 119.440 120.400 -0.155 0.000 2.113 203 K HA -0.165 4.157 4.320 0.003 0.000 0.208 203 K C 0.299 176.882 176.600 -0.027 0.000 1.047 203 K CA 1.387 57.624 56.287 -0.083 0.000 0.928 203 K CB 0.005 32.470 32.500 -0.059 0.000 0.716 203 K HN 0.401 nan 8.250 nan 0.000 0.446 204 D N -1.023 119.359 120.400 -0.030 0.000 2.363 204 D HA 0.017 4.659 4.640 0.003 0.000 0.214 204 D C -0.497 175.867 176.300 0.107 0.000 1.093 204 D CA -0.012 54.012 54.000 0.040 0.000 0.837 204 D CB 0.276 41.076 40.800 0.000 0.000 0.948 204 D HN 0.156 nan 8.370 nan 0.000 0.507 205 Y N 0.043 120.266 120.300 -0.128 0.000 4.177 205 Y HA -0.284 4.268 4.550 0.004 0.000 0.227 205 Y C 1.384 177.127 175.900 -0.262 0.000 1.154 205 Y CA 0.123 58.053 58.100 -0.284 0.000 1.887 205 Y CB -2.382 35.839 38.460 -0.398 0.000 1.594 205 Y HN 0.109 nan 8.280 nan 0.000 0.668 206 N N 0.566 119.232 118.700 -0.056 0.000 2.331 206 N HA -0.035 4.707 4.740 0.003 0.000 0.180 206 N C 0.283 175.760 175.510 -0.054 0.000 1.019 206 N CA 1.202 54.234 53.050 -0.029 0.000 0.881 206 N CB 0.125 38.603 38.487 -0.015 0.000 0.972 206 N HN 0.476 nan 8.380 nan 0.000 0.435 207 K N 0.486 120.819 120.400 -0.111 0.000 2.426 207 K HA 0.540 4.862 4.320 0.003 0.000 0.254 207 K C -1.251 175.241 176.600 -0.181 0.000 0.936 207 K CA -0.431 55.790 56.287 -0.110 0.000 0.801 207 K CB 3.089 35.539 32.500 -0.082 0.000 1.139 207 K HN -0.303 nan 8.250 nan 0.000 0.424 208 V N 2.697 122.509 119.914 -0.171 0.000 2.686 208 V HA 0.323 4.445 4.120 0.003 0.000 0.306 208 V C -0.833 175.228 176.094 -0.055 0.000 1.065 208 V CA -0.951 61.235 62.300 -0.191 0.000 0.894 208 V CB 2.019 33.561 31.823 -0.468 0.000 1.004 208 V HN 0.636 nan 8.190 nan 0.000 0.424 209 K N 3.950 124.336 120.400 -0.022 0.000 2.263 209 K HA 0.657 4.979 4.320 0.003 0.000 0.272 209 K C -1.460 175.186 176.600 0.077 0.000 1.033 209 K CA -0.547 55.754 56.287 0.024 0.000 0.884 209 K CB 1.323 33.826 32.500 0.006 0.000 1.107 209 K HN 0.511 nan 8.250 nan 0.000 0.460 210 L N 5.111 126.401 121.223 0.110 0.000 2.334 210 L HA 0.503 4.845 4.340 0.003 0.000 0.273 210 L C -1.632 175.353 176.870 0.191 0.000 1.013 210 L CA -0.627 54.308 54.840 0.159 0.000 0.816 210 L CB 1.336 43.496 42.059 0.167 0.000 1.278 210 L HN 0.659 nan 8.230 nan 0.000 0.431 211 Y N 3.164 123.501 120.300 0.061 0.000 2.504 211 Y HA 0.611 5.162 4.550 0.003 0.000 0.344 211 Y C -1.200 174.741 175.900 0.068 0.000 1.023 211 Y CA -0.555 57.570 58.100 0.042 0.000 1.020 211 Y CB 1.503 39.986 38.460 0.038 0.000 1.282 211 Y HN 0.708 nan 8.280 nan 0.000 0.454 212 E N 4.369 124.156 120.200 -0.688 0.000 2.314 212 E HA 0.238 4.590 4.350 0.003 0.000 0.272 212 E C -2.052 174.180 176.600 -0.614 0.000 0.884 212 E CA -0.777 55.336 56.400 -0.478 0.000 0.753 212 E CB 1.910 31.503 29.700 -0.177 0.000 1.213 212 E HN 0.938 nan 8.360 nan 0.000 0.432 213 H N 1.380 120.226 119.070 -0.372 0.000 2.609 213 H HA 0.704 5.262 4.556 