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 2zkr_1_n DATA FIRST_RESID 10 DATA SEQUENCE AYFKRYQVKF RRRREGKTDY YARKRLVIQD KNKYNTPKYR MIVRVTNRDI DATA SEQUENCE ICQIAYARIE GDMIVCARYA HELPKYGVKV GLTNYAAAYC TGLLLARRLL DATA SEQUENCE NRFGMDKIYE GQVEVTGDEY NVESIDGQPG AFTCYLDAGL ARTTTGNKVF DATA SEQUENCE GALKGAVDGG LSIPHSTKRF PGYDSESKEF XAEVHRKHIM GQNVADYMRY DATA SEQUENCE LMEEDEDAYK KQFSQYIKNS VTPDMMEEMY KKAHAAI 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.599 177.584 0.025 0.000 1.274 10 A CA 0.000 52.054 52.037 0.029 0.000 0.836 10 A CB 0.000 19.033 19.000 0.055 0.000 0.831 11 Y N 0.111 120.385 120.300 -0.044 0.000 2.128 11 Y HA 0.187 4.737 4.550 0.000 0.000 0.284 11 Y C 0.469 176.473 175.900 0.174 0.000 1.154 11 Y CA 2.613 60.719 58.100 0.011 0.000 1.149 11 Y CB -0.070 38.342 38.460 -0.081 0.000 0.976 11 Y HN 0.443 nan 8.280 nan 0.000 0.505 12 F N 1.089 121.077 119.950 0.063 0.000 2.563 12 F HA 0.281 4.808 4.527 -0.000 0.000 0.316 12 F C 0.973 176.826 175.800 0.090 0.000 1.076 12 F CA -1.620 56.415 58.000 0.059 0.000 0.921 12 F CB 0.912 40.055 39.000 0.238 0.000 1.209 12 F HN -0.128 nan 8.300 nan 0.000 0.462 13 K N 3.224 123.287 120.400 -0.562 0.000 2.063 13 K HA -0.232 4.088 4.320 -0.000 0.000 0.208 13 K C 1.672 178.201 176.600 -0.118 0.000 1.048 13 K CA 1.911 57.998 56.287 -0.333 0.000 0.928 13 K CB -0.479 31.769 32.500 -0.420 0.000 0.713 13 K HN 0.638 nan 8.250 nan 0.000 0.442 14 R N 0.512 120.993 120.500 -0.033 0.000 2.120 14 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 14 R C 0.305 176.724 176.300 0.197 0.000 1.123 14 R CA 0.496 56.722 56.100 0.210 0.000 0.975 14 R CB -1.151 29.417 30.300 0.446 0.000 0.866 14 R HN 0.334 nan 8.270 nan 0.000 0.446 15 Y N 1.987 122.451 120.300 0.275 0.000 2.802 15 Y HA -0.181 4.369 4.550 0.000 0.000 0.333 15 Y C 1.123 177.068 175.900 0.076 0.000 1.244 15 Y CA 0.494 58.704 58.100 0.183 0.000 1.558 15 Y CB 0.584 39.176 38.460 0.220 0.000 1.233 15 Y HN 0.234 nan 8.280 nan 0.000 0.547 16 Q N 4.714 124.236 119.800 -0.463 0.000 2.046 16 Q HA -0.054 4.286 4.340 -0.000 0.000 0.200 16 Q C 0.532 176.506 176.000 -0.043 0.000 0.975 16 Q CA 1.482 57.163 55.803 -0.202 0.000 0.836 16 Q CB -0.713 27.875 28.738 -0.251 0.000 0.896 16 Q HN 0.840 nan 8.270 nan 0.000 0.428 17 V N -0.156 119.827 119.914 0.116 0.000 3.673 17 V HA -0.247 3.873 4.120 -0.000 0.000 0.521 17 V C -0.456 175.626 176.094 -0.020 0.000 0.682 17 V CA 0.047 62.467 62.300 0.201 0.000 2.075 17 V CB -0.907 31.001 31.823 0.141 0.000 2.486 17 V HN 0.202 nan 8.190 nan 0.000 0.514 18 K N 4.649 125.066 120.400 0.030 0.000 2.319 18 K HA 0.633 4.953 4.320 -0.000 0.000 0.265 18 K C 0.030 176.586 176.600 -0.072 0.000 1.000 18 K CA -0.168 56.127 56.287 0.014 0.000 0.943 18 K CB 0.117 32.659 32.500 0.070 0.000 0.950 18 K HN 0.580 nan 8.250 nan 0.000 0.485 19 F N 1.651 121.592 119.950 -0.014 0.000 2.595 19 F HA -0.038 4.489 4.527 0.000 0.000 0.359 19 F C 2.065 177.908 175.800 0.070 0.000 1.147 19 F CA 0.270 58.283 58.000 0.022 0.000 1.341 19 F CB 0.387 39.388 39.000 0.001 0.000 1.104 19 F HN 0.541 nan 8.300 nan 0.000 0.603 20 R N 1.376 121.949 120.500 0.122 0.000 2.119 20 R HA -0.236 4.104 4.340 -0.000 0.000 0.246 20 R C 2.238 178.634 176.300 0.159 0.000 1.146 20 R CA 1.571 57.737 56.100 0.110 0.000 0.962 20 R CB 0.001 30.354 30.300 0.089 0.000 0.863 20 R HN 0.532 nan 8.270 nan 0.000 0.442 21 R N 0.376 121.016 120.500 0.233 0.000 2.112 21 R HA -0.188 4.152 4.340 -0.000 0.000 0.242 21 R C 2.283 178.742 176.300 0.265 0.000 1.137 21 R CA 1.772 58.017 56.100 0.241 0.000 0.944 21 R CB -0.859 29.629 30.300 0.313 0.000 0.857 21 R HN 0.383 nan 8.270 nan 0.000 0.435 22 R N 0.668 121.393 120.500 0.376 0.000 2.062 22 R HA -0.028 4.312 4.340 -0.000 0.000 0.229 22 R C 2.352 178.756 176.300 0.174 0.000 1.128 22 R CA 1.164 57.459 56.100 0.325 0.000 0.960 22 R CB -0.020 30.479 30.300 0.331 0.000 0.855 22 R HN 0.185 nan 8.270 nan 0.000 0.432 23 R N 0.341 120.923 120.500 0.136 0.000 2.083 23 R HA -0.192 4.148 4.340 -0.000 0.000 0.237 23 R C 2.209 178.551 176.300 0.070 0.000 1.137 23 R CA 1.785 57.937 56.100 0.086 0.000 0.951 23 R CB -0.486 29.850 30.300 0.061 0.000 0.851 23 R HN 0.397 nan 8.270 nan 0.000 0.434 24 E N -0.036 120.210 120.200 0.075 0.000 2.267 24 E HA -0.158 4.192 4.350 -0.000 0.000 0.197 24 E C 0.934 177.567 176.600 0.055 0.000 0.998 24 E CA 1.017 57.453 56.400 0.059 0.000 0.830 24 E CB -0.087 29.651 29.700 0.063 0.000 0.751 24 E HN 0.560 nan 8.360 nan 0.000 0.491 25 G N 0.862 109.705 108.800 0.071 0.000 2.162 25 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.260 25 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.260 25 G C 0.886 175.811 174.900 0.041 0.000 0.976 25 G CA 0.966 46.100 45.100 0.057 0.000 0.655 25 G HN 0.504 nan 8.290 nan 0.000 0.533 26 K N -0.802 119.625 120.400 0.045 0.000 2.137 26 K HA 0.175 4.495 4.320 -0.000 0.000 0.202 26 K C 0.638 177.237 176.600 -0.001 0.000 1.052 26 K CA 1.309 57.611 56.287 0.024 0.000 0.961 26 K CB 0.100 32.619 32.500 0.030 0.000 0.741 26 K HN 0.251 nan 8.250 nan 0.000 0.452 27 T N 2.048 116.595 114.554 -0.012 0.000 2.743 27 T HA 0.147 4.497 4.350 -0.000 0.000 0.292 27 T C -1.167 173.403 174.700 -0.217 0.000 0.972 27 T CA -0.666 61.360 62.100 -0.124 0.000 0.967 27 T CB 1.304 70.070 68.868 -0.171 0.000 0.926 27 T HN 0.104 nan 8.240 nan 0.000 0.459 28 D N 1.602 121.880 120.400 -0.203 0.000 2.249 28 D HA 0.190 4.830 4.640 -0.000 0.000 0.246 28 D C 0.401 176.469 176.300 -0.386 0.000 1.114 28 D CA -0.300 53.583 54.000 -0.194 0.000 0.854 28 D CB 0.949 41.726 40.800 -0.039 0.000 1.132 28 D HN 0.462 nan 8.370 nan 0.000 0.461 29 Y N 2.588 122.956 120.300 0.113 0.000 2.163 29 Y HA -0.239 4.311 4.550 0.000 0.000 0.288 29 Y C 1.857 177.856 175.900 0.166 0.000 1.136 29 Y CA 0.977 59.149 58.100 0.120 0.000 1.147 29 Y CB -0.547 37.984 38.460 0.118 0.000 0.987 29 Y HN 0.543 nan 8.280 nan 0.000 0.509 30 Y N -0.330 120.000 120.300 0.050 0.000 1.977 30 Y HA -0.409 4.141 4.550 0.000 0.000 0.264 30 Y C 2.616 178.503 175.900 -0.022 0.000 1.167 30 Y CA 1.420 59.532 58.100 0.021 0.000 1.102 30 Y CB -1.279 37.193 38.460 0.021 0.000 0.948 30 Y HN 0.105 nan 8.280 nan 0.000 0.489 31 A N 0.382 123.291 122.820 0.148 0.000 1.834 31 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 31 A C 2.150 179.727 177.584 -0.011 0.000 1.203 31 A CA 2.841 54.912 52.037 0.057 0.000 0.621 31 A CB -0.750 18.274 19.000 0.041 0.000 0.841 31 A HN 0.515 nan 8.150 nan 0.000 0.446 32 R N 0.345 120.820 120.500 -0.041 0.000 2.275 32 R HA 0.117 4.457 4.340 -0.000 0.000 0.199 32 R C 1.666 177.937 176.300 -0.049 0.000 0.989 32 R CA 1.561 57.634 56.100 -0.045 0.000 1.016 32 R CB -0.669 29.618 30.300 -0.021 0.000 0.918 32 R HN 0.564 nan 8.270 nan 0.000 0.473 33 K N 0.726 121.104 120.400 -0.036 0.000 2.063 33 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 33 K C 2.055 178.614 176.600 -0.068 0.000 1.048 33 K CA 1.590 57.858 56.287 -0.032 0.000 0.928 33 K CB -0.059 32.436 32.500 -0.009 0.000 0.713 33 K HN 0.140 nan 8.250 nan 0.000 0.442 34 R N 0.448 120.898 120.500 -0.084 0.000 2.082 34 R HA -0.087 4.253 4.340 -0.000 0.000 0.234 34 R C 2.199 178.407 176.300 -0.153 0.000 1.136 34 R CA 1.534 57.571 56.100 -0.105 0.000 0.935 34 R CB -0.546 29.702 30.300 -0.087 0.000 0.842 34 R HN 0.180 nan 8.270 nan 0.000 0.430 35 L N -0.126 120.982 121.223 -0.191 0.000 2.027 35 L HA -0.093 4.247 4.340 -0.000 0.000 0.206 35 L C 2.380 178.842 176.870 -0.679 0.000 1.074 35 L CA 1.423 56.007 54.840 -0.427 0.000 0.745 35 L CB -1.224 40.667 42.059 -0.279 0.000 0.898 35 L HN 0.112 nan 8.230 nan 0.000 0.433 36 V N -0.452 119.284 119.914 -0.296 0.000 2.594 36 V HA -0.118 4.002 4.120 -0.000 0.000 0.253 36 V C 1.447 177.472 176.094 -0.116 0.000 1.069 36 V CA 0.156 62.369 62.300 -0.146 0.000 1.082 36 V CB -0.361 31.447 31.823 -0.025 0.000 0.680 36 V HN 0.453 nan 8.190 nan 0.000 0.469 37 I N 0.570 121.082 120.570 -0.096 0.000 8.585 37 I HA -0.321 3.849 4.170 -0.000 0.000 0.126 37 I C -0.112 176.038 176.117 0.056 0.000 1.772 37 I CA 0.655 61.956 61.300 0.001 0.000 2.160 37 I CB 0.262 38.302 38.000 0.066 0.000 3.704 37 I HN 0.489 nan 8.210 nan 0.000 0.205 38 Q N 6.228 126.048 119.800 0.033 0.000 2.558 38 Q HA 0.225 4.565 4.340 -0.000 0.000 0.252 38 Q C -0.410 175.596 176.000 0.009 