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 2vp9_1_E DATA FIRST_RESID 12 DATA SEQUENCE TKYAEGTQPF TVLIEGNIGS GKTTYLNHFE KYKNDICLLT EPVEKWRNVN DATA SEQUENCE GVNLLELMYK DPKKWAMPFQ SYVTLTMLQS HTAPTNKKLK IMERSIFSAR DATA SEQUENCE YCFVENMRRN GSLEQGMYNT LEEWYKFIEE SIHVQADLII YLRTSPEVAY DATA SEQUENCE ERIRQRARSE ESCVPLKYLQ ELHELHEDWL IHQXXXXXCK VLVLDAD 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.713 174.700 0.022 0.000 1.109 12 T CA 0.000 62.103 62.100 0.005 0.000 1.349 12 T CB 0.000 68.869 68.868 0.001 0.000 0.612 13 K N 1.197 121.607 120.400 0.017 0.000 2.202 13 K HA 0.493 4.813 4.320 -0.000 0.000 0.264 13 K C -0.510 176.155 176.600 0.109 0.000 1.010 13 K CA -0.712 55.609 56.287 0.057 0.000 0.940 13 K CB 0.499 33.038 32.500 0.065 0.000 0.983 13 K HN 0.285 nan 8.250 nan 0.000 0.475 14 Y N 1.304 121.620 120.300 0.026 0.000 2.702 14 Y HA 0.006 4.556 4.550 -0.000 0.000 0.336 14 Y C 1.002 176.950 175.900 0.081 0.000 1.235 14 Y CA 1.161 59.286 58.100 0.042 0.000 1.492 14 Y CB 0.242 38.723 38.460 0.035 0.000 1.308 14 Y HN 0.864 nan 8.280 nan 0.000 0.589 15 A N 2.932 125.346 122.820 -0.676 0.000 3.930 15 A HA -0.365 3.955 4.320 -0.000 0.000 0.267 15 A C 0.795 178.329 177.584 -0.083 0.000 0.971 15 A CA 1.097 52.840 52.037 -0.490 0.000 1.197 15 A CB -2.547 16.172 19.000 -0.469 0.000 1.073 15 A HN 0.870 nan 8.150 nan 0.000 0.871 16 E N -0.195 119.981 120.200 -0.041 0.000 2.653 16 E HA 0.290 4.640 4.350 -0.000 0.000 0.264 16 E C 1.370 177.869 176.600 -0.169 0.000 0.949 16 E CA 1.487 57.771 56.400 -0.193 0.000 0.953 16 E CB -0.206 29.388 29.700 -0.177 0.000 0.925 16 E HN 1.957 nan 8.360 nan 0.000 0.475 17 G N 3.411 112.067 108.800 -0.239 0.000 2.269 17 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.277 17 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.277 17 G C 0.674 175.553 174.900 -0.035 0.000 1.008 17 G CA 1.050 46.086 45.100 -0.107 0.000 0.774 17 G HN 0.790 nan 8.290 nan 0.000 0.511 18 T N -3.869 110.681 114.554 -0.007 0.000 3.129 18 T HA 0.499 4.849 4.350 -0.000 0.000 0.267 18 T C 0.449 175.163 174.700 0.023 0.000 1.018 18 T CA 0.175 62.270 62.100 -0.008 0.000 0.903 18 T CB 0.607 69.443 68.868 -0.054 0.000 1.067 18 T HN 0.286 nan 8.240 nan 0.000 0.549 19 Q N 2.371 122.210 119.800 0.064 0.000 2.356 19 Q HA 0.491 4.831 4.340 -0.000 0.000 0.270 19 Q C -2.746 173.309 176.000 0.090 0.000 1.058 19 Q CA -1.835 54.015 55.803 0.077 0.000 0.802 19 Q CB 2.758 31.555 28.738 0.098 0.000 1.303 19 Q HN 0.281 nan 8.270 nan 0.000 0.444 20 P HA 0.243 nan 4.420 nan 0.000 0.282 20 P C -0.277 177.118 177.300 0.158 0.000 1.287 20 P CA -0.679 62.495 63.100 0.123 0.000 0.792 20 P CB 0.594 32.363 31.700 0.115 0.000 1.163 21 F N 0.727 120.702 119.950 0.042 0.000 2.548 21 F HA -0.034 4.493 4.527 -0.000 0.000 0.403 21 F C 0.084 175.909 175.800 0.042 0.000 1.004 21 F CA 1.415 59.440 58.000 0.042 0.000 1.177 21 F CB -0.165 38.854 39.000 0.032 0.000 0.974 21 F HN 0.086 nan 8.300 nan 0.000 0.541 22 T N 6.346 120.737 114.554 -0.271 0.000 2.824 22 T HA 0.539 4.889 4.350 -0.000 0.000 0.282 22 T C -0.830 173.749 174.700 -0.200 0.000 0.993 22 T CA -0.610 61.417 62.100 -0.122 0.000 0.967 22 T CB 1.497 70.337 68.868 -0.046 0.000 0.960 22 T HN 0.308 nan 8.240 nan 0.000 0.441 23 V N 5.007 124.894 119.914 -0.044 0.000 2.459 23 V HA 0.521 4.641 4.120 -0.000 0.000 0.295 23 V C -0.443 175.663 176.094 0.020 0.000 1.029 23 V CA -0.833 61.461 62.300 -0.011 0.000 0.874 23 V CB 1.501 33.361 31.823 0.063 0.000 0.985 23 V HN 0.699 nan 8.190 nan 0.000 0.438 24 L N 5.514 126.768 121.223 0.051 0.000 2.313 24 L HA 0.572 4.912 4.340 -0.000 0.000 0.283 24 L C -0.645 176.284 176.870 0.099 0.000 1.013 24 L CA -0.636 54.266 54.840 0.104 0.000 0.816 24 L CB 1.641 43.819 42.059 0.199 0.000 1.236 24 L HN 0.378 nan 8.230 nan 0.000 0.419 25 I N 3.268 123.902 120.570 0.107 0.000 2.291 25 I HA 0.291 4.461 4.170 -0.000 0.000 0.290 25 I C 0.245 176.465 176.117 0.171 0.000 1.050 25 I CA -0.201 61.169 61.300 0.116 0.000 1.245 25 I CB 0.627 38.704 38.000 0.128 0.000 1.405 25 I HN 0.610 nan 8.210 nan 0.000 0.478 26 E N 4.271 124.579 120.200 0.180 0.000 2.212 26 E HA 0.845 5.195 4.350 -0.000 0.000 0.270 26 E C 0.142 176.937 176.600 0.325 0.000 0.956 26 E CA -0.641 55.925 56.400 0.278 0.000 0.825 26 E CB 3.012 32.828 29.700 0.193 0.000 1.167 26 E HN 0.787 nan 8.360 nan 0.000 0.400 27 G N 1.365 110.396 108.800 0.385 0.000 2.361 27 G HA2 0.020 3.980 3.960 -0.000 0.000 0.299 27 G HA3 0.020 3.980 3.960 -0.000 0.000 0.299 27 G C -0.824 174.112 174.900 0.059 0.000 1.544 27 G CA -0.925 44.326 45.100 0.252 0.000 0.860 27 G HN 0.317 nan 8.290 nan 0.000 0.610 28 N N -0.606 118.026 118.700 -0.114 0.000 2.326 28 N HA 0.232 4.972 4.740 -0.000 0.000 0.239 28 N C 0.962 176.555 175.510 0.139 0.000 1.301 28 N CA -0.388 52.606 53.050 -0.093 0.000 0.909 28 N CB 0.320 38.776 38.487 -0.051 0.000 1.156 28 N HN 0.462 nan 8.380 nan 0.000 0.462 29 I N 0.570 121.275 120.570 0.224 0.000 2.683 29 I HA 0.018 4.188 4.170 -0.000 0.000 0.286 29 I C 1.520 177.735 176.117 0.163 0.000 1.175 29 I CA 0.607 62.057 61.300 0.249 0.000 1.429 29 I CB -0.093 38.095 38.000 0.313 0.000 1.371 29 I HN 0.768 nan 8.210 nan 0.000 0.569 30 G N 4.060 112.942 108.800 0.136 0.000 2.147 30 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.244 30 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.244 30 G C 0.615 175.563 174.900 0.081 0.000 1.005 30 G CA 0.402 45.559 45.100 0.095 0.000 0.713 30 G HN 0.803 nan 8.290 nan 0.000 0.515 31 S N -0.793 114.960 115.700 0.088 0.000 2.577 31 S HA 0.462 4.932 4.470 -0.000 0.000 0.219 31 S C 1.868 176.506 174.600 0.064 0.000 0.962 31 S CA 0.913 59.153 58.200 0.065 0.000 0.921 31 S CB 0.589 63.830 63.200 0.069 0.000 0.789 31 S HN 2.268 nan 8.310 nan 0.000 0.497 32 G N 1.740 110.588 108.800 0.080 0.000 2.137 32 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.237 32 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.237 32 G C 0.679 175.656 174.900 0.129 0.000 1.002 32 G CA 0.430 45.584 45.100 0.091 0.000 0.702 32 G HN 0.506 nan 8.290 nan 0.000 0.515 33 K N -0.570 119.908 120.400 0.130 0.000 2.026 33 K HA -0.083 4.237 4.320 -0.000 0.000 0.208 33 K C 2.682 179.383 176.600 0.168 0.000 1.048 33 K CA 1.907 58.294 56.287 0.167 0.000 0.929 33 K CB -0.322 32.270 32.500 0.153 0.000 0.713 33 K HN 0.381 nan 8.250 nan 0.000 0.439 34 T N 0.735 115.354 114.554 0.108 0.000 2.684 34 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 34 T C 1.961 176.687 174.700 0.043 0.000 1.036 34 T CA 1.939 64.079 62.100 0.067 0.000 1.148 34 T CB -0.476 68.417 68.868 0.042 0.000 0.863 34 T HN 0.286 nan 8.240 nan 0.000 0.436 35 T N 0.978 115.556 114.554 0.040 0.000 2.652 35 