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 2wb1_1_E DATA FIRST_RESID 1 DATA SEQUENCE MYKLIKARSI VRIPPNEFGK PLNEIALNEL RQQYQEKILK DLGLVLAILN DATA SEQUENCE VKTSEEGILV FGDGATYHEV EFDMITYVPV VQEVVEGEVL QVDNYGIFVN DATA SEQUENCE LGPMDGLVHI SQITDDTLKY DNVRGIIFGE KSKKVIQKGD KVRARVISVA DATA SEQUENCE STVXXXLPRI ALTMRQPYLG KLEWITQ 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 0.000 175.940 176.300 -0.599 0.000 1.140 1 M CA 0.000 55.055 55.300 -0.409 0.000 0.988 1 M CB 0.000 32.426 32.600 -0.290 0.000 1.302 2 Y N 1.716 121.934 120.300 -0.136 0.000 2.420 2 Y HA 0.597 5.147 4.550 0.000 0.000 0.334 2 Y C -0.284 175.588 175.900 -0.047 0.000 1.094 2 Y CA -0.383 57.684 58.100 -0.055 0.000 1.126 2 Y CB 1.282 39.757 38.460 0.024 0.000 1.217 2 Y HN -0.132 nan 8.280 nan 0.000 0.462 3 K N 2.274 122.754 120.400 0.133 0.000 2.371 3 K HA 0.565 4.886 4.320 0.000 0.000 0.251 3 K C -1.850 174.792 176.600 0.069 0.000 0.934 3 K CA -1.041 55.284 56.287 0.064 0.000 0.798 3 K CB 2.462 34.971 32.500 0.015 0.000 1.204 3 K HN 0.435 nan 8.250 nan 0.000 0.427 4 L N 4.567 125.817 121.223 0.045 0.000 2.316 4 L HA 0.504 4.844 4.340 0.000 0.000 0.280 4 L C -1.413 175.473 176.870 0.027 0.000 1.006 4 L CA -0.231 54.630 54.840 0.036 0.000 0.836 4 L CB 0.814 42.891 42.059 0.030 0.000 1.221 4 L HN 0.523 nan 8.230 nan 0.000 0.418 5 I N 4.901 125.486 120.570 0.026 0.000 2.410 5 I HA 0.355 4.525 4.170 0.000 0.000 0.286 5 I C -0.324 175.815 176.117 0.036 0.000 1.009 5 I CA -0.730 60.584 61.300 0.023 0.000 1.111 5 I CB 1.477 39.485 38.000 0.014 0.000 1.262 5 I HN 0.446 nan 8.210 nan 0.000 0.443 6 K N 5.758 126.179 120.400 0.036 0.000 2.267 6 K HA 0.724 5.044 4.320 0.000 0.000 0.282 6 K C -0.557 176.068 176.600 0.042 0.000 1.078 6 K CA -0.257 56.059 56.287 0.048 0.000 0.903 6 K CB 1.476 33.996 32.500 0.033 0.000 1.111 6 K HN 0.707 nan 8.250 nan 0.000 0.475 7 A N 3.864 126.725 122.820 0.068 0.000 2.449 7 A HA 0.534 4.854 4.320 0.000 0.000 0.302 7 A C -0.831 176.780 177.584 0.045 0.000 1.048 7 A CA -0.896 51.169 52.037 0.047 0.000 0.708 7 A CB 1.149 20.167 19.000 0.029 0.000 1.274 7 A HN 0.716 nan 8.150 nan 0.000 0.410 8 R N 0.558 121.063 120.500 0.008 0.000 2.500 8 R HA 0.719 5.060 4.340 0.000 0.000 0.277 8 R C 0.246 176.551 176.300 0.008 0.000 1.026 8 R CA 0.388 56.479 56.100 -0.016 0.000 1.058 8 R CB 1.545 31.835 30.300 -0.017 0.000 1.078 8 R HN 1.003 nan 8.270 nan 0.000 0.509 9 S N 0.937 116.643 115.700 0.009 0.000 2.790 9 S HA 0.583 5.053 4.470 0.000 0.000 0.292 9 S C -1.106 173.536 174.600 0.070 0.000 1.197 9 S CA -0.855 57.378 58.200 0.056 0.000 0.851 9 S CB 0.878 64.130 63.200 0.087 0.000 1.217 9 S HN 0.284 nan 8.310 nan 0.000 0.526 10 I N 1.289 121.933 120.570 0.123 0.000 2.439 10 I HA 0.546 4.716 4.170 0.000 0.000 0.283 10 I C -0.588 175.656 176.117 0.212 0.000 1.023 10 I CA -0.639 60.754 61.300 0.155 0.000 1.100 10 I CB 1.662 39.754 38.000 0.154 0.000 1.238 10 I HN 0.575 nan 8.210 nan 0.000 0.445 11 V N 6.939 126.966 119.914 0.188 0.000 2.567 11 V HA 0.496 4.616 4.120 0.000 0.000 0.289 11 V C 0.156 176.307 176.094 0.095 0.000 1.049 11 V CA -0.521 61.878 62.300 0.165 0.000 0.969 11 V CB 1.636 33.543 31.823 0.141 0.000 0.995 11 V HN 0.784 nan 8.190 nan 0.000 0.471 12 R N 6.095 126.590 120.500 -0.008 0.000 2.297 12 R HA 0.502 4.842 4.340 0.000 0.000 0.308 12 R C -0.945 175.229 176.300 -0.210 0.000 1.029 12 R CA -0.467 55.447 56.100 -0.310 0.000 0.929 12 R CB 0.713 30.813 30.300 -0.332 0.000 1.046 12 R HN 0.752 nan 8.270 nan 0.000 0.461 13 I N 7.723 128.144 120.570 -0.249 0.000 2.354 13 I HA 0.319 4.489 4.170 0.000 0.000 0.286 13 I C -1.980 173.913 176.117 -0.373 0.000 1.007 13 I CA -2.421 58.736 61.300 -0.238 0.000 1.167 13 I CB 1.766 39.670 38.000 -0.161 0.000 1.320 13 I HN 0.453 nan 8.210 nan 0.000 0.458 14 P HA 0.243 nan 4.420 nan 0.000 0.274 14 P C -2.352 174.632 177.300 -0.527 0.000 1.246 14 P CA -1.647 61.260 63.100 -0.322 0.000 0.795 14 P CB 0.370 31.954 31.700 -0.194 0.000 1.006 15 P HA -0.129 nan 4.420 nan 0.000 0.223 15 P C 1.178 178.409 177.300 -0.115 0.000 1.144 15 P CA 1.245 64.248 63.100 -0.163 0.000 0.783 15 P CB -0.184 31.586 31.700 0.118 0.000 0.771 16 N N -0.195 118.419 118.700 -0.142 0.000 2.289 