0.000 1.015 38 Q CA -0.691 55.147 55.803 0.058 0.000 0.720 38 Q CB 0.944 29.698 28.738 0.026 0.000 1.215 38 Q HN 0.732 nan 8.270 nan 0.000 0.500 39 D N 1.979 122.376 120.400 -0.005 0.000 2.432 39 D HA 0.073 4.713 4.640 -0.000 0.000 0.270 39 D C -0.042 176.232 176.300 -0.045 0.000 1.256 39 D CA 0.180 54.065 54.000 -0.191 0.000 1.022 39 D CB 0.511 40.906 40.800 -0.675 0.000 0.916 39 D HN 0.243 nan 8.370 nan 0.000 0.253 40 K N 0.484 120.877 120.400 -0.012 0.000 2.285 40 K HA 0.017 4.337 4.320 -0.000 0.000 0.255 40 K C -0.445 176.238 176.600 0.138 0.000 1.000 40 K CA 0.102 56.449 56.287 0.100 0.000 0.887 40 K CB -0.108 32.504 32.500 0.186 0.000 0.997 40 K HN 0.135 nan 8.250 nan 0.000 0.510 41 N N 2.317 121.069 118.700 0.087 0.000 2.359 41 N HA -0.042 4.698 4.740 -0.000 0.000 0.261 41 N C -0.605 174.951 175.510 0.076 0.000 1.267 41 N CA 0.662 53.752 53.050 0.067 0.000 0.864 41 N CB 0.189 38.702 38.487 0.044 0.000 1.063 41 N HN 0.429 nan 8.380 nan 0.000 0.474 42 K N -0.264 120.170 120.400 0.056 0.000 3.130 42 K HA -0.269 4.051 4.320 -0.000 0.000 0.282 42 K C -1.002 175.598 176.600 0.001 0.000 1.145 42 K CA 0.681 56.984 56.287 0.027 0.000 0.831 42 K CB -2.143 30.366 32.500 0.014 0.000 1.226 42 K HN 0.568 nan 8.250 nan 0.000 0.478 43 Y N 1.707 121.999 120.300 -0.013 0.000 2.539 43 Y HA 0.336 4.886 4.550 -0.000 0.000 0.352 43 Y C 0.062 175.943 175.900 -0.031 0.000 1.004 43 Y CA -0.765 57.324 58.100 -0.019 0.000 1.278 43 Y CB 0.256 38.702 38.460 -0.022 0.000 1.136 43 Y HN 0.078 nan 8.280 nan 0.000 0.528 44 N N 1.792 120.368 118.700 -0.207 0.000 2.577 44 N HA 0.316 5.056 4.740 -0.000 0.000 0.285 44 N C -1.096 174.314 175.510 -0.167 0.000 1.309 44 N CA -0.860 52.144 53.050 -0.078 0.000 0.798 44 N CB 1.292 39.734 38.487 -0.076 0.000 1.463 44 N HN 0.327 nan 8.380 nan 0.000 0.518 45 T N 2.779 117.300 114.554 -0.056 0.000 2.771 45 T HA 0.087 4.437 4.350 -0.000 0.000 0.277 45 T C -1.426 173.291 174.700 0.029 0.000 0.919 45 T CA -0.596 61.486 62.100 -0.030 0.000 1.163 45 T CB 0.374 69.171 68.868 -0.118 0.000 0.876 45 T HN 0.343 nan 8.240 nan 0.000 0.545 46 P HA -0.066 nan 4.420 nan 0.000 0.228 46 P C 0.237 177.467 177.300 -0.117 0.000 1.151 46 P CA 0.590 63.647 63.100 -0.071 0.000 0.770 46 P CB 0.279 31.929 31.700 -0.084 0.000 0.786 47 K N 0.222 120.608 120.400 -0.023 0.000 2.336 47 K HA 0.084 4.404 4.320 -0.000 0.000 0.262 47 K C 0.334 176.724 176.600 -0.349 0.000 0.992 47 K CA 0.173 56.375 56.287 -0.143 0.000 0.927 47 K CB -0.452 32.109 32.500 0.102 0.000 0.956 47 K HN 0.047 nan 8.250 nan 0.000 0.495 48 Y N 0.722 120.983 120.300 -0.065 0.000 2.330 48 Y HA 0.116 4.666 4.550 -0.000 0.000 0.341 48 Y C 0.884 176.361 175.900 -0.706 0.000 1.278 48 Y CA -0.407 57.582 58.100 -0.184 0.000 1.453 48 Y CB 0.441 38.874 38.460 -0.045 0.000 1.342 48 Y HN 0.405 nan 8.280 nan 0.000 0.590 49 R N 2.470 122.695 120.500 -0.458 0.000 2.229 49 R HA 0.418 4.758 4.340 -0.000 0.000 0.332 49 R C -0.878 175.302 176.300 -0.200 0.000 0.989 49 R CA -0.706 55.046 56.100 -0.580 0.000 0.842 49 R CB 0.249 30.454 30.300 -0.158 0.000 1.119 49 R HN 0.874 nan 8.270 nan 0.000 0.456 50 M N 4.457 123.956 119.600 -0.168 0.000 2.538 50 M HA 0.210 4.690 4.480 -0.000 0.000 0.327 50 M C -0.232 176.044 176.300 -0.040 0.000 1.545 50 M CA -0.079 55.178 55.300 -0.072 0.000 1.380 50 M CB -0.142 32.424 32.600 -0.057 0.000 1.657 50 M HN 0.675 nan 8.290 nan 0.000 0.459 51 I N 3.338 123.893 120.570 -0.026 0.000 2.363 51 I HA 0.465 4.635 4.170 -0.000 0.000 0.292 51 I C -0.344 175.759 176.117 -0.024 0.000 1.075 51 I CA -1.040 60.253 61.300 -0.011 0.000 1.333 51 I CB 0.496 38.499 38.000 0.004 0.000 1.415 51 I HN 0.591 nan 8.210 nan 0.000 0.502 52 V N 5.550 125.440 119.914 -0.040 0.000 2.370 52 V HA 0.737 4.857 4.120 -0.000 0.000 0.279 52 V C -0.060 176.002 176.094 -0.052 0.000 1.029 52 V CA -0.450 61.815 62.300 -0.059 0.000 0.870 52 V CB 0.955 32.718 31.823 -0.100 0.000 0.984 52 V HN 1.008 nan 8.190 nan 0.000 0.451 53 R N 3.411 123.885 120.500 -0.044 0.000 2.799 53 R HA 0.918 5.258 4.340 -0.000 0.000 0.270 53 R C -1.849 174.418 176.300 -0.054 0.000 1.010 53 R CA -0.831 55.246 56.100 -0.038 0.000 0.916 53 R CB 1.849 32.142 30.300 -0.012 0.000 1.228 53 R HN 0.546 nan 8.270 nan 0.000 0.469 54 V N 0.082 119.964 119.914 -0.053 0.000 2.971 54 V HA 0.581 4.701 4.120 -0.000 0.000 0.309 54 V C -0.698 175.370 176.094 -0.043 0.000 1.130 54 V CA -0.702 61.555 62.300 -0.071 0.000 0.964 54 V CB 2.553 34.324 31.823 -0.088 0.000 1.029 54 V HN 0.940 nan 8.190 nan 0.000 0.427 55 T N 2.801 117.329 114.554 -0.043 0.000 3.198 55 T HA 0.264 4.614 4.350 -0.000 0.000 0.352 55 T C 0.520 175.211 174.700 -0.015 0.000 1.197 55 T CA 0.039 62.131 62.100 -0.013 0.000 1.427 55 T CB -0.109 68.771 68.868 0.019 0.000 0.983 55 T HN 1.117 nan 8.240 nan 0.000 0.560 56 N N 1.451 120.138 118.700 -0.022 0.000 2.707 56 N HA -0.358 4.382 4.740 -0.000 0.000 0.245 56 N C 0.922 176.430 175.510 -0.002 0.000 1.103 56 N CA 1.923 54.966 53.050 -0.012 0.000 0.882 56 N CB -0.551 37.937 38.487 0.002 0.000 1.160 56 N HN 0.497 nan 8.380 nan 0.000 0.587 57 R N -1.803 118.689 120.500 -0.013 0.000 4.485 57 R HA 0.077 4.417 4.340 -0.000 0.000 0.062 57 R C -0.715 175.550 176.300 -0.058 0.000 0.733 57 R CA 0.892 56.995 56.100 0.004 0.000 1.826 57 R CB -0.634 29.689 30.300 0.038 0.000 1.459 57 R HN 0.530 nan 8.270 nan 0.000 0.422 58 D N 2.367 122.703 120.400 -0.108 0.000 2.384 58 D HA 0.483 5.123 4.640 -0.000 0.000 0.250 58 D C 0.372 176.508 176.300 -0.274 0.000 1.029 58 D CA -0.617 53.207 54.000 -0.294 0.000 0.990 58 D CB 1.456 41.985 40.800 -0.451 0.000 1.175 58 D HN 0.246 nan 8.370 nan 0.000 0.532 59 I N -2.684 117.648 120.570 -0.397 0.000 2.569 59 I HA 0.599 4.769 4.170 -0.000 0.000 0.290 59 I C -1.270 174.663 176.117 -0.307 0.000 1.088 59 I CA -1.169 59.970 61.300 -0.269 0.000 1.047 59 I CB 2.108 39.982 38.000 -0.209 0.000 1.237 59 I HN 0.405 nan 8.210 nan 0.000 0.421 60 I N 5.783 126.271 120.570 -0.137 0.000 2.533 60 I HA 0.503 4.673 4.170 -0.000 0.000 0.290 60 I C -1.180 174.926 176.117 -0.019 0.000 1.056 60 I CA -0.437 60.851 61.300 -0.021 0.000 1.057 60 I CB 1.822 39.913 38.000 0.152 0.000 1.240 60 I HN 0.900 nan 8.210 nan 0.000 0.423 61 C N 6.743 126.034 119.300 -0.014 0.000 2.358 61 C HA 0.627 5.087 4.460 -0.000 0.000 0.342 61 C C -0.450 174.538 174.990 -0.003 0.000 1.234 61 C CA -0.021 58.984 59.018 -0.021 0.000 1.969 61 C CB 1.199 28.915 27.740 -0.040 0.000 2.346 61 C HN 0.865 nan 8.230 nan 0.000 0.525 62 Q N 3.216 123.010 119.800 -0.010 0.000 2.309 62 Q HA 0.556 4.896 4.340 -0.000 0.000 0.273 62 Q C -1.628 174.362 176.000 -0.017 0.000 1.040 62 Q CA -0.645 55.154 55.803 -0.006 0.000 0.834 62 Q CB 1.797 30.540 28.738 0.009 0.000 1.345 62 Q HN 0.749 nan 8.270 nan 0.000 0.414 63 I N 3.212 123.768 120.570 -0.025 0.000 2.291 63 I HA 0.556 4.726 4.170 -0.000 0.000 0.290 63 I C -1.007 175.122 176.117 0.020 0.000 1.050 63 I CA -0.084 61.201 61.300 -0.024 0.000 1.245 63 I CB 0.705 38.663 38.000 -0.070 0.000 1.405 63 I HN 0.634 nan 8.210 nan 0.000 0.478 64 A N 6.667 129.518 122.820 0.052 0.000 2.306 64 A HA 0.549 4.869 4.320 -0.000 0.000 0.314 64 A C -1.300 176.410 177.584 0.210 0.000 1.164 64 A CA -0.387 51.710 52.037 0.100 0.000 0.822 64 A CB 0.433 19.467 19.000 0.056 0.000 1.130 64 A HN 0.692 nan 8.150 nan 0.000 0.496 65 Y N 1.386 121.772 120.300 0.143 0.000 2.567 65 Y HA 0.511 5.061 4.550 -0.000 0.000 0.333 65 Y C 1.189 177.152 175.900 0.105 0.000 1.106 65 Y CA -0.085 58.127 58.100 0.188 0.000 1.157 65 Y CB 1.666 40.281 38.460 0.258 0.000 1.277 65 Y HN 0.801 nan 8.280 nan 0.000 0.490 66 A N 3.304 125.489 122.820 -1.059 0.000 1.849 66 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 66 A C 0.880 178.367 177.584 -0.163 0.000 1.202 66 A CA 1.496 53.193 52.037 -0.567 0.000 0.629 66 A CB -0.828 17.759 19.000 -0.689 0.000 0.834 66 A HN 0.855 nan 8.150 nan 0.000 0.447 67 R N -1.577 118.952 120.500 0.048 0.000 1.711 67 R HA -0.185 4.155 4.340 -0.000 0.000 0.305 67 R C 0.515 176.863 176.300 0.080 0.000 1.357 67 R CA 0.665 56.874 56.100 0.182 0.000 1.372 67 R CB -0.612 29.808 30.300 0.199 0.000 3.682 67 R HN 0.620 nan 8.270 nan 0.000 0.359 68 I N 3.084 123.706 120.570 0.085 0.000 2.142 68 I HA -0.270 3.900 4.170 -0.000 0.000 0.240 68 I C 1.883 178.023 176.117 0.037 