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 35 T C 1.623 176.270 174.700 -0.088 0.000 1.039 35 T CA 1.564 63.648 62.100 -0.027 0.000 1.153 35 T CB -0.648 68.230 68.868 0.016 0.000 0.863 35 T HN 0.438 nan 8.240 nan 0.000 0.428 36 Y N 1.581 121.860 120.300 -0.034 0.000 2.151 36 Y HA -0.139 4.411 4.550 -0.000 0.000 0.284 36 Y C 1.979 177.977 175.900 0.163 0.000 1.166 36 Y CA 1.247 59.391 58.100 0.074 0.000 1.163 36 Y CB -0.519 38.037 38.460 0.160 0.000 0.974 36 Y HN 0.155 nan 8.280 nan 0.000 0.511 37 L N 0.066 121.369 121.223 0.133 0.000 2.395 37 L HA -0.159 4.181 4.340 -0.000 0.000 0.218 37 L C 1.945 178.881 176.870 0.110 0.000 1.130 37 L CA 0.545 55.466 54.840 0.134 0.000 0.826 37 L CB -0.502 41.614 42.059 0.096 0.000 0.941 37 L HN 0.221 nan 8.230 nan 0.000 0.451 38 N N -0.564 118.115 118.700 -0.034 0.000 2.289 38 N HA -0.181 4.559 4.740 -0.000 0.000 0.184 38 N C 1.665 177.159 175.510 -0.027 0.000 1.016 38 N CA 1.039 54.052 53.050 -0.061 0.000 0.872 38 N CB -0.245 38.167 38.487 -0.126 0.000 0.973 38 N HN 0.401 nan 8.380 nan 0.000 0.433 39 H N -1.018 118.047 119.070 -0.008 0.000 2.521 39 H HA 0.005 4.561 4.556 -0.000 0.000 0.286 39 H C 1.023 176.259 175.328 -0.154 0.000 1.034 39 H CA 0.543 56.502 56.048 -0.148 0.000 1.278 39 H CB -0.246 29.320 29.762 -0.327 0.000 1.386 39 H HN 0.266 nan 8.280 nan 0.000 0.567 40 F N 0.016 120.034 119.950 0.114 0.000 2.727 40 F HA 0.117 4.644 4.527 -0.000 0.000 0.302 40 F C 2.227 178.141 175.800 0.191 0.000 1.097 40 F CA -0.032 58.110 58.000 0.237 0.000 1.330 40 F CB 0.353 39.415 39.000 0.104 0.000 1.084 40 F HN 0.087 nan 8.300 nan 0.000 0.578 41 E N 1.453 121.766 120.200 0.189 0.000 2.106 41 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 41 E C 2.030 178.610 176.600 -0.033 0.000 0.984 41 E CA 1.216 57.662 56.400 0.077 0.000 0.806 41 E CB 0.070 29.790 29.700 0.033 0.000 0.750 41 E HN 0.420 nan 8.360 nan 0.000 0.458 42 K N -0.463 119.816 120.400 -0.202 0.000 2.211 42 K HA -0.195 4.125 4.320 -0.000 0.000 0.204 42 K C 0.963 177.342 176.600 -0.368 0.000 1.047 42 K CA 1.431 57.494 56.287 -0.374 0.000 0.935 42 K CB -0.353 31.789 32.500 -0.596 0.000 0.728 42 K HN 0.317 nan 8.250 nan 0.000 0.452 43 Y N 1.184 121.507 120.300 0.038 0.000 2.461 43 Y HA 0.200 4.750 4.550 -0.000 0.000 0.277 43 Y C 1.678 177.615 175.900 0.061 0.000 1.182 43 Y CA -0.545 57.586 58.100 0.052 0.000 1.276 43 Y CB 0.253 38.761 38.460 0.080 0.000 1.087 43 Y HN -0.107 nan 8.280 nan 0.000 0.519 44 K N 0.771 121.257 120.400 0.144 0.000 2.127 44 K HA -0.260 4.060 4.320 -0.000 0.000 0.212 44 K C 1.042 177.694 176.600 0.087 0.000 1.050 44 K CA 1.635 57.982 56.287 0.100 0.000 0.929 44 K CB -0.312 32.218 32.500 0.050 0.000 0.715 44 K HN 0.439 nan 8.250 nan 0.000 0.457 45 N N 0.783 119.530 118.700 0.078 0.000 2.453 45 N HA -0.097 4.643 4.740 -0.000 0.000 0.183 45 N C 0.530 176.084 175.510 0.073 0.000 1.041 45 N CA 1.180 54.267 53.050 0.063 0.000 0.900 45 N CB -0.015 38.501 38.487 0.048 0.000 0.961 45 N HN 0.341 nan 8.380 nan 0.000 0.443 46 D N -1.106 119.355 120.400 0.103 0.000 2.474 46 D HA 0.300 4.940 4.640 -0.000 0.000 0.213 46 D C -0.268 176.086 176.300 0.090 0.000 1.120 46 D CA 0.057 54.111 54.000 0.090 0.000 0.836 46 D CB 1.387 42.245 40.800 0.097 0.000 1.019 46 D HN 0.089 nan 8.370 nan 0.000 0.507 47 I N 0.955 121.591 120.570 0.110 0.000 2.478 47 I HA 0.207 4.377 4.170 -0.000 0.000 0.287 47 I C -0.709 175.459 176.117 0.084 0.000 1.042 47 I CA -1.001 60.363 61.300 0.107 0.000 1.067 47 I CB 2.090 40.185 38.000 0.158 0.000 1.233 47 I HN 0.016 nan 8.210 nan 0.000 0.431 48 C N 8.059 127.395 119.300 0.061 0.000 2.576 48 C HA 0.393 4.853 4.460 -0.000 0.000 0.401 48 C C -0.156 174.850 174.990 0.026 0.000 1.314 48 C CA -0.264 58.778 59.018 0.040 0.000 1.855 48 C CB -0.503 27.256 27.740 0.031 0.000 2.537 48 C HN 0.673 nan 8.230 nan 0.000 0.578 49 L N 8.051 129.286 121.223 0.020 0.000 2.388 49 L HA 0.489 4.829 4.340 -0.000 0.000 0.267 49 L C -1.105 175.756 176.870 -0.015 0.000 0.995 49 L CA -0.292 54.552 54.840 0.006 0.000 0.864 49 L CB 1.063 43.148 42.059 0.043 0.000 1.216 49 L HN 0.741 nan 8.230 nan 0.000 0.430 50 L N 4.531 125.732 121.223 -0.037 0.000 2.301 50 L HA 0.337 4.677 4.340 -0.000 0.000 0.278 50 L C 0.699 177.531 176.870 -0.064 0.000 1.022 50 L CA -0.451 54.355 54.840 -0.057 0.000 0.854 50 L CB 1.843 43.857 42.059 -0.076 0.000 1.226 50 L HN 0.573 nan 8.230 nan 0.000 0.429 51 T N -1.170 113.346 114.554 -0.063 0.000 2.868 51 T HA 0.141 4.491 4.350 -0.000 0.000 0.292 51 T C 0.232 174.863 174.700 -0.114 0.000 1.028 51 T CA -0.738 61.323 62.100 -0.065 0.000 1.059 51 T CB 1.262 70.095 68.868 -0.058 0.000 0.991 51 T HN 0.511 nan 8.240 nan 0.000 0.531 52 E N 2.137 122.269 120.200 -0.113 0.000 2.558 52 E HA 0.037 4.387 4.350 -0.000 0.000 0.255 52 E C -1.912 174.443 176.600 -0.407 0.000 0.968 52 E CA -1.445 54.839 56.400 -0.194 0.000 0.939 52 E CB 0.286 29.915 29.700 -0.119 0.000 0.921 52 E HN 0.420 nan 8.360 nan 0.000 0.477 53 P HA -0.006 nan 4.420 nan 0.000 0.228 53 P C 0.488 177.009 177.300 -1.299 0.000 1.748 53 P CA 0.033 62.725 63.100 -0.678 0.000 0.909 53 P CB 0.077 31.499 31.700 -0.463 0.000 1.882 54 V N -0.444 118.794 119.914 -1.127 0.000 2.332 54 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 54 V C 2.371 178.201 176.094 -0.439 0.000 1.055 54 V CA 1.656 63.398 62.300 -0.930 0.000 1.038 54 V CB -0.849 30.755 31.823 -0.366 0.000 0.651 54 V HN 0.248 nan 8.190 nan 0.000 0.450 55 E N 0.466 120.481 120.200 -0.308 0.000 2.153 55 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 55 E C 2.239 178.794 176.600 -0.076 0.000 0.988 55 E CA 1.126 57.444 56.400 -0.136 0.000 0.811 55 E CB -0.214 29.420 29.700 -0.110 0.000 0.746 55 E HN 0.614 nan 8.360 nan 0.000 0.466 56 K N -0.527 119.786 120.400 -0.144 0.000 2.057 56 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 56 K C 1.914 178.715 176.600 0.335 0.000 1.050 56 K CA 1.128 57.452 56.287 0.060 0.000 0.935 56 K CB -0.100 32.414 32.500 0.023 0.000 0.715 56 K HN 0.195 nan 8.250 nan 0.000 0.439 57 W N 0.987 122.408 121.300 0.201 0.000 2.519 57 W HA 0.026 4.686 4.660 -0.000 0.000 0.266 57 W C 1.563 178.178 176.519 0.160 0.000 1.253 57 W CA 0.287 57.792 57.345 0.267 0.000 1.274 57 W CB -0.514 29.105 29.460 0.265 0.000 1.114 57 W HN 0.069 nan 8.180 nan 0.000 0.596 58 R N -0.201 120.465 120.500 0.276 0.000 2.246 58 R HA -0.015 4.325 4.340 -0.000 0.000 0.199 58 R C 0.442 176.787 176.300 0.075 0.000 0.984 58 R CA 0.465 56.653 56.100 0.147 0.000 1.015 58 R CB -0.097 30.257 30.300 0.090 0.000 0.930 58 R HN -0.131 nan 8.270 nan 0.000 0.475 59 N N 0.505 119.254 118.700 0.081 0.000 2.733 59 N HA 0.075 4.815 4.740 -0.000 0.000 0.271 59 N C -1.501 174.023 175.510 0.024 0.000 