16 N HA -0.123 4.617 4.740 0.000 0.000 0.184 16 N C 0.417 175.866 175.510 -0.103 0.000 1.016 16 N CA 1.052 54.052 53.050 -0.084 0.000 0.872 16 N CB -0.270 38.172 38.487 -0.076 0.000 0.973 16 N HN 0.309 nan 8.380 nan 0.000 0.433 17 E N -0.781 119.281 120.200 -0.231 0.000 3.588 17 E HA 0.201 4.551 4.350 0.000 0.000 0.213 17 E C -1.033 175.423 176.600 -0.241 0.000 1.168 17 E CA -0.213 56.075 56.400 -0.187 0.000 1.254 17 E CB 0.186 29.784 29.700 -0.170 0.000 1.302 17 E HN 0.126 nan 8.360 nan 0.000 0.429 18 F N 0.349 120.292 119.950 -0.011 0.000 2.421 18 F HA 0.445 4.972 4.527 0.000 0.000 0.337 18 F C 1.498 177.292 175.800 -0.010 0.000 1.105 18 F CA -0.290 57.706 58.000 -0.008 0.000 1.049 18 F CB 1.934 40.934 39.000 -0.001 0.000 1.139 18 F HN 0.377 nan 8.300 nan 0.000 0.479 19 G N 2.269 111.201 108.800 0.219 0.000 2.137 19 G HA2 -0.254 3.706 3.960 0.000 0.000 0.237 19 G HA3 -0.254 3.706 3.960 0.000 0.000 0.237 19 G C -0.459 174.476 174.900 0.059 0.000 1.002 19 G CA -0.528 44.636 45.100 0.106 0.000 0.702 19 G HN 0.543 nan 8.290 nan 0.000 0.515 20 K N 0.906 121.333 120.400 0.045 0.000 2.270 20 K HA 0.528 4.848 4.320 0.000 0.000 0.255 20 K C -2.370 174.229 176.600 -0.002 0.000 0.936 20 K CA -2.132 54.162 56.287 0.012 0.000 0.809 20 K CB 2.004 34.500 32.500 -0.006 0.000 1.131 20 K HN -0.045 nan 8.250 nan 0.000 0.427 21 P HA -0.109 nan 4.420 nan 0.000 0.255 21 P C 0.310 177.591 177.300 -0.031 0.000 1.151 21 P CA 0.202 63.294 63.100 -0.014 0.000 0.767 21 P CB 0.362 32.057 31.700 -0.008 0.000 0.736 22 L N 3.058 124.249 121.223 -0.053 0.000 2.189 22 L HA -0.225 4.115 4.340 0.000 0.000 0.214 22 L C 2.212 179.039 176.870 -0.072 0.000 1.097 22 L CA 1.663 56.443 54.840 -0.100 0.000 0.764 22 L CB -0.748 41.211 42.059 -0.168 0.000 0.900 22 L HN 0.365 nan 8.230 nan 0.000 0.436 23 N N -0.414 118.263 118.700 -0.038 0.000 2.084 23 N HA -0.193 4.547 4.740 0.000 0.000 0.190 23 N C 1.786 177.307 175.510 0.018 0.000 1.030 23 N CA 1.292 54.339 53.050 -0.005 0.000 0.849 23 N CB -0.212 38.278 38.487 0.005 0.000 1.012 23 N HN 0.460 nan 8.380 nan 0.000 0.423 24 E N 0.403 120.606 120.200 0.005 0.000 2.118 24 E HA -0.119 4.231 4.350 0.000 0.000 0.195 24 E C 1.892 178.496 176.600 0.007 0.000 0.992 24 E CA 0.665 57.070 56.400 0.009 0.000 0.804 24 E CB 0.053 29.753 29.700 -0.000 0.000 0.741 24 E HN 0.287 nan 8.360 nan 0.000 0.458 25 I N 0.647 121.210 120.570 -0.012 0.000 2.286 25 I HA -0.166 4.004 4.170 0.000 0.000 0.245 25 I C 2.541 178.663 176.117 0.008 0.000 1.104 25 I CA 0.930 62.216 61.300 -0.023 0.000 1.397 25 I CB -1.550 36.412 38.000 -0.064 0.000 1.072 25 I HN -0.024 nan 8.210 nan 0.000 0.417 26 A N 1.215 124.049 122.820 0.025 0.000 1.902 26 A HA -0.165 4.155 4.320 0.000 0.000 0.217 26 A C 2.475 180.169 177.584 0.183 0.000 1.181 26 A CA 1.297 53.389 52.037 0.092 0.000 0.623 26 A CB -0.847 18.193 19.000 0.067 0.000 0.818 26 A HN 0.404 nan 8.150 nan 0.000 0.443 27 L N -0.400 120.915 121.223 0.153 0.000 1.988 27 L HA -0.209 4.131 4.340 0.000 0.000 0.207 27 L C 2.274 179.184 176.870 0.066 0.000 1.071 27 L CA 1.651 56.568 54.840 0.128 0.000 0.744 27 L CB -0.481 41.630 42.059 0.087 0.000 0.893 27 L HN 0.358 nan 8.230 nan 0.000 0.433 28 N N 0.359 119.085 118.700 0.044 0.000 2.132 28 N HA -0.235 4.505 4.740 0.000 0.000 0.191 28 N C 1.093 176.620 175.510 0.028 0.000 1.015 28 N CA 1.473 54.536 53.050 0.023 0.000 0.864 28 N CB -0.199 38.292 38.487 0.008 0.000 1.006 28 N HN 0.484 nan 8.380 nan 0.000 0.430 29 E N -0.516 119.713 120.200 0.048 0.000 2.394 29 E HA 0.134 4.484 4.350 0.000 0.000 0.191 29 E C 0.672 177.342 176.600 0.116 0.000 1.044 29 E CA -0.121 56.312 56.400 0.055 0.000 0.939 29 E CB 0.332 30.053 29.700 0.035 0.000 1.089 29 E HN 0.191 nan 8.360 nan 0.000 0.456 30 L N -0.776 120.527 121.223 0.133 0.000 2.717 30 L HA 0.164 4.504 4.340 0.000 0.000 0.239 30 L C 1.994 178.939 176.870 0.125 0.000 1.086 30 L CA 0.220 55.190 54.840 0.216 0.000 0.897 30 L CB 0.354 42.499 42.059 0.143 0.000 1.214 30 L HN -0.079 nan 8.230 nan 0.000 0.508 31 R N -0.387 120.136 120.500 0.038 0.000 2.115 31 R HA -0.090 4.250 4.340 0.000 0.000 0.230 31 R C 1.552 177.857 176.300 0.008 0.000 1.111 31 R CA 1.114 57.221 56.100 0.013 0.000 0.976 31 R CB -0.044 30.254 30.300 -0.003 0.000 0.870 31 R HN 0.385 nan 8.270 nan 0.000 0.445 32 Q N -0.527 119.276 119.800 0.005 0.000 2.365 32 Q HA -0.012 4.329 4.340 0.000 0.000 0.203 32 Q C 0.967 176.924 176.000 -0.072 0.000 0.929 32 Q CA 0.510 56.298 55.803 -0.024 0.000 0.948 32 Q CB 0.690 29.418 28.738 -0.017 0.000 1.043 32 Q HN 0.351 nan 8.270 nan 0.000 0.505 33 Q N -2.367 117.369 119.800 -0.106 0.000 2.171 33 Q HA 0.091 4.431 4.340 0.000 0.000 0.250 33 Q C 0.080 175.687 176.000 -0.655 0.000 0.791 33 Q CA 0.200 55.774 55.803 -0.381 0.000 0.950 33 Q CB 0.981 29.447 28.738 -0.453 0.000 1.151 33 Q HN 0.330 nan 8.270 nan 0.000 0.480 34 Y N -0.597 119.690 120.300 -0.021 0.000 2.524 34 Y HA 0.221 4.771 4.550 0.000 0.000 0.276 34 Y C 0.489 176.369 175.900 -0.034 0.000 1.155 34 Y CA -0.400 57.683 58.100 -0.028 0.000 1.165 34 Y CB 0.719 39.153 38.460 -0.044 0.000 1.306 34 Y HN -0.134 nan 8.280 nan 0.000 0.522 35 Q N 2.191 122.046 119.800 0.091 0.000 2.300 35 Q HA -0.006 4.334 4.340 0.000 0.000 0.280 35 Q C -0.176 175.839 176.000 0.024 0.000 1.033 35 Q CA 0.675 56.502 55.803 0.039 0.000 0.903 35 Q CB 0.284 29.028 28.738 0.010 0.000 1.195 35 Q HN 0.380 nan 8.270 nan 0.000 0.386 36 E N 1.048 121.263 120.200 0.025 0.000 2.476 36 E HA -0.245 4.105 4.350 0.000 0.000 0.251 36 E C -0.992 175.618 176.600 0.017 0.000 1.130 36 E CA 0.800 57.210 56.400 0.017 0.000 0.736 36 E CB -0.610 29.093 29.700 0.005 0.000 1.298 36 E HN 0.418 nan 8.360 nan 0.000 0.400 37 K N -0.211 120.209 120.400 0.033 0.000 2.482 37 K HA 0.611 4.931 4.320 0.000 0.000 0.257 37 K C -0.396 176.234 176.600 0.049 0.000 0.969 37 K CA -0.939 55.366 56.287 0.029 0.000 0.842 37 K CB 1.673 34.178 32.500 0.008 0.000 1.359 37 K HN -0.052 nan 8.250 nan 0.000 0.441 38 I N 2.251 122.844 120.570 0.039 0.000 2.331 38 I HA 0.332 4.502 4.170 0.000 0.000 0.292 38 I C -0.895 175.253 176.117 0.053 0.000 0.998 38 I CA -0.754 60.573 61.300 0.044 0.000 1.267 38 I CB 0.631 38.650 38.000 0.030 0.000 1.386 38 I HN 0.175 nan 8.210 nan 0.000 0.476 39 L N 6.668 127.928 121.223 0.062 0.000 2.404 39 L HA 0.351 4.691 4.340 0.000 0.000 0.272 39 L C 0.904 177.800 176.870 0.043 0.000 0.980 39 L CA -0.287 54.591 54.840 0.063 0.000 0.836 39 L CB 1.801 43.918 42.059 0.097 0.000 1.238 39 L HN 0.454 nan 8.230 nan 0.000 0.408 40 K N 0.653 121.072 120.400 0.033 0.000 2.574 40 K HA -0.046 4.274 4.320 0.000 0.000 0.193 40 K C -0.149 176.460 176.600 0.015 0.000 1.035 40 K CA 0.840 57.140 56.287 0.020 0.000 0.982 40 K CB 0.219 32.728 32.500 0.016 0.000 0.795 40 K HN 0.584 nan 8.250 nan 0.000 0.491 41 D N -0.771 119.641 120.400 0.020 0.000 2.402 41 D HA 0.112 4.753 4.640 0.000 0.000 0.216 41 D C 0.419 176.727 176.300 0.012 0.000 1.128 41 D CA 0.173 54.181 54.000 0.013 0.000 0.833 41 D CB 0.608 41.417 40.800 0.016 0.000 0.971 41 D HN -0.001 nan 8.370 nan 0.000 0.503 42 L N -1.654 119.579 121.223 0.017 0.000 2.603 42 L HA 0.550 4.891 4.340 0.000 0.000 0.189 42 L C 1.291 178.169 176.870 0.013 0.000 1.082 42 L CA 0.361 55.210 54.840 0.015 0.000 0.921 42 L CB -0.090 41.985 42.059 0.026 0.000 1.694 42 L HN 0.093 nan 8.230 nan 0.000 0.491 43 G N -0.137 108.680 108.800 0.028 0.000 2.295 43 G HA2 -0.029 3.931 3.960 0.000 0.000 0.195 43 G HA3 -0.029 3.931 3.960 0.000 0.000 0.195 43 G C -1.785 173.152 174.900 0.062 0.000 1.269 43 G CA -0.778 44.344 45.100 0.037 0.000 1.170 43 G HN -0.042 nan 8.290 nan 0.000 0.511 44 L N 1.117 122.394 121.223 0.089 0.000 2.282 44 L HA 0.564 4.905 4.340 0.000 0.000 0.287 44 L C 0.864 177.791 176.870 0.094 0.000 1.075 44 L CA -0.295 54.598 54.840 0.089 0.000 0.839 44 L CB 1.093 43.206 42.059 0.089 0.000 1.219 44 L HN 0.734 nan 8.230 nan 0.000 0.434 45 V N 5.709 125.668 119.914 0.075 0.000 2.415 45 V HA 0.066 4.186 4.120 0.000 0.000 0.267 45 V C 1.069 177.197 176.094 0.056 0.000 1.042 45 V CA 0.072 62.411 62.300 0.065 0.000 1.000 45 V CB 0.807 32.660 31.823 0.051 0.000 1.015 45 V HN 0.744 nan 8.190 nan 0.000 0.478 46 L N 6.811 128.074 121.223 0.068 0.000 2.007 46 L HA 0.367 4.707 4.340 0.000 0.000 0.205 46 L C 1.095 177.980 176.870 0.025 0.000 1.073 46 L CA 2.136 57.010 54.840 0.055 0.000 0.744 46 L CB -0.508 41.604 42.059 0.088 0.000 0.898 46 L HN 0.834 nan 8.230 nan 