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 1t0i_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVGIIMGSV RAKRVCPEIA AYVKRTIENS EELIDQKLKI QVVDLQQIAL DATA SEQUENCE PLYEDDDELI PAQIKSVDEY ADSKTRSWSR IVNALDIIVF VTPQYNWGYP DATA SEQUENCE AALKNAIDRL YHEWHGKPAL VVSYGGHGGS KCNDQLQEVL HGLKMNVIGG DATA SEQUENCE VAVKIPVGTI PLPEDIVPQL SVHNEEILQL LASCI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 2 K N 1.413 121.792 120.400 -0.035 0.000 2.172 2 K HA 0.684 5.004 4.320 0.000 0.000 0.276 2 K C -1.489 175.082 176.600 -0.048 0.000 1.013 2 K CA -0.534 55.729 56.287 -0.041 0.000 0.913 2 K CB 1.591 34.063 32.500 -0.046 0.000 1.055 2 K HN 0.541 nan 8.250 nan 0.000 0.461 3 V N 3.136 123.021 119.914 -0.048 0.000 2.357 3 V HA 0.362 4.482 4.120 0.000 0.000 0.284 3 V C 0.280 176.337 176.094 -0.061 0.000 1.018 3 V CA -0.882 61.384 62.300 -0.056 0.000 0.841 3 V CB 1.472 33.264 31.823 -0.051 0.000 0.991 3 V HN 0.921 nan 8.190 nan 0.000 0.437 4 G N 5.091 113.843 108.800 -0.080 0.000 2.319 4 G HA2 0.630 4.590 3.960 0.000 0.000 0.308 4 G HA3 0.630 4.590 3.960 0.000 0.000 0.308 4 G C -0.480 174.362 174.900 -0.097 0.000 1.117 4 G CA -0.442 44.611 45.100 -0.078 0.000 0.903 4 G HN 0.686 nan 8.290 nan 0.000 0.436 5 I N 3.873 124.410 120.570 -0.056 0.000 2.282 5 I HA 0.208 4.378 4.170 0.000 0.000 0.290 5 I C -0.035 176.077 176.117 -0.007 0.000 1.090 5 I CA -0.286 60.986 61.300 -0.046 0.000 1.231 5 I CB 0.761 38.748 38.000 -0.020 0.000 1.434 5 I HN 0.256 nan 8.210 nan 0.000 0.487 6 I N 6.512 127.062 120.570 -0.033 0.000 2.337 6 I HA 0.225 4.395 4.170 0.000 0.000 0.291 6 I C 0.404 176.600 176.117 0.132 0.000 1.046 6 I CA -0.120 61.227 61.300 0.077 0.000 1.324 6 I CB 0.623 38.690 38.000 0.111 0.000 1.409 6 I HN 0.442 nan 8.210 nan 0.000 0.494 7 M N 4.478 124.152 119.600 0.123 0.000 2.233 7 M HA 0.176 4.656 4.480 0.000 0.000 0.350 7 M C 1.344 177.721 176.300 0.128 0.000 1.176 7 M CA 0.118 55.495 55.300 0.128 0.000 1.150 7 M CB 1.185 33.846 32.600 0.100 0.000 1.530 7 M HN 0.777 nan 8.290 nan 0.000 0.459 8 G N 0.812 109.685 108.800 0.122 0.000 2.595 8 G HA2 -0.029 3.931 3.960 0.000 0.000 0.213 8 G HA3 -0.029 3.931 3.960 0.000 0.000 0.213 8 G C 0.607 175.529 174.900 0.037 0.000 1.141 8 G CA -0.040 45.095 45.100 0.058 0.000 0.806 8 G HN 0.609 nan 8.290 nan 0.000 0.530 9 S N -0.248 115.505 115.700 0.087 0.000 2.565 9 S HA 0.343 4.813 4.470 0.000 0.000 0.274 9 S C 0.903 175.571 174.600 0.114 0.000 1.309 9 S CA -0.107 58.173 58.200 0.134 0.000 1.043 9 S CB 1.566 64.891 63.200 0.208 0.000 0.939 9 S HN 0.585 nan 8.310 nan 0.000 0.504 10 V N 2.683 122.669 119.914 0.120 0.000 3.252 10 V HA 0.479 4.599 4.120 0.000 0.000 0.320 10 V C 0.461 176.601 176.094 0.077 0.000 1.459 10 V CA -0.522 61.824 62.300 0.076 0.000 1.095 10 V CB -0.488 31.361 31.823 0.045 0.000 0.997 10 V HN 0.676 nan 8.190 nan 0.000 0.469 11 R N 0.696 121.260 120.500 0.106 0.000 2.679 11 R HA 0.478 4.818 4.340 0.000 0.000 0.268 11 R C 1.667 178.003 176.300 0.058 0.000 1.044 11 R CA 0.530 56.676 56.100 0.077 0.000 1.105 11 R CB 1.119 31.475 30.300 0.093 0.000 0.989 11 R HN 0.460 nan 8.270 nan 0.000 0.447 12 A N 3.469 126.312 122.820 0.038 0.000 1.858 12 A HA -0.155 4.165 4.320 0.000 0.000 0.216 12 A C 0.874 178.478 177.584 0.033 0.000 1.190 12 A CA 1.277 53.333 52.037 0.030 0.000 0.617 12 A CB -0.065 18.948 19.000 0.020 0.000 0.827 12 A HN 0.600 nan 8.150 nan 0.000 0.443 13 K N 0.372 120.792 120.400 0.034 0.000 2.240 13 K HA 0.369 4.689 4.320 0.000 0.000 0.271 13 K C -0.346 176.285 176.600 0.053 0.000 1.018 13 K CA -0.655 55.653 56.287 0.036 0.000 0.874 13 K CB 0.544 33.060 32.500 0.026 0.000 1.098 13 K HN 0.571 nan 8.250 nan 0.000 0.458 14 R N 2.227 122.762 120.500 0.059 0.000 2.710 14 R HA 0.213 4.553 4.340 0.000 0.000 0.270 14 R C -0.794 175.543 176.300 0.062 0.000 1.021 14 R CA -0.709 55.444 56.100 0.089 0.000 0.889 14 R CB 0.692 31.063 30.300 0.119 0.000 1.243 14 R HN 0.340 nan 8.270 nan 0.000 0.464 15 V N 0.458 120.415 119.914 0.072 0.000 3.052 15 V HA -0.077 4.044 4.120 0.000 0.000 0.254 15 V C 2.417 178.433 176.094 -0.130 0.000 1.100 15 V CA 1.106 63.383 62.300 -0.039 0.000 1.112 15 V CB -0.466 31.312 31.823 -0.075 0.000 0.738 15 V HN 0.873 nan 8.190 nan 0.000 0.469 16 C N 1.402 120.696 119.300 -0.010 0.000 2.391 16 C HA -0.133 4.327 4.460 0.000 0.000 0.276 16 C C 0.581 175.552 174.990 -0.031 0.000 1.217 16 C CA 2.013 61.033 59.018 0.004 0.000 1.766 16 C CB -1.375 26.475 27.740 0.183 0.000 2.046 16 C HN 0.451 nan 8.230 nan 0.000 0.475 17 P HA -0.108 nan 4.420 nan 0.000 0.216 17 P C 1.344 178.635 177.300 -0.015 0.000 1.150 17 P CA 1.533 64.635 63.100 0.003 0.000 0.837 17 P CB -0.259 31.448 31.700 0.011 0.000 0.786 18 E N -0.793 119.381 120.200 -0.045 0.000 2.110 18 E HA -0.143 4.208 4.350 0.000 0.000 0.193 18 E C 1.846 178.424 176.600 -0.037 0.000 0.988 18 E CA 0.930 57.304 56.400 -0.043 0.000 0.804 18 E CB -0.411 29.247 29.700 -0.070 0.000 0.745 18 E HN 0.197 nan 8.360 nan 0.000 0.458 19 I N 0.923 121.422 120.570 -0.118 0.000 2.286 19 I HA -0.140 4.030 4.170 0.000 0.000 0.245 19 I C 2.503 178.662 176.117 0.070 0.000 1.104 19 I CA 0.891 62.147 61.300 -0.073 0.000 1.397 19 I CB -1.493 36.328 38.000 -0.298 0.000 1.072 19 I HN -0.022 nan 8.210 nan 0.000 0.417 20 A N 1.034 123.871 122.820 0.028 0.000 1.933 20 A HA -0.066 4.254 4.320 0.000 0.000 0.218 20 A C 2.554 180.156 177.584 0.030 0.000 1.175 20 A CA 1.835 53.897 52.037 0.042 0.000 0.628 20 A CB -0.662 18.360 19.000 0.037 0.000 0.814 20 A HN 0.405 nan 8.150 nan 0.000 0.444 21 A N -1.244 121.598 122.820 0.037 0.000 1.930 21 A HA -0.059 4.261 4.320 0.000 0.000 0.217 21 A C 2.120 179.731 177.584 0.046 0.000 1.175 21 A CA 1.570 53.626 52.037 0.031 0.000 0.627 21 A CB -0.786 18.233 19.000 0.032 0.000 0.815 21 A HN 0.830 nan 8.150 nan 0.000 0.443 22 Y N 0.647 120.932 120.300 -0.025 0.000 2.181 22 Y HA -0.151 4.399 4.550 0.000 0.000 0.288 22 Y C 2.098 177.994 175.900 -0.006 0.000 1.146 22 Y CA 1.901 59.992 58.100 -0.015 0.000 1.164 22 Y CB -0.434 38.014 38.460 -0.020 0.000 0.982 22 Y HN 0.038 nan 8.280 nan 0.000 0.515 23 V N 1.226 120.980 119.914 -0.266 0.000 2.358 23 V HA -0.272 3.848 4.120 0.000 0.000 0.246 23 V C 2.472 178.421 176.094 -0.242 0.000 1.047 23 V CA 2.280 64.375 62.300 -0.341 0.000 1.035 23 V CB -0.754 31.020 31.823 -0.081 0.000 0.658 23 V HN 0.385 nan 8.190 nan 0.000 0.452 24 K N 