1.720 59 N CA -0.105 52.965 53.050 0.034 0.000 0.803 59 N CB 1.175 39.677 38.487 0.025 0.000 1.208 59 N HN -0.219 nan 8.380 nan 0.000 0.498 60 V N 2.675 122.572 119.914 -0.028 0.000 2.267 60 V HA 0.204 4.324 4.120 -0.000 0.000 0.254 60 V C 0.166 176.209 176.094 -0.085 0.000 1.144 60 V CA -0.754 61.477 62.300 -0.114 0.000 0.992 60 V CB -0.348 31.289 31.823 -0.311 0.000 1.199 60 V HN 0.461 nan 8.190 nan 0.000 0.493 61 N N 4.307 122.981 118.700 -0.044 0.000 2.699 61 N HA -0.231 4.509 4.740 -0.000 0.000 0.256 61 N C 1.238 176.729 175.510 -0.031 0.000 0.993 61 N CA 1.600 54.632 53.050 -0.030 0.000 0.759 61 N CB -1.111 37.357 38.487 -0.031 0.000 0.906 61 N HN 1.217 nan 8.380 nan 0.000 0.541 62 G N -3.687 105.096 108.800 -0.029 0.000 2.279 62 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.223 62 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.223 62 G C -0.015 174.857 174.900 -0.045 0.000 1.015 62 G CA 0.014 45.096 45.100 -0.030 0.000 0.621 62 G HN 0.569 nan 8.290 nan 0.000 0.506 63 V N 2.060 121.936 119.914 -0.064 0.000 2.498 63 V HA 0.501 4.621 4.120 -0.000 0.000 0.279 63 V C 0.405 176.441 176.094 -0.096 0.000 1.048 63 V CA -0.765 61.472 62.300 -0.104 0.000 0.967 63 V CB 1.674 33.419 31.823 -0.130 0.000 0.988 63 V HN 0.378 nan 8.190 nan 0.000 0.473 64 N N 4.406 123.038 118.700 -0.113 0.000 2.602 64 N HA 0.241 4.981 4.740 -0.000 0.000 0.238 64 N C 0.822 176.259 175.510 -0.121 0.000 1.084 64 N CA -0.048 52.962 53.050 -0.066 0.000 0.952 64 N CB 0.831 39.287 38.487 -0.053 0.000 1.244 64 N HN 0.703 nan 8.380 nan 0.000 0.512 65 L N 2.268 123.476 121.223 -0.026 0.000 2.046 65 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 65 L C 2.048 178.916 176.870 -0.003 0.000 1.077 65 L CA 0.746 55.592 54.840 0.010 0.000 0.747 65 L CB -0.290 41.908 42.059 0.232 0.000 0.896 65 L HN 0.436 nan 8.230 nan 0.000 0.432 66 L N 0.336 121.626 121.223 0.112 0.000 2.013 66 L HA -0.284 4.056 4.340 -0.000 0.000 0.212 66 L C 2.453 179.201 176.870 -0.204 0.000 1.073 66 L CA 1.981 56.758 54.840 -0.106 0.000 0.753 66 L CB -0.602 41.584 42.059 0.213 0.000 0.890 66 L HN 0.271 nan 8.230 nan 0.000 0.432 67 E N -0.802 119.353 120.200 -0.075 0.000 2.031 67 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 67 E C 2.300 178.815 176.600 -0.141 0.000 0.994 67 E CA 1.570 57.939 56.400 -0.052 0.000 0.800 67 E CB -0.273 29.392 29.700 -0.058 0.000 0.752 67 E HN 0.545 nan 8.360 nan 0.000 0.447 68 L N 0.726 121.770 121.223 -0.298 0.000 2.081 68 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 68 L C 2.795 179.526 176.870 -0.231 0.000 1.080 68 L CA 0.988 55.544 54.840 -0.473 0.000 0.754 68 L CB -0.468 40.873 42.059 -1.196 0.000 0.893 68 L HN 0.419 nan 8.230 nan 0.000 0.433 69 M N -0.883 118.567 119.600 -0.251 0.000 2.132 69 M HA -0.242 4.237 4.480 -0.000 0.000 0.263 69 M C 2.169 178.320 176.300 -0.248 0.000 1.065 69 M CA 1.979 57.117 55.300 -0.270 0.000 1.122 69 M CB -0.524 31.601 32.600 -0.792 0.000 1.365 69 M HN 0.202 nan 8.290 nan 0.000 0.411 70 Y N -0.090 120.095 120.300 -0.191 0.000 2.516 70 Y HA -0.157 4.393 4.550 -0.000 0.000 0.291 70 Y C 2.553 178.400 175.900 -0.088 0.000 1.131 70 Y CA 0.882 58.897 58.100 -0.143 0.000 1.281 70 Y CB 0.084 38.460 38.460 -0.140 0.000 1.013 70 Y HN 0.285 nan 8.280 nan 0.000 0.554 71 K N -0.171 120.273 120.400 0.073 0.000 2.099 71 K HA -0.088 4.232 4.320 -0.000 0.000 0.203 71 K C -0.007 176.638 176.600 0.074 0.000 1.047 71 K CA 1.249 57.566 56.287 0.050 0.000 0.963 71 K CB 0.428 32.932 32.500 0.007 0.000 0.759 71 K HN -0.043 nan 8.250 nan 0.000 0.451 72 D N -0.169 120.303 120.400 0.119 0.000 2.552 72 D HA 0.206 4.846 4.640 -0.000 0.000 0.285 72 D C -2.300 174.112 176.300 0.187 0.000 1.206 72 D CA -2.213 51.889 54.000 0.170 0.000 0.826 72 D CB 1.302 42.254 40.800 0.253 0.000 1.179 72 D HN -0.102 nan 8.370 nan 0.000 0.508 73 P HA -0.127 nan 4.420 nan 0.000 0.216 73 P C 1.250 178.597 177.300 0.078 0.000 1.150 73 P CA 0.978 64.127 63.100 0.081 0.000 0.837 73 P CB 0.332 32.063 31.700 0.053 0.000 0.786 74 K N -0.537 119.897 120.400 0.056 0.000 2.362 74 K HA -0.127 4.193 4.320 -0.000 0.000 0.200 74 K C 1.977 178.559 176.600 -0.030 0.000 1.046 74 K CA 0.953 57.253 56.287 0.022 0.000 0.952 74 K CB -0.051 32.459 32.500 0.017 0.000 0.753 74 K HN 0.166 nan 8.250 nan 0.000 0.466 75 K N -1.019 119.348 120.400 -0.055 0.000 2.287 75 K HA -0.019 4.301 4.320 -0.000 0.000 0.199 75 K C 0.995 177.312 176.600 -0.473 0.000 1.061 75 K CA 0.321 56.437 56.287 -0.286 0.000 0.976 75 K CB 0.297 32.594 32.500 -0.338 0.000 0.898 75 K HN 0.080 nan 8.250 nan 0.000 0.492 76 W N 0.080 121.380 121.300 -0.001 0.000 3.103 76 W HA 0.308 4.968 4.660 -0.000 0.000 0.325 76 W C 1.679 178.219 176.519 0.035 0.000 1.170 76 W CA 0.025 57.373 57.345 0.005 0.000 1.712 76 W CB 0.452 29.899 29.460 -0.021 0.000 1.068 76 W HN 0.078 nan 8.180 nan 0.000 0.592 77 A N 0.760 123.686 122.820 0.177 0.000 1.883 77 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 77 A C 1.921 179.612 177.584 0.177 0.000 1.186 77 A CA 2.146 54.286 52.037 0.173 0.000 0.624 77 A CB -0.756 18.318 19.000 0.123 0.000 0.822 77 A HN 0.247 nan 8.150 nan 0.000 0.444 78 M N 0.810 120.466 119.600 0.094 0.000 2.084 78 M HA -0.078 4.402 4.480 -0.000 0.000 0.259 78 M C -0.858 175.466 176.300 0.040 0.000 1.072 78 M CA 2.527 57.855 55.300 0.047 0.000 1.107 78 M CB -1.233 31.366 32.600 -0.002 0.000 1.299 78 M HN 0.221 nan 8.290 nan 0.000 0.413 79 P HA -0.183 nan 4.420 nan 0.000 0.215 79 P C 1.787 179.164 177.300 0.128 0.000 1.153 79 P CA 1.585 64.739 63.100 0.091 0.000 0.853 79 P CB -0.641 31.166 31.700 0.179 0.000 0.788 80 F N 1.360 121.349 119.950 0.065 0.000 2.095 80 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 80 F C 2.303 178.017 175.800 -0.144 0.000 1.104 80 F CA 1.749 59.729 58.000 -0.032 0.000 1.232 80 F CB -0.802 38.160 39.000 -0.064 0.000 0.987 80 F HN -0.197 nan 8.300 nan 0.000 0.475 81 Q N -0.169 119.520 119.800 -0.186 0.000 2.119 81 Q HA -0.165 4.175 4.340 -0.000 0.000 0.201 81 Q C 2.560 178.376 176.000 -0.307 0.000 0.972 81 Q CA 1.418 57.040 55.803 -0.302 0.000 0.847 81 Q CB -0.997 27.729 28.738 -0.019 0.000 0.903 81 Q HN 0.479 nan 8.270 nan 0.000 0.433 82 S N 0.077 115.643 115.700 -0.224 0.000 2.365 82 S HA -0.215 4.255 4.470 -0.000 0.000 0.225 82 S C 1.866 176.311 174.600 -0.259 0.000 1.039 82 S CA 1.273 59.307 58.200 -0.276 0.000 1.033 82 S CB -0.303 62.762 63.200 -0.226 0.000 0.887 82 S HN 0.441 nan 8.310 nan 0.000 0.447 83 Y N 2.046 122.126 120.300 -0.366 0.000 2.145 83 Y HA -0.076 4.474 4.550 -0.000 0.000 0.286 83 Y C 2.300 177.955 175.900 -0.408 0.000 1.145 83 Y CA 1.292 59.191 58.100 -0.336 0.000 1.148 83 Y CB -0.872 37.424 38.460 -0.274 0.000 0.981 83 