0.000 0.435 47 A N -1.036 121.792 122.820 0.012 0.000 2.556 47 A HA 0.692 5.012 4.320 0.000 0.000 0.294 47 A C -1.329 176.217 177.584 -0.065 0.000 1.091 47 A CA -0.512 51.512 52.037 -0.022 0.000 0.704 47 A CB 1.341 20.333 19.000 -0.013 0.000 1.300 47 A HN -0.010 nan 8.150 nan 0.000 0.406 48 I N 1.728 122.224 120.570 -0.124 0.000 2.382 48 I HA 0.481 4.651 4.170 0.000 0.000 0.285 48 I C -0.816 175.206 176.117 -0.158 0.000 1.007 48 I CA -0.177 60.980 61.300 -0.237 0.000 1.142 48 I CB 0.409 38.096 38.000 -0.520 0.000 1.289 48 I HN 0.487 nan 8.210 nan 0.000 0.453 49 L N 5.345 126.527 121.223 -0.069 0.000 2.347 49 L HA 0.538 4.879 4.340 0.000 0.000 0.268 49 L C 0.148 177.075 176.870 0.096 0.000 1.019 49 L CA -0.444 54.400 54.840 0.006 0.000 0.806 49 L CB 0.521 42.588 42.059 0.014 0.000 1.339 49 L HN 0.531 nan 8.230 nan 0.000 0.463 50 N N 0.221 118.983 118.700 0.104 0.000 2.537 50 N HA -0.167 4.573 4.740 0.000 0.000 0.286 50 N C -0.801 174.844 175.510 0.225 0.000 1.245 50 N CA 0.480 53.607 53.050 0.128 0.000 0.704 50 N CB -1.047 37.497 38.487 0.095 0.000 0.910 50 N HN 0.346 nan 8.380 nan 0.000 0.542 51 V N 1.704 121.746 119.914 0.213 0.000 2.368 51 V HA 0.230 4.350 4.120 0.000 0.000 0.266 51 V C 0.309 176.416 176.094 0.022 0.000 1.045 51 V CA -0.257 62.195 62.300 0.252 0.000 0.899 51 V CB 0.336 32.336 31.823 0.295 0.000 1.006 51 V HN 0.302 nan 8.190 nan 0.000 0.470 52 K N 4.996 125.315 120.400 -0.134 0.000 2.478 52 K HA 0.412 4.732 4.320 0.000 0.000 0.236 52 K C -0.485 176.005 176.600 -0.184 0.000 1.021 52 K CA -0.264 55.945 56.287 -0.129 0.000 1.010 52 K CB 1.276 33.711 32.500 -0.108 0.000 1.331 52 K HN 0.683 nan 8.250 nan 0.000 0.470 53 T N 1.411 115.888 114.554 -0.128 0.000 2.744 53 T HA 0.128 4.478 4.350 0.000 0.000 0.291 53 T C 0.314 174.969 174.700 -0.075 0.000 0.957 53 T CA -0.721 61.307 62.100 -0.121 0.000 1.002 53 T CB 0.916 69.712 68.868 -0.121 0.000 0.919 53 T HN 0.488 nan 8.240 nan 0.000 0.468 54 S N 2.606 118.287 115.700 -0.032 0.000 2.528 54 S HA 0.210 4.680 4.470 0.000 0.000 0.277 54 S C 0.985 175.638 174.600 0.089 0.000 1.297 54 S CA -0.840 57.373 58.200 0.022 0.000 1.052 54 S CB 1.184 64.407 63.200 0.037 0.000 0.917 54 S HN 0.720 nan 8.310 nan 0.000 0.492 55 E N 1.466 121.707 120.200 0.069 0.000 2.150 55 E HA -0.074 4.276 4.350 0.000 0.000 0.193 55 E C 0.181 176.923 176.600 0.237 0.000 0.985 55 E CA 0.869 57.321 56.400 0.088 0.000 0.814 55 E CB 0.144 29.872 29.700 0.047 0.000 0.752 55 E HN 0.721 nan 8.360 nan 0.000 0.466 56 E N 0.726 121.042 120.200 0.192 0.000 2.055 56 E HA 0.286 4.636 4.350 0.000 0.000 0.274 56 E C -0.489 176.145 176.600 0.057 0.000 0.949 56 E CA -0.338 56.139 56.400 0.128 0.000 0.775 56 E CB 1.424 31.160 29.700 0.059 0.000 1.097 56 E HN 0.077 nan 8.360 nan 0.000 0.404 57 G N 2.654 111.358 108.800 -0.159 0.000 2.473 57 G HA2 0.478 4.438 3.960 0.000 0.000 0.321 57 G HA3 0.478 4.438 3.960 0.000 0.000 0.321 57 G C -0.327 174.424 174.900 -0.248 0.000 1.200 57 G CA -0.738 44.067 45.100 -0.492 0.000 0.963 57 G HN 0.365 nan 8.290 nan 0.000 0.483 58 I N 0.646 121.143 120.570 -0.122 0.000 2.533 58 I HA 0.117 4.287 4.170 0.000 0.000 0.284 58 I C 0.301 176.449 176.117 0.052 0.000 1.109 58 I CA 0.232 61.524 61.300 -0.014 0.000 1.412 58 I CB 1.004 39.013 38.000 0.015 0.000 1.396 58 I HN 0.154 nan 8.210 nan 0.000 0.543 59 L N 7.740 128.986 121.223 0.038 0.000 2.265 59 L HA 0.503 4.843 4.340 0.000 0.000 0.289 59 L C -0.235 176.667 176.870 0.054 0.000 1.033 59 L CA -0.450 54.433 54.840 0.073 0.000 0.814 59 L CB 1.290 43.358 42.059 0.014 0.000 1.203 59 L HN 0.392 nan 8.230 nan 0.000 0.423 60 V N 4.365 124.342 119.914 0.106 0.000 3.234 60 V HA 0.241 4.361 4.120 0.000 0.000 0.317 60 V C 0.619 176.770 176.094 0.094 0.000 1.081 60 V CA 0.044 62.400 62.300 0.093 0.000 1.037 60 V CB 1.871 33.686 31.823 -0.013 0.000 1.148 60 V HN 0.716 nan 8.190 nan 0.000 0.453 61 F N 1.778 121.732 119.950 0.007 0.000 2.074 61 F HA 0.130 4.657 4.527 0.000 0.000 0.293 61 F C 2.342 178.160 175.800 0.030 0.000 1.116 61 F CA 2.030 60.040 58.000 0.017 0.000 1.212 61 F CB -1.120 37.882 39.000 0.003 0.000 0.998 61 F HN 0.664 nan 8.300 nan 0.000 0.471 62 G N -1.331 107.610 108.800 0.235 0.000 2.505 62 G HA2 -0.240 3.720 3.960 0.000 0.000 0.220 62 G HA3 -0.240 3.720 3.960 0.000 0.000 0.220 62 G C 0.302 175.281 174.900 0.133 0.000 1.145 62 G CA 1.322 46.509 45.100 0.146 0.000 0.761 62 G HN 0.272 nan 8.290 nan 0.000 0.571 63 D N -2.063 118.433 120.400 0.160 0.000 2.342 63 D HA 0.522 5.162 4.640 0.000 0.000 0.243 63 D C 1.206 177.599 176.300 0.155 0.000 1.019 63 D CA -0.081 54.029 54.000 0.183 0.000 0.864 63 D CB 1.580 42.573 40.800 0.322 0.000 1.315 63 D HN -0.061 nan 8.370 nan 0.000 0.468 64 G N 1.073 109.948 108.800 0.124 0.000 2.539 64 G HA2 0.243 4.203 3.960 0.000 0.000 0.215 64 G HA3 0.243 4.203 3.960 0.000 0.000 0.215 64 G C 0.609 175.611 174.900 0.170 0.000 1.141 64 G CA 0.556 45.727 45.100 0.117 0.000 0.806 64 G HN 0.629 nan 8.290 nan 0.000 0.533 65 A N 1.070 123.967 122.820 0.129 0.000 2.462 65 A HA 0.512 4.832 4.320 0.000 0.000 0.243 65 A C 1.059 178.664 177.584 0.034 0.000 1.076 65 A CA 0.404 52.465 52.037 0.040 0.000 0.773 65 A CB -0.066 18.840 19.000 -0.157 0.000 1.010 65 A HN 0.482 nan 8.150 nan 0.000 0.493 66 T N -0.683 113.906 114.554 0.059 0.000 2.788 66 T HA 0.503 4.853 4.350 0.000 0.000 0.287 66 T C -0.655 173.921 174.700 -0.207 0.000 1.007 66 T CA 0.190 62.312 62.100 0.035 0.000 1.005 66 T CB 0.299 69.224 68.868 0.095 0.000 1.012 66 T HN 0.417 nan 8.240 nan 0.000 0.530 67 Y N 0.071 120.311 120.300 -0.100 0.000 2.333 67 Y HA 0.334 4.884 4.550 0.000 0.000 0.324 67 Y C 0.498 176.324 175.900 -0.124 0.000 1.033 67 Y CA -1.018 57.062 58.100 -0.033 0.000 1.224 67 Y CB 1.206 39.666 38.460 0.000 0.000 1.120 67 Y HN 0.682 nan 8.280 nan 0.000 0.457 68 H N 1.827 120.965 119.070 0.113 0.000 2.479 68 H HA 0.278 4.834 4.556 0.000 0.000 0.335 68 H C -0.505 174.851 175.328 0.047 0.000 1.142 68 H CA -0.792 55.295 56.048 0.066 0.000 1.234 68 H CB 1.834 31.612 29.762 0.027 0.000 1.503 68 H HN 0.632 nan 8.280 nan 0.000 0.510 69 E N 1.311 121.590 120.200 0.133 0.000 2.354 69 E HA 0.266 4.616 4.350 0.000 0.000 0.269 69 E C -0.933 175.659 176.600 -0.014 0.000 1.036 69 E CA -0.352 56.078 56.400 0.050 0.000 0.876 69 E CB 1.848 31.563 29.700 0.025 0.000 1.009 69 E HN 0.124 nan 8.360 nan 0.000 0.416 70 V N 3.427 123.281 119.914 -0.099 0.000 2.808 70 V HA 0.228 4.348 4.120 0.000 0.000 0.308 70 V C -1.373 174.487 176.094 -0.390 0.000 1.099 70 V CA -0.550 61.578 62.300 -0.287 0.000 0.920 70 V CB 2.094 33.685 31.823 -0.386 0.000 1.014 70 V HN 0.649 nan 8.190 nan 0.000 0.425 71 E N 5.255 125.196 120.200 -0.431 0.000 2.179 71 E HA 0.575 4.925 4.350 0.000 0.000 0.275 71 E C -1.529 174.821 176.600 -0.417 0.000 0.945 71 E CA -0.297 55.918 56.400 -0.309 0.000 0.792 71 E CB 2.398 32.012 29.700 -0.144 0.000 1.125 71 E HN 0.593 nan 8.360 nan 0.000 0.397 72 F N 0.712 120.646 119.950 -0.027 0.000 2.620 72 F HA 0.355 4.882 4.527 0.000 0.000 0.320 72 F C -0.462 175.322 175.800 -0.027 0.000 1.069 72 F CA -1.027 56.953 58.000 -0.033 0.000 0.953 72 F CB 2.358 41.323 39.000 -0.059 0.000 1.322 72 F HN 0.335 nan 8.300 nan 0.000 0.479 73 D N 1.568 122.128 120.400 0.265 0.000 2.619 73 D HA 0.641 5.281 4.640 0.000 0.000 0.241 73 D C -0.897 175.426 176.300 0.039 0.000 1.087 73 D CA -0.278 53.789 54.000 0.111 0.000 0.851 73 D CB 2.381 43.232 40.800 0.085 0.000 1.474 73 D HN 0.271 nan 8.370 nan 0.000 0.478 74 M N 1.022 120.632 119.600 0.017 0.000 2.593 74 M HA 0.552 5.032 4.480 0.000 0.000 0.290 74 M C -1.134 175.177 176.300 0.018 0.000 1.244 74 M CA -0.781 54.512 55.300 -0.012 0.000 0.857 74 M CB 2.641 35.223 32.600 -0.030 0.000 1.738 74 M HN 0.189 nan 8.290 nan 0.000 0.461 75 I N 1.333 121.919 120.570 0.026 0.000 2.354 75 I HA 0.418 4.588 4.170 0.000 0.000 0.286 75 I C -0.626 175.552 176.117 0.101 0.000 1.007 75 I CA -0.344 60.999 61.300 0.072 0.000 1.167 75 I CB 1.443 39.485 38.000 0.069 0.000 1.320 75 I HN 0.589 nan 8.210 nan 0.000 0.458 76 T N 3.398 118.026 114.554 0.123 0.000 2.942 76 T HA 0.420 4.770 4.350 0.000 0.000 0.289 76 T C -1.181 173.615 174.700 0.159 0.000 1.044 76 T CA -0.694 61.474 62.100 0.114 0.000 1.023 76 T CB 1.880 70.781 68.868 0.055 0.000 1.123 76 T HN 0.332 nan 8.240 nan 0.000 0.512 77 Y N 1.222 121.508 120.300 -0.024 0.000 2.376 77 Y HA 0.579 5.130 4.550 0.000 0.000 0.326 77 Y C -0.790 175.042 175.900 -0.113 0.000 0.970 77 Y CA -0.882 57.136 58.100 -0.136 0.000 1.248 77 Y CB 0.893 39.257 38.460 -0.161 0.000 1.117 77 Y HN 0.503 nan 8.280 nan 0.000 0.476 78 V N 9.416 129.054 119.914 -0.459 0.000 2.370 78 V HA 0.530 4.650 4.120 0.000 0.000 0.279 78 V C -2.327 173.462 176.094 -0.509 0.000 1.029 78 V CA -2.343 59.760 62.300 -0.328 0.000 0.870 78 V CB 1.573 33.279 31.823 -0.195 0.000 0.984 78 V HN 0.694 nan 8.190 nan 0.000 0.451 79 P HA 0.218 nan 4.420 nan 0.000 0.208 79 P C -0.311 176.917 177.300 -0.120 0.000 1.863 79 P CA -0.124 62.865 63.100 -0.186 0.000 1.037 79 P CB 0.867 32.572 31.700 0.009 0.000 1.881 80 V N 2.791 122.617 119.914 -0.146 0.000 2.811 80 V HA 0.048 4.168 4.120 0.000 0.000 0.302 80 V C 0.748 176.800 176.094 -0.070 0.000 1.063 80 V CA -0.414 61.830 62.300 -0.093 0.000 1.088 80 V CB 1.728 33.497 31.823 -0.091 0.000 0.982 80 V HN 0.145 nan 8.190 nan 0.000 0.485 81 V N 7.492 127.377 119.914 -0.049 0.000 2.617 81 V HA 0.125 4.245 4.120 0.000 0.000 0.304 81 V C 0.478 176.551 176.094 -0.036 0.000 1.040 81 V CA 0.274 62.551 62.300 -0.037 0.000 1.149 81 V CB 0.259 32.066 31.823 -0.028 0.000 0.914 81 V HN 1.124 nan 8.190 nan 0.000 0.487 82 Q N 3.979 123.760 119.800 -0.031 0.000 2.398 82 Q HA -0.166 4.174 4.340 0.000 0.000 0.355 82 Q C -0.264 175.717 176.000 -0.032 0.000 1.334 82 Q CA 1.157 56.944 55.803 -0.027 0.000 0.993 82 Q CB -0.519 28.207 28.738 -0.020 0.000 1.112 82 Q HN 0.911 nan 8.270 nan 0.000 0.305 83 E N -0.189 119.991 120.200 -0.034 0.000 2.404 83 E HA 0.723 5.073 4.350 0.000 0.000 0.264 83 E C -1.085 175.501 176.600 -0.024 0.000 0.946 83 E CA -0.965 55.413 56.400 -0.036 0.000 0.806 83 E CB 2.300 31.967 29.700 -0.056 0.000 1.334 83 E HN 0.159 nan 8.360 nan 0.000 0.429 84 V N 1.321 121.224 119.914 -0.018 0.000 2.495 84 V HA 0.591 4.711 4.120 0.000 0.000 0.298 84 V C -1.281 174.816 176.094 0.006 0.000 1.031 84 V CA -0.448 61.847 62.300 -0.008 0.000 0.871 84 V CB 1.547 33.364 31.823 -0.010 0.000 0.988 84 V HN 0.339 nan 8.190 nan 0.000 0.432 85 V N 6.228 126.148 119.914 0.011 0.000 2.686 85 V HA 0.592 4.712 4.120 0.000 0.000 0.306 85 V C -0.498 175.613 176.094 0.030 0.000 1.065 85 V CA -0.402 61.917 62.300 0.032 0.000 0.894 85 V CB 2.200 34.046 31.823 0.038 0.000 1.004 85 V HN 1.020 nan 8.190 nan 0.000 0.424 86 E N 3.628 123.854 120.200 0.044 0.000 2.156 86 E HA 0.716 5.066 4.350 0.000 0.000 0.279 86 E C -0.171 176.458 176.600 0.048 0.000 0.965 86 E CA -0.211 56.212 56.400 0.039 0.000 0.789 86 E CB 1.904 31.627 29.700 0.038 0.000 1.098 86 E HN 0.980 nan 8.360 nan 0.000 0.397 87 G N 2.727 111.549 108.800 0.037 0.000 2.667 87 G HA2 0.202 4.162 3.960 0.000 0.000 0.294 87 G HA3 0.202 4.162 3.960 0.000 0.000 0.294 87 G C -1.270 173.650 174.900 0.034 0.000 1.467 87 G CA -0.687 44.437 45.100 0.040 0.000 0.852 87 G HN 0.390 nan 8.290 nan 0.000 0.521 88 E N 0.412 120.634 120.200 0.036 0.000 2.166 88 E HA 0.368 4.718 4.350 0.000 0.000 0.275 88 E C 0.104 176.731 176.600 0.046 0.000 0.941 88 E CA -0.807 55.615 56.400 0.038 0.000 0.784 88 E CB 2.993 32.714 29.700 0.034 0.000 1.115 88 E HN 0.442 nan 8.360 nan 0.000 0.399 89 V N 4.861 124.808 119.914 0.054 0.000 2.617 89 V HA -0.108 4.013 4.120 0.000 0.000 0.304 89 V C 0.763 176.904 176.094 0.078 0.000 1.040 89 V CA 0.404 62.750 62.300 0.077 0.000 1.149 89 V CB 0.311 32.189 31.823 0.092 0.000 0.914 89 V HN 0.706 nan 8.190 nan 0.000 0.487 90 L N 5.057 126.333 121.223 0.088 0.000 2.022 90 L HA 0.177 4.517 4.340 0.000 0.000 0.204 90 L C 1.390 178.306 176.870 0.076 0.000 1.076 90 L CA 1.565 56.448 54.840 0.072 0.000 0.749 90 L CB -0.289 41.807 42.059 0.061 0.000 0.903 90 L HN 0.769 nan 8.230 nan 0.000 0.439 91 Q N -0.567 119.285 119.800 0.087 0.000 2.303 91 Q HA 0.323 4.663 4.340 0.000 0.000 0.267 91 Q C -1.215 174.841 176.000 0.094 0.000 1.011 91 Q CA -0.493 55.342 55.803 0.053 0.000 0.740 91 Q CB 2.817 31.530 28.738 -0.042 0.000 1.250 91 Q HN 0.010 nan 8.270 nan 0.000 0.458 92 V N 2.984 122.971 119.914 0.122 0.000 2.637 92 V HA 0.100 4.220 4.120 0.000 0.000 0.296 92 V C -0.644 175.510 176.094 0.100 0.000 1.046 92 V CA 0.682 63.076 62.300 0.156 0.000 1.066 92 V CB 1.221 33.144 31.823 0.166 0.000 0.968 92 V HN 0.727 nan 8.190 nan 0.000 0.483 93 