0.953 121.272 120.400 -0.135 0.000 2.026 24 K HA -0.223 4.097 4.320 0.000 0.000 0.208 24 K C 2.366 178.901 176.600 -0.108 0.000 1.048 24 K CA 1.894 58.125 56.287 -0.094 0.000 0.929 24 K CB -0.207 32.263 32.500 -0.049 0.000 0.713 24 K HN 0.545 nan 8.250 nan 0.000 0.439 25 R N -0.484 119.947 120.500 -0.114 0.000 2.236 25 R HA 0.002 4.342 4.340 0.000 0.000 0.208 25 R C 1.395 177.618 176.300 -0.127 0.000 1.036 25 R CA 1.492 57.538 56.100 -0.089 0.000 1.001 25 R CB -0.242 30.031 30.300 -0.045 0.000 0.896 25 R HN 0.027 nan 8.270 nan 0.000 0.464 26 T N 1.386 115.795 114.554 -0.242 0.000 2.896 26 T HA 0.090 4.440 4.350 0.000 0.000 0.263 26 T C 1.794 176.403 174.700 -0.150 0.000 1.050 26 T CA 1.129 63.080 62.100 -0.250 0.000 1.140 26 T CB -0.038 68.528 68.868 -0.503 0.000 0.877 26 T HN 0.165 nan 8.240 nan 0.000 0.457 27 I N 0.745 121.230 120.570 -0.142 0.000 2.353 27 I HA -0.075 4.095 4.170 0.000 0.000 0.248 27 I C 2.572 178.650 176.117 -0.065 0.000 1.119 27 I CA 1.173 62.419 61.300 -0.090 0.000 1.417 27 I CB -0.251 37.700 38.000 -0.082 0.000 1.078 27 I HN 0.255 nan 8.210 nan 0.000 0.421 28 E N 0.928 121.089 120.200 -0.065 0.000 2.047 28 E HA -0.161 4.189 4.350 0.000 0.000 0.191 28 E C 1.363 177.941 176.600 -0.036 0.000 0.987 28 E CA 1.018 57.391 56.400 -0.045 0.000 0.799 28 E CB 0.017 29.693 29.700 -0.041 0.000 0.752 28 E HN 0.439 nan 8.360 nan 0.000 0.449 29 N N 0.657 119.334 118.700 -0.039 0.000 2.461 29 N HA -0.045 4.695 4.740 0.000 0.000 0.188 29 N C 0.136 175.632 175.510 -0.024 0.000 1.134 29 N CA 0.156 53.190 53.050 -0.027 0.000 0.878 29 N CB 0.343 38.816 38.487 -0.022 0.000 0.972 29 N HN -0.063 nan 8.380 nan 0.000 0.456 30 S N 0.369 116.050 115.700 -0.031 0.000 2.531 30 S HA 0.057 4.528 4.470 0.000 0.000 0.279 30 S C 1.212 175.802 174.600 -0.017 0.000 1.305 30 S CA -0.391 57.794 58.200 -0.025 0.000 1.058 30 S CB 1.439 64.621 63.200 -0.030 0.000 0.899 30 S HN 0.187 nan 8.310 nan 0.000 0.493 31 E N 2.617 122.810 120.200 -0.012 0.000 2.072 31 E HA -0.144 4.206 4.350 0.000 0.000 0.190 31 E C 1.769 178.363 176.600 -0.009 0.000 0.982 31 E CA 1.117 57.511 56.400 -0.009 0.000 0.803 31 E CB -0.080 29.617 29.700 -0.006 0.000 0.755 31 E HN 0.954 nan 8.360 nan 0.000 0.453 32 E N 0.356 120.550 120.200 -0.009 0.000 2.085 32 E HA -0.176 4.174 4.350 0.000 0.000 0.194 32 E C 1.835 178.429 176.600 -0.011 0.000 0.994 32 E CA 0.984 57.379 56.400 -0.008 0.000 0.801 32 E CB 0.067 29.762 29.700 -0.007 0.000 0.743 32 E HN 0.221 nan 8.360 nan 0.000 0.453 33 L N 0.688 121.902 121.223 -0.015 0.000 2.567 33 L HA 0.047 4.387 4.340 0.000 0.000 0.225 33 L C 1.820 178.679 176.870 -0.018 0.000 1.119 33 L CA -0.264 54.566 54.840 -0.017 0.000 0.871 33 L CB -0.140 41.906 42.059 -0.023 0.000 1.036 33 L HN 0.271 nan 8.230 nan 0.000 0.459 34 I N -3.080 117.481 120.570 -0.016 0.000 2.614 34 I HA -0.157 4.013 4.170 0.000 0.000 0.258 34 I C 1.723 177.833 176.117 -0.013 0.000 1.189 34 I CA 1.264 62.555 61.300 -0.015 0.000 1.462 34 I CB -0.694 37.298 38.000 -0.013 0.000 1.092 34 I HN 0.088 nan 8.210 nan 0.000 0.442 35 D N 0.984 121.377 120.400 -0.012 0.000 2.240 35 D HA -0.048 4.593 4.640 0.000 0.000 0.206 35 D C 1.756 178.049 176.300 -0.011 0.000 0.963 35 D CA 0.775 54.769 54.000 -0.010 0.000 0.863 35 D CB 0.000 40.795 40.800 -0.008 0.000 0.973 35 D HN 0.608 nan 8.370 nan 0.000 0.501 36 Q N 0.892 120.685 119.800 -0.012 0.000 2.387 36 Q HA 0.043 4.383 4.340 0.000 0.000 0.211 36 Q C -0.028 175.964 176.000 -0.015 0.000 0.952 36 Q CA -0.035 55.760 55.803 -0.013 0.000 0.957 36 Q CB -0.292 28.438 28.738 -0.014 0.000 1.002 36 Q HN -0.078 nan 8.270 nan 0.000 0.502 37 K N 1.908 122.299 120.400 -0.015 0.000 4.788 37 K HA -0.172 4.148 4.320 0.000 0.000 0.269 37 K C -0.692 175.897 176.600 -0.018 0.000 0.678 37 K CA 0.290 56.567 56.287 -0.016 0.000 0.716 37 K CB -0.825 31.666 32.500 -0.014 0.000 2.155 37 K HN 0.344 nan 8.250 nan 0.000 0.370 38 L N 2.172 123.382 121.223 -0.021 0.000 2.426 38 L HA 0.151 4.491 4.340 0.000 0.000 0.271 38 L C 0.956 177.811 176.870 -0.025 0.000 1.169 38 L CA -0.119 54.706 54.840 -0.025 0.000 0.836 38 L CB 0.657 42.699 42.059 -0.029 0.000 1.112 38 L HN 0.296 nan 8.230 nan 0.000 0.465 39 K N 4.022 124.406 120.400 -0.026 0.000 2.185 39 K HA 0.465 4.785 4.320 0.000 0.000 0.269 39 K C -0.982 175.600 176.600 -0.029 0.000 0.987 39 K CA -0.637 55.635 56.287 -0.025 0.000 0.865 39 K CB 1.181 33.668 32.500 -0.023 0.000 1.090 39 K HN 0.398 nan 8.250 nan 0.000 0.450 40 I N 3.468 124.021 120.570 -0.027 0.000 2.404 40 I HA 0.292 4.463 4.170 0.000 0.000 0.293 40 I C -0.164 175.940 176.117 -0.023 0.000 0.992 40 I CA -0.583 60.699 61.300 -0.030 0.000 1.149 40 I CB 1.470 39.450 38.000 -0.032 0.000 1.315 40 I HN 0.636 nan 8.210 nan 0.000 0.446 41 Q N 4.978 124.764 119.800 -0.022 0.000 2.310 41 Q HA 0.487 4.827 4.340 0.000 0.000 0.270 41 Q C -1.754 174.244 176.000 -0.002 0.000 1.025 41 Q CA -0.527 55.270 55.803 -0.010 0.000 0.772 41 Q CB 2.514 31.246 28.738 -0.010 0.000 1.253 41 Q HN 0.518 nan 8.270 nan 0.000 0.450 42 V N 4.521 124.440 119.914 0.008 0.000 2.432 42 V HA 0.226 4.346 4.120 0.000 0.000 0.271 42 V C -0.131 175.988 176.094 0.041 0.000 1.046 42 V CA -0.416 61.896 62.300 0.020 0.000 0.945 42 V CB 1.301 33.134 31.823 0.018 0.000 0.992 42 V HN 0.577 nan 8.190 nan 0.000 0.471 43 V N 4.470 124.422 119.914 0.063 0.000 2.370 43 V HA 0.330 4.450 4.120 0.000 0.000 0.279 43 V C -0.088 176.060 176.094 0.089 0.000 1.029 43 V CA -0.467 61.896 62.300 0.105 0.000 0.870 43 V CB 1.648 33.582 31.823 0.186 0.000 0.984 43 V HN 0.849 nan 8.190 nan 0.000 0.451 44 D N 4.111 124.550 120.400 0.065 0.000 2.392 44 D HA 0.348 4.988 4.640 0.000 0.000 0.228 44 D C 0.766 177.066 176.300 0.001 0.000 1.074 44 D CA -0.276 53.747 54.000 0.038 0.000 0.838 44 D CB 1.717 42.536 40.800 0.031 0.000 1.067 44 D HN 0.396 nan 8.370 nan 0.000 0.511 45 L N 2.818 124.027 121.223 -0.023 0.000 2.395 45 L HA -0.030 4.310 4.340 0.000 0.000 0.218 45 L C 2.302 179.124 176.870 -0.080 0.000 1.130 45 L CA 0.377 55.153 54.840 -0.107 0.000 0.826 45 L CB -0.096 41.892 42.059 -0.118 0.000 0.941 45 L HN 0.510 nan 8.230 nan 0.000 0.451 46 Q N 0.186 119.969 119.800 -0.027 0.000 2.124 46 Q HA -0.261 4.079 4.340 0.000 0.000 0.202 46 Q C 2.244 178.232 176.000 -0.021 0.000 0.977 46 Q CA 1.580 57.375 55.803 -0.014 0.000 0.850 46 Q CB 0.095 28.839 28.738 0.011 0.000 0.901 46 Q HN 0.508 nan 