Y HN 0.112 nan 8.280 nan 0.000 0.507 84 V N -0.391 119.056 119.914 -0.780 0.000 2.231 84 V HA -0.416 3.704 4.120 -0.000 0.000 0.248 84 V C 2.308 178.144 176.094 -0.429 0.000 1.054 84 V CA 2.623 64.404 62.300 -0.865 0.000 1.015 84 V CB -1.365 29.742 31.823 -1.193 0.000 0.638 84 V HN 0.457 nan 8.190 nan 0.000 0.444 85 T N 0.484 114.831 114.554 -0.345 0.000 2.653 85 T HA -0.287 4.063 4.350 -0.000 0.000 0.268 85 T C 1.859 176.429 174.700 -0.217 0.000 1.035 85 T CA 2.236 64.213 62.100 -0.204 0.000 1.154 85 T CB -0.474 68.266 68.868 -0.212 0.000 0.862 85 T HN 0.329 nan 8.240 nan 0.000 0.441 86 L N 1.570 122.615 121.223 -0.296 0.000 2.017 86 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 86 L C 2.737 179.460 176.870 -0.245 0.000 1.073 86 L CA 2.484 57.167 54.840 -0.261 0.000 0.745 86 L CB -1.339 40.570 42.059 -0.250 0.000 0.894 86 L HN 0.476 nan 8.230 nan 0.000 0.432 87 T N -3.848 110.493 114.554 -0.356 0.000 2.833 87 T HA -0.175 4.175 4.350 -0.000 0.000 0.269 87 T C 1.849 176.472 174.700 -0.127 0.000 1.054 87 T CA 1.344 63.299 62.100 -0.242 0.000 1.135 87 T CB -0.383 68.375 68.868 -0.184 0.000 0.869 87 T HN 0.194 nan 8.240 nan 0.000 0.466 88 M N 0.958 120.496 119.600 -0.104 0.000 2.132 88 M HA 0.264 4.744 4.480 -0.000 0.000 0.263 88 M C 2.352 178.623 176.300 -0.049 0.000 1.065 88 M CA 0.861 56.101 55.300 -0.101 0.000 1.122 88 M CB -1.411 31.155 32.600 -0.057 0.000 1.365 88 M HN 0.282 nan 8.290 nan 0.000 0.411 89 L N -0.464 120.766 121.223 0.011 0.000 2.131 89 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 89 L C 2.505 179.404 176.870 0.049 0.000 1.092 89 L CA 1.136 56.016 54.840 0.068 0.000 0.759 89 L CB -0.393 41.675 42.059 0.016 0.000 0.903 89 L HN 0.409 nan 8.230 nan 0.000 0.435 90 Q N -1.002 118.788 119.800 -0.015 0.000 2.084 90 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 90 Q C 2.395 178.385 176.000 -0.016 0.000 0.978 90 Q CA 1.851 57.650 55.803 -0.007 0.000 0.844 90 Q CB 0.029 28.740 28.738 -0.044 0.000 0.898 90 Q HN 0.410 nan 8.270 nan 0.000 0.426 91 S N -0.315 115.339 115.700 -0.077 0.000 2.338 91 S HA -0.138 4.332 4.470 -0.000 0.000 0.218 91 S C 1.613 176.155 174.600 -0.097 0.000 1.032 91 S CA 0.767 58.897 58.200 -0.117 0.000 0.999 91 S CB -0.369 62.709 63.200 -0.204 0.000 0.905 91 S HN 0.435 nan 8.310 nan 0.000 0.439 92 H N 1.257 120.294 119.070 -0.055 0.000 2.496 92 H HA -0.088 4.468 4.556 -0.000 0.000 0.296 92 H C 2.206 177.493 175.328 -0.068 0.000 1.107 92 H CA 1.794 57.798 56.048 -0.073 0.000 1.263 92 H CB -0.373 29.321 29.762 -0.113 0.000 1.369 92 H HN 0.613 nan 8.280 nan 0.000 0.541 93 T N -3.576 111.023 114.554 0.075 0.000 2.975 93 T HA 0.453 4.803 4.350 -0.000 0.000 0.261 93 T C 1.000 175.709 174.700 0.015 0.000 0.984 93 T CA 0.208 62.329 62.100 0.034 0.000 0.911 93 T CB 0.131 69.069 68.868 0.117 0.000 1.127 93 T HN 0.320 nan 8.240 nan 0.000 0.514 94 A N 4.388 127.223 122.820 0.025 0.000 2.567 94 A HA 0.460 4.780 4.320 -0.000 0.000 0.240 94 A C -1.910 175.679 177.584 0.008 0.000 1.053 94 A CA -0.884 51.166 52.037 0.020 0.000 0.755 94 A CB -0.332 18.672 19.000 0.006 0.000 0.978 94 A HN 0.413 nan 8.150 nan 0.000 0.507 95 P HA 0.297 nan 4.420 nan 0.000 0.272 95 P C -0.149 177.158 177.300 0.012 0.000 1.223 95 P CA 0.132 63.235 63.100 0.005 0.000 0.784 95 P CB 1.180 32.886 31.700 0.010 0.000 0.923 96 T N 0.767 115.330 114.554 0.015 0.000 2.889 96 T HA 0.254 4.604 4.350 -0.000 0.000 0.315 96 T C 0.613 175.327 174.700 0.024 0.000 1.291 96 T CA -0.565 61.547 62.100 0.020 0.000 1.028 96 T CB 0.785 69.667 68.868 0.024 0.000 1.235 96 T HN 0.177 nan 8.240 nan 0.000 0.491 97 N N 1.157 119.872 118.700 0.025 0.000 2.405 97 N HA 0.110 4.850 4.740 -0.000 0.000 0.175 97 N C 0.225 175.754 175.510 0.033 0.000 1.051 97 N CA 0.343 53.410 53.050 0.027 0.000 0.899 97 N CB 0.211 38.712 38.487 0.023 0.000 1.000 97 N HN 0.446 nan 8.380 nan 0.000 0.451 98 K N 1.262 121.685 120.400 0.038 0.000 2.336 98 K HA 0.056 4.376 4.320 -0.000 0.000 0.262 98 K C 1.113 177.745 176.600 0.054 0.000 0.992 98 K CA 0.044 56.359 56.287 0.046 0.000 0.927 98 K CB 0.755 33.286 32.500 0.052 0.000 0.956 98 K HN -0.086 nan 8.250 nan 0.000 0.495 99 K N 0.489 120.922 120.400 0.055 0.000 2.400 99 K HA 0.087 4.407 4.320 -0.000 0.000 0.194 99 K C 0.321 176.974 176.600 0.089 0.000 1.033 99 K CA 0.046 56.369 56.287 0.059 0.000 1.021 99 K CB -0.056 32.465 32.500 0.035 0.000 0.808 99 K HN 0.345 nan 8.250 nan 0.000 0.505 100 L N 0.231 121.512 121.223 0.096 0.000 2.455 100 L HA 0.362 4.702 4.340 -0.000 0.000 0.264 100 L C -1.415 175.520 176.870 0.108 0.000 0.968 100 L CA -0.478 54.445 54.840 0.138 0.000 0.827 100 L CB 2.049 44.178 42.059 0.117 0.000 1.317 100 L HN -0.231 nan 8.230 nan 0.000 0.407 101 K N 5.021 125.488 120.400 0.112 0.000 2.324 101 K HA 0.709 5.029 4.320 -0.000 0.000 0.253 101 K C -1.670 174.948 176.600 0.030 0.000 0.932 101 K CA -0.576 55.745 56.287 0.057 0.000 0.799 101 K CB 1.434 33.961 32.500 0.045 0.000 1.154 101 K HN 0.677 nan 8.250 nan 0.000 0.425 102 I N 4.875 125.438 120.570 -0.013 0.000 2.478 102 I HA 0.316 4.486 4.170 -0.000 0.000 0.287 102 I C -0.660 175.424 176.117 -0.056 0.000 1.042 102 I CA -0.618 60.648 61.300 -0.057 0.000 1.067 102 I CB 1.950 39.846 38.000 -0.174 0.000 1.233 102 I HN 0.528 nan 8.210 nan 0.000 0.431 103 M N 4.895 124.473 119.600 -0.037 0.000 2.436 103 M HA 0.354 4.834 4.480 -0.000 0.000 0.331 103 M C -0.247 176.052 176.300 -0.001 0.000 1.135 103 M CA -0.525 54.748 55.300 -0.046 0.000 0.987 103 M CB 2.148 34.694 32.600 -0.091 0.000 1.687 103 M HN 0.453 nan 8.290 nan 0.000 0.445 104 E N 4.180 124.379 120.200 -0.001 0.000 2.152 104 E HA 0.280 4.630 4.350 -0.000 0.000 0.285 104 E C -0.572 176.072 176.600 0.074 0.000 1.043 104 E CA -0.082 56.349 56.400 0.052 0.000 0.839 104 E CB 0.599 30.323 29.700 0.040 0.000 1.069 104 E HN 0.544 nan 8.360 nan 0.000 0.399 105 R N 1.024 121.614 120.500 0.150 0.000 3.824 105 R HA -0.196 4.144 4.340 -0.000 0.000 0.502 105 R C -0.839 175.555 176.300 0.156 0.000 0.241 105 R CA 1.058 57.283 56.100 0.209 0.000 1.568 105 R CB -1.476 28.948 30.300 0.207 0.000 1.045 105 R HN 0.835 nan 8.270 nan 0.000 0.545 106 S N -1.718 114.090 115.700 0.179 0.000 2.636 106 S HA 0.369 4.839 4.470 -0.000 0.000 0.266 106 S C 0.488 175.119 174.600 0.051 0.000 1.147 106 S CA -0.416 57.904 58.200 0.200 0.000 0.815 106 S CB 1.135 64.597 63.200 0.436 0.000 1.119 106 S HN 0.716 nan 8.310 nan 0.000 0.470 107 I N 0.445 120.993 120.570 -0.037 0.000 2.335 107 I HA -0.091 4.079 4.170 -0.000 0.000 0.251 107 I C 1.715 177.459 176.117 -0.622 0.000 1.129 107 I CA 1.556 62.636 61.300 -0.366 0.000 1.402 107 I CB -0.256 37.452 38.000 -0.487 0.000 1.069 107 I HN 0.699 nan 8.210 nan 0.000 0.424 108 