D N 3.578 124.073 120.400 0.159 0.000 2.525 93 D HA 0.449 5.089 4.640 0.000 0.000 0.249 93 D C 0.069 176.443 176.300 0.123 0.000 1.072 93 D CA -0.508 53.560 54.000 0.113 0.000 1.067 93 D CB 0.873 41.765 40.800 0.153 0.000 1.282 93 D HN 0.531 nan 8.370 nan 0.000 0.587 94 N N -0.634 118.125 118.700 0.098 0.000 2.314 94 N HA 0.098 4.838 4.740 0.000 0.000 0.200 94 N C 0.054 175.524 175.510 -0.067 0.000 1.135 94 N CA 0.210 53.266 53.050 0.008 0.000 0.835 94 N CB 0.162 38.621 38.487 -0.048 0.000 0.989 94 N HN 0.351 nan 8.380 nan 0.000 0.478 95 Y N -1.007 119.319 120.300 0.045 0.000 2.500 95 Y HA 0.410 4.960 4.550 0.000 0.000 0.284 95 Y C 1.730 177.569 175.900 -0.101 0.000 1.118 95 Y CA 0.611 58.720 58.100 0.014 0.000 1.241 95 Y CB 0.651 39.230 38.460 0.198 0.000 1.171 95 Y HN 0.040 nan 8.280 nan 0.000 0.540 96 G N -0.470 108.468 108.800 0.230 0.000 2.512 96 G HA2 0.209 4.169 3.960 0.000 0.000 0.181 96 G HA3 0.209 4.169 3.960 0.000 0.000 0.181 96 G C -1.753 173.272 174.900 0.207 0.000 1.173 96 G CA -0.895 44.268 45.100 0.105 0.000 0.988 96 G HN -0.121 nan 8.290 nan 0.000 0.485 97 I N 0.761 121.394 120.570 0.104 0.000 2.377 97 I HA 0.488 4.658 4.170 0.000 0.000 0.293 97 I C -1.114 175.043 176.117 0.066 0.000 0.987 97 I CA -0.489 60.893 61.300 0.138 0.000 1.185 97 I CB 1.622 39.656 38.000 0.056 0.000 1.341 97 I HN 0.189 nan 8.210 nan 0.000 0.455 98 F N 6.387 126.350 119.950 0.023 0.000 2.293 98 F HA 0.389 4.916 4.527 0.000 0.000 0.370 98 F C 0.064 175.870 175.800 0.011 0.000 1.090 98 F CA -0.644 57.363 58.000 0.012 0.000 1.133 98 F CB 1.408 40.410 39.000 0.004 0.000 1.360 98 F HN 0.102 nan 8.300 nan 0.000 0.489 99 V N 5.246 125.204 119.914 0.074 0.000 2.459 99 V HA 0.411 4.532 4.120 0.000 0.000 0.295 99 V C -0.112 176.004 176.094 0.037 0.000 1.029 99 V CA -0.670 61.663 62.300 0.054 0.000 0.874 99 V CB 1.295 33.132 31.823 0.024 0.000 0.985 99 V HN 0.655 nan 8.190 nan 0.000 0.438 100 N N 4.903 123.627 118.700 0.041 0.000 2.475 100 N HA 0.196 4.936 4.740 0.000 0.000 0.267 100 N C 0.055 175.573 175.510 0.012 0.000 1.169 100 N CA -0.068 52.992 53.050 0.017 0.000 0.947 100 N CB 1.330 39.828 38.487 0.018 0.000 1.061 100 N HN 0.611 nan 8.380 nan 0.000 0.466 101 L N 1.859 123.073 121.223 -0.016 0.000 2.728 101 L HA 0.371 4.711 4.340 0.000 0.000 0.238 101 L C 1.380 178.234 176.870 -0.027 0.000 1.143 101 L CA -0.115 54.733 54.840 0.013 0.000 0.937 101 L CB 0.178 42.264 42.059 0.043 0.000 1.225 101 L HN 0.776 nan 8.230 nan 0.000 0.507 102 G N 0.058 108.812 108.800 -0.077 0.000 1.894 102 G HA2 -0.113 3.847 3.960 0.000 0.000 0.076 102 G HA3 -0.113 3.847 3.960 0.000 0.000 0.076 102 G C -1.955 172.855 174.900 -0.150 0.000 0.954 102 G CA 0.093 45.146 45.100 -0.077 0.000 1.214 102 G HN -0.068 nan 8.290 nan 0.000 0.409 103 P HA 0.246 nan 4.420 nan 0.000 0.245 103 P C 0.492 177.663 177.300 -0.216 0.000 1.212 103 P CA 0.824 63.800 63.100 -0.208 0.000 0.774 103 P CB 0.137 31.709 31.700 -0.215 0.000 0.999 104 M N -0.264 119.170 119.600 -0.278 0.000 2.662 104 M HA 0.317 4.797 4.480 0.000 0.000 0.310 104 M C -0.645 175.600 176.300 -0.092 0.000 1.204 104 M CA -0.797 54.391 55.300 -0.187 0.000 0.891 104 M CB 2.041 34.498 32.600 -0.238 0.000 1.732 104 M HN -0.304 nan 8.290 nan 0.000 0.467 105 D N 0.933 121.310 120.400 -0.039 0.000 2.225 105 D HA 0.521 5.161 4.640 0.000 0.000 0.249 105 D C -0.148 176.128 176.300 -0.040 0.000 1.052 105 D CA -0.056 53.948 54.000 0.007 0.000 0.909 105 D CB 1.552 42.398 40.800 0.076 0.000 1.186 105 D HN 0.752 nan 8.370 nan 0.000 0.431 106 G N 0.227 108.986 108.800 -0.068 0.000 2.379 106 G HA2 0.515 4.475 3.960 0.000 0.000 0.327 106 G HA3 0.515 4.475 3.960 0.000 0.000 0.327 106 G C -0.639 174.017 174.900 -0.407 0.000 1.145 106 G CA -0.512 44.495 45.100 -0.154 0.000 0.905 106 G HN 0.259 nan 8.290 nan 0.000 0.466 107 L N 2.820 123.798 121.223 -0.409 0.000 2.839 107 L HA 0.233 4.573 4.340 0.000 0.000 0.259 107 L C 0.383 177.066 176.870 -0.312 0.000 1.369 107 L CA -0.406 54.055 54.840 -0.631 0.000 0.845 107 L CB 1.363 43.133 42.059 -0.480 0.000 1.181 107 L HN 0.388 nan 8.230 nan 0.000 0.529 108 V N 1.284 121.058 119.914 -0.233 0.000 2.415 108 V HA 0.129 4.249 4.120 0.000 0.000 0.267 108 V C 0.603 