8.270 nan 0.000 0.429 47 Q N -0.278 119.511 119.800 -0.018 0.000 2.163 47 Q HA -0.080 4.260 4.340 0.000 0.000 0.198 47 Q C 2.063 178.047 176.000 -0.025 0.000 0.954 47 Q CA 0.580 56.377 55.803 -0.011 0.000 0.851 47 Q CB 0.228 28.969 28.738 0.005 0.000 0.928 47 Q HN 0.438 nan 8.270 nan 0.000 0.459 48 I N 0.775 121.311 120.570 -0.056 0.000 2.315 48 I HA -0.156 4.014 4.170 0.000 0.000 0.248 48 I C 1.319 177.376 176.117 -0.100 0.000 1.117 48 I CA 1.169 62.418 61.300 -0.085 0.000 1.404 48 I CB -1.061 36.820 38.000 -0.199 0.000 1.071 48 I HN 0.244 nan 8.210 nan 0.000 0.419 49 A N 1.194 123.948 122.820 -0.111 0.000 2.745 49 A HA -0.217 4.103 4.320 0.000 0.000 0.296 49 A C 0.356 177.878 177.584 -0.104 0.000 1.500 49 A CA 0.134 52.119 52.037 -0.086 0.000 0.766 49 A CB -2.488 16.486 19.000 -0.043 0.000 1.030 49 A HN 0.353 nan 8.150 nan 0.000 0.489 50 L N 1.045 122.161 121.223 -0.178 0.000 2.615 50 L HA 0.321 4.661 4.340 0.000 0.000 0.271 50 L C -1.518 175.278 176.870 -0.124 0.000 1.183 50 L CA -0.734 53.997 54.840 -0.182 0.000 0.933 50 L CB -0.135 41.729 42.059 -0.325 0.000 1.199 50 L HN 0.318 nan 8.230 nan 0.000 0.487 51 P HA -0.043 nan 4.420 nan 0.000 0.268 51 P C 0.740 177.977 177.300 -0.104 0.000 1.208 51 P CA -0.048 63.020 63.100 -0.053 0.000 0.777 51 P CB 0.636 32.332 31.700 -0.007 0.000 0.875 52 L N 1.543 122.661 121.223 -0.176 0.000 2.221 52 L HA -0.044 4.296 4.340 0.000 0.000 0.202 52 L C 1.195 177.825 176.870 -0.401 0.000 1.074 52 L CA 1.326 55.932 54.840 -0.391 0.000 0.795 52 L CB -0.085 41.542 42.059 -0.720 0.000 0.960 52 L HN 0.383 nan 8.230 nan 0.000 0.458 53 Y N -0.118 120.187 120.300 0.008 0.000 2.507 53 Y HA 0.157 4.707 4.550 0.000 0.000 0.263 53 Y C 0.355 176.264 175.900 0.015 0.000 1.093 53 Y CA -0.464 57.643 58.100 0.012 0.000 1.285 53 Y CB 0.305 38.771 38.460 0.010 0.000 1.115 53 Y HN 0.120 nan 8.280 nan 0.000 0.533 54 E N 0.982 121.261 120.200 0.131 0.000 2.134 54 E HA 0.341 4.691 4.350 0.000 0.000 0.278 54 E C -1.130 175.502 176.600 0.054 0.000 0.959 54 E CA -0.408 56.044 56.400 0.087 0.000 0.783 54 E CB 1.152 30.896 29.700 0.073 0.000 1.095 54 E HN -0.071 nan 8.360 nan 0.000 0.399 55 D N 2.407 122.841 120.400 0.058 0.000 2.591 55 D HA 0.118 4.758 4.640 0.000 0.000 0.222 55 D C -0.524 175.813 176.300 0.062 0.000 1.360 55 D CA -0.418 53.614 54.000 0.054 0.000 0.967 55 D CB 1.212 42.044 40.800 0.053 0.000 1.456 55 D HN 0.183 nan 8.370 nan 0.000 0.588 56 D N 1.081 121.519 120.400 0.064 0.000 2.224 56 D HA -0.035 4.605 4.640 0.000 0.000 0.205 56 D C -0.065 176.281 176.300 0.076 0.000 0.965 56 D CA 0.730 54.769 54.000 0.065 0.000 0.852 56 D CB 0.272 41.110 40.800 0.063 0.000 0.947 56 D HN 0.465 nan 8.370 nan 0.000 0.494 57 D N 0.913 121.372 120.400 0.099 0.000 2.390 57 D HA 0.003 4.643 4.640 0.000 0.000 0.249 57 D C 1.192 177.545 176.300 0.088 0.000 1.144 57 D CA 0.231 54.300 54.000 0.115 0.000 0.880 57 D CB 1.014 41.925 40.800 0.185 0.000 1.182 57 D HN 0.384 nan 8.370 nan 0.000 0.451 58 E N 1.896 122.138 120.200 0.070 0.000 2.526 58 E HA 0.122 4.472 4.350 0.000 0.000 0.208 58 E C 0.309 176.938 176.600 0.048 0.000 0.997 58 E CA -0.243 56.190 56.400 0.055 0.000 0.961 58 E CB 0.368 30.093 29.700 0.042 0.000 1.030 58 E HN 0.301 nan 8.360 nan 0.000 0.483 59 L N 1.985 123.238 121.223 0.051 0.000 2.375 59 L HA 0.225 4.565 4.340 0.000 0.000 0.271 59 L C 0.373 177.275 176.870 0.053 0.000 1.107 59 L CA -1.085 53.776 54.840 0.034 0.000 0.806 59 L CB 0.833 42.899 42.059 0.011 0.000 1.146 59 L HN 0.139 nan 8.230 nan 0.000 0.447 60 I N 3.706 124.293 120.570 0.029 0.000 2.710 60 I HA 0.014 4.184 4.170 0.000 0.000 0.286 60 I C -1.244 174.896 176.117 0.039 0.000 1.181 60 I CA -1.808 59.511 61.300 0.032 0.000 1.430 60 I CB 0.408 38.403 38.000 -0.009 0.000 1.367 60 I HN 0.402 nan 8.210 nan 0.000 0.577 61 P HA -0.122 nan 4.420 nan 0.000 0.219 61 P C 1.364 178.698 177.300 0.057 0.000 1.146 61 P CA 1.437 64.661 63.100 0.206 0.000 0.808 61 P CB 0.319 32.219 31.700 0.334 0.000 0.779 62 A N -0.194 122.492 122.820 -0.223 0.000 1.972 62 A HA -0.241 4.079 4.320 0.000 0.000 0.219 62 A C 2.120 179.530 177.584 -0.291 0.000 1.169 62 A CA 1.410 53.041 52.037 -0.677 0.000 0.635 62 A CB -1.203 17.242 19.000 -0.924 0.000 0.810 62 A HN 0.229 nan 8.150 nan 0.000 0.446 63 Q N -0.707 118.997 119.800 -0.161 0.000 2.436 63 Q HA 0.082 4.422 4.340 0.000 0.000 0.209 63 Q C -0.197 175.743 176.000 -0.100 0.000 0.965 63 Q CA 0.165 55.904 55.803 -0.107 0.000 0.910 63 Q CB 0.033 28.728 28.738 -0.072 0.000 0.980 63 Q HN 0.500 nan 8.270 nan 0.000 0.491 64 I N 1.207 121.716 120.570 -0.102 0.000 2.315 64 I HA 0.049 4.219 4.170 0.000 0.000 0.291 64 I C 0.790 176.851 176.117 -0.094 0.000 1.006 64 I CA 0.248 61.438 61.300 -0.182 0.000 1.265 64 I CB 1.437 39.176 38.000 -0.434 0.000 1.387 64 I HN 0.064 nan 8.210 nan 0.000 0.475 65 K N 3.230 123.525 120.400 -0.174 0.000 2.284 65 K HA 0.051 4.371 4.320 0.000 0.000 0.198 65 K C 0.558 176.839 176.600 -0.532 0.000 1.048 65 K CA 0.416 56.564 56.287 -0.231 0.000 0.987 65 K CB 0.400 32.796 32.500 -0.174 0.000 0.800 65 K HN 0.762 nan 8.250 nan 0.000 0.486 66 S N -1.597 113.844 115.700 -0.432 0.000 2.685 66 S HA 0.176 4.646 4.470 0.000 0.000 0.282 66 S C 0.639 175.174 174.600 -0.108 0.000 1.159 66 S CA -0.916 57.035 58.200 -0.415 0.000 0.833 66 S CB 1.431 64.485 63.200 -0.244 0.000 1.151 66 S HN -0.159 nan 8.310 nan 0.000 0.485 67 V N 0.748 120.719 119.914 0.094 0.000 2.407 67 V HA -0.113 4.008 4.120 0.000 0.000 0.248 67 V C 1.340 177.554 176.094 0.200 0.000 1.055 67 V CA 2.312 64.785 62.300 0.288 0.000 1.049 67 V CB -0.888 31.057 31.823 0.203 0.000 0.662 67 V HN 0.888 nan 8.190 nan 0.000 0.455 68 D N -0.374 120.063 120.400 0.061 0.000 2.348 68 D HA -0.084 4.556 4.640 0.000 0.000 0.216 68 D C 2.007 178.316 176.300 0.014 0.000 0.970 68 D CA 0.777 54.804 54.000 0.044 0.000 0.889 68 D CB 0.025 40.831 40.800 0.010 0.000 0.912 68 D HN 0.645 nan 8.370 nan 0.000 0.524 69 E N -0.373 119.788 120.200 -0.065 0.000 2.427 69 E HA -0.066 4.284 4.350 0.000 0.000 0.196 69 E C -0.028 176.509 176.600 -0.104 0.000 1.028 69 E CA 0.033 56.361 56.400 -0.121 0.000 0.864 69 E CB 0.153 29.725 29.700 -0.212 0.000 0.813 69 E HN 0.390 nan 8.360 nan 0.000 0.514 70 Y N 0.367 120.694 120.300 0.046 0.000 2.496 70 Y HA 0.077 4.627 4.550 0.000 0.000 0.334 70 Y C 1.380 177.305 175.900 0.042 0.000 1.080 70 Y CA -0.474 57.658 