0.000 1.078 68 I CA 2.044 63.374 61.300 0.050 0.000 1.343 68 I CB -0.086 37.944 38.000 0.050 0.000 1.046 68 I HN 0.778 nan 8.210 nan 0.000 0.405 69 E N 0.359 120.585 120.200 0.043 0.000 2.051 69 E HA -0.048 4.302 4.350 -0.000 0.000 0.192 69 E C 0.973 177.593 176.600 0.034 0.000 0.991 69 E CA 1.037 57.458 56.400 0.035 0.000 0.799 69 E CB -0.126 29.597 29.700 0.037 0.000 0.748 69 E HN 0.685 nan 8.360 nan 0.000 0.449 70 G N -0.288 108.536 108.800 0.041 0.000 2.753 70 G HA2 0.161 4.121 3.960 -0.000 0.000 0.303 70 G HA3 0.161 4.121 3.960 -0.000 0.000 0.303 70 G C -1.458 173.468 174.900 0.043 0.000 1.242 70 G CA -0.710 44.413 45.100 0.038 0.000 0.810 70 G HN -0.124 nan 8.290 nan 0.000 0.515 71 D N 0.301 120.725 120.400 0.041 0.000 2.358 71 D HA 0.480 5.120 4.640 -0.000 0.000 0.244 71 D C 0.292 176.644 176.300 0.085 0.000 1.163 71 D CA 0.426 54.458 54.000 0.052 0.000 0.945 71 D CB 1.072 41.894 40.800 0.037 0.000 1.152 71 D HN 0.163 nan 8.370 nan 0.000 0.451 72 M N 0.506 120.188 119.600 0.136 0.000 2.578 72 M HA 0.441 4.921 4.480 -0.000 0.000 0.321 72 M C -0.308 176.057 176.300 0.110 0.000 1.182 72 M CA -0.738 54.640 55.300 0.129 0.000 0.965 72 M CB 1.821 34.526 32.600 0.175 0.000 1.694 72 M HN 0.080 nan 8.290 nan 0.000 0.461 73 I N 1.685 122.293 120.570 0.062 0.000 2.371 73 I HA 0.126 4.296 4.170 -0.000 0.000 0.282 73 I C 0.814 176.935 176.117 0.007 0.000 1.031 73 I CA -0.297 61.023 61.300 0.035 0.000 1.180 73 I CB 1.470 39.480 38.000 0.016 0.000 1.336 73 I HN 0.581 nan 8.210 nan 0.000 0.467 74 V N 6.277 126.181 119.914 -0.016 0.000 2.295 74 V HA -0.137 3.983 4.120 -0.000 0.000 0.246 74 V C 0.637 176.686 176.094 -0.074 0.000 1.049 74 V CA 1.764 64.018 62.300 -0.076 0.000 1.024 74 V CB 0.249 31.961 31.823 -0.185 0.000 0.648 74 V HN 0.855 nan 8.190 nan 0.000 0.447 75 C N -0.908 118.348 119.300 -0.073 0.000 3.171 75 C HA 0.919 5.379 4.460 -0.000 0.000 0.308 75 C C -0.157 174.809 174.990 -0.040 0.000 1.334 75 C CA -0.440 58.542 59.018 -0.060 0.000 1.473 75 C CB 1.039 28.733 27.740 -0.077 0.000 1.866 75 C HN 0.841 nan 8.230 nan 0.000 0.465 76 A N 1.369 124.172 122.820 -0.029 0.000 2.590 76 A HA 0.852 5.172 4.320 -0.000 0.000 0.296 76 A C -1.614 175.972 177.584 0.003 0.000 1.050 76 A CA -0.503 51.528 52.037 -0.010 0.000 0.697 76 A CB 1.209 20.210 19.000 0.002 0.000 1.277 76 A HN 0.839 nan 8.150 nan 0.000 0.411 77 R N 0.767 121.281 120.500 0.023 0.000 2.480 77 R HA 0.642 4.982 4.340 -0.000 0.000 0.306 77 R C -1.699 174.673 176.300 0.120 0.000 0.958 77 R CA -0.460 55.672 56.100 0.052 0.000 0.861 77 R CB 0.735 31.044 30.300 0.014 0.000 1.171 77 R HN 0.814 nan 8.270 nan 0.000 0.445 78 Y N 2.907 123.211 120.300 0.006 0.000 2.354 78 Y HA 0.379 4.929 4.550 0.000 0.000 0.322 78 Y C 1.233 177.144 175.900 0.019 0.000 1.253 78 Y CA 0.447 58.559 58.100 0.020 0.000 1.272 78 Y CB 1.633 40.128 38.460 0.058 0.000 1.255 78 Y HN 0.852 nan 8.280 nan 0.000 0.500 79 A N 2.320 124.969 122.820 -0.285 0.000 2.104 79 A HA -0.337 3.983 4.320 -0.000 0.000 0.223 79 A C 1.913 179.546 177.584 0.081 0.000 1.164 79 A CA 2.441 54.383 52.037 -0.159 0.000 0.659 79 A CB -1.330 17.486 19.000 -0.308 0.000 0.808 79 A HN 1.036 nan 8.150 nan 0.000 0.465 80 H N -0.266 119.003 119.070 0.332 0.000 2.352 80 H HA -0.150 4.406 4.556 0.000 0.000 0.299 80 H C 1.984 177.364 175.328 0.087 0.000 1.097 80 H CA 2.011 58.218 56.048 0.264 0.000 1.311 80 H CB -0.096 29.788 29.762 0.204 0.000 1.377 80 H HN 0.669 nan 8.280 nan 0.000 0.504 81 E N -0.278 120.026 120.200 0.172 0.000 2.338 81 E HA -0.144 4.206 4.350 -0.000 0.000 0.197 81 E C 2.081 178.625 176.600 -0.093 0.000 1.007 81 E CA 0.514 56.917 56.400 0.004 0.000 0.849 81 E CB -0.110 29.618 29.700 0.047 0.000 0.774 81 E HN 0.419 nan 8.360 nan 0.000 0.506 82 L N 1.751 122.955 121.223 -0.032 0.000 2.011 82 L HA -0.225 4.114 4.340 -0.000 0.000 0.225 82 L C -1.006 175.857 176.870 -0.012 0.000 1.084 82 L CA 2.494 57.336 54.840 0.004 0.000 0.791 82 L CB -1.319 40.720 42.059 -0.033 0.000 0.898 82 L HN 0.152 nan 8.230 nan 0.000 0.440 83 P HA -0.232 nan 4.420 nan 0.000 0.218 83 P C 1.269 178.489 177.300 -0.134 0.000 1.147 83 P CA 1.742 64.779 63.100 -0.105 0.000 0.827 83 P CB -0.206 31.391 31.700 -0.172 0.000 0.778 84 K N -1.731 118.519 120.400 -0.249 0.000 2.218 84 K HA -0.175 4.145 4.320 -0.000 0.000 0.205 84 K C 1.855 178.256 176.600 -0.332 0.000 1.046 84 K CA 1.432 57.498 56.287 -0.368 0.000 0.933 84 K CB -0.477 31.668 32.500 -0.592 0.000 0.728 84 K HN 0.377 nan 8.250 nan 0.000 0.454 85 Y N -0.413 119.837 120.300 -0.084 0.000 2.503 85 Y HA 0.140 4.690 4.550 0.000 0.000 0.278 85 Y C 0.882 176.738 175.900 -0.073 0.000 1.111 85 Y CA -0.170 57.877 58.100 -0.089 0.000 1.270 85 Y CB 1.045 39.447 38.460 -0.097 0.000 1.063 85 Y HN 0.094 nan 8.280 nan 0.000 0.548 86 G N 1.026 109.884 108.800 0.096 0.000 3.152 86 G HA2 0.185 4.145 3.960 -0.000 0.000 0.666 86 G HA3 0.185 4.145 3.960 -0.000 0.000 0.666 86 G C -1.186 173.734 174.900 0.033 0.000 1.205 86 G CA -0.536 44.583 45.100 0.032 0.000 1.178 86 G HN 0.476 nan 8.290 nan 0.000 0.510 87 V N -1.359 118.568 119.914 0.021 0.000 3.147 87 V HA 0.959 5.079 4.120 -0.000 0.000 0.306 87 V C -0.235 175.873 176.094 0.022 0.000 1.209 87 V CA -1.226 61.095 62.300 0.035 0.000 1.023 87 V CB 2.366 34.232 31.823 0.073 0.000 1.059 87 V HN 0.979 nan 8.190 nan 0.000 0.435 88 K N 1.516 121.929 120.400 0.021 0.000 3.200 88 K HA 0.694 5.014 4.320 -0.000 0.000 0.179 88 K C -1.577 174.939 176.600 -0.141 0.000 1.153 88 K CA -0.060 56.237 56.287 0.016 0.000 0.836 88 K CB 1.632 34.184 32.500 0.086 0.000 1.051 88 K HN 0.856 nan 8.250 nan 0.000 0.594 89 V N -0.365 119.355 119.914 -0.323 0.000 3.119 89 V HA 0.688 4.808 4.120 -0.000 0.000 0.311 89 V C -0.138 175.509 176.094 -0.745 0.000 1.259 89 V CA -0.445 61.218 62.300 -1.062 0.000 1.067 89 V CB 1.760 33.126 31.823 -0.761 0.000 1.123 89 V HN 0.538 nan 8.190 nan 0.000 0.463 90 G N 1.199 109.450 108.800 -0.915 0.000 2.187 90 G HA2 0.104 4.064 3.960 -0.000 0.000 0.239 90 G HA3 0.104 4.064 3.960 -0.000 0.000 0.239 90 G C 0.467 175.292 174.900 -0.125 0.000 1.200 90 G CA 0.198 45.178 45.100 -0.200 0.000 0.888 90 G HN 0.692 nan 8.290 nan 0.000 0.482 91 L N 2.578 123.778 121.223 -0.039 0.000 2.375 91 L HA 0.029 4.369 4.340 -0.000 0.000 0.215 91 L C 2.446 179.252 176.870 -0.106 0.000 1.108 91 L CA 1.539 56.326 54.840 -0.089 0.000 0.830 91 L CB -0.712 41.326 42.059 -0.036 0.000 0.959 91 L HN 0.604 nan 8.230 nan 0.000 0.457 92 T N 0.498 115.026 114.554 -0.043 0.000 3.014 92 T HA -0.020 4.330 4.350 -0.000 0.000 0.263 92 T C 0.829 175.463 174.700 -0.109 0.000 1.078 92 T CA 0.294 62.357 62.100 -0.061 0.000 1.135 92 T CB -0.282 68.589 68.868 0.004 0.000 0.895 92 T HN 0.507 nan 8.240 nan 0.000 0.480 93 N N 0.253 118.914 118.700 -0.066 0.000 2.327 93 N HA 0.112 4.852 4.740 -0.000 0.000 0.257 93 N C 0.460 175.892 175.510 -0.130 0.000 1.281 93 N CA -0.416 52.593 53.050 -0.068 0.000 0.942 93 N CB 0.018 38.567 38.487 0.102 0.000 1.199 93 N HN 0.011 nan 8.380 nan 0.000 0.532 94 Y N -1.331 118.972 120.300 0.006 0.000 2.114 94 Y HA -0.049 4.501 4.550 0.000 0.000 0.284 94 Y C 2.605 178.505 175.900 -0.000 0.000 1.143 94 Y CA 1.903 59.998 58.100 -0.009 0.000 1.135 94 Y CB -0.966 37.462 38.460 -0.053 0.000 0.980 94 Y HN 0.694 nan 8.280 nan 0.000 0.499 95 A N 0.345 123.255 122.820 0.151 0.000 1.940 95 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 95 A C 2.452 180.239 177.584 0.338 0.000 1.176 95 A CA 1.932 54.047 52.037 0.131 0.000 0.631 95 A CB -1.334 17.667 19.000 0.002 0.000 0.814 95 A HN 0.445 nan 8.150 nan 0.000 0.446 96 A N 0.078 122.909 122.820 0.019 0.000 1.859 96 A HA 0.049 4.369 4.320 -0.000 0.000 0.217 96 A C 2.580 180.124 177.584 -0.067 0.000 1.198 96 A CA 2.676 54.563 52.037 -0.251 0.000 0.629 96 A CB -1.338 17.505 19.000 -0.262 0.000 0.830 96 A HN 1.229 nan 8.150 nan 0.000 0.446 97 A N -1.406 121.399 122.820 -0.025 0.000 1.884 97 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 97 A C 2.167 179.801 177.584 0.084 0.000 1.197 97 A CA 2.103 54.138 52.037 -0.004 0.000 0.637 97 A CB -1.089 17.895 19.000 -0.027 0.000 0.827 97 A HN 0.807 nan 8.150 nan 0.000 0.450 98 Y N -0.304 120.030 120.300 0.058 0.000 2.036 98 Y HA -0.311 4.239 4.550 -0.000 0.000 0.273 98 Y C 2.854 178.849 175.900 0.158 0.000 1.135 