F N 0.781 120.525 119.950 -0.342 0.000 2.134 108 F HA -0.248 4.279 4.527 0.000 0.000 0.299 108 F C 2.863 178.088 175.800 -0.958 0.000 1.097 108 F CA 1.407 58.962 58.000 -0.742 0.000 1.264 108 F CB -0.968 37.820 39.000 -0.354 0.000 1.001 108 F HN 0.148 nan 8.300 nan 0.000 0.479 109 S N 0.537 116.026 115.700 -0.353 0.000 2.383 109 S HA -0.114 4.356 4.470 -0.000 0.000 0.227 109 S C 2.201 176.771 174.600 -0.050 0.000 1.026 109 S CA 0.637 58.688 58.200 -0.247 0.000 0.981 109 S CB -0.979 62.393 63.200 0.286 0.000 0.818 109 S HN 0.314 nan 8.310 nan 0.000 0.472 110 A N 2.585 125.356 122.820 -0.082 0.000 1.883 110 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 110 A C 2.317 179.810 177.584 -0.152 0.000 1.186 110 A CA 1.661 53.682 52.037 -0.026 0.000 0.624 110 A CB -0.690 18.253 19.000 -0.097 0.000 0.822 110 A HN 0.554 nan 8.150 nan 0.000 0.444 111 R N -1.788 118.362 120.500 -0.584 0.000 2.062 111 R HA -0.082 4.258 4.340 -0.000 0.000 0.229 111 R C 1.917 177.957 176.300 -0.433 0.000 1.128 111 R CA 1.671 57.278 56.100 -0.822 0.000 0.960 111 R CB -0.365 28.957 30.300 -1.630 0.000 0.855 111 R HN 0.659 nan 8.270 nan 0.000 0.432 112 Y N -1.079 118.960 120.300 -0.435 0.000 2.420 112 Y HA -0.064 4.486 4.550 0.000 0.000 0.292 112 Y C 2.278 177.991 175.900 -0.312 0.000 1.119 112 Y CA 0.065 57.915 58.100 -0.416 0.000 1.229 112 Y CB 0.312 38.336 38.460 -0.727 0.000 1.026 112 Y HN 0.177 nan 8.280 nan 0.000 0.554 113 C N -1.620 117.564 119.300 -0.194 0.000 2.508 113 C HA 0.105 4.565 4.460 -0.000 0.000 0.303 113 C C 2.247 177.087 174.990 -0.250 0.000 1.496 113 C CA -0.185 58.662 59.018 -0.285 0.000 2.041 113 C CB -1.089 26.326 27.740 -0.542 0.000 2.011 113 C HN 0.354 nan 8.230 nan 0.000 0.655 114 F N 1.420 121.379 119.950 0.015 0.000 2.128 114 F HA -0.048 4.479 4.527 0.000 0.000 0.295 114 F C 2.442 178.304 175.800 0.103 0.000 1.100 114 F CA 1.243 59.294 58.000 0.084 0.000 1.260 114 F CB -1.022 38.047 39.000 0.116 0.000 1.009 114 F HN -0.056 nan 8.300 nan 0.000 0.476 115 V N -0.042 120.026 119.914 0.257 0.000 2.358 115 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 115 V C 2.353 178.578 176.094 0.217 0.000 1.047 115 V CA 2.064 64.516 62.300 0.254 0.000 1.035 115 V CB -0.450 31.547 31.823 0.290 0.000 0.658 115 V HN 0.235 nan 8.190 nan 0.000 0.452 116 E N 0.679 120.970 120.200 0.152 0.000 2.153 116 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 116 E C 2.041 178.652 176.600 0.018 0.000 0.988 116 E CA 1.640 58.085 56.400 0.076 0.000 0.811 116 E CB -0.451 29.283 29.700 0.057 0.000 0.746 116 E HN 0.643 nan 8.360 nan 0.000 0.466 117 N N -0.634 118.085 118.700 0.031 0.000 2.171 117 N HA -0.127 4.613 4.740 -0.000 0.000 0.184 117 N C 1.828 177.396 175.510 0.097 0.000 1.021 117 N CA 1.264 54.331 53.050 0.030 0.000 0.854 117 N CB -0.084 38.383 38.487 -0.032 0.000 0.994 117 N HN 0.259 nan 8.380 nan 0.000 0.426 118 M N 0.577 120.268 119.600 0.150 0.000 2.213 118 M HA -0.143 4.337 4.480 -0.000 0.000 0.263 118 M C 2.351 178.703 176.300 0.088 0.000 1.062 118 M CA 1.151 56.545 55.300 0.157 0.000 1.105 118 M CB -0.134 32.581 32.600 0.190 0.000 1.385 118 M HN 0.138 nan 8.290 nan 0.000 0.417 119 R N 0.303 120.822 120.500 0.031 0.000 2.073 119 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 119 R C 2.185 178.444 176.300 -0.068 0.000 1.134 119 R CA 1.610 57.657 56.100 -0.087 0.000 0.952 119 R CB -0.062 30.013 30.300 -0.375 0.000 0.850 119 R HN 0.309 nan 8.270 nan 0.000 0.433 120 R N 0.508 120.979 120.500 -0.048 0.000 2.081 120 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 120 R C 1.662 177.972 176.300 0.016 0.000 1.131 120 R CA 1.767 57.852 56.100 -0.025 0.000 0.960 120 R CB -0.380 29.911 30.300 -0.014 0.000 0.856 120 R HN 0.583 nan 8.270 nan 0.000 0.436 121 N N -0.233 118.500 118.700 0.054 0.000 2.370 121 N HA 0.001 4.741 4.740 -0.000 0.000 0.198 121 N C 0.572 176.117 175.510 0.059 0.000 1.156 121 N CA 0.581 53.674 53.050 0.072 0.000 0.839 121 N CB 0.769 39.331 38.487 0.125 0.000 0.989 121 N HN 0.246 nan 8.380 nan 0.000 0.468 122 G N 0.693 109.516 108.800 0.039 0.000 2.155 122 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.257 122 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.257 122 G C 0.901 175.827 174.900 0.043 0.000 0.983 122 G CA 0.647 45.766 45.100 0.031 0.000 0.676 122 G HN 0.495 nan 8.290 nan 0.000 0.528 123 S N -0.821 114.917 115.700 0.063 0.000 2.387 123 S HA 0.213 4.683 4.470 -0.000 0.000 0.226 123 S C 1.123 175.762 174.600 0.066 0.000 1.026 123 S CA 0.446 58.686 58.200 0.066 0.000 0.972 123 S CB 0.277 63.528 63.200 0.086 0.000 0.814 123 S HN 0.462 nan 8.310 nan 0.000 0.477 124 L N 2.982 124.252 121.223 0.078 0.000 2.265 124 L HA 0.269 4.609 4.340 -0.000 0.000 0.288 124 L C 0.162 177.075 176.870 0.072 0.000 1.058 124 L CA -0.516 54.378 54.840 0.091 0.000 0.809 124 L CB 0.861 43.006 42.059 0.144 0.000 1.179 124 L HN 0.186 nan 8.230 nan 0.000 0.429 125 E N 2.349 122.587 120.200 0.064 0.000 2.408 125 E HA -0.069 4.281 4.350 -0.000 0.000 0.259 125 E C 0.329 176.984 176.600 0.091 0.000 1.110 125 E CA -0.243 56.189 56.400 0.054 0.000 0.929 125 E CB 0.964 30.686 29.700 0.037 0.000 0.971 125 E HN 0.453 nan 8.360 nan 0.000 0.438 126 Q N 2.088 121.935 119.800 0.077 0.000 2.077 126 Q HA -0.155 4.185 4.340 -0.000 0.000 0.206 126 Q C 1.929 178.021 176.000 0.152 0.000 0.989 126 Q CA 2.349 58.224 55.803 0.121 0.000 0.853 126 Q CB -0.856 27.928 28.738 0.077 0.000 0.907 126 Q HN 0.810 nan 8.270 nan 0.000 0.418 127 G N -0.221 108.632 108.800 0.089 0.000 2.476 127 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.218 127 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.218 127 G C 1.355 176.295 174.900 0.067 0.000 1.164 127 G CA 1.260 46.398 45.100 0.063 0.000 0.768 127 G HN 0.390 nan 8.290 nan 0.000 0.560 128 M N -0.998 118.648 119.600 0.077 0.000 2.086 128 M HA 0.027 4.507 4.480 -0.000 0.000 0.261 128 M C 2.297 178.663 176.300 0.110 0.000 1.067 128 M CA 1.384 56.728 55.300 0.074 0.000 1.116 128 M CB -0.528 32.111 32.600 0.065 0.000 1.348 128 M HN 0.335 nan 8.290 nan 0.000 0.407 129 Y N 1.615 121.940 120.300 0.043 0.000 2.081 129 Y HA -0.351 4.199 4.550 -0.000 0.000 0.280 129 Y C 2.105 178.045 175.900 0.066 0.000 1.163 129 Y CA 1.960 60.098 58.100 0.063 0.000 1.135 129 Y CB -0.618 37.880 38.460 0.064 0.000 0.970 129 Y HN 0.286 nan 8.280 nan 0.000 0.498 130 N N -0.472 118.227 118.700 -0.001 0.000 2.149 130 N HA -0.168 4.572 4.740 -0.000 0.000 0.188 130 N C 1.746 177.188 175.510 -0.114 0.000 1.019 130 N CA 2.020 55.007 53.050 -0.105 0.000 0.857 130 N CB -0.770 37.730 38.487 0.022 0.000 0.997 130 N HN 0.454 nan 8.380 nan 0.000 0.426 131 T N 2.183 116.709 114.554 -0.046 0.000 2.708 131 T HA -0.012 