58.100 0.053 0.000 1.355 70 Y CB 0.885 39.385 38.460 0.066 0.000 1.193 70 Y HN -0.023 nan 8.280 nan 0.000 0.523 71 A N 2.220 125.157 122.820 0.195 0.000 2.015 71 A HA -0.139 4.181 4.320 0.000 0.000 0.219 71 A C 0.820 178.476 177.584 0.119 0.000 1.163 71 A CA 0.962 53.074 52.037 0.124 0.000 0.646 71 A CB -0.178 18.878 19.000 0.094 0.000 0.806 71 A HN 0.750 nan 8.150 nan 0.000 0.448 72 D N -0.352 120.134 120.400 0.143 0.000 2.232 72 D HA 0.268 4.908 4.640 0.000 0.000 0.242 72 D C 1.240 177.581 176.300 0.069 0.000 1.093 72 D CA 0.571 54.624 54.000 0.088 0.000 0.845 72 D CB 1.470 42.311 40.800 0.068 0.000 1.124 72 D HN 0.264 nan 8.370 nan 0.000 0.467 73 S N 3.794 119.527 115.700 0.054 0.000 2.387 73 S HA -0.114 4.356 4.470 0.000 0.000 0.226 73 S C 1.508 176.129 174.600 0.035 0.000 1.026 73 S CA 0.591 58.819 58.200 0.047 0.000 0.972 73 S CB 0.027 63.252 63.200 0.042 0.000 0.814 73 S HN 0.481 nan 8.310 nan 0.000 0.477 74 K N 0.778 121.195 120.400 0.027 0.000 2.148 74 K HA -0.012 4.308 4.320 0.000 0.000 0.204 74 K C 2.228 178.849 176.600 0.035 0.000 1.050 74 K CA 1.577 57.880 56.287 0.027 0.000 0.942 74 K CB -0.549 31.957 32.500 0.010 0.000 0.724 74 K HN 0.394 nan 8.250 nan 0.000 0.446 75 T N 0.980 115.527 114.554 -0.012 0.000 2.777 75 T HA -0.089 4.261 4.350 0.000 0.000 0.266 75 T C 1.821 176.427 174.700 -0.157 0.000 1.040 75 T CA 1.026 63.065 62.100 -0.102 0.000 1.141 75 T CB -0.063 68.634 68.868 -0.286 0.000 0.868 75 T HN 0.224 nan 8.240 nan 0.000 0.444 76 R N 0.776 121.227 120.500 -0.082 0.000 2.081 76 R HA -0.061 4.279 4.340 0.000 0.000 0.235 76 R C 2.917 179.221 176.300 0.007 0.000 1.131 76 R CA 1.475 57.572 56.100 -0.004 0.000 0.960 76 R CB -0.473 29.874 30.300 0.079 0.000 0.856 76 R HN 0.297 nan 8.270 nan 0.000 0.436 77 S N 0.244 115.966 115.700 0.038 0.000 2.368 77 S HA -0.172 4.298 4.470 0.000 0.000 0.224 77 S C 1.599 176.260 174.600 0.102 0.000 1.029 77 S CA 0.816 59.053 58.200 0.060 0.000 0.988 77 S CB -0.266 62.977 63.200 0.072 0.000 0.838 77 S HN 0.628 nan 8.310 nan 0.000 0.462 78 W N 1.253 122.496 121.300 -0.096 0.000 2.467 78 W HA -0.034 4.626 4.660 0.000 0.000 0.275 78 W C 2.352 178.775 176.519 -0.160 0.000 1.239 78 W CA 0.894 58.174 57.345 -0.108 0.000 1.266 78 W CB -0.459 28.939 29.460 -0.102 0.000 1.112 78 W HN 0.458 nan 8.180 nan 0.000 0.576 79 S N 0.918 116.447 115.700 -0.284 0.000 2.383 79 S HA -0.165 4.305 4.470 0.000 0.000 0.227 79 S C 1.880 176.285 174.600 -0.325 0.000 1.026 79 S CA 1.299 59.257 58.200 -0.403 0.000 0.981 79 S CB -0.198 62.893 63.200 -0.182 0.000 0.818 79 S HN 0.340 nan 8.310 nan 0.000 0.472 80 R N 0.370 120.761 120.500 -0.182 0.000 2.062 80 R HA 0.058 4.398 4.340 0.000 0.000 0.231 80 R C 2.331 178.518 176.300 -0.189 0.000 1.136 80 R CA 1.605 57.627 56.100 -0.131 0.000 0.948 80 R CB -0.700 29.567 30.300 -0.054 0.000 0.845 80 R HN 0.424 nan 8.270 nan 0.000 0.430 81 I N 0.769 121.224 120.570 -0.192 0.000 2.145 81 I HA -0.317 3.853 4.170 0.000 0.000 0.244 81 I C 2.313 178.222 176.117 -0.348 0.000 1.075 81 I CA 1.484 62.668 61.300 -0.194 0.000 1.332 81 I CB -0.259 37.699 38.000 -0.070 0.000 1.033 81 I HN -0.008 nan 8.210 nan 0.000 0.410 82 V N 0.403 119.931 119.914 -0.643 0.000 2.591 82 V HA -0.187 3.933 4.120 0.000 0.000 0.249 82 V C 2.110 177.886 176.094 -0.529 0.000 1.053 82 V CA 1.530 63.373 62.300 -0.762 0.000 1.068 82 V CB -0.772 30.238 31.823 -1.354 0.000 0.689 82 V HN 0.427 nan 8.190 nan 0.000 0.462 83 N N 0.832 119.273 118.700 -0.431 0.000 2.223 83 N HA -0.088 4.652 4.740 0.000 0.000 0.185 83 N C 1.649 177.054 175.510 -0.174 0.000 1.016 83 N CA 1.465 54.359 53.050 -0.261 0.000 0.863 83 N CB -0.179 38.212 38.487 -0.160 0.000 0.983 83 N HN 0.477 nan 8.380 nan 0.000 0.429 84 A N 0.004 122.722 122.820 -0.170 0.000 2.235 84 A HA 0.138 4.458 4.320 0.000 0.000 0.208 84 A C 0.631 178.150 177.584 -0.108 0.000 1.172 84 A CA 0.037 52.006 52.037 -0.114 0.000 0.786 84 A CB -0.180 18.763 19.000 -0.095 0.000 0.804 84 A HN 0.179 nan 8.150 nan 0.000 0.479 85 L N -0.035 121.103 121.223 -0.142 0.000 2.292 85 L HA 0.289 4.629 4.340 0.000 0.000 0.284 85 L C 0.163 176.980 176.870 -0.090 0.000 1.065 85 L CA -0.700 54.071 54.840 -0.117 0.000 0.806 85 L CB 1.092 43.065 42.059 -0.143 0.000 1.175 85 L HN 0.193 nan 8.230 nan 0.000 0.431 86 D N 2.608 122.968 120.400 -0.065 0.000 2.323 86 D HA 0.256 4.896 4.640 0.000 0.000 0.218 86 D C 0.417 176.692 176.300 -0.041 0.000 0.973 86 D CA 1.097 55.069 54.000 -0.046 0.000 0.890 86 D CB 1.096 41.874 40.800 -0.037 0.000 1.011 86 D HN 0.316 nan 8.370 nan 0.000 0.499 87 I N 1.291 121.831 120.570 -0.050 0.000 2.582 87 I HA 0.337 4.507 4.170 0.000 0.000 0.292 87 I C -0.660 175.408 176.117 -0.082 0.000 1.066 87 I CA -0.702 60.567 61.300 -0.051 0.000 1.053 87 I CB 2.980 40.954 38.000 -0.044 0.000 1.241 87 I HN -0.318 nan 8.210 nan 0.000 0.421 88 I N 5.796 126.303 120.570 -0.104 0.000 2.406 88 I HA 0.403 4.573 4.170 0.000 0.000 0.290 88 I C -0.741 175.221 176.117 -0.258 0.000 0.999 88 I CA -0.945 60.219 61.300 -0.227 0.000 1.124 88 I CB 2.135 39.953 38.000 -0.303 0.000 1.289 88 I HN 0.161 nan 8.210 nan 0.000 0.441 89 V N 6.701 126.461 119.914 -0.256 0.000 2.293 89 V HA 0.304 4.424 4.120 0.000 0.000 0.275 89 V C -0.348 175.642 176.094 -0.173 0.000 1.021 89 V CA -0.493 61.719 62.300 -0.148 0.000 0.815 89 V CB 0.647 32.432 31.823 -0.063 0.000 1.025 89 V HN 0.380 nan 8.190 nan 0.000 0.448 90 F N 3.815 123.771 119.950 0.009 0.000 2.471 90 F HA 0.299 4.826 4.527 0.000 0.000 0.365 90 F C 0.488 176.305 175.800 0.028 0.000 1.095 90 F CA -0.114 57.891 58.000 0.008 0.000 1.174 90 F CB 0.898 39.869 39.000 -0.048 0.000 1.105 90 F HN 0.180 nan 8.300 nan 0.000 0.535 91 V N 3.585 123.624 119.914 0.209 0.000 2.311 91 V HA 0.430 4.550 4.120 0.000 0.000 0.275 91 V C 0.048 176.289 176.094 0.245 0.000 1.022 91 V CA -0.303 62.126 62.300 0.215 0.000 0.830 91 V CB 1.326 33.256 31.823 0.178 0.000 1.012 91 V HN 0.812 nan 8.190 nan 0.000 0.452 92 T N 7.333 121.989 114.554 0.171 0.000 2.912 92 T HA 0.620 4.970 4.350 0.000 0.000 0.299 92 T C -2.951 171.393 174.700 -0.594 0.000 1.052 92 T CA -1.842 60.218 62.100 -0.067 0.000 0.996 92 T CB 2.558 71.373 68.868 -0.088 0.000 1.070 92 T HN 0.437 nan 8.240 nan 0.000 0.465 93 P HA 0.280 nan 4.420 nan 0.000 0.279 93 P C -1.358 175.542 177.300 -0.668 0.000 1.276 93 P CA -0.546 61.883 63.100 -1.118 0.000 0.801 93 P CB 0.703 