98 Y CA 1.722 59.895 58.100 0.122 0.000 1.106 98 Y CB -1.143 37.413 38.460 0.160 0.000 0.976 98 Y HN 0.401 nan 8.280 nan 0.000 0.483 99 C N 0.201 119.709 119.300 0.347 0.000 2.396 99 C HA -0.245 4.215 4.460 -0.000 0.000 0.277 99 C C 2.668 177.675 174.990 0.029 0.000 1.231 99 C CA 2.155 61.281 59.018 0.180 0.000 1.775 99 C CB -1.508 26.416 27.740 0.306 0.000 2.036 99 C HN 0.791 nan 8.230 nan 0.000 0.484 100 T N -0.151 114.405 114.554 0.002 0.000 2.595 100 T HA -0.095 4.255 4.350 -0.000 0.000 0.264 100 T C 1.914 176.582 174.700 -0.053 0.000 1.058 100 T CA 1.937 64.021 62.100 -0.027 0.000 1.166 100 T CB -1.003 67.826 68.868 -0.065 0.000 0.863 100 T HN 0.692 nan 8.240 nan 0.000 0.415 101 G N 1.393 110.136 108.800 -0.094 0.000 2.513 101 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.219 101 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.219 101 G C 1.471 176.272 174.900 -0.166 0.000 1.160 101 G CA 1.003 46.026 45.100 -0.129 0.000 0.767 101 G HN 0.376 nan 8.290 nan 0.000 0.571 102 L N -0.082 120.986 121.223 -0.259 0.000 2.017 102 L HA 0.024 4.364 4.340 -0.000 0.000 0.208 102 L C 2.761 179.589 176.870 -0.071 0.000 1.073 102 L CA 1.086 55.784 54.840 -0.236 0.000 0.745 102 L CB -0.683 41.172 42.059 -0.340 0.000 0.894 102 L HN 0.224 nan 8.230 nan 0.000 0.432 103 L N -0.547 120.705 121.223 0.049 0.000 1.994 103 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 103 L C 2.560 179.441 176.870 0.019 0.000 1.071 103 L CA 1.470 56.406 54.840 0.160 0.000 0.745 103 L CB -0.290 41.884 42.059 0.192 0.000 0.892 103 L HN 0.345 nan 8.230 nan 0.000 0.431 104 L N -0.494 120.720 121.223 -0.015 0.000 2.051 104 L HA -0.235 4.105 4.340 -0.000 0.000 0.214 104 L C 2.479 179.320 176.870 -0.049 0.000 1.076 104 L CA 1.883 56.702 54.840 -0.035 0.000 0.758 104 L CB -0.712 41.325 42.059 -0.036 0.000 0.890 104 L HN 0.234 nan 8.230 nan 0.000 0.433 105 A N 0.380 123.165 122.820 -0.058 0.000 1.877 105 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 105 A C 2.377 179.929 177.584 -0.054 0.000 1.186 105 A CA 1.770 53.764 52.037 -0.071 0.000 0.620 105 A CB -0.622 18.322 19.000 -0.094 0.000 0.822 105 A HN 0.563 nan 8.150 nan 0.000 0.443 106 R N -0.264 120.218 120.500 -0.029 0.000 2.094 106 R HA -0.206 4.134 4.340 -0.000 0.000 0.239 106 R C 2.496 178.793 176.300 -0.004 0.000 1.137 106 R CA 1.934 58.032 56.100 -0.004 0.000 0.943 106 R CB -0.463 29.863 30.300 0.044 0.000 0.850 106 R HN 0.780 nan 8.270 nan 0.000 0.433 107 R N 0.981 121.469 120.500 -0.019 0.000 2.115 107 R HA -0.048 4.292 4.340 -0.000 0.000 0.230 107 R C 2.339 178.612 176.300 -0.044 0.000 1.111 107 R CA 1.014 57.096 56.100 -0.030 0.000 0.976 107 R CB -0.777 29.495 30.300 -0.047 0.000 0.870 107 R HN 0.220 nan 8.270 nan 0.000 0.445 108 L N 1.363 122.549 121.223 -0.062 0.000 1.971 108 L HA -0.225 4.115 4.340 -0.000 0.000 0.215 108 L C 2.377 179.197 176.870 -0.084 0.000 1.072 108 L CA 1.687 56.470 54.840 -0.095 0.000 0.758 108 L CB -0.306 41.691 42.059 -0.104 0.000 0.889 108 L HN 0.281 nan 8.230 nan 0.000 0.433 109 L N -0.739 120.452 121.223 -0.053 0.000 1.989 109 L HA -0.276 4.064 4.340 -0.000 0.000 0.211 109 L C 1.895 178.772 176.870 0.011 0.000 1.071 109 L CA 1.364 56.194 54.840 -0.017 0.000 0.749 109 L CB -1.246 40.816 42.059 0.005 0.000 0.890 109 L HN 0.602 nan 8.230 nan 0.000 0.431 110 N N 0.815 119.531 118.700 0.027 0.000 1.021 110 N HA -0.434 4.306 4.740 -0.000 0.000 0.136 110 N C 1.002 176.564 175.510 0.087 0.000 0.501 110 N CA 2.322 55.412 53.050 0.066 0.000 0.839 110 N CB -0.302 38.202 38.487 0.029 0.000 1.455 110 N HN 0.286 nan 8.380 nan 0.000 0.638 111 R N -0.418 120.118 120.500 0.060 0.000 3.722 111 R HA -0.238 4.102 4.340 -0.000 0.000 0.284 111 R C -0.586 175.729 176.300 0.026 0.000 1.165 111 R CA 0.885 57.006 56.100 0.034 0.000 0.779 111 R CB -2.138 28.169 30.300 0.013 0.000 1.179 111 R HN 0.330 nan 8.270 nan 0.000 0.491 112 F N 0.231 120.181 119.950 0.000 0.000 2.484 112 F HA 0.436 4.963 4.527 -0.000 0.000 0.360 112 F C 1.116 176.920 175.800 0.007 0.000 1.101 112 F CA 1.846 59.849 58.000 0.004 0.000 1.251 112 F CB 1.111 40.113 39.000 0.002 0.000 1.132 112 F HN 0.316 nan 8.300 nan 0.000 0.570 113 G N 5.169 113.500 108.800 -0.781 0.000 2.357 113 G HA2 0.076 4.036 3.960 -0.000 0.000 0.289 113 G HA3 0.076 4.036 3.960 -0.000 0.000 0.289 113 G C -1.777 172.905 174.900 -0.363 0.000 1.302 113 G CA -0.854 44.030 45.100 -0.360 0.000 0.936 113 G HN 0.779 nan 8.290 nan 0.000 0.513 114 M N 0.925 120.417 119.600 -0.179 0.000 2.233 114 M HA 0.450 4.930 4.480 -0.000 0.000 0.355 114 M C -0.192 176.056 176.300 -0.086 0.000 1.191 114 M CA -0.607 54.613 55.300 -0.132 0.000 1.101 114 M CB 1.085 33.635 32.600 -0.084 0.000 1.592 114 M HN 0.624 nan 8.290 nan 0.000 0.461 115 D N 4.419 124.773 120.400 -0.076 0.000 2.487 115 D HA 0.058 4.698 4.640 -0.000 0.000 0.243 115 D C -0.814 175.463 176.300 -0.039 0.000 1.154 115 D CA 0.875 54.851 54.000 -0.040 0.000 0.876 115 D CB 0.617 41.395 40.800 -0.037 0.000 1.161 115 D HN 0.473 nan 8.370 nan 0.000 0.478 116 K N 2.598 122.988 120.400 -0.017 0.000 2.139 116 K HA 0.485 4.805 4.320 -0.000 0.000 0.243 116 K C -0.312 176.209 176.600 -0.131 0.000 0.983 116 K CA -1.205 55.024 56.287 -0.098 0.000 0.890 116 K CB 1.588 34.011 32.500 -0.128 0.000 1.090 116 K HN 0.368 nan 8.250 nan 0.000 0.445 117 I N 1.545 121.958 120.570 -0.262 0.000 2.385 117 I HA 0.236 4.406 4.170 -0.000 0.000 0.294 117 I C -1.352 174.448 176.117 -0.529 0.000 0.988 117 I CA -0.186 60.973 61.300 -0.234 0.000 1.265 117 I CB 0.441 38.350 38.000 -0.152 0.000 1.388 117 I HN 0.369 nan 8.210 nan 0.000 0.480 118 Y N 3.966 124.245 120.300 -0.035 0.000 2.524 118 Y HA 0.466 5.016 4.550 0.000 0.000 0.344 118 Y C -0.222 175.659 175.900 -0.032 0.000 1.012 118 Y CA -1.014 57.065 58.100 -0.036 0.000 1.068 118 Y CB 1.106 39.538 38.460 -0.047 0.000 1.249 118 Y HN 0.585 nan 8.280 nan 0.000 0.468 119 E N 0.747 121.013 120.200 0.110 0.000 2.414 119 E HA 0.445 4.795 4.350 -0.000 0.000 0.263 119 E C 0.353 176.987 176.600 0.057 0.000 1.000 119 E CA 0.258 56.693 56.400 0.058 0.000 0.914 119 E CB 0.232 29.957 29.700 0.042 0.000 0.948 119 E HN 0.932 nan 8.360 nan 0.000 0.444 120 G N 2.101 110.919 108.800 0.030 0.000 2.750 120 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.686 120 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.686 120 G C -0.812 174.103 174.900 0.025 0.000 1.395 120 G CA -0.234 44.878 45.100 0.019 0.000 0.918 120 G HN 0.944 nan 8.290 nan 0.000 0.594 121 Q N 0.274 120.081 119.800 0.011 0.000 2.257 121 Q HA 0.802 5.142 4.340 -0.000 0.000 0.262 121 Q C 0.171 176.167 176.000 -0.006 0.000 0.997 121 Q CA -0.411 55.397 55.803 0.009 0.000 0.873 121 Q CB 1.986 30.726 28.738 0.004 0.000 1.312 121 Q HN 2.072 nan 8.270 nan 0.000 0.450 122 V N -1.554 118.353 119.914 -0.011 0.000 3.141 122 V HA 0.396 4.516 4.120 -0.000 0.000 0.312 122 V C 1.063 177.146 176.094 -0.018 0.000 1.157 122 V CA -0.604 61.681 62.300 -0.024 0.000 1.041 122 V CB 1.703 33.498 31.823 -0.047 0.000 1.071 122 V HN 0.998 nan 8.190 nan 0.000 0.441 123 E N 0.370 120.558 120.200 -0.019 0.000 2.118 123 E HA -0.069 4.281 4.350 -0.000 0.000 0.195 123 E C 0.545 177.136 176.600 -0.014 0.000 0.992 123 E CA 1.104 57.495 56.400 -0.014 0.000 0.804 123 E CB 0.140 29.833 29.700 -0.012 0.000 0.741 123 E HN 0.666 nan 8.360 nan 0.000 0.458 124 V N 1.420 121.318 119.914 -0.025 0.000 2.872 124 V HA -0.113 4.007 4.120 -0.000 0.000 0.307 124 V C 1.552 177.633 176.094 -0.022 0.000 1.072 124 V CA 0.639 62.921 62.300 -0.030 0.000 1.148 124 V CB 1.346 33.134 31.823 -0.058 0.000 0.954 124 V HN 0.301 nan 8.190 nan 0.000 0.490 125 T N 3.211 117.757 114.554 -0.013 0.000 2.643 125 T HA -0.027 4.323 4.350 -0.000 0.000 0.264 125 T C 1.148 175.861 174.700 0.022 0.000 1.045 125 T CA 1.344 63.446 62.100 0.004 0.000 1.155 125 T CB -0.337 68.531 68.868 -0.000 0.000 0.863 125 T HN 0.955 nan 8.240 nan 0.000 0.420 126 G N 1.627 110.417 108.800 -0.016 0.000 2.684 126 G HA2 0.159 4.119 3.960 -0.000 0.000 0.255 126 G HA3 0.159 4.119 3.960 -0.000 0.000 0.255 126 G C 0.791 175.582 174.900 -0.183 0.000 1.219 126 G CA 0.130 45.172 45.100 -0.097 0.000 0.901 126 G HN 0.440 nan 8.290 nan 0.000 0.548 127 D N -0.396 119.786 120.400 -0.364 0.000 2.116 127 D HA -0.128 4.512 4.640 -0.000 0.000 0.193 