0.003 0.000 0.344 213 H C -1.792 173.486 175.328 -0.082 0.000 1.040 213 H CA -0.608 55.326 56.048 -0.191 0.000 1.216 213 H CB 1.657 31.395 29.762 -0.040 0.000 1.529 213 H HN 0.517 nan 8.280 nan 0.000 0.519 214 A N 4.677 127.419 122.820 -0.130 0.000 2.422 214 A HA 0.572 4.894 4.320 0.003 0.000 0.302 214 A C -1.525 175.869 177.584 -0.316 0.000 1.041 214 A CA -0.547 51.303 52.037 -0.313 0.000 0.708 214 A CB 1.773 20.618 19.000 -0.258 0.000 1.257 214 A HN 0.400 nan 8.150 nan 0.000 0.414 215 V N 1.643 121.333 119.914 -0.374 0.000 2.569 215 V HA 0.659 4.781 4.120 0.003 0.000 0.301 215 V C 0.452 176.398 176.094 -0.247 0.000 1.044 215 V CA -0.374 61.771 62.300 -0.258 0.000 0.874 215 V CB 1.456 33.156 31.823 -0.205 0.000 1.002 215 V HN 1.370 nan 8.190 nan 0.000 0.424 216 A N 4.263 126.848 122.820 -0.392 0.000 2.354 216 A HA 0.855 5.177 4.320 0.003 0.000 0.269 216 A C -0.280 177.187 177.584 -0.195 0.000 1.109 216 A CA 0.114 51.863 52.037 -0.481 0.000 0.800 216 A CB 0.223 18.487 19.000 -1.226 0.000 1.045 216 A HN 1.414 nan 8.150 nan 0.000 0.489 217 H N -2.333 116.625 119.070 -0.187 0.000 2.948 217 H HA 0.573 5.130 4.556 0.003 0.000 0.315 217 H C -0.144 175.199 175.328 0.026 0.000 1.360 217 H CA -0.108 55.902 56.048 -0.063 0.000 1.125 217 H CB 0.807 30.550 29.762 -0.030 0.000 1.844 217 H HN 0.180 nan 8.280 nan 0.000 0.529 218 S N -0.020 115.813 115.700 0.221 0.000 2.556 218 S HA 0.437 4.909 4.470 0.003 0.000 0.216 218 S C 0.930 175.659 174.600 0.215 0.000 0.970 218 S CA 0.296 58.619 58.200 0.205 0.000 0.912 218 S CB -0.386 62.999 63.200 0.308 0.000 0.790 218 S HN 1.140 nan 8.310 nan 0.000 0.504 219 G N 1.428 110.441 108.800 0.356 0.000 2.782 219 G HA2 -0.218 3.744 3.960 0.003 0.000 0.228 219 G HA3 -0.218 3.744 3.960 0.003 0.000 0.228 219 G C -0.535 174.487 174.900 0.202 0.000 1.372 219 G CA -0.888 44.404 45.100 0.320 0.000 0.862 219 G HN 0.332 nan 8.290 nan 0.000 0.547 220 L N 1.342 122.646 121.223 0.135 0.000 2.485 220 L HA 0.275 4.617 4.340 0.003 0.000 0.275 220 L C -0.576 176.335 176.870 0.068 0.000 1.207 220 L CA -0.746 54.141 54.840 0.078 0.000 0.855 220 L CB 0.750 42.841 42.059 0.053 0.000 1.114 220 L HN 0.573 nan 8.230 nan 0.000 0.485 221 P HA 0.119 nan 4.420 nan 0.000 0.258 221 P C -0.317 177.001 177.300 0.030 0.000 1.416 221 P CA 0.004 63.123 63.100 0.032 0.000 0.927 221 P CB 0.298 32.009 31.700 0.018 0.000 1.444 222 D N 0.577 121.008 120.400 0.052 0.000 2.587 222 D HA 0.060 4.701 4.640 0.003 0.000 0.233 222 D C 0.379 176.722 176.300 0.071 0.000 1.213 222 D CA 0.100 54.122 54.000 0.036 0.000 0.827 222 D CB 0.241 41.056 40.800 0.026 0.000 1.006 222 D HN 0.372 nan 8.370 nan 0.000 0.490 223 N N 0.000 118.736 118.700 0.059 0.000 1.763 223 N HA 0.000 4.742 4.740 0.003 0.000 0.220 223 N CA 0.000 53.067 53.050 0.028 0.000 0.885 223 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 223 N HN 0.000 nan 8.380 nan 0.000 0.667