4.338 4.350 -0.000 0.000 0.266 131 T C 2.220 176.937 174.700 0.028 0.000 1.037 131 T CA 0.667 62.764 62.100 -0.005 0.000 1.146 131 T CB -0.297 68.595 68.868 0.041 0.000 0.865 131 T HN 0.138 nan 8.240 nan 0.000 0.435 132 L N 0.800 121.993 121.223 -0.051 0.000 2.012 132 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 132 L C 2.956 179.685 176.870 -0.236 0.000 1.073 132 L CA 1.258 55.998 54.840 -0.167 0.000 0.748 132 L CB -0.552 41.420 42.059 -0.144 0.000 0.891 132 L HN 0.148 nan 8.230 nan 0.000 0.431 133 E N -0.066 120.001 120.200 -0.221 0.000 2.110 133 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 133 E C 2.171 178.755 176.600 -0.028 0.000 0.988 133 E CA 0.912 57.244 56.400 -0.113 0.000 0.804 133 E CB -0.021 29.467 29.700 -0.354 0.000 0.745 133 E HN 0.446 nan 8.360 nan 0.000 0.458 134 E N -0.451 119.700 120.200 -0.082 0.000 2.072 134 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 134 E C 1.997 178.540 176.600 -0.094 0.000 0.985 134 E CA 0.502 56.843 56.400 -0.099 0.000 0.801 134 E CB -0.446 29.150 29.700 -0.173 0.000 0.750 134 E HN 0.380 nan 8.360 nan 0.000 0.452 135 W N 0.668 121.883 121.300 -0.142 0.000 2.333 135 W HA -0.227 4.433 4.660 -0.000 0.000 0.316 135 W C 2.288 178.759 176.519 -0.080 0.000 1.215 135 W CA 1.350 58.612 57.345 -0.139 0.000 1.278 135 W CB -0.844 28.434 29.460 -0.304 0.000 1.154 135 W HN 0.173 nan 8.180 nan 0.000 0.486 136 Y N 0.328 120.740 120.300 0.188 0.000 2.081 136 Y HA -0.347 4.203 4.550 0.000 0.000 0.280 136 Y C 2.389 178.327 175.900 0.065 0.000 1.163 136 Y CA 1.748 59.887 58.100 0.065 0.000 1.135 136 Y CB -0.702 37.737 38.460 -0.035 0.000 0.970 136 Y HN -0.114 nan 8.280 nan 0.000 0.498 137 K N -0.702 119.821 120.400 0.205 0.000 2.074 137 K HA -0.236 4.084 4.320 -0.000 0.000 0.209 137 K C 1.871 178.549 176.600 0.128 0.000 1.048 137 K CA 1.906 58.272 56.287 0.132 0.000 0.926 137 K CB -0.463 32.090 32.500 0.089 0.000 0.713 137 K HN 0.247 nan 8.250 nan 0.000 0.444 138 F N 1.282 121.226 119.950 -0.011 0.000 2.259 138 F HA -0.015 4.512 4.527 -0.000 0.000 0.298 138 F C 1.726 177.558 175.800 0.052 0.000 1.088 138 F CA 0.765 58.744 58.000 -0.035 0.000 1.358 138 F CB 0.040 38.929 39.000 -0.185 0.000 1.040 138 F HN -0.127 nan 8.300 nan 0.000 0.505 139 I N 0.310 120.956 120.570 0.127 0.000 2.226 139 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 139 I C 2.402 178.488 176.117 -0.052 0.000 1.100 139 I CA 1.607 62.936 61.300 0.049 0.000 1.374 139 I CB -0.545 37.547 38.000 0.153 0.000 1.057 139 I HN 0.139 nan 8.210 nan 0.000 0.413 140 E N 0.912 121.111 120.200 -0.002 0.000 2.097 140 E HA -0.284 4.066 4.350 -0.000 0.000 0.196 140 E C 1.840 178.409 176.600 -0.051 0.000 1.000 140 E CA 1.578 57.979 56.400 0.002 0.000 0.804 140 E CB 0.056 29.784 29.700 0.046 0.000 0.740 140 E HN 0.496 nan 8.360 nan 0.000 0.454 141 E N -1.161 118.954 120.200 -0.141 0.000 2.481 141 E HA -0.041 4.309 4.350 -0.000 0.000 0.195 141 E C 1.346 177.805 176.600 -0.235 0.000 1.047 141 E CA 0.847 57.141 56.400 -0.175 0.000 0.867 141 E CB 0.428 30.013 29.700 -0.192 0.000 0.858 141 E HN 0.244 nan 8.360 nan 0.000 0.513 142 S N -0.922 114.601 115.700 -0.295 0.000 2.648 142 S HA 0.233 4.703 4.470 -0.000 0.000 0.270 142 S C 0.414 174.981 174.600 -0.056 0.000 1.080 142 S CA -0.478 57.566 58.200 -0.260 0.000 1.159 142 S CB 0.529 63.372 63.200 -0.595 0.000 1.091 142 S HN -0.035 nan 8.310 nan 0.000 0.605 143 I N 3.010 123.569 120.570 -0.020 0.000 2.436 143 I HA 0.392 4.562 4.170 -0.000 0.000 0.289 143 I C -0.608 175.556 176.117 0.078 0.000 1.010 143 I CA -0.831 60.530 61.300 0.101 0.000 1.098 143 I CB 1.595 39.663 38.000 0.113 0.000 1.266 143 I HN 0.226 nan 8.210 nan 0.000 0.434 144 H N 6.583 125.659 119.070 0.011 0.000 2.819 144 H HA 0.368 4.924 4.556 -0.000 0.000 0.303 144 H C -1.213 174.097 175.328 -0.029 0.000 1.058 144 H CA -0.176 55.861 56.048 -0.019 0.000 1.471 144 H CB 0.875 30.616 29.762 -0.035 0.000 1.480 144 H HN 0.266 nan 8.280 nan 0.000 0.517 145 V N 6.722 126.337 119.914 -0.499 0.000 2.275 145 V HA 0.092 4.212 4.120 -0.000 0.000 0.272 145 V C 0.102 175.899 176.094 -0.494 0.000 1.028 145 V CA -0.830 61.162 62.300 -0.514 0.000 0.810 145 V CB 0.455 31.996 31.823 -0.470 0.000 1.043 145 V HN 0.797 nan 8.190 nan 0.000 0.453 146 Q N 3.553 122.996 119.800 -0.594 0.000 2.274 146 Q HA 0.493 4.833 4.340 -0.000 0.000 0.280 146 Q C -0.140 175.829 176.000 -0.052 0.000 1.047 146 Q CA 0.544 56.204 55.803 -0.239 0.000 0.907 146 Q CB 0.936 29.626 28.738 -0.080 0.000 1.171 146 Q HN 0.911 nan 8.270 nan 0.000 0.381 147 A N 4.786 127.584 122.820 -0.036 0.000 2.547 147 A HA 0.331 4.651 4.320 -0.000 0.000 0.279 147 A C -0.798 176.701 177.584 -0.142 0.000 1.088 147 A CA -0.675 51.342 52.037 -0.033 0.000 0.796 147 A CB 0.962 19.997 19.000 0.058 0.000 1.308 147 A HN 0.874 nan 8.150 nan 0.000 0.415 148 D N 0.782 121.001 120.400 -0.301 0.000 2.423 148 D HA 0.234 4.874 4.640 -0.000 0.000 0.212 148 D C -0.144 175.944 176.300 -0.354 0.000 1.060 148 D CA 0.724 54.439 54.000 -0.475 0.000 0.872 148 D CB 0.981 41.059 40.800 -1.204 0.000 1.012 148 D HN 0.457 nan 8.370 nan 0.000 0.503 149 L N 0.578 121.645 121.223 -0.259 0.000 2.591 149 L HA 0.387 4.727 4.340 -0.000 0.000 0.257 149 L C -2.069 174.771 176.870 -0.049 0.000 0.935 149 L CA -0.535 54.252 54.840 -0.089 0.000 0.873 149 L CB 2.344 44.423 42.059 0.032 0.000 1.397 149 L HN -0.249 nan 8.230 nan 0.000 0.414 150 I N 4.999 125.544 120.570 -0.042 0.000 2.404 150 I HA 0.468 4.638 4.170 -0.000 0.000 0.293 150 I C -0.595 175.514 176.117 -0.013 0.000 0.992 150 I CA -0.524 60.754 61.300 -0.036 0.000 1.149 150 I CB 1.806 39.731 38.000 -0.125 0.000 1.315 150 I HN 0.449 nan 8.210 nan 0.000 0.446 151 I N 6.360 126.942 120.570 0.021 0.000 2.330 151 I HA 0.157 4.327 4.170 -0.000 0.000 0.286 151 I C -0.879 175.273 176.117 0.058 0.000 1.025 151 I CA -0.704 60.611 61.300 0.025 0.000 1.197 151 I CB 0.736 38.749 38.000 0.021 0.000 1.358 151 I HN 0.457 nan 8.210 nan 0.000 0.467 152 Y N 7.913 128.145 120.300 -0.114 0.000 2.425 152 Y HA 0.341 4.891 4.550 0.000 0.000 0.347 152 Y C -0.365 175.474 175.900 -0.102 0.000 0.976 152 Y CA -1.294 56.741 58.100 -0.109 0.000 1.190 152 Y CB 0.631 39.002 38.460 -0.149 0.000 1.136 152 Y HN 0.365 nan 8.280 nan 0.000 0.517 153 L N 8.387 129.663 121.223 0.089 0.000 2.356 153 L HA 0.330 4.670 4.340 -0.000 0.000 0.282 153 L C 0.665 177.369 176.870 -0.277 0.000 1.132 153 L CA -0.122 54.636 54.840 -0.135 0.000 0.923 153 L CB -0.035 41.976 42.059 -0.081 0.000 1.278 153 L HN 0.515 nan 8.230 nan 0.000 0.436 154 R N 2.539 122.642 120.500 -0.662 0.000 2.438 154 R HA 0.404 4.744 4.340 -0.000 0.000 0.287 154 R C -0.139 176.011 176.300 -0.251 0.000 1.077 154 R CA 0.125 55.786 