127 D C 0.810 176.928 176.300 -0.302 0.000 0.998 127 D CA 1.337 55.145 54.000 -0.320 0.000 0.836 127 D CB -0.386 40.159 40.800 -0.425 0.000 0.951 127 D HN 0.554 nan 8.370 nan 0.000 0.449 128 E N -1.699 118.272 120.200 -0.382 0.000 9.128 128 E HA -0.250 4.101 4.350 -0.000 0.000 0.466 128 E C -1.463 174.792 176.600 -0.575 0.000 1.362 128 E CA 0.417 56.596 56.400 -0.367 0.000 2.366 128 E CB -0.859 28.741 29.700 -0.166 0.000 1.025 128 E HN 0.358 nan 8.360 nan 0.000 0.333 129 Y N 1.437 121.697 120.300 -0.066 0.000 2.383 129 Y HA 0.243 4.793 4.550 0.000 0.000 0.344 129 Y C 1.122 176.995 175.900 -0.045 0.000 0.986 129 Y CA -0.243 57.826 58.100 -0.052 0.000 1.175 129 Y CB 0.841 39.274 38.460 -0.046 0.000 1.152 129 Y HN 0.359 nan 8.280 nan 0.000 0.511 130 N N 3.919 122.647 118.700 0.047 0.000 2.498 130 N HA 0.089 4.829 4.740 -0.000 0.000 0.277 130 N C -1.231 174.309 175.510 0.049 0.000 1.208 130 N CA 0.082 53.148 53.050 0.028 0.000 1.029 130 N CB 0.295 38.784 38.487 0.003 0.000 1.403 130 N HN 0.446 nan 8.380 nan 0.000 0.500 131 V N 2.915 122.858 119.914 0.048 0.000 2.547 131 V HA 0.295 4.415 4.120 -0.000 0.000 0.299 131 V C 0.356 176.453 176.094 0.005 0.000 1.040 131 V CA -0.176 62.141 62.300 0.029 0.000 0.913 131 V CB 1.217 33.057 31.823 0.028 0.000 0.992 131 V HN 0.905 nan 8.190 nan 0.000 0.449 132 E N 3.219 123.423 120.200 0.008 0.000 4.014 132 E HA -0.187 4.163 4.350 -0.000 0.000 0.209 132 E C 0.065 176.661 176.600 -0.006 0.000 1.457 132 E CA 0.829 57.232 56.400 0.005 0.000 2.314 132 E CB -0.994 28.702 29.700 -0.007 0.000 2.109 132 E HN 0.871 nan 8.360 nan 0.000 0.486 133 S N -0.185 115.505 115.700 -0.017 0.000 2.598 133 S HA 0.048 4.518 4.470 -0.000 0.000 0.256 133 S C 1.582 176.147 174.600 -0.059 0.000 1.350 133 S CA -0.142 58.041 58.200 -0.028 0.000 0.984 133 S CB 0.169 63.360 63.200 -0.015 0.000 0.930 133 S HN 0.410 nan 8.310 nan 0.000 0.577 134 I N 1.409 121.958 120.570 -0.036 0.000 2.194 134 I HA -0.170 4.000 4.170 -0.000 0.000 0.246 134 I C 1.075 177.169 176.117 -0.038 0.000 1.093 134 I CA 1.060 62.345 61.300 -0.025 0.000 1.355 134 I CB -2.076 35.924 38.000 0.001 0.000 1.046 134 I HN 0.736 nan 8.210 nan 0.000 0.413 135 D N 0.540 120.904 120.400 -0.061 0.000 2.478 135 D HA 0.319 4.959 4.640 -0.000 0.000 0.234 135 D C 0.819 177.009 176.300 -0.182 0.000 1.154 135 D CA 0.746 54.702 54.000 -0.075 0.000 0.874 135 D CB 0.887 41.607 40.800 -0.134 0.000 1.198 135 D HN 0.362 nan 8.370 nan 0.000 0.455 136 G N 0.844 109.550 108.800 -0.157 0.000 2.556 136 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.114 136 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.114 136 G C -0.347 174.488 174.900 -0.107 0.000 0.956 136 G CA -0.527 44.498 45.100 -0.126 0.000 1.263 136 G HN 0.516 nan 8.290 nan 0.000 0.486 137 Q N 1.466 121.222 119.800 -0.074 0.000 2.700 137 Q HA 0.289 4.629 4.340 -0.000 0.000 0.232 137 Q C -1.948 173.991 176.000 -0.102 0.000 1.110 137 Q CA -0.782 54.982 55.803 -0.066 0.000 1.026 137 Q CB -0.162 28.556 28.738 -0.033 0.000 1.311 137 Q HN 0.191 nan 8.270 nan 0.000 0.583 138 P HA -0.014 nan 4.420 nan 0.000 0.272 138 P C 0.318 177.579 177.300 -0.065 0.000 1.243 138 P CA 1.038 64.086 63.100 -0.087 0.000 0.803 138 P CB 0.167 31.839 31.700 -0.047 0.000 0.974 139 G N -1.976 106.796 108.800 -0.047 0.000 2.176 139 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.232 139 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.232 139 G C 0.342 175.251 174.900 0.014 0.000 0.986 139 G CA -0.058 45.042 45.100 0.000 0.000 0.643 139 G HN 0.796 nan 8.290 nan 0.000 0.522 140 A N -0.119 122.640 122.820 -0.101 0.000 2.522 140 A HA 0.586 4.906 4.320 -0.000 0.000 0.256 140 A C 0.827 178.452 177.584 0.068 0.000 1.086 140 A CA 0.951 52.926 52.037 -0.103 0.000 0.763 140 A CB 0.027 18.592 19.000 -0.727 0.000 1.024 140 A HN 1.150 nan 8.150 nan 0.000 0.502 141 F N 2.839 122.862 119.950 0.122 0.000 2.219 141 F HA 0.114 4.641 4.527 -0.000 0.000 0.294 141 F C 1.311 177.178 175.800 0.112 0.000 1.086 141 F CA 1.872 59.931 58.000 0.098 0.000 1.330 141 F CB 0.231 39.288 39.000 0.095 0.000 1.047 141 F HN 0.526 nan 8.300 nan 0.000 0.495 142 T N 0.115 114.789 114.554 0.199 0.000 2.916 142 T HA 0.619 4.969 4.350 -0.000 0.000 0.292 142 T C -1.209 173.591 174.700 0.166 0.000 1.055 142 T CA -0.606 61.587 62.100 0.156 0.000 1.009 142 T CB 0.822 69.891 68.868 0.334 0.000 1.118 142 T HN 0.163 nan 8.240 nan 0.000 0.497 143 C N 2.044 121.389 119.300 0.075 0.000 3.285 143 C HA 0.828 5.288 4.460 -0.000 0.000 0.320 143 C C -1.598 173.387 174.990 -0.009 0.000 1.411 143 C CA -1.169 57.830 59.018 -0.031 0.000 1.429 143 C CB 0.935 28.642 27.740 -0.055 0.000 1.812 143 C HN 0.949 nan 8.230 nan 0.000 0.454 144 Y N -0.229 120.124 120.300 0.089 0.000 2.446 144 Y HA 0.781 5.331 4.550 -0.000 0.000 0.345 144 Y C -0.645 175.292 175.900 0.061 0.000 0.984 144 Y CA -1.687 56.458 58.100 0.075 0.000 1.058 144 Y CB 0.339 38.834 38.460 0.058 0.000 1.220 144 Y HN 0.547 nan 8.280 nan 0.000 0.455 145 L N 3.645 125.005 121.223 0.229 0.000 2.477 145 L HA 0.206 4.546 4.340 -0.000 0.000 0.272 145 L C -0.307 176.671 176.870 0.180 0.000 1.157 145 L CA 0.667 55.587 54.840 0.132 0.000 0.889 145 L CB 0.008 42.115 42.059 0.081 0.000 1.158 145 L HN 0.820 nan 8.230 nan 0.000 0.473 146 D N 4.295 124.765 120.400 0.115 0.000 2.485 146 D HA 0.297 4.937 4.640 -0.000 0.000 0.256 146 D C 0.917 177.228 176.300 0.017 0.000 1.141 146 D CA 0.247 54.309 54.000 0.103 0.000 0.942 146 D CB 1.443 42.327 40.800 0.139 0.000 1.003 146 D HN 0.723 nan 8.370 nan 0.000 0.507 147 A N 2.628 125.440 122.820 -0.014 0.000 2.032 147 A HA 0.083 4.403 4.320 -0.000 0.000 0.221 147 A C 1.733 179.304 177.584 -0.021 0.000 1.165 147 A CA 1.800 53.806 52.037 -0.053 0.000 0.645 147 A CB -0.709 18.253 19.000 -0.063 0.000 0.807 147 A HN 0.831 nan 8.150 nan 0.000 0.453 148 G N -0.756 108.046 108.800 0.002 0.000 2.620 148 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.315 148 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.315 148 G C 1.030 175.931 174.900 0.001 0.000 1.179 148 G CA 0.479 45.579 45.100 -0.000 0.000 0.971 148 G HN 0.873 nan 8.290 nan 0.000 0.544 149 L N 1.936 123.157 121.223 -0.003 0.000 2.056 149 L HA 0.387 4.727 4.340 -0.000 0.000 0.207 149 L C 2.451 179.326 176.870 0.007 0.000 1.078 149 L CA 2.489 57.330 54.840 0.002 0.000 0.749 149 L CB -1.732 40.327 42.059 0.001 0.000 0.901 149 L HN 1.241 nan 8.230 nan 0.000 0.433 150 A N 0.890 123.711 122.820 0.000 0.000 2.507 150 A HA 0.045 4.365 4.320 -0.000 0.000 0.235 150 A C 0.667 178.269 177.584 0.030 0.000 1.070 150 A CA 0.008 52.048 52.037 0.005 0.000 0.768 150 A CB -0.110 18.878 19.000 -0.020 0.000 1.011 150 A HN 0.496 nan 8.150 nan 0.000 0.502 151 R N 0.430 120.961 120.500 0.051 0.000 2.459 151 R HA 0.285 4.625 4.340 -0.000 0.000 0.281 151 R C 0.394 176.788 176.300 0.157 0.000 1.050 151 R CA 0.205 56.357 56.100 0.086 0.000 1.055 151 R CB 0.736 31.080 30.300 0.073 0.000 1.045 151 R HN 0.688 nan 8.270 nan 0.000 0.495 152 T N 3.082 117.765 114.554 0.215 0.000 4.029 152 T HA 0.043 4.393 4.350 -0.000 0.000 0.226 152 T C -0.447 174.431 174.700 0.296 0.000 0.838 152 T CA -0.091 62.254 62.100 0.408 0.000 0.907 152 T CB -0.877 68.202 68.868 0.352 0.000 1.296 152 T HN 0.601 nan 8.240 nan 0.000 0.711 153 T N 2.180 116.895 114.554 0.269 0.000 2.902 153 T HA 0.039 4.389 4.350 -0.000 0.000 0.301 153 T C 1.707 176.480 174.700 0.121 0.000 1.012 153 T CA 0.067 62.263 62.100 0.160 0.000 1.151 153 T CB 1.180 70.137 68.868 0.148 0.000 0.946 153 T HN 0.486 nan 8.240 nan 0.000 0.542 154 T N 3.431 117.955 114.554 -0.049 0.000 2.536 154 T HA -0.160 4.190 4.350 -0.000 0.000 0.263 154 T C 2.168 176.804 174.700 -0.106 0.000 1.115 154 T CA 2.131 64.100 62.100 -0.218 0.000 1.180 154 T CB -0.818 67.955 68.868 -0.158 0.000 0.864 154 T HN 0.802 nan 8.240 nan 0.000 0.419 155 G N 1.478 110.303 108.800 0.041 0.000 2.848 155 G HA2 0.086 4.046 3.960 -0.000 0.000 0.208 155 G HA3 0.086 4.046 3.960 -0.000 0.000 0.208 155 G C 0.694 175.791 174.900 0.328 0.000 1.152 155 G CA -0.343 44.831 45.100 0.124 0.000 0.789 155 G HN 0.611 nan 8.290 nan 0.000 0.531 156 N N -0.289 118.653 118.700 0.404 0.000 2.297 156 N HA 0.064 4.804 4.740 -0.000 0.000 0.232 156 N C 1.056 176.748 175.510 0.304 0.000 1.311 156 N CA -0.311 