32.003 31.700 -0.666 0.000 1.127 94 Q N 0.518 120.060 119.800 -0.430 0.000 2.348 94 Q HA 0.326 4.666 4.340 0.000 0.000 0.265 94 Q C -1.553 174.465 176.000 0.031 0.000 0.998 94 Q CA -0.525 55.158 55.803 -0.201 0.000 0.831 94 Q CB 0.632 29.326 28.738 -0.073 0.000 1.251 94 Q HN 0.449 nan 8.270 nan 0.000 0.456 95 Y N 3.941 124.226 120.300 -0.024 0.000 2.369 95 Y HA 0.262 4.813 4.550 0.000 0.000 0.337 95 Y C 0.082 175.977 175.900 -0.008 0.000 0.961 95 Y CA -1.361 56.732 58.100 -0.012 0.000 1.186 95 Y CB 1.167 39.612 38.460 -0.025 0.000 1.139 95 Y HN 0.794 nan 8.280 nan 0.000 0.494 96 N N 3.560 122.361 118.700 0.168 0.000 2.714 96 N HA -0.237 4.503 4.740 0.000 0.000 0.253 96 N C -1.003 174.581 175.510 0.123 0.000 1.024 96 N CA 1.207 54.272 53.050 0.024 0.000 0.726 96 N CB -0.988 37.458 38.487 -0.069 0.000 0.908 96 N HN 0.975 nan 8.380 nan 0.000 0.542 97 W N -3.128 118.150 121.300 -0.037 0.000 3.456 97 W HA -0.188 4.472 4.660 0.000 0.000 0.314 97 W C 0.976 177.420 176.519 -0.126 0.000 1.192 97 W CA 0.700 58.005 57.345 -0.068 0.000 0.654 97 W CB -1.913 27.510 29.460 -0.061 0.000 2.251 97 W HN 0.553 nan 8.180 nan 0.000 1.360 98 G N -1.495 107.324 108.800 0.032 0.000 2.788 98 G HA2 0.685 4.645 3.960 0.000 0.000 0.293 98 G HA3 0.685 4.645 3.960 0.000 0.000 0.293 98 G C -0.999 173.766 174.900 -0.224 0.000 1.392 98 G CA -0.468 44.502 45.100 -0.217 0.000 0.810 98 G HN 0.157 nan 8.290 nan 0.000 0.508 99 Y N -0.816 119.435 120.300 -0.082 0.000 2.335 99 Y HA 0.667 5.217 4.550 0.000 0.000 0.323 99 Y C -2.210 173.599 175.900 -0.151 0.000 1.224 99 Y CA -3.537 54.463 58.100 -0.166 0.000 1.241 99 Y CB -0.238 38.118 38.460 -0.174 0.000 1.235 99 Y HN 0.240 nan 8.280 nan 0.000 0.492 100 P HA 0.142 nan 4.420 nan 0.000 0.271 100 P C 0.131 177.502 177.300 0.120 0.000 1.218 100 P CA 0.024 63.108 63.100 -0.025 0.000 0.780 100 P CB 1.235 32.800 31.700 -0.226 0.000 0.901 101 A N 2.691 125.599 122.820 0.147 0.000 1.969 101 A HA -0.058 4.262 4.320 0.000 0.000 0.218 101 A C 2.118 179.725 177.584 0.039 0.000 1.169 101 A CA 1.831 53.926 52.037 0.096 0.000 0.635 101 A CB -1.431 17.611 19.000 0.070 0.000 0.810 101 A HN 0.564 nan 8.150 nan 0.000 0.445 102 A N -0.474 122.368 122.820 0.037 0.000 1.933 102 A HA -0.017 4.303 4.320 0.000 0.000 0.218 102 A C 2.099 179.663 177.584 -0.033 0.000 1.175 102 A CA 1.713 53.744 52.037 -0.011 0.000 0.628 102 A CB -0.517 18.488 19.000 0.007 0.000 0.814 102 A HN 0.625 nan 8.150 nan 0.000 0.444 103 L N -0.521 120.694 121.223 -0.014 0.000 2.072 103 L HA -0.022 4.318 4.340 0.000 0.000 0.205 103 L C 2.179 179.001 176.870 -0.081 0.000 1.079 103 L CA 2.505 57.327 54.840 -0.030 0.000 0.752 103 L CB -0.562 41.467 42.059 -0.050 0.000 0.906 103 L HN 0.279 nan 8.230 nan 0.000 0.436 104 K N 0.030 120.378 120.400 -0.088 0.000 2.097 104 K HA -0.190 4.130 4.320 0.000 0.000 0.205 104 K C 2.020 178.588 176.600 -0.053 0.000 1.050 104 K CA 1.636 57.842 56.287 -0.135 0.000 0.938 104 K CB -0.561 31.935 32.500 -0.008 0.000 0.718 104 K HN 0.457 nan 8.250 nan 0.000 0.442 105 N N -0.072 118.611 118.700 -0.029 0.000 2.084 105 N HA -0.112 4.628 4.740 0.000 0.000 0.190 105 N C 1.448 176.956 175.510 -0.004 0.000 1.030 105 N CA 1.782 54.814 53.050 -0.031 0.000 0.849 105 N CB -0.333 38.109 38.487 -0.075 0.000 1.012 105 N HN 0.244 nan 8.380 nan 0.000 0.423 106 A N 0.263 123.069 122.820 -0.024 0.000 1.929 106 A HA 0.015 4.335 4.320 0.000 0.000 0.216 106 A C 2.315 180.178 177.584 0.465 0.000 1.176 106 A CA 0.884 52.933 52.037 0.020 0.000 0.628 106 A CB -0.657 18.210 19.000 -0.221 0.000 0.816 106 A HN 0.393 nan 8.150 nan 0.000 0.444 107 I N -0.064 120.681 120.570 0.292 0.000 2.226 107 I HA -0.217 3.953 4.170 0.000 0.000 0.245 107 I C 1.412 177.703 176.117 0.290 0.000 1.100 107 I CA 1.428 62.862 61.300 0.222 0.000 1.374 107 I CB -0.312 37.516 38.000 -0.286 0.000 1.057 107 I HN 0.220 nan 8.210 nan 0.000 0.413 108 D N 0.288 120.789 120.400 0.167 0.000 2.347 108 D HA -0.064 4.576 4.640 0.000 0.000 0.215 108 D C 2.130 178.576 176.300 0.243 0.000 0.976 108 D CA 0.461 54.563 54.000 0.169 0.000 0.884 108 D CB -0.132 40.719 40.800 0.085 0.000 0.915 108 D HN 0.143 nan 8.370 nan 0.000 0.526 109 R N -0.136 120.533 120.500 0.282 0.000 2.235 109 R HA 0.119 4.459 4.340 0.000 0.000 0.213 109 R C 0.699 177.147 176.300 0.248 0.000 1.059 109 R CA 0.334 56.577 56.100 0.240 0.000 0.997 109 R CB 0.219 30.656 30.300 0.229 0.000 0.884 109 R HN 0.247 nan 8.270 nan 0.000 0.462 110 L N -2.649 118.799 121.223 0.375 0.000 2.257 110 L HA 0.322 4.662 4.340 0.000 0.000 0.257 110 L C 0.127 177.261 176.870 0.441 0.000 1.033 110 L CA -0.737 54.247 54.840 0.239 0.000 0.835 110 L CB 1.599 43.558 42.059 -0.167 0.000 1.398 110 L HN -0.163 nan 8.230 nan 0.000 0.429 111 Y N -0.586 119.771 120.300 0.095 0.000 3.299 111 Y HA -0.036 4.514 4.550 0.000 0.000 0.195 111 Y C 2.208 178.171 175.900 0.105 0.000 0.972 111 Y CA 0.714 58.954 58.100 0.234 0.000 1.633 111 Y CB 0.028 38.618 38.460 0.218 0.000 1.465 111 Y HN 0.776 nan 8.280 nan 0.000 0.367 112 H N -0.552 118.718 119.070 0.333 0.000 2.491 112 H HA 0.062 4.619 4.556 0.000 0.000 0.290 112 H C 1.026 176.359 175.328 0.010 0.000 1.050 112 H CA 1.785 57.940 56.048 0.178 0.000 1.309 112 H CB -0.360 29.480 29.762 0.131 0.000 1.392 112 H HN 0.362 nan 8.280 nan 0.000 0.554 113 E N -0.176 119.665 120.200 -0.598 0.000 2.418 113 E HA -0.043 4.307 4.350 0.000 0.000 0.197 113 E C 0.778 177.084 176.600 -0.490 0.000 1.026 113 E CA 0.941 56.993 56.400 -0.580 0.000 0.862 113 E CB -0.170 28.980 29.700 -0.918 0.000 0.799 113 E HN 0.735 nan 8.360 nan 0.000 0.518 114 W N -0.820 120.397 121.300 -0.139 0.000 2.762 114 W HA 0.129 4.789 4.660 0.000 0.000 0.265 114 W C 0.724 177.192 176.519 -0.085 0.000 1.263 114 W CA -0.654 56.620 57.345 -0.118 0.000 1.411 114 W CB -0.049 29.318 29.460 -0.155 0.000 1.065 114 W HN 0.010 nan 8.180 nan 0.000 0.609 115 H N 0.453 119.551 119.070 0.047 0.000 3.094 115 H HA 0.228 4.784 4.556 0.000 0.000 0.320 115 H C 1.476 176.825 175.328 0.036 0.000 1.000 115 H CA 1.612 57.672 56.048 0.019 0.000 1.413 115 H CB 0.509 30.292 29.762 0.035 0.000 1.405 115 H HN 0.281 nan 8.280 nan 0.000 0.586 116 G N 3.535 112.093 108.800 -0.403 0.000 2.196 116 G HA2 -0.365 3.595 3.960 0.000 0.000 0.268 116 G HA3 -0.365 3.595 3.960 0.000 0.000 0.268 116 G C 0.351 175.209 174.900 -0.071 0.000 0.975 116 G CA 0.680 45.641 45.100 -0.231 