56.100 -0.732 0.000 1.034 154 R CB 0.958 30.722 30.300 -0.893 0.000 0.993 154 R HN 0.697 nan 8.270 nan 0.000 0.459 155 T N -0.548 113.950 114.554 -0.092 0.000 2.762 155 T HA 0.324 4.674 4.350 -0.000 0.000 0.301 155 T C -0.597 174.073 174.700 -0.049 0.000 1.299 155 T CA -0.979 61.095 62.100 -0.043 0.000 1.005 155 T CB 1.306 70.162 68.868 -0.019 0.000 1.377 155 T HN 0.520 nan 8.240 nan 0.000 0.504 156 S N 0.180 115.814 115.700 -0.111 0.000 2.585 156 S HA 0.525 4.995 4.470 -0.000 0.000 0.277 156 S C -1.994 172.486 174.600 -0.201 0.000 1.241 156 S CA -1.319 56.731 58.200 -0.249 0.000 1.041 156 S CB 0.995 64.102 63.200 -0.155 0.000 0.987 156 S HN 0.510 nan 8.310 nan 0.000 0.512 157 P HA -0.132 nan 4.420 nan 0.000 0.216 157 P C 0.953 178.250 177.300 -0.006 0.000 1.150 157 P CA 1.333 64.371 63.100 -0.104 0.000 0.843 157 P CB 0.028 31.663 31.700 -0.108 0.000 0.787 158 E N -0.752 119.424 120.200 -0.040 0.000 2.051 158 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 158 E C 2.041 178.684 176.600 0.070 0.000 0.991 158 E CA 1.008 57.413 56.400 0.009 0.000 0.799 158 E CB -1.318 28.364 29.700 -0.029 0.000 0.748 158 E HN 0.031 nan 8.360 nan 0.000 0.449 159 V N 1.112 121.042 119.914 0.027 0.000 2.343 159 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 159 V C 2.217 178.347 176.094 0.061 0.000 1.051 159 V CA 1.769 64.091 62.300 0.037 0.000 1.036 159 V CB -0.963 30.865 31.823 0.009 0.000 0.654 159 V HN 0.348 nan 8.190 nan 0.000 0.451 160 A N -0.527 122.331 122.820 0.064 0.000 1.865 160 A HA -0.298 4.022 4.320 -0.000 0.000 0.217 160 A C 2.174 179.827 177.584 0.116 0.000 1.191 160 A CA 2.210 54.297 52.037 0.083 0.000 0.623 160 A CB -0.967 18.084 19.000 0.085 0.000 0.826 160 A HN 0.612 nan 8.150 nan 0.000 0.444 161 Y N 0.619 120.934 120.300 0.024 0.000 2.096 161 Y HA -0.311 4.239 4.550 -0.000 0.000 0.278 161 Y C 2.485 178.399 175.900 0.023 0.000 1.192 161 Y CA 2.513 60.631 58.100 0.031 0.000 1.143 161 Y CB -0.150 38.325 38.460 0.024 0.000 0.963 161 Y HN 0.350 nan 8.280 nan 0.000 0.505 162 E N 0.411 120.693 120.200 0.136 0.000 2.049 162 E HA -0.257 4.093 4.350 -0.000 0.000 0.198 162 E C 2.424 179.010 176.600 -0.024 0.000 1.007 162 E CA 1.604 58.031 56.400 0.046 0.000 0.809 162 E CB -0.397 29.351 29.700 0.081 0.000 0.749 162 E HN 0.511 nan 8.360 nan 0.000 0.450 163 R N -0.090 120.412 120.500 0.002 0.000 2.091 163 R HA -0.127 4.213 4.340 -0.000 0.000 0.238 163 R C 2.586 178.868 176.300 -0.030 0.000 1.136 163 R CA 1.442 57.541 56.100 -0.001 0.000 0.959 163 R CB -0.369 29.945 30.300 0.023 0.000 0.856 163 R HN 0.191 nan 8.270 nan 0.000 0.437 164 I N -0.205 120.332 120.570 -0.055 0.000 2.226 164 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 164 I C 2.645 178.677 176.117 -0.142 0.000 1.100 164 I CA 1.183 62.433 61.300 -0.083 0.000 1.374 164 I CB -0.260 37.693 38.000 -0.078 0.000 1.057 164 I HN 0.125 nan 8.210 nan 0.000 0.413 165 R N 0.953 121.318 120.500 -0.225 0.000 2.070 165 R HA -0.175 4.165 4.340 -0.000 0.000 0.232 165 R C 2.296 178.533 176.300 -0.105 0.000 1.138 165 R CA 1.470 57.442 56.100 -0.213 0.000 0.936 165 R CB -0.199 29.928 30.300 -0.287 0.000 0.839 165 R HN 0.301 nan 8.270 nan 0.000 0.429 166 Q N 0.725 120.483 119.800 -0.070 0.000 2.443 166 Q HA -0.109 4.231 4.340 -0.000 0.000 0.213 166 Q C 0.236 176.217 176.000 -0.031 0.000 0.982 166 Q CA 0.669 56.450 55.803 -0.037 0.000 0.894 166 Q CB -0.162 28.565 28.738 -0.017 0.000 0.947 166 Q HN 0.265 nan 8.270 nan 0.000 0.480 167 R N 0.820 121.297 120.500 -0.039 0.000 2.489 167 R HA 0.212 4.552 4.340 -0.000 0.000 0.287 167 R C -0.112 176.174 176.300 -0.023 0.000 1.053 167 R CA 0.077 56.163 56.100 -0.025 0.000 1.036 167 R CB 0.592 30.879 30.300 -0.022 0.000 0.966 167 R HN 0.026 nan 8.270 nan 0.000 0.432 168 A N 5.146 127.958 122.820 -0.014 0.000 3.135 168 A HA 0.089 4.409 4.320 -0.000 0.000 0.253 168 A C 0.572 178.150 177.584 -0.010 0.000 1.638 168 A CA 0.033 52.063 52.037 -0.013 0.000 1.295 168 A CB -0.277 18.718 19.000 -0.008 0.000 1.106 168 A HN 0.622 nan 8.150 nan 0.000 0.648 169 R N -1.065 119.427 120.500 -0.014 0.000 3.147 169 R HA 0.658 4.998 4.340 -0.000 0.000 0.139 169 R C 0.340 176.632 176.300 -0.014 0.000 0.919 169 R CA 0.517 56.612 56.100 -0.008 0.000 0.577 169 R CB 0.679 30.980 30.300 0.002 0.000 0.955 169 R HN 0.383 nan 8.270 nan 0.000 0.377 170 S N -1.067 114.627 115.700 -0.011 0.000 5.292 170 S HA 0.102 4.572 4.470 -0.000 0.000 0.140 170 S C 0.873 175.457 174.600 -0.027 0.000 1.134 170 S CA 0.308 58.497 58.200 -0.018 0.000 1.221 170 S CB -0.425 62.773 63.200 -0.004 0.000 2.080 170 S HN 0.459 nan 8.310 nan 0.000 0.736 171 E N 1.268 121.473 120.200 0.007 0.000 2.095 171 E HA -0.241 4.109 4.350 -0.000 0.000 0.212 171 E C 1.555 178.072 176.600 -0.138 0.000 1.044 171 E CA 2.547 58.956 56.400 0.014 0.000 0.857 171 E CB -0.127 29.658 29.700 0.141 0.000 0.764 171 E HN 0.551 nan 8.360 nan 0.000 0.462 172 E N -0.298 119.826 120.200 -0.126 0.000 2.299 172 E HA 0.024 4.374 4.350 -0.000 0.000 0.193 172 E C 1.823 178.278 176.600 -0.242 0.000 0.998 172 E CA 0.649 56.865 56.400 -0.306 0.000 0.851 172 E CB -0.058 29.634 29.700 -0.012 0.000 0.795 172 E HN 0.020 nan 8.360 nan 0.000 0.492 173 S N 1.171 116.783 115.700 -0.146 0.000 2.457 173 S HA -0.373 4.097 4.470 -0.000 0.000 0.269 173 S C 2.033 176.534 174.600 -0.165 0.000 1.139 173 S CA 1.745 59.862 58.200 -0.138 0.000 1.176 173 S CB -1.329 61.807 63.200 -0.106 0.000 1.088 173 S HN 0.765 nan 8.310 nan 0.000 0.443 174 C N 2.476 121.659 119.300 -0.194 0.000 2.470 174 C HA 0.331 4.791 4.460 -0.000 0.000 0.301 174 C C 0.962 175.832 174.990 -0.199 0.000 1.512 174 C CA -0.764 58.141 59.018 -0.188 0.000 1.678 174 C CB -2.514 25.099 27.740 -0.212 0.000 1.551 174 C HN 0.407 nan 8.230 nan 0.000 0.602 175 V N -2.121 117.689 119.914 -0.174 0.000 2.439 175 V HA 0.679 4.799 4.120 -0.000 0.000 0.282 175 V C -2.226 173.938 176.094 0.116 0.000 1.039 175 V CA -2.170 60.078 62.300 -0.086 0.000 0.913 175 V CB 0.379 32.207 31.823 0.007 0.000 0.983 175 V HN 0.114 nan 8.190 nan 0.000 0.460 176 P HA 0.304 nan 4.420 nan 0.000 0.276 176 P C 0.569 178.042 177.300 0.289 0.000 1.244 176 P CA -0.654 62.578 63.100 0.221 0.000 0.801 176 P CB 1.095 32.868 31.700 0.122 0.000 1.006 177 L N 2.209 123.519 121.223 0.145 0.000 2.083 177 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 177 L C 2.139 179.053 176.870 0.072 0.000 1.083 177 L CA 1.972 56.813 54.840 0.002 0.000 0.752 177 L CB -0.905 40.905 42.059 -0.415 0.000 0.899 177 L HN 0.332 nan 8.230 nan 0.000 0.433 178 K N -1.803 118.645 120.400 0.080 0.000 2.147 178 K HA -0.282 4.038 4.320 -0.000 0.000 0.205 178 K C 2.195 178.890 176.600 0.158 0.000 1.049 178 K CA 1.796 58.137 56.287 0.091 