52.963 53.050 0.372 0.000 0.897 156 N CB 0.545 39.206 38.487 0.290 0.000 1.137 156 N HN -0.138 nan 8.380 nan 0.000 0.449 157 K N 0.682 121.128 120.400 0.077 0.000 2.097 157 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 157 K C 1.745 178.334 176.600 -0.019 0.000 1.049 157 K CA 0.517 56.790 56.287 -0.024 0.000 0.933 157 K CB -0.639 31.755 32.500 -0.177 0.000 0.717 157 K HN 0.369 nan 8.250 nan 0.000 0.442 158 V N 0.325 120.186 119.914 -0.088 0.000 2.250 158 V HA -0.308 3.812 4.120 -0.000 0.000 0.250 158 V C 1.663 177.565 176.094 -0.321 0.000 1.060 158 V CA 1.953 64.107 62.300 -0.243 0.000 1.030 158 V CB -0.371 31.231 31.823 -0.368 0.000 0.643 158 V HN 0.241 nan 8.190 nan 0.000 0.445 159 F N 1.445 121.453 119.950 0.096 0.000 2.234 159 F HA 0.130 4.657 4.527 0.000 0.000 0.299 159 F C 2.475 178.364 175.800 0.147 0.000 1.087 159 F CA 1.310 59.387 58.000 0.129 0.000 1.340 159 F CB -1.396 37.699 39.000 0.157 0.000 1.031 159 F HN 0.288 nan 8.300 nan 0.000 0.500 160 G N -0.128 108.844 108.800 0.286 0.000 2.446 160 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 160 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 160 G C 1.959 176.989 174.900 0.216 0.000 1.168 160 G CA 0.981 46.252 45.100 0.286 0.000 0.771 160 G HN 0.442 nan 8.290 nan 0.000 0.551 161 A N 0.722 123.588 122.820 0.076 0.000 1.917 161 A HA -0.036 4.284 4.320 -0.000 0.000 0.219 161 A C 2.348 179.911 177.584 -0.034 0.000 1.182 161 A CA 1.669 53.698 52.037 -0.014 0.000 0.633 161 A CB -0.528 18.439 19.000 -0.054 0.000 0.819 161 A HN 0.379 nan 8.150 nan 0.000 0.448 162 L N 0.095 121.312 121.223 -0.010 0.000 1.944 162 L HA -0.232 4.108 4.340 -0.000 0.000 0.218 162 L C 2.298 179.159 176.870 -0.014 0.000 1.075 162 L CA 2.904 57.747 54.840 0.005 0.000 0.767 162 L CB -1.168 40.931 42.059 0.067 0.000 0.890 162 L HN 0.563 nan 8.230 nan 0.000 0.434 163 K N -0.790 119.636 120.400 0.044 0.000 2.113 163 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 163 K C 1.926 178.555 176.600 0.049 0.000 1.047 163 K CA 1.644 57.943 56.287 0.020 0.000 0.928 163 K CB -0.400 32.142 32.500 0.069 0.000 0.716 163 K HN 0.579 nan 8.250 nan 0.000 0.446 164 G N 0.365 109.080 108.800 -0.141 0.000 2.433 164 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.216 164 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.216 164 G C 1.581 176.292 174.900 -0.316 0.000 1.186 164 G CA 1.037 45.734 45.100 -0.673 0.000 0.779 164 G HN 0.451 nan 8.290 nan 0.000 0.543 165 A N 0.492 123.202 122.820 -0.185 0.000 1.917 165 A HA -0.038 4.282 4.320 -0.000 0.000 0.219 165 A C 2.764 180.288 177.584 -0.101 0.000 1.182 165 A CA 3.059 55.021 52.037 -0.124 0.000 0.633 165 A CB -1.002 17.947 19.000 -0.085 0.000 0.819 165 A HN 1.047 nan 8.150 nan 0.000 0.448 166 V N -1.503 118.362 119.914 -0.081 0.000 2.343 166 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 166 V C 2.054 178.120 176.094 -0.048 0.000 1.051 166 V CA 2.779 65.048 62.300 -0.051 0.000 1.036 166 V CB -0.955 30.845 31.823 -0.037 0.000 0.654 166 V HN 0.466 nan 8.190 nan 0.000 0.451 167 D N 1.617 121.987 120.400 -0.049 0.000 2.149 167 D HA -0.071 4.569 4.640 -0.000 0.000 0.198 167 D C 2.182 178.457 176.300 -0.043 0.000 0.990 167 D CA 1.742 55.734 54.000 -0.013 0.000 0.839 167 D CB -0.800 40.043 40.800 0.071 0.000 0.948 167 D HN 0.556 nan 8.370 nan 0.000 0.460 168 G N -0.838 107.907 108.800 -0.092 0.000 2.516 168 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.221 168 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.221 168 G C 1.234 176.093 174.900 -0.068 0.000 1.107 168 G CA 1.170 46.216 45.100 -0.090 0.000 0.747 168 G HN 0.680 nan 8.290 nan 0.000 0.567 169 G N -1.645 107.110 108.800 -0.075 0.000 2.184 169 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.206 169 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.206 169 G C 0.219 174.993 174.900 -0.210 0.000 0.995 169 G CA -0.118 44.926 45.100 -0.093 0.000 0.651 169 G HN 0.282 nan 8.290 nan 0.000 0.511 170 L N 2.328 123.432 121.223 -0.198 0.000 2.453 170 L HA 0.438 4.778 4.340 -0.000 0.000 0.272 170 L C 1.416 178.147 176.870 -0.232 0.000 1.182 170 L CA 0.802 55.480 54.840 -0.271 0.000 0.858 170 L CB 0.837 42.807 42.059 -0.149 0.000 1.120 170 L HN 0.622 nan 8.230 nan 0.000 0.474 171 S N 4.846 120.331 115.700 -0.359 0.000 2.405 171 S HA 0.545 5.015 4.470 -0.000 0.000 0.291 171 S C -0.310 174.321 174.600 0.053 0.000 1.137 171 S CA -0.612 57.544 58.200 -0.073 0.000 1.061 171 S CB -0.123 63.127 63.200 0.084 0.000 1.001 171 S HN 0.421 nan 8.310 nan 0.000 0.507 172 I N 4.243 124.893 120.570 0.132 0.000 2.439 172 I HA 0.352 4.522 4.170 -0.000 0.000 0.285 172 I C -2.547 173.724 176.117 0.256 0.000 1.021 172 I CA -2.697 58.714 61.300 0.184 0.000 1.091 172 I CB 2.098 40.193 38.000 0.158 0.000 1.242 172 I HN 0.371 nan 8.210 nan 0.000 0.439 173 P HA 0.008 nan 4.420 nan 0.000 0.260 173 P C -0.888 176.527 177.300 0.192 0.000 1.185 173 P CA 0.736 63.908 63.100 0.120 0.000 0.763 173 P CB 0.088 31.858 31.700 0.116 0.000 0.776 174 H N -0.012 119.150 119.070 0.153 0.000 2.942 174 H HA 0.661 5.217 4.556 -0.000 0.000 0.316 174 H C -1.331 174.082 175.328 0.142 0.000 1.323 174 H CA -1.107 55.052 56.048 0.186 0.000 1.144 174 H CB 1.223 31.128 29.762 0.238 0.000 1.866 174 H HN 0.301 nan 8.280 nan 0.000 0.545 175 S N -0.257 115.599 115.700 0.260 0.000 2.519 175 S HA 0.140 4.610 4.470 -0.000 0.000 0.309 175 S C 0.783 175.496 174.600 0.189 0.000 1.100 175 S CA -0.011 58.261 58.200 0.120 0.000 1.059 175 S CB 1.949 65.158 63.200 0.015 0.000 1.008 175 S HN 0.785 nan 8.310 nan 0.000 0.478 176 T N 2.134 116.761 114.554 0.121 0.000 2.684 176 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 176 T C 1.617 175.867 174.700 -0.751 0.000 1.036 176 T CA 2.052 64.064 62.100 -0.147 0.000 1.148 176 T CB -0.569 68.301 68.868 0.004 0.000 0.863 176 T HN 0.770 nan 8.240 nan 0.000 0.436 177 K N -0.201 119.956 120.400 -0.405 0.000 2.152 177 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 177 K C 2.525 178.887 176.600 -0.397 0.000 1.048 177 K CA 0.972 57.029 56.287 -0.385 0.000 0.933 177 K CB -0.002 32.371 32.500 -0.212 0.000 0.721 177 K HN 0.175 nan 8.250 nan 0.000 0.447 178 R N 0.739 121.027 120.500 -0.353 0.000 2.081 178 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 178 R C 1.051 177.167 176.300 -0.307 0.000 1.131 178 R CA 0.799 56.660 56.100 -0.397 0.000 0.960 178 R CB -1.032 28.924 30.300 -0.573 0.000 0.856 178 R HN 0.243 nan 8.270 nan 0.000 0.436 179 F N 3.085 122.987 119.950 -0.080 0.000 2.563 179 F HA 0.282 4.809 4.527 -0.000 0.000 0.363 179 F C -2.077 173.697 175.800 -0.044 0.000 1.123 179 F CA -3.713 54.290 58.000 0.005 0.000 1.307 179 F CB -0.918 38.123 39.000 0.069 0.000 1.115 179 F HN -0.090 nan 8.300 nan 0.000 0.592 180 P HA 0.156 nan 4.420 nan 0.000 0.269 180 P C 0.056 177.361 177.300 0.008 0.000 1.215 180 P CA -0.121 62.984 63.100 0.009 0.000 0.780 180 P CB 0.538 32.174 31.700 -0.107 0.000 0.898 181 G N 0.930 109.598 108.800 -0.220 0.000 2.353 181 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.239 181 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.239 181 G C 0.364 174.973 174.900 -0.486 0.000 1.295 181 G CA -0.240 44.761 45.100 -0.165 0.000 0.884 181 G HN 0.579 nan 8.290 nan 0.000 0.537 182 Y N 1.934 122.181 120.300 -0.088 0.000 2.206 182 Y HA -0.033 4.517 4.550 0.000 0.000 0.292 182 Y C 1.553 177.530 175.900 0.128 0.000 1.123 182 Y CA 0.888 58.908 58.100 -0.133 0.000 1.142 182 Y CB 0.022 38.377 38.460 -0.176 0.000 1.006 182 Y HN 0.502 nan 8.280 nan 0.000 0.518 183 D N 1.446 122.092 120.400 0.410 0.000 2.662 183 D HA 0.052 4.692 4.640 -0.000 0.000 0.233 183 D C -0.669 175.559 176.300 -0.120 0.000 1.129 183 D CA 1.031 55.155 54.000 0.207 0.000 0.851 183 D CB 0.341 41.232 40.800 0.152 0.000 1.152 183 D HN 0.256 nan 8.370 nan 0.000 0.507 184 S N 1.909 117.538 115.700 -0.119 0.000 2.611 184 S HA 0.382 4.852 4.470 -0.000 0.000 0.268 184 S C -1.297 173.265 174.600 -0.064 0.000 1.156 184 S CA -0.884 57.216 58.200 -0.166 0.000 0.817 184 S CB 0.841 63.909 63.200 -0.219 0.000 1.122 184 S HN 0.504 nan 8.310 nan 0.000 0.466 185 E N 0.550 120.719 120.200 -0.052 0.000 2.280 185 E HA 0.693 5.043 4.350 -0.000 0.000 0.261 185 E C -0.600 176.003 176.600 0.006 0.000 1.088 185 E CA -0.766 55.627 56.400 -0.012 0.000 0.915 185 E CB 1.476 31.168 29.700 -0.012 0.000 1.141 185 E HN 0.313 nan 8.360 nan 0.000 0.433 186 S N -0.018 115.695 115.700 0.022 0.000 2.542 186 S HA 0.497 4.967 4.470 -0.000 0.000 0.293 186 S C -1.176 173.443 174.600 0.032 0.000 1.089 186 S CA -0.871 57.347 58.200 0.030 0.000 0.961 186 S CB 1.312 64.532 63.200 0.033 0.000 1.062 186 S HN 0.481 nan 8.310 nan 0.000 0.483 187 K N 1.667 122.092 120.400 0.042 0.000 2.328 187 K HA 0.425 4.745 4.320 -0.000 0.000 0.246 187 K C 1.079 177.718 176.600 0.065 0.000 0.955 187 K CA -0.557 55.766 56.287 0.061 0.000 0.817 187 K CB 1.133 33.686 32.500 0.090 0.000 1.208 187 K HN 0.733 nan 8.250 nan 0.000 0.432 188 E N 2.414 122.659 120.200 0.075 0.000 2.106 188 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 188 E C 0.435 177.075 176.600 0.067 0.000 0.984 188 E CA 0.449 56.884 56.400 0.058 0.000 0.806 188 E CB -0.272 29.466 29.700 0.063 0.000 0.750 188 E HN 0.377 nan 8.360 nan 0.000 0.458 192 E N -0.847 119.364 120.200 0.018 0.000 2.292 192 E HA 0.635 4.985 4.350 -0.000 0.000 0.272 192 E C -1.210 175.320 176.600 -0.118 0.000 0.881 192 E CA -0.369 56.002 56.400 -0.049 0.000 0.754 192 E CB 2.504 32.194 29.700 -0.017 0.000 1.201 192 E HN 1.608 nan 8.360 nan 0.000 0.425 193 V N -0.545 119.254 119.914 -0.192 0.000 3.098 193 V HA 0.620 4.740 4.120 -0.000 0.000 0.294 193 V C -1.216 174.711 176.094 -0.278 0.000 1.351 193 V CA -0.991 61.167 62.300 -0.236 0.000 0.999 193 V CB 1.644 33.369 31.823 -0.163 0.000 1.104 193 V HN 0.747 nan 8.190 nan 0.000 0.438 194 H N 2.723 121.725 119.070 -0.113 0.000 2.821 194 H HA 1.001 5.557 4.556 0.000 0.000 0.373 194 H C -0.133 175.191 175.328 -0.007 0.000 1.165 194 H CA -0.662 55.380 56.048 -0.009 0.000 1.154 194 H CB 2.216 31.985 29.762 0.012 0.000 1.765 194 H HN 0.846 nan 8.280 nan 0.000 0.549 195 R N 0.419 121.002 120.500 0.139 0.000 3.452 195 R HA 0.311 4.651 4.340 -0.000 0.000 0.260 195 R C -1.104 175.315 176.300 0.198 0.000 1.023 195 R CA -1.211 54.977 56.100 0.147 0.000 0.877 195 R CB -0.067 30.288 30.300 0.092 0.000 1.574 195 R HN 0.263 nan 8.270 nan 0.000 0.409 196 K N 1.592 122.067 120.400 0.124 0.000 2.402 196 K HA 0.272 4.592 4.320 -0.000 0.000 0.285 196 K C -0.130 176.421 176.600 -0.081 0.000 1.054 196 K CA 0.844 57.081 56.287 -0.083 0.000 1.001 196 K CB -0.711 31.738 32.500 -0.084 0.000 0.946 196 K HN 0.634 nan 8.250 nan 0.000 0.473 197 H N -0.037 118.838 119.070 -0.325 0.000 3.019 197 H HA -0.220 4.336 4.556 -0.000 0.000 0.152 197 H C 0.399 175.417 175.328 -0.517 0.000 1.043 197 H CA 0.427 56.265 56.048 -0.350 0.000 0.883 197 H CB -0.673 28.935 29.762 -0.256 0.000 1.875 197 H HN 0.511 nan 8.280 nan 0.000 0.388 198 I N -0.044 120.303 120.570 -0.373 0.000 5.414 198 I HA -0.062 4.108 4.170 -0.000 0.000 0.219 198 I C 2.260 178.228 176.117 -0.249 0.000 0.931 198 I CA 0.814 61.701 61.300 -0.688 0.000 1.560 198 I CB -0.141 37.136 38.000 -1.205 0.000 1.386 198 I HN 0.679 nan 8.210 nan 0.000 0.442 199 M N -0.013 119.536 119.600 -0.086 0.000 2.558 199 M HA 0.120 4.600 4.480 -0.000 0.000 0.255 199 M C 0.684 176.989 176.300 0.008 0.000 1.113 199 M CA 1.327 56.651 55.300 0.040 0.000 1.097 199 M CB 0.491 33.112 32.600 0.035 0.000 1.426 199 M HN 0.667 nan 8.290 nan 0.000 0.488 200 G N 0.480 109.261 108.800 -0.030 0.000 2.407 200 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.210 200 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.210 200 G C 0.298 175.198 174.900 0.000 0.000 1.015 200 G CA 0.172 45.268 45.100 -0.006 0.000 0.807 200 G HN 0.482 nan 8.290 nan 0.000 0.539 201 Q N -0.243 119.542 119.800 -0.024 0.000 2.200 201 Q HA 0.051 4.391 4.340 -0.000 0.000 0.197 201 Q C 2.343 178.344 176.000 0.001 0.000 0.953 201 Q CA 0.722 56.516 55.803 -0.014 0.000 0.851 201 Q CB -0.163 28.552 28.738 -0.039 0.000 0.938 201 Q HN 0.287 nan 8.270 nan 0.000 0.488 202 N N 0.667 119.346 118.700 -0.035 0.000 2.021 202 N HA -0.206 4.534 4.740 -0.000 0.000 0.198 202 N C 1.920 177.491 175.510 0.101 0.000 1.041 202 N CA 2.258 55.306 53.050 -0.003 0.000 0.862 202 N CB -0.576 37.870 38.487 -0.068 0.000 1.048 202 N HN 0.306 nan 8.380 nan 0.000 0.427 203 V N -0.577 119.399 119.914 0.103 0.000 2.332 203 V HA -0.123 3.997 4.120 -0.000 0.000 0.248 203 V C 2.333 178.553 176.094 0.211 0.000 1.055 203 V CA 2.317 64.731 62.300 0.190 0.000 1.038 203 V CB -1.357 30.557 31.823 0.151 0.000 0.651 203 V HN 0.349 nan 8.190 nan 0.000 0.450 204 A N 1.763 124.658 122.820 0.124 0.000 1.933 204 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 204 A C 1.927 179.559 177.584 0.081 0.000 1.175 204 A CA 2.087 54.179 52.037 0.093 0.000 0.628 204 A CB -1.076 17.953 19.000 0.049 0.000 0.814 204 A HN 0.887 nan 8.150 nan 0.000 0.444 205 D N -1.953 118.501 120.400 0.090 0.000 2.117 205 D HA -0.277 4.363 4.640 -0.000 0.000 0.197 205 D C 1.761 178.206 176.300 0.241 0.000 0.987 205 D CA 1.579 55.633 54.000 0.091 0.000 0.829 205 D CB -0.634 40.227 40.800 0.101 0.000 0.961 205 D HN 0.493 nan 8.370 nan 0.000 0.460 206 Y N 1.057 121.517 120.300 0.266 0.000 2.128 206 Y HA -0.262 4.288 4.550 -0.000 0.000 0.284 206 Y C 2.432 178.523 175.900 0.318 0.000 1.154 206 Y CA 2.531 60.824 58.100 0.321 0.000 1.149 206 Y CB -0.538 38.007 38.460 0.142 0.000 0.976 206 Y HN 0.143 nan 8.280 nan 0.000 0.505 207 M N -0.028 119.731 119.600 0.264 0.000 2.213 207 M HA -0.069 4.411 4.480 -0.000 0.000 0.263 207 M C 1.942 178.261 176.300 0.031 0.000 1.062 207 M CA 2.054 57.447 55.300 0.154 0.000 1.105 207 M CB -0.712 31.985 32.600 0.163 0.000 1.385 207 M HN -0.004 nan 8.290 nan 0.000 0.417 208 R N -0.026 120.452 120.500 -0.037 0.000 2.117 208 R HA -0.182 4.158 4.340 -0.000 0.000 0.243 208 R C 1.701 177.838 176.300 -0.272 0.000 1.143 208 R CA 2.177 58.167 56.100 -0.183 0.000 0.968 208 R CB -1.292 28.835 30.300 -0.288 0.000 0.863 208 R HN 0.645 nan 8.270 nan 0.000 0.444 209 Y N 0.179 120.381 120.300 -0.163 0.000 2.193 209 Y HA -0.151 4.399 4.550 -0.000 0.000 0.285 209 Y C 1.050 176.866 175.900 -0.140 0.000 1.166 209 Y CA 0.818 58.806 58.100 -0.186 0.000 1.181 209 Y CB -0.643 37.623 38.460 -0.323 0.000 0.976 209 Y HN 0.045 nan 8.280 nan 0.000 0.520 210 L N 1.114 122.340 121.223 0.006 0.000 4.421 210 L HA -0.325 4.015 4.340 -0.000 0.000 0.463 210 L C 1.550 178.424 176.870 0.007 0.000 1.120 210 L CA 0.524 55.371 54.840 0.012 0.000 0.782 210 L CB -0.303 41.764 42.059 0.014 0.000 1.179 210 L HN 0.408 nan 8.230 nan 0.000 0.674 211 M N 1.034 120.643 119.600 0.014 0.000 2.065 211 M HA -0.113 4.367 4.480 -0.000 0.000 0.259 211 M C 0.755 177.062 176.300 0.011 0.000 1.069 211 M CA 2.021 57.328 55.300 0.011 0.000 1.110 211 M CB 0.237 32.845 32.600 0.013 0.000 1.328 211 M HN 0.729 nan 8.290 nan 0.000 0.405 212 E N -0.532 119.680 120.200 0.020 0.000 2.433 212 E HA 0.107 4.457 4.350 -0.000 0.000 0.264 212 E C -0.964 175.662 176.600 0.044 0.000 0.960 212 E CA -0.731 55.683 56.400 0.025 0.000 0.866 212 E CB 0.525 30.237 29.700 0.020 0.000 1.615 212 E HN 0.199 nan 8.360 nan 0.000 0.442 213 E N 2.148 122.378 120.200 0.049 0.000 2.026 213 E HA -0.058 4.292 4.350 -0.000 0.000 0.249 213 E C -0.584 176.056 176.600 0.066 0.000 1.273 213 E CA 0.446 56.889 56.400 0.073 0.000 0.991 213 E CB -0.018 29.723 29.700 0.068 0.000 1.076 213 E HN 0.367 nan 8.360 nan 0.000 0.438 214 D N 2.195 122.651 120.400 0.094 0.000 2.277 214 D HA -0.012 4.628 4.640 -0.000 0.000 0.279 214 D C -0.200 176.141 176.300 0.069 0.000 1.197 214 D CA -0.515 53.537 54.000 0.086 0.000 1.037 214 D CB 0.453 41.317 40.800 0.107 0.000 1.128 214 D HN 0.434 nan 8.370 nan 0.000 0.531 215 E N -0.434 119.803 120.200 0.062 0.000 2.502 215 E HA 0.005 4.355 4.350 -0.000 0.000 0.261 215 E C 0.063 176.621 176.600 -0.070 0.000 0.974 215 E CA 1.080 57.469 56.400 -0.019 0.000 0.936 215 E CB 0.070 29.762 29.700 -0.013 0.000 0.926 215 E HN 0.556 nan 8.360 nan 0.000 0.459 216 D N 1.977 122.228 120.400 -0.248 0.000 3.041 216 D HA -0.377 4.263 4.640 -0.000 0.000 0.214 216 D C 0.947 177.195 176.300 -0.087 0.000 1.153 216 D CA 1.689 55.468 54.000 -0.369 0.000 0.972 216 D CB -1.260 39.386 40.800 -0.258 0.000 1.126 216 D HN 0.421 nan 8.370 nan 0.000 0.400 217 A N -0.561 122.300 122.820 0.068 0.000 1.917 217 A HA 0.123 4.443 4.320 -0.000 0.000 0.219 217 A C 0.801 178.594 177.584 0.349 0.000 1.182 217 A CA 1.836 