0.000 0.648 116 G HN 0.670 nan 8.290 nan 0.000 0.538 117 K N 1.431 121.820 120.400 -0.019 0.000 2.298 117 K HA 0.436 4.756 4.320 0.000 0.000 0.280 117 K C -2.333 174.268 176.600 0.002 0.000 1.032 117 K CA -1.729 54.564 56.287 0.009 0.000 0.958 117 K CB 0.929 33.457 32.500 0.046 0.000 0.978 117 K HN 0.050 nan 8.250 nan 0.000 0.472 118 P HA 0.025 nan 4.420 nan 0.000 0.267 118 P C -1.480 175.819 177.300 -0.002 0.000 1.205 118 P CA -0.093 62.999 63.100 -0.013 0.000 0.765 118 P CB 1.049 32.740 31.700 -0.015 0.000 0.828 119 A N 3.692 126.516 122.820 0.006 0.000 2.359 119 A HA 0.619 4.939 4.320 0.000 0.000 0.303 119 A C -1.468 176.145 177.584 0.048 0.000 1.066 119 A CA -0.621 51.447 52.037 0.052 0.000 0.730 119 A CB 0.726 19.821 19.000 0.158 0.000 1.211 119 A HN 0.514 nan 8.150 nan 0.000 0.439 120 L N 3.512 124.768 121.223 0.054 0.000 2.313 120 L HA 0.674 5.014 4.340 0.000 0.000 0.283 120 L C -0.975 175.963 176.870 0.113 0.000 1.013 120 L CA -0.303 54.569 54.840 0.054 0.000 0.816 120 L CB 1.807 43.880 42.059 0.024 0.000 1.236 120 L HN 0.391 nan 8.230 nan 0.000 0.419 121 V N 6.418 126.389 119.914 0.096 0.000 2.334 121 V HA 0.303 4.423 4.120 0.000 0.000 0.267 121 V C -0.181 175.955 176.094 0.071 0.000 1.040 121 V CA -0.559 61.805 62.300 0.107 0.000 0.866 121 V CB 1.312 33.153 31.823 0.031 0.000 1.019 121 V HN 0.524 nan 8.190 nan 0.000 0.468 122 V N 5.644 125.615 119.914 0.095 0.000 2.304 122 V HA 0.312 4.432 4.120 0.000 0.000 0.262 122 V C 0.672 176.831 176.094 0.108 0.000 1.061 122 V CA -0.211 62.139 62.300 0.083 0.000 0.872 122 V CB 0.988 32.875 31.823 0.106 0.000 1.077 122 V HN 0.968 nan 8.190 nan 0.000 0.480 123 S N 5.150 120.878 115.700 0.047 0.000 2.693 123 S HA 0.862 5.332 4.470 0.000 0.000 0.276 123 S C -0.715 173.934 174.600 0.082 0.000 1.192 123 S CA -0.547 57.649 58.200 -0.006 0.000 0.994 123 S CB 1.562 64.722 63.200 -0.067 0.000 1.012 123 S HN 0.799 nan 8.310 nan 0.000 0.550 124 Y N -2.705 117.577 120.300 -0.030 0.000 2.581 124 Y HA 0.853 5.404 4.550 0.000 0.000 0.337 124 Y C -0.189 175.713 175.900 0.002 0.000 1.108 124 Y CA -0.627 57.456 58.100 -0.027 0.000 1.033 124 Y CB 0.987 39.430 38.460 -0.029 0.000 1.318 124 Y HN 1.179 nan 8.280 nan 0.000 0.459 125 G N -0.092 108.806 108.800 0.163 0.000 2.317 125 G HA2 0.398 4.358 3.960 0.000 0.000 0.293 125 G HA3 0.398 4.358 3.960 0.000 0.000 0.293 125 G C 0.322 175.279 174.900 0.096 0.000 1.287 125 G CA -0.219 44.949 45.100 0.114 0.000 0.850 125 G HN 1.292 nan 8.290 nan 0.000 0.515 126 G N -1.100 107.755 108.800 0.090 0.000 2.476 126 G HA2 -0.081 3.879 3.960 0.000 0.000 0.218 126 G HA3 -0.081 3.879 3.960 0.000 0.000 0.218 126 G C 0.869 175.699 174.900 -0.117 0.000 1.164 126 G CA 1.670 46.782 45.100 0.020 0.000 0.768 126 G HN 0.704 nan 8.290 nan 0.000 0.560 127 H N -0.979 118.107 119.070 0.026 0.000 2.481 127 H HA 0.436 4.992 4.556 0.000 0.000 0.273 127 H C 1.457 176.784 175.328 -0.003 0.000 1.145 127 H CA 0.150 56.201 56.048 0.005 0.000 0.964 127 H CB 0.352 30.100 29.762 -0.024 0.000 1.722 127 H HN 0.400 nan 8.280 nan 0.000 0.573 128 G N -0.239 108.607 108.800 0.076 0.000 2.199 128 G HA2 -0.280 3.680 3.960 0.000 0.000 0.254 128 G HA3 -0.280 3.680 3.960 0.000 0.000 0.254 128 G C 1.156 176.069 174.900 0.021 0.000 0.982 128 G CA 0.091 45.223 45.100 0.053 0.000 0.632 128 G HN 1.077 nan 8.290 nan 0.000 0.529 129 G N -0.682 108.125 108.800 0.011 0.000 2.246 129 G HA2 -0.061 3.899 3.960 0.000 0.000 0.273 129 G HA3 -0.061 3.899 3.960 0.000 0.000 0.273 129 G C 1.152 176.017 174.900 -0.059 0.000 1.055 129 G CA 1.167 46.238 45.100 -0.048 0.000 0.851 129 G HN 1.521 nan 8.290 nan 0.000 0.500 130 S N -0.573 115.095 115.700 -0.054 0.000 2.382 130 S HA -0.060 4.410 4.470 0.000 0.000 0.228 130 S C 2.389 176.932 174.600 -0.095 0.000 1.027 130 S CA 1.638 59.798 58.200 -0.066 0.000 0.991 130 S CB -0.119 63.039 63.200 -0.070 0.000 0.823 130 S HN 0.734 nan 8.310 nan 0.000 0.469 131 K N 0.205 120.518 120.400 -0.145 0.000 2.155 131 K HA -0.026 4.294 4.320 0.000 0.000 0.203 131 K C 2.482 179.042 176.600 -0.067 0.000 1.052 131 K CA 1.074 57.271 56.287 -0.151 0.000 0.948 131 K CB -0.385 31.945 32.500 -0.284 0.000 0.728 131 K HN 0.453 nan 8.250 nan 0.000 0.448 132 C N 1.738 121.004 119.300 -0.056 0.000 2.446 132 C HA -0.045 4.415 4.460 0.000 0.000 0.277 132 C C 2.472 177.458 174.990 -0.007 0.000 1.275 132 C CA 0.766 59.764 59.018 -0.033 0.000 1.727 132 C CB -0.994 26.700 27.740 -0.078 0.000 2.010 132 C HN 0.461 nan 8.230 nan 0.000 0.486 133 N N 1.013 119.690 118.700 -0.037 0.000 2.069 133 N HA -0.186 4.554 4.740 0.000 0.000 0.191 133 N C 1.619 177.119 175.510 -0.016 0.000 1.031 133 N CA 2.128 55.160 53.050 -0.031 0.000 0.852 133 N CB -0.850 37.619 38.487 -0.029 0.000 1.018 133 N HN 0.708 nan 8.380 nan 0.000 0.423 134 D N 0.470 120.860 120.400 -0.016 0.000 2.116 134 D HA -0.189 4.451 4.640 0.000 0.000 0.193 134 D C 1.639 177.954 176.300 0.025 0.000 0.998 134 D CA 1.325 55.324 54.000 -0.002 0.000 0.836 134 D CB 0.036 40.822 40.800 -0.024 0.000 0.951 134 D HN 0.438 nan 8.370 nan 0.000 0.449 135 Q N -0.475 119.353 119.800 0.046 0.000 2.079 135 Q HA -0.118 4.222 4.340 0.000 0.000 0.200 135 Q C 2.360 178.457 176.000 0.162 0.000 0.974 135 Q CA 0.618 56.494 55.803 0.121 0.000 0.840 135 Q CB -0.022 28.783 28.738 0.112 0.000 0.898 135 Q HN 0.250 nan 8.270 nan 0.000 0.430 136 L N 0.905 122.187 121.223 0.098 0.000 2.156 136 L HA -0.163 4.177 4.340 0.000 0.000 0.208 136 L C 2.081 178.821 176.870 -0.217 0.000 1.095 136 L CA 1.629 56.378 54.840 -0.152 0.000 0.770 136 L CB -0.238 41.684 42.059 -0.229 0.000 0.914 136 L HN 0.152 nan 8.230 nan 0.000 0.439 137 Q N -0.526 119.208 119.800 -0.110 0.000 2.124 137 Q HA -0.244 4.096 4.340 0.000 0.000 0.202 137 Q C 2.024 178.004 176.000 -0.032 0.000 0.977 137 Q CA 2.026 57.763 55.803 -0.111 0.000 0.850 137 Q CB -0.101 28.626 28.738 -0.017 0.000 0.901 137 Q HN 0.647 nan 8.270 nan 0.000 0.429 138 E N -0.295 119.946 120.200 0.068 0.000 2.106 138 E HA -0.135 4.215 4.350 0.000 0.000 0.192 138 E C 2.027 178.646 176.600 0.031 0.000 0.984 138 E CA 1.021 57.499 56.400 0.131 0.000 0.806 138 E CB 0.129 29.879 29.700 0.084 0.000 0.750 138 E HN 0.111 nan 8.360 nan 0.000 0.458 139 V N 1.091 120.950 119.914 -0.091 0.000 2.427 139 V HA -0.218 3.903 4.120 0.000 0.000 0.248 139 V C 2.049 177.994 176.094 -0.249 0.000 1.051 139 V CA 1.127 63.313 62.300 -0.190 