0.000 0.936 178 K CB -0.467 32.082 32.500 0.082 0.000 0.722 178 K HN 0.474 nan 8.250 nan 0.000 0.446 179 Y N 1.153 121.500 120.300 0.078 0.000 2.163 179 Y HA -0.114 4.436 4.550 -0.000 0.000 0.288 179 Y C 1.555 177.525 175.900 0.116 0.000 1.136 179 Y CA 1.487 59.650 58.100 0.104 0.000 1.147 179 Y CB -0.103 38.434 38.460 0.128 0.000 0.987 179 Y HN -0.020 nan 8.280 nan 0.000 0.509 180 L N -0.144 121.181 121.223 0.170 0.000 2.131 180 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 180 L C 2.416 179.319 176.870 0.056 0.000 1.092 180 L CA 1.554 56.446 54.840 0.086 0.000 0.759 180 L CB -0.669 41.497 42.059 0.178 0.000 0.903 180 L HN 0.302 nan 8.230 nan 0.000 0.435 181 Q N 0.090 119.927 119.800 0.062 0.000 2.050 181 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 181 Q C 2.154 178.204 176.000 0.084 0.000 0.980 181 Q CA 1.650 57.495 55.803 0.070 0.000 0.840 181 Q CB 0.032 28.797 28.738 0.045 0.000 0.898 181 Q HN 0.473 nan 8.270 nan 0.000 0.424 182 E N 0.126 120.342 120.200 0.028 0.000 2.077 182 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 182 E C 1.933 178.505 176.600 -0.046 0.000 0.989 182 E CA 0.873 57.271 56.400 -0.004 0.000 0.800 182 E CB -0.017 29.675 29.700 -0.013 0.000 0.746 182 E HN 0.297 nan 8.360 nan 0.000 0.452 183 L N -0.003 121.141 121.223 -0.132 0.000 2.056 183 L HA -0.189 4.151 4.340 -0.000 0.000 0.207 183 L C 2.571 179.470 176.870 0.048 0.000 1.078 183 L CA 1.289 56.042 54.840 -0.144 0.000 0.749 183 L CB -0.389 41.493 42.059 -0.295 0.000 0.901 183 L HN 0.252 nan 8.230 nan 0.000 0.433 184 H N 0.271 119.330 119.070 -0.019 0.000 2.289 184 H HA -0.211 4.345 4.556 -0.000 0.000 0.296 184 H C 2.161 177.550 175.328 0.101 0.000 1.091 184 H CA 1.975 58.046 56.048 0.037 0.000 1.274 184 H CB 0.177 29.957 29.762 0.029 0.000 1.364 184 H HN 0.138 nan 8.280 nan 0.000 0.490 185 E N 0.357 120.576 120.200 0.031 0.000 2.110 185 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 185 E C 2.611 179.207 176.600 -0.007 0.000 0.988 185 E CA 0.968 57.368 56.400 0.000 0.000 0.804 185 E CB -0.329 29.418 29.700 0.079 0.000 0.745 185 E HN 0.537 nan 8.360 nan 0.000 0.458 186 L N -0.158 121.073 121.223 0.012 0.000 2.056 186 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 186 L C 2.388 179.275 176.870 0.029 0.000 1.078 186 L CA 1.146 55.989 54.840 0.005 0.000 0.749 186 L CB -0.389 41.645 42.059 -0.043 0.000 0.901 186 L HN 0.148 nan 8.230 nan 0.000 0.433 187 H N -0.409 118.622 119.070 -0.066 0.000 2.321 187 H HA -0.140 4.416 4.556 -0.000 0.000 0.300 187 H C 2.298 177.473 175.328 -0.255 0.000 1.087 187 H CA 1.394 57.387 56.048 -0.090 0.000 1.319 187 H CB 0.094 29.767 29.762 -0.149 0.000 1.379 187 H HN 0.210 nan 8.280 nan 0.000 0.501 188 E N 0.525 120.644 120.200 -0.136 0.000 2.058 188 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 188 E C 1.756 178.208 176.600 -0.248 0.000 0.997 188 E CA 1.242 57.486 56.400 -0.261 0.000 0.801 188 E CB -0.189 29.326 29.700 -0.309 0.000 0.746 188 E HN 0.562 nan 8.360 nan 0.000 0.450 189 D N -0.078 120.299 120.400 -0.038 0.000 2.116 189 D HA -0.176 4.464 4.640 -0.000 0.000 0.193 189 D C 1.644 177.962 176.300 0.030 0.000 0.998 189 D CA 0.949 54.980 54.000 0.052 0.000 0.836 189 D CB -0.450 40.383 40.800 0.055 0.000 0.951 189 D HN 0.283 nan 8.370 nan 0.000 0.449 190 W N 1.208 122.384 121.300 -0.205 0.000 2.408 190 W HA 0.023 4.683 4.660 0.000 0.000 0.311 190 W C 1.894 178.271 176.519 -0.237 0.000 1.190 190 W CA 0.915 58.112 57.345 -0.247 0.000 1.321 190 W CB -0.633 28.678 29.460 -0.248 0.000 1.143 190 W HN -0.092 nan 8.180 nan 0.000 0.501 191 L N -0.076 120.831 121.223 -0.527 0.000 2.354 191 L HA -0.049 4.291 4.340 -0.000 0.000 0.212 191 L C 1.977 178.625 176.870 -0.369 0.000 1.091 191 L CA 0.223 54.613 54.840 -0.750 0.000 0.828 191 L CB -0.310 41.081 42.059 -1.113 0.000 0.973 191 L HN -0.032 nan 8.230 nan 0.000 0.461 192 I N -1.611 118.781 120.570 -0.297 0.000 3.136 192 I HA 0.001 4.171 4.170 -0.000 0.000 0.262 192 I C 1.460 177.489 176.117 -0.146 0.000 1.132 192 I CA 0.751 61.906 61.300 -0.241 0.000 1.450 192 I CB -0.938 36.845 38.000 -0.361 0.000 1.315 192 I HN 0.159 nan 8.210 nan 0.000 0.460 193 H N 2.161 121.208 119.070 -0.038 0.000 2.770 193 H HA 0.492 5.048 4.556 -0.000 0.000 0.315 193 H C 0.060 175.368 175.328 -0.034 0.000 1.127 193 H CA 0.191 56.222 56.048 -0.027 0.000 1.155 193 H CB -0.042 29.709 29.762 -0.018 0.000 1.397 193 H HN 0.448 nan 8.280 nan 0.000 0.538 201 K N 1.557 121.927 120.400 -0.051 0.000 2.489 201 K HA 0.384 4.704 4.320 -0.000 0.000 0.278 201 K C -0.234 176.331 176.600 -0.057 0.000 1.000 201 K CA 0.149 56.414 56.287 -0.037 0.000 1.012 201 K CB 0.566 33.069 32.500 0.005 0.000 0.903 201 K HN 0.687 nan 8.250 nan 0.000 0.485 202 V N 4.384 124.258 119.914 -0.066 0.000 2.448 202 V HA 0.284 4.404 4.120 -0.000 0.000 0.295 202 V C -0.334 175.741 176.094 -0.032 0.000 1.025 202 V CA -0.961 61.289 62.300 -0.083 0.000 0.859 202 V CB 1.493 33.230 31.823 -0.144 0.000 0.988 202 V HN 0.509 nan 8.190 nan 0.000 0.431 203 L N 5.769 126.986 121.223 -0.008 0.000 2.294 203 L HA 0.569 4.909 4.340 -0.000 0.000 0.283 203 L C -0.328 176.547 176.870 0.008 0.000 1.015 203 L CA -0.015 54.830 54.840 0.009 0.000 0.831 203 L CB 1.762 43.839 42.059 0.031 0.000 1.217 203 L HN 0.504 nan 8.230 nan 0.000 0.420 204 V N 5.878 125.787 119.914 -0.009 0.000 2.465 204 V HA 0.413 4.533 4.120 -0.000 0.000 0.279 204 V C 0.100 176.139 176.094 -0.091 0.000 1.045 204 V CA -0.520 61.746 62.300 -0.056 0.000 0.938 204 V CB 1.263 33.044 31.823 -0.070 0.000 0.986 204 V HN 0.497 nan 8.190 nan 0.000 0.467 205 L N 3.331 124.464 121.223 -0.150 0.000 2.365 205 L HA 0.515 4.854 4.340 -0.000 0.000 0.273 205 L C -0.359 176.414 176.870 -0.162 0.000 1.000 205 L CA -0.691 54.072 54.840 -0.128 0.000 0.819 205 L CB 2.102 44.084 42.059 -0.128 0.000 1.284 205 L HN 0.545 nan 8.230 nan 0.000 0.418 206 D N 2.578 122.915 120.400 -0.105 0.000 2.359 206 D HA 0.237 4.877 4.640 -0.000 0.000 0.250 206 D C 0.404 176.663 176.300 -0.068 0.000 1.264 206 D CA -0.020 53.923 54.000 -0.094 0.000 0.911 206 D CB 1.679 42.445 40.800 -0.058 0.000 1.056 206 D HN 0.610 nan 8.370 nan 0.000 0.499 207 A N 4.255 127.025 122.820 -0.083 0.000 2.460 207 A HA 0.115 4.435 4.320 -0.000 0.000 0.258 207 A C 0.781 178.354 177.584 -0.019 0.000 1.300 207 A CA -0.417 51.595 52.037 -0.041 0.000 0.913 207 A CB 0.079 19.048 19.000 -0.051 0.000 1.031 207 A HN 0.460 nan 8.150 nan 0.000 0.512 208 D N 0.000 120.385 120.400 -0.025 0.000 6.856 208 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 208 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 208 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 208 D HN 0.000 nan 8.370 nan 0.000 0.683