54.012 52.037 0.230 0.000 0.633 217 A CB -0.590 18.514 19.000 0.173 0.000 0.819 217 A HN 0.964 nan 8.150 nan 0.000 0.448 218 Y N -2.239 118.117 120.300 0.094 0.000 2.688 218 Y HA -0.170 4.380 4.550 -0.000 0.000 0.027 218 Y C 0.990 176.855 175.900 -0.058 0.000 1.920 218 Y CA 0.325 58.440 58.100 0.024 0.000 1.290 218 Y CB -1.277 37.215 38.460 0.053 0.000 1.952 218 Y HN 0.351 nan 8.280 nan 0.000 0.277 219 K N 1.252 121.671 120.400 0.031 0.000 2.026 219 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 219 K C 0.856 177.422 176.600 -0.057 0.000 1.048 219 K CA 1.458 57.739 56.287 -0.008 0.000 0.929 219 K CB -0.016 32.476 32.500 -0.014 0.000 0.713 219 K HN 0.259 nan 8.250 nan 0.000 0.439 220 K N 3.400 123.734 120.400 -0.110 0.000 2.315 220 K HA -0.062 4.258 4.320 -0.000 0.000 0.281 220 K C -0.608 175.720 176.600 -0.454 0.000 1.086 220 K CA 0.194 56.326 56.287 -0.259 0.000 1.042 220 K CB -0.114 32.201 32.500 -0.308 0.000 0.949 220 K HN 0.121 nan 8.250 nan 0.000 0.450 221 Q N 3.245 122.895 119.800 -0.250 0.000 2.263 221 Q HA -0.001 4.339 4.340 -0.000 0.000 0.289 221 Q C -0.952 174.897 176.000 -0.251 0.000 1.061 221 Q CA 0.343 56.036 55.803 -0.184 0.000 0.927 221 Q CB 0.252 28.950 28.738 -0.068 0.000 1.154 221 Q HN 0.286 nan 8.270 nan 0.000 0.378 222 F N 2.173 122.139 119.950 0.027 0.000 2.411 222 F HA 0.148 4.675 4.527 0.000 0.000 0.355 222 F C 0.608 176.426 175.800 0.030 0.000 1.117 222 F CA -0.753 57.251 58.000 0.006 0.000 1.139 222 F CB 1.389 40.362 39.000 -0.044 0.000 1.120 222 F HN 0.731 nan 8.300 nan 0.000 0.493 223 S N 4.587 120.430 115.700 0.238 0.000 2.810 223 S HA 0.073 4.543 4.470 -0.000 0.000 0.329 223 S C -0.247 174.465 174.600 0.187 0.000 1.231 223 S CA -0.262 58.039 58.200 0.168 0.000 1.042 223 S CB 0.242 63.529 63.200 0.144 0.000 0.756 223 S HN 0.687 nan 8.310 nan 0.000 0.504 224 Q N 1.578 121.488 119.800 0.184 0.000 2.854 224 Q HA 0.301 4.641 4.340 -0.000 0.000 0.331 224 Q C -1.783 174.361 176.000 0.240 0.000 0.859 224 Q CA -0.679 55.280 55.803 0.259 0.000 0.787 224 Q CB 1.152 29.994 28.738 0.173 0.000 1.410 224 Q HN 0.843 nan 8.270 nan 0.000 0.510 225 Y N 2.378 122.763 120.300 0.142 0.000 2.593 225 Y HA 0.535 5.085 4.550 -0.000 0.000 0.331 225 Y C -0.487 175.389 175.900 -0.041 0.000 0.986 225 Y CA -0.441 57.698 58.100 0.064 0.000 1.262 225 Y CB 0.011 38.555 38.460 0.140 0.000 1.098 225 Y HN 0.444 nan 8.280 nan 0.000 0.506 226 I N 1.161 121.421 120.570 -0.517 0.000 3.095 226 I HA 0.536 4.706 4.170 -0.000 0.000 0.310 226 I C -1.146 174.713 176.117 -0.430 0.000 1.196 226 I CA -1.599 59.444 61.300 -0.428 0.000 0.985 226 I CB 2.090 39.972 38.000 -0.196 0.000 1.250 226 I HN 0.214 nan 8.210 nan 0.000 0.446 227 K N 3.054 123.281 120.400 -0.288 0.000 2.447 227 K HA 0.034 4.354 4.320 -0.000 0.000 0.281 227 K C 0.567 177.088 176.600 -0.132 0.000 1.031 227 K CA 0.980 57.150 56.287 -0.196 0.000 1.019 227 K CB 0.037 32.470 32.500 -0.111 0.000 0.918 227 K HN 0.936 nan 8.250 nan 0.000 0.476 228 N N 0.899 119.535 118.700 -0.107 0.000 2.654 228 N HA -0.281 4.459 4.740 -0.000 0.000 0.248 228 N C -1.214 174.259 175.510 -0.061 0.000 1.116 228 N CA 1.374 54.385 53.050 -0.066 0.000 0.730 228 N CB -0.745 37.717 38.487 -0.041 0.000 1.040 228 N HN 0.354 nan 8.380 nan 0.000 0.548 229 S N -2.340 113.310 115.700 -0.084 0.000 2.752 229 S HA 0.862 5.332 4.470 -0.000 0.000 0.284 229 S C -0.441 174.120 174.600 -0.064 0.000 1.189 229 S CA -0.355 57.809 58.200 -0.061 0.000 0.835 229 S CB 1.784 64.953 63.200 -0.052 0.000 1.192 229 S HN 0.865 nan 8.310 nan 0.000 0.506 230 V N -1.643 118.256 119.914 -0.025 0.000 3.065 230 V HA 0.710 4.830 4.120 -0.000 0.000 0.312 230 V C 0.112 176.233 176.094 0.045 0.000 1.412 230 V CA -0.763 61.546 62.300 0.016 0.000 1.039 230 V CB 0.757 32.612 31.823 0.054 0.000 1.077 230 V HN 0.831 nan 8.190 nan 0.000 0.473 231 T N 2.760 117.376 114.554 0.102 0.000 2.561 231 T HA 0.103 4.453 4.350 -0.000 0.000 0.245 231 T C -1.203 173.563 174.700 0.108 0.000 1.071 231 T CA 0.667 62.835 62.100 0.114 0.000 1.368 231 T CB -0.128 68.840 68.868 0.165 0.000 1.061 231 T HN 0.746 nan 8.240 nan 0.000 0.511 232 P HA 0.002 nan 4.420 nan 0.000 0.215 232 P C 0.594 177.958 177.300 0.106 0.000 1.157 232 P CA 0.657 63.798 63.100 0.068 0.000 0.859 232 P CB 0.103 31.821 31.700 0.029 0.000 0.786 233 D N -0.315 120.140 120.400 0.091 0.000 1.981 233 D HA 0.129 4.769 4.640 -0.000 0.000 0.243 233 D C 0.847 177.244 176.300 0.161 0.000 1.233 233 D CA 0.842 54.908 54.000 0.112 0.000 0.945 233 D CB -0.156 40.684 40.800 0.067 0.000 1.370 233 D HN 0.025 nan 8.370 nan 0.000 0.533 234 M N -1.586 118.103 119.600 0.148 0.000 2.924 234 M HA 0.494 4.974 4.480 -0.000 0.000 0.271 234 M C -1.304 175.053 176.300 0.095 0.000 1.280 234 M CA -0.734 54.654 55.300 0.146 0.000 0.813 234 M CB 2.320 35.035 32.600 0.191 0.000 1.658 234 M HN 0.210 nan 8.290 nan 0.000 0.467 235 M N 1.285 120.921 119.600 0.060 0.000 2.272 235 M HA 0.278 4.758 4.480 -0.000 0.000 0.240 235 M C -0.833 175.463 176.300 -0.006 0.000 0.991 235 M CA -0.266 55.057 55.300 0.039 0.000 1.008 235 M CB 1.500 34.139 32.600 0.066 0.000 2.221 235 M HN 0.667 nan 8.290 nan 0.000 0.469 236 E N 1.359 121.559 120.200 -0.001 0.000 2.478 236 E HA -0.094 4.256 4.350 -0.000 0.000 0.198 236 E C 0.766 177.384 176.600 0.031 0.000 1.046 236 E CA 0.667 57.061 56.400 -0.010 0.000 0.870 236 E CB -0.261 29.407 29.700 -0.054 0.000 0.818 236 E HN 0.632 nan 8.360 nan 0.000 0.527 237 E N 0.447 120.659 120.200 0.019 0.000 2.152 237 E HA -0.065 4.285 4.350 -0.000 0.000 0.192 237 E C 1.728 178.323 176.600 -0.009 0.000 0.983 237 E CA 0.698 57.114 56.400 0.027 0.000 0.818 237 E CB -0.219 29.510 29.700 0.049 0.000 0.758 237 E HN 0.299 nan 8.360 nan 0.000 0.467 238 M N 0.271 119.849 119.600 -0.037 0.000 2.080 238 M HA -0.164 4.316 4.480 -0.000 0.000 0.260 238 M C 2.350 178.524 176.300 -0.210 0.000 1.068 238 M CA 1.240 56.479 55.300 -0.101 0.000 1.109 238 M CB -1.576 30.959 32.600 -0.109 0.000 1.342 238 M HN 0.133 nan 8.290 nan 0.000 0.405 239 Y N 1.660 121.744 120.300 -0.359 0.000 2.114 239 Y HA -0.321 4.229 4.550 -0.000 0.000 0.282 239 Y C 2.522 178.388 175.900 -0.057 0.000 1.165 239 Y CA 2.417 60.310 58.100 -0.344 0.000 1.148 239 Y CB -0.456 37.791 38.460 -0.355 0.000 0.972 239 Y HN 0.138 nan 8.280 nan 0.000 0.504 240 K N 0.877 121.156 120.400 -0.201 0.000 2.032 240 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 240 K C 2.265 178.777 176.600 -0.146 0.000 1.048 240 K CA 1.652 57.858 56.287 -0.135 0.000 0.927 240 K CB -0.377 32.129 32.500 0.011 0.000 0.712 240 K HN 0.094 nan 8.250 nan 0.000 0.441 241 K N 0.464 120.787 120.400 -0.129 0.000 1.991 241 K HA -0.099 4.221 4.320 -0.000 0.000 0.212 241 K C 1.971 178.485 176.600 -0.144 0.000 1.049 241 K CA 1.811 58.031 56.287 -0.111 0.000 0.932 241 K CB -0.740 31.703 32.500 -0.095 0.000 0.717 241 K HN 0.204 nan 8.250 nan 0.000 0.441 242 A N 0.255 122.972 122.820 -0.173 0.000 1.892 242 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 242 A C 2.189 179.588 177.584 -0.307 0.000 1.188 242 A CA 2.342 54.283 52.037 -0.160 0.000 0.631 242 A CB -1.065 17.916 19.000 -0.032 0.000 0.822 242 A HN 0.669 nan 8.150 nan 0.000 0.447 243 H N -0.350 118.433 119.070 -0.480 0.000 2.353 243 H HA -0.065 4.491 4.556 0.000 0.000 0.298 243 H C 2.193 177.342 175.328 -0.299 0.000 1.103 243 H CA 2.245 58.037 56.048 -0.426 0.000 1.293 243 H CB -0.173 29.315 29.762 -0.456 0.000 1.372 243 H HN 0.436 nan 8.280 nan 0.000 0.501 244 A N 0.696 123.458 122.820 -0.097 0.000 1.898 244 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 244 A C 2.603 180.084 177.584 -0.173 0.000 1.181 244 A CA 1.473 53.463 52.037 -0.078 0.000 0.620 244 A CB -1.298 17.680 19.000 -0.037 0.000 0.819 244 A HN 0.627 nan 8.150 nan 0.000 0.442 245 A N 0.401 123.104 122.820 -0.194 0.000 1.978 245 A HA 0.046 4.366 4.320 -0.000 0.000 0.220 245 A C 1.455 178.871 177.584 -0.279 0.000 1.170 245 A CA 1.210 53.149 52.037 -0.164 0.000 0.636 245 A CB -1.032 17.922 19.000 -0.077 0.000 0.810 245 A HN 0.906 nan 8.150 nan 0.000 0.448 246 I N 0.000 120.167 120.570 -0.671 0.000 2.984 246 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 246 I CA 0.000 60.700 61.300 -1.001 0.000 1.566 246 I CB 0.000 37.013 38.000 -1.645 0.000 1.214 246 I HN 0.000 nan 8.210 nan 0.000 0.494