0.000 1.048 139 V CB -0.249 31.346 31.823 -0.381 0.000 0.666 139 V HN 0.221 nan 8.190 nan 0.000 0.456 140 L N -0.734 120.299 121.223 -0.316 0.000 2.093 140 L HA -0.112 4.228 4.340 0.000 0.000 0.208 140 L C 2.419 179.145 176.870 -0.239 0.000 1.085 140 L CA 1.730 56.362 54.840 -0.347 0.000 0.755 140 L CB -1.448 40.388 42.059 -0.373 0.000 0.904 140 L HN 0.390 nan 8.230 nan 0.000 0.435 141 H N -0.724 118.275 119.070 -0.119 0.000 2.353 141 H HA -0.049 4.507 4.556 0.000 0.000 0.300 141 H C 2.094 177.388 175.328 -0.056 0.000 1.090 141 H CA 1.437 57.441 56.048 -0.073 0.000 1.327 141 H CB -0.338 29.394 29.762 -0.049 0.000 1.383 141 H HN 0.362 nan 8.280 nan 0.000 0.508 142 G N 0.470 109.310 108.800 0.068 0.000 2.448 142 G HA2 -0.150 3.810 3.960 0.000 0.000 0.219 142 G HA3 -0.150 3.810 3.960 0.000 0.000 0.219 142 G C 1.637 176.560 174.900 0.039 0.000 1.127 142 G CA 0.207 45.342 45.100 0.057 0.000 0.766 142 G HN 0.296 nan 8.290 nan 0.000 0.552 143 L N -0.288 120.891 121.223 -0.073 0.000 2.612 143 L HA 0.155 4.495 4.340 0.000 0.000 0.230 143 L C 0.682 177.464 176.870 -0.147 0.000 1.140 143 L CA -0.165 54.563 54.840 -0.187 0.000 0.896 143 L CB 0.078 41.964 42.059 -0.288 0.000 1.065 143 L HN 0.003 nan 8.230 nan 0.000 0.447 144 K N -0.233 120.131 120.400 -0.061 0.000 3.071 144 K HA -0.185 4.135 4.320 0.000 0.000 0.265 144 K C -0.020 176.464 176.600 -0.194 0.000 1.060 144 K CA 1.063 57.300 56.287 -0.083 0.000 0.767 144 K CB -1.919 30.558 32.500 -0.038 0.000 1.241 144 K HN 0.404 nan 8.250 nan 0.000 0.486 145 M N 0.291 119.802 119.600 -0.148 0.000 2.247 145 M HA 0.085 4.565 4.480 0.000 0.000 0.326 145 M C 1.002 177.224 176.300 -0.130 0.000 1.134 145 M CA 0.100 55.322 55.300 -0.129 0.000 1.136 145 M CB 0.538 33.081 32.600 -0.094 0.000 1.454 145 M HN 0.115 nan 8.290 nan 0.000 0.467 146 N N 1.423 120.066 118.700 -0.095 0.000 2.663 146 N HA 0.195 4.935 4.740 0.000 0.000 0.250 146 N C -1.315 174.148 175.510 -0.078 0.000 1.129 146 N CA -0.408 52.600 53.050 -0.071 0.000 0.995 146 N CB 0.514 38.974 38.487 -0.046 0.000 1.324 146 N HN 0.355 nan 8.380 nan 0.000 0.512 147 V N 5.718 125.547 119.914 -0.141 0.000 2.390 147 V HA -0.021 4.100 4.120 0.000 0.000 0.260 147 V C 1.612 177.670 176.094 -0.061 0.000 1.043 147 V CA -0.289 61.913 62.300 -0.163 0.000 1.047 147 V CB 0.197 31.778 31.823 -0.404 0.000 1.066 147 V HN 0.695 nan 8.190 nan 0.000 0.481 148 I N 3.692 124.244 120.570 -0.031 0.000 2.226 148 I HA 0.096 4.266 4.170 0.000 0.000 0.245 148 I C 1.331 177.451 176.117 0.006 0.000 1.100 148 I CA 1.383 62.679 61.300 -0.006 0.000 1.374 148 I CB -1.139 36.861 38.000 -0.001 0.000 1.057 148 I HN 0.813 nan 8.210 nan 0.000 0.413 149 G N -1.790 107.012 108.800 0.004 0.000 2.324 149 G HA2 0.496 4.456 3.960 0.000 0.000 0.293 149 G HA3 0.496 4.456 3.960 0.000 0.000 0.293 149 G C -0.987 173.923 174.900 0.017 0.000 1.297 149 G CA -0.182 44.928 45.100 0.016 0.000 0.853 149 G HN 0.412 nan 8.290 nan 0.000 0.535 150 G N -1.253 107.561 108.800 0.024 0.000 2.740 150 G HA2 0.690 4.650 3.960 0.000 0.000 0.296 150 G HA3 0.690 4.650 3.960 0.000 0.000 0.296 150 G C -1.380 173.536 174.900 0.028 0.000 1.439 150 G CA -0.340 44.773 45.100 0.022 0.000 1.066 150 G HN 1.214 nan 8.290 nan 0.000 0.527 151 V N 1.130 121.056 119.914 0.021 0.000 2.459 151 V HA 0.764 4.884 4.120 0.000 0.000 0.295 151 V C 0.400 176.459 176.094 -0.058 0.000 1.029 151 V CA -0.766 61.536 62.300 0.003 0.000 0.874 151 V CB 1.578 33.403 31.823 0.004 0.000 0.985 151 V HN 1.120 nan 8.190 nan 0.000 0.438 152 A N 4.728 127.515 122.820 -0.055 0.000 2.258 152 A HA 0.771 5.091 4.320 0.000 0.000 0.316 152 A C -0.654 176.858 177.584 -0.119 0.000 1.279 152 A CA -0.456 51.552 52.037 -0.049 0.000 0.876 152 A CB 0.981 19.988 19.000 0.011 0.000 1.170 152 A HN 0.681 nan 8.150 nan 0.000 0.520 153 V N 4.375 124.214 119.914 -0.124 0.000 2.328 153 V HA 0.210 4.330 4.120 0.000 0.000 0.278 153 V C 0.100 176.216 176.094 0.036 0.000 1.021 153 V CA -0.682 61.536 62.300 -0.137 0.000 0.838 153 V CB 1.141 32.851 31.823 -0.188 0.000 0.999 153 V HN 0.868 nan 8.190 nan 0.000 0.447 154 K N 6.139 126.580 120.400 0.068 0.000 2.339 154 K HA 0.554 4.874 4.320 0.000 0.000 0.286 154 K C -0.349 176.264 176.600 0.021 0.000 1.050 154 K CA -0.040 56.269 56.287 0.036 0.000 0.956 154 K CB 0.995 33.500 32.500 0.008 0.000 0.990 154 K HN 0.756 nan 8.250 nan 0.000 0.475 155 I N -0.377 120.211 120.570 0.030 0.000 2.892 155 I HA 0.492 4.662 4.170 0.000 0.000 0.306 155 I C -2.555 173.568 176.117 0.011 0.000 1.078 155 I CA -3.059 58.252 61.300 0.018 0.000 1.032 155 I CB 2.086 40.114 38.000 0.046 0.000 1.229 155 I HN 0.350 nan 8.210 nan 0.000 0.435 156 P HA 0.174 nan 4.420 nan 0.000 0.279 156 P C -0.238 177.078 177.300 0.027 0.000 1.318 156 P CA -0.082 63.020 63.100 0.005 0.000 0.819 156 P CB 1.006 32.704 31.700 -0.003 0.000 0.927 157 V N 3.390 123.328 119.914 0.040 0.000 2.673 157 V HA 0.241 4.361 4.120 0.000 0.000 0.303 157 V C 1.815 177.936 176.094 0.046 0.000 1.046 157 V CA 1.821 64.158 62.300 0.061 0.000 1.126 157 V CB -0.034 31.833 31.823 0.072 0.000 0.934 157 V HN 0.990 nan 8.190 nan 0.000 0.487 158 G N 3.914 112.744 108.800 0.050 0.000 2.213 158 G HA2 -0.220 3.740 3.960 0.000 0.000 0.236 158 G HA3 -0.220 3.740 3.960 0.000 0.000 0.236 158 G C 0.358 175.274 174.900 0.027 0.000 0.991 158 G CA 0.089 45.211 45.100 0.036 0.000 0.629 158 G HN 0.755 nan 8.290 nan 0.000 0.517 159 T N 1.923 116.493 114.554 0.026 0.000 3.029 159 T HA 0.626 4.976 4.350 0.000 0.000 0.346 159 T C 0.208 174.917 174.700 0.015 0.000 1.211 159 T CA -0.089 62.020 62.100 0.016 0.000 1.009 159 T CB 0.579 69.452 68.868 0.009 0.000 1.084 159 T HN 0.361 nan 8.240 nan 0.000 0.536 160 I N 5.833 126.413 120.570 0.017 0.000 2.378 160 I HA 0.402 4.572 4.170 0.000 0.000 0.291 160 I C -1.666 174.456 176.117 0.008 0.000 0.992 160 I CA -2.238 59.070 61.300 0.013 0.000 1.154 160 I CB 1.767 39.781 38.000 0.023 0.000 1.315 160 I HN 0.363 nan 8.210 nan 0.000 0.448 161 P HA 0.369 nan 4.420 nan 0.000 0.282 161 P C -0.626 176.669 177.300 -0.008 0.000 1.287 161 P CA -0.673 62.425 63.100 -0.003 0.000 0.792 161 P CB 0.911 32.608 31.700 -0.004 0.000 1.163 162 L N 0.637 121.849 121.223 -0.019 0.000 2.485 162 L HA 0.155 4.495 4.340 0.000 0.000 0.275 162 L C -1.767 175.093 176.870 -0.018 0.000 1.207 162 L CA -1.601 53.225 54.840 -0.024 0.000 0.855 162 L CB -0.799 41.233 42.059 -0.044 0.000 1.114 162 L HN 0.280 nan 8.230 nan 0.000 0.485 163 P HA -0.068 nan 4.420 nan 0.000 0.267 163 P C 0.468 177.759 177.300 -0.014 0.000 1.195 163 P CA 0.067 63.159 63.100 -0.013 0.000 0.773 163 P CB 0.559 32.252 31.700 -0.013 0.000 0.837 164 E N 1.324 121.518 120.200 -0.010 0.000 2.118 164 E HA -0.251 4.099 4.350 0.000 0.000 0.195 164 E C 1.319 177.913 176.600 -0.011 0.000 0.992 164 E CA 1.593 57.988 56.400 -0.008 0.000 0.804 164 E CB -0.066 29.631 29.700 -0.005 0.000 0.741 164 E HN 0.569 nan 8.360 nan 0.000 0.458 165 D N -0.201 120.191 120.400 -0.012 0.000 2.323 165 D HA -0.122 4.518 4.640 0.000 0.000 0.209 165 D C 1.701 177.989 176.300 -0.021 0.000 0.973 165 D CA 0.369 54.360 54.000 -0.014 0.000 0.874 165 D CB 0.078 40.871 40.800 -0.012 0.000 0.930 165 D HN 0.201 nan 8.370 nan 0.000 0.521 166 I N 0.662 121.217 120.570 -0.026 0.000 3.035 166 I HA -0.063 4.108 4.170 0.000 0.000 0.271 166 I C 2.348 178.433 176.117 -0.054 0.000 1.190 166 I CA 0.094 61.371 61.300 -0.038 0.000 1.472 166 I CB -0.026 37.951 38.000 -0.038 0.000 1.116 166 I HN -0.180 nan 8.210 nan 0.000 0.443 167 V N 3.181 123.068 119.914 -0.045 0.000 2.287 167 V HA -0.189 3.931 4.120 0.000 0.000 0.248 167 V C -0.248 175.820 176.094 -0.044 0.000 1.053 167 V CA 2.268 64.538 62.300 -0.050 0.000 1.027 167 V CB -2.014 29.795 31.823 -0.022 0.000 0.646 167 V HN 0.292 nan 8.190 nan 0.000 0.447 168 P HA -0.175 nan 4.420 nan 0.000 0.218 168 P C 1.295 178.581 177.300 -0.024 0.000 1.148 168 P CA 1.289 64.385 63.100 -0.006 0.000 0.822 168 P CB -0.122 31.576 31.700 -0.003 0.000 0.784 169 Q N -0.826 118.946 119.800 -0.047 0.000 2.444 169 Q HA 0.115 4.456 4.340 0.000 0.000 0.206 169 Q C 2.211 178.157 176.000 -0.091 0.000 0.948 169 Q CA 0.304 56.073 55.803 -0.057 0.000 0.946 169 Q CB -0.594 28.115 28.738 -0.049 0.000 1.027 169 Q HN 0.398 nan 8.270 nan 0.000 0.513 170 L N 0.793 121.917 121.223 -0.166 0.000 2.191 170 L HA -0.135 4.205 4.340 0.000 0.000 0.212 170 L C 2.107 178.813 176.870 -0.274 0.000 1.103 170 L CA 1.376 56.002 54.840 -0.356 0.000 0.769 170 L CB -0.498 41.083 42.059 -0.797 0.000 0.908 170 L HN 0.179 nan 8.230 nan 0.000 0.438 171 S N -0.522 115.148 115.700 -0.051 0.000 2.660 171 S HA -0.045 4.425 4.470 0.000 0.000 0.228 171 S C 1.749 176.400 174.600 0.084 0.000 0.966 171 S CA 0.480 58.790 58.200 0.184 0.000 0.940 171 S CB -0.633 62.673 63.200 0.177 0.000 0.773 171 S HN 0.327 nan 8.310 nan 0.000 0.535 172 V N -1.351 118.534 119.914 -0.049 0.000 2.759 172 V HA -0.065 4.055 4.120 0.000 0.000 0.256 172 V C 1.905 177.875 176.094 -0.206 0.000 1.080 172 V CA 1.419 63.619 62.300 -0.168 0.000 1.101 172 V CB -1.289 30.353 31.823 -0.301 0.000 0.698 172 V HN 0.664 nan 8.190 nan 0.000 0.477 173 H N 0.058 119.182 119.070 0.091 0.000 2.539 173 H HA 0.230 4.787 4.556 0.000 0.000 0.269 173 H C 1.678 177.102 175.328 0.159 0.000 0.980 173 H CA 0.605 56.728 56.048 0.125 0.000 1.152 173 H CB 0.049 29.900 29.762 0.148 0.000 1.407 173 H HN 0.448 nan 8.280 nan 0.000 0.564 174 N N 1.462 120.311 118.700 0.247 0.000 2.061 174 N HA -0.156 4.584 4.740 0.000 0.000 0.193 174 N C 1.777 177.338 175.510 0.085 0.000 1.030 174 N CA 1.243 54.385 53.050 0.153 0.000 0.856 174 N CB -0.052 38.503 38.487 0.114 0.000 1.023 174 N HN 0.547 nan 8.380 nan 0.000 0.424 175 E N 0.217 120.458 120.200 0.068 0.000 2.077 175 E HA -0.184 4.167 4.350 0.000 0.000 0.193 175 E C 1.754 178.383 176.600 0.048 0.000 0.989 175 E CA 0.822 57.248 56.400 0.043 0.000 0.800 175 E CB -0.078 29.638 29.700 0.028 0.000 0.746 175 E HN 0.509 nan 8.360 nan 0.000 0.452 176 E N 0.896 121.139 120.200 0.071 0.000 2.072 176 E HA -0.147 4.203 4.350 0.000 0.000 0.190 176 E C 2.146 178.786 176.600 0.066 0.000 0.982 176 E CA 0.528 56.971 56.400 0.071 0.000 0.803 176 E CB 0.040 29.800 29.700 0.099 0.000 0.755 176 E HN 0.188 nan 8.360 nan 0.000 0.453 177 I N 0.947 121.567 120.570 0.083 0.000 2.208 177 I HA -0.300 3.870 4.170 0.000 0.000 0.245 177 I C 2.300 178.429 176.117 0.020 0.000 1.097 177 I CA 0.973 62.304 61.300 0.052 0.000 1.363 177 I CB -0.099 37.933 38.000 0.053 0.000 1.051 177 I HN 0.215 nan 8.210 nan 0.000 0.413 178 L N -0.502 120.731 121.223 0.017 0.000 2.131 178 L HA -0.155 4.185 4.340 0.000 0.000 0.206 178 L C 2.524 179.397 176.870 0.005 0.000 1.087 178 L CA 1.040 55.881 54.840 0.001 0.000 0.767 178 L CB -0.438 41.620 42.059 -0.002 0.000 0.917 178 L HN 0.240 nan 8.230 nan 0.000 0.441 179 Q N -0.094 119.715 119.800 0.014 0.000 2.167 179 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 179 Q C 2.327 178.333 176.000 0.011 0.000 0.970 179 Q CA 1.222 57.032 55.803 0.012 0.000 0.855 179 Q CB 0.085 28.833 28.738 0.016 0.000 0.911 179 Q HN 0.491 nan 8.270 nan 0.000 0.438 180 L N -0.260 120.972 121.223 0.015 0.000 2.044 180 L HA -0.156 4.184 4.340 0.000 0.000 0.205 180 L C 2.141 179.013 176.870 0.004 0.000 1.075 180 L CA 0.810 55.657 54.840 0.012 0.000 0.747 180 L CB -0.272 41.799 42.059 0.019 0.000 0.903 180 L HN 0.273 nan 8.230 nan 0.000 0.435 181 L N -0.514 120.709 121.223 -0.000 0.000 2.093 181 L HA -0.152 4.188 4.340 0.000 0.000 0.208 181 L C 2.839 179.704 176.870 -0.010 0.000 1.085 181 L CA 1.056 55.890 54.840 -0.009 0.000 0.755 181 L CB -0.650 41.399 42.059 -0.017 0.000 0.904 181 L HN 0.222 nan 8.230 nan 0.000 0.435 182 A N -0.050 122.766 122.820 -0.007 0.000 1.873 182 A HA -0.213 4.107 4.320 0.000 0.000 0.215 182 A C 2.513 180.094 177.584 -0.004 0.000 1.186 182 A CA 1.860 53.893 52.037 -0.007 0.000 0.616 182 A CB -0.748 18.249 19.000 -0.005 0.000 0.823 182 A HN 0.467 nan 8.150 nan 0.000 0.442 183 S N -1.537 114.162 115.700 -0.001 0.000 2.474 183 S HA -0.159 4.311 4.470 0.000 0.000 0.235 183 S C 1.870 176.469 174.600 -0.001 0.000 0.997 183 S CA 1.291 59.492 58.200 0.000 0.000 0.949 183 S CB -1.048 62.154 63.200 0.003 0.000 0.766 183 S HN 0.583 nan 8.310 nan 0.000 0.517 184 C N 0.594 119.892 119.300 -0.003 0.000 2.475 184 C HA 0.415 4.875 4.460 0.000 0.000 0.279 184 C C 1.377 176.362 174.990 -0.007 0.000 1.322 184 C CA -0.519 58.496 59.018 -0.005 0.000 1.734 184 C CB -1.214 26.521 27.740 -0.008 0.000 2.005 184 C HN 0.629 nan 8.230 nan 0.000 0.495 185 I N 0.000 120.565 120.570 -0.009 0.000 2.984 185 I HA 0.000 4.170 4.170 0.000 0.000 0.288 185 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 185 I CB 0.000 37.993 38.000 -0.012 0.000 1.214 185 I HN 0.000 nan 8.210 nan 0.000 0.494