176.692 176.094 -0.009 0.000 1.042 108 V CA -0.108 62.143 62.300 -0.082 0.000 1.000 108 V CB 0.239 32.023 31.823 -0.065 0.000 1.015 108 V HN 0.519 nan 8.190 nan 0.000 0.478 109 H N 6.010 125.063 119.070 -0.028 0.000 2.745 109 H HA 0.107 4.663 4.556 0.000 0.000 0.373 109 H C 1.022 176.381 175.328 0.051 0.000 1.226 109 H CA 0.029 56.099 56.048 0.037 0.000 1.435 109 H CB 1.244 31.034 29.762 0.046 0.000 1.461 109 H HN 0.613 nan 8.280 nan 0.000 0.616 110 I N 1.920 122.299 120.570 -0.318 0.000 2.142 110 I HA -0.292 3.878 4.170 0.000 0.000 0.240 110 I C 2.681 178.885 176.117 0.146 0.000 1.078 110 I CA 1.740 62.995 61.300 -0.075 0.000 1.343 110 I CB -1.464 36.458 38.000 -0.131 0.000 1.046 110 I HN 0.584 nan 8.210 nan 0.000 0.405 111 S N 0.464 116.370 115.700 0.344 0.000 2.442 111 S HA -0.196 4.274 4.470 0.000 0.000 0.236 111 S C 1.619 176.333 174.600 0.189 0.000 1.007 111 S CA 0.785 59.151 58.200 0.277 0.000 0.965 111 S CB -0.572 62.785 63.200 0.262 0.000 0.773 111 S HN 0.571 nan 8.310 nan 0.000 0.504 112 Q N 0.298 120.211 119.800 0.188 0.000 2.365 112 Q HA 0.348 4.689 4.340 0.000 0.000 0.203 112 Q C -0.232 175.798 176.000 0.050 0.000 0.929 112 Q CA 0.230 56.090 55.803 0.095 0.000 0.948 112 Q CB -0.084 28.703 28.738 0.081 0.000 1.043 112 Q HN 0.653 nan 8.270 nan 0.000 0.505 113 I N 0.816 121.425 120.570 0.064 0.000 2.578 113 I HA 0.117 4.287 4.170 0.000 0.000 0.284 113 I C 0.110 176.278 176.117 0.085 0.000 1.156 113 I CA -0.409 60.903 61.300 0.020 0.000 1.165 113 I CB 1.028 39.022 38.000 -0.010 0.000 1.567 113 I HN -0.160 nan 8.210 nan 0.000 0.546 114 T N 0.981 115.590 114.554 0.091 0.000 2.919 114 T HA 0.049 4.399 4.350 0.000 0.000 0.302 114 T C 0.488 175.310 174.700 0.204 0.000 1.031 114 T CA 0.553 62.745 62.100 0.153 0.000 1.127 114 T CB 1.005 69.936 68.868 0.104 0.000 0.952 114 T HN 0.638 nan 8.240 nan 0.000 0.540 115 D N 1.474 122.043 120.400 0.281 0.000 2.409 115 D HA 0.199 4.839 4.640 0.000 0.000 0.301 115 D C 0.655 177.085 176.300 0.217 0.000 1.095 115 D CA 0.215 54.389 54.000 0.290 0.000 0.929 115 D CB 0.807 41.801 40.800 0.325 0.000 1.623 115 D HN 0.549 nan 8.370 nan 0.000 0.506 116 D N -1.258 119.266 120.400 0.206 0.000 3.268 116 D HA 0.134 4.774 4.640 0.000 0.000 0.173 116 D C 0.099 176.430 176.300 0.052 0.000 1.219 116 D CA 0.232 54.291 54.000 0.099 0.000 1.514 116 D CB 0.212 41.050 40.800 0.063 0.000 1.174 116 D HN -0.096 nan 8.370 nan 0.000 0.170 117 T N 1.151 115.700 114.554 -0.008 0.000 3.330 117 T HA 0.284 4.634 4.350 0.000 0.000 0.249 117 T C 0.868 175.550 174.700 -0.031 0.000 0.980 117 T CA -0.010 62.077 62.100 -0.022 0.000 0.920 117 T CB 0.029 68.871 68.868 -0.043 0.000 1.065 117 T HN 0.186 nan 8.240 nan 0.000 0.588 118 L N -1.249 119.983 121.223 0.015 0.000 5.308 118 L HA -0.215 4.125 4.340 0.000 0.000 0.421 118 L C 0.694 177.570 176.870 0.010 0.000 0.927 118 L CA 1.431 56.311 54.840 0.067 0.000 1.529 118 L CB -1.286 40.811 42.059 0.064 0.000 1.599 118 L HN 0.379 nan 8.230 nan 0.000 0.629 119 K N 0.674 120.959 120.400 -0.192 0.000 2.278 119 K HA 0.429 4.749 4.320 0.000 0.000 0.289 119 K C -1.031 175.244 176.600 -0.542 0.000 1.080 119 K CA 0.084 56.219 56.287 -0.252 0.000 0.934 119 K CB 0.134 32.505 32.500 -0.215 0.000 1.093 119 K HN 0.064 nan 8.250 nan 0.000 0.459 120 Y N 0.682 121.000 120.300 0.031 0.000 2.479 120 Y HA 0.244 4.794 4.550 0.000 0.000 0.338 120 Y C -0.389 175.516 175.900 0.008 0.000 1.055 120 Y CA -1.114 57.001 58.100 0.023 0.000 1.023 120 Y CB 2.047 40.527 38.460 0.033 0.000 1.287 120 Y HN 0.446 nan 8.280 nan 0.000 0.447 121 D N 1.780 122.278 120.400 0.164 0.000 2.646 121 D HA 0.296 4.936 4.640 0.000 0.000 0.245 121 D C -1.131 175.213 176.300 0.073 0.000 1.099 121 D CA -0.592 53.454 54.000 0.078 0.000 0.849 121 D CB 1.891 42.713 40.800 0.036 0.000 1.448 121 D HN 0.438 nan 8.370 nan 0.000 0.489 122 N N 0.438 119.159 118.700 0.036 0.000 2.430 122 N HA 0.302 5.042 4.740 0.000 0.000 0.292 122 N C -0.781 174.738 175.510 0.016 0.000 1.051 122 N CA -0.388 52.682 53.050 0.034 0.000 0.917 122 N CB 2.160 40.664 38.487 0.029 0.000 1.164 122 N HN 0.099 nan 8.380 nan 0.000 0.484 123 V N 3.081 123.010 119.914 0.025 0.000 2.481 123 V HA 0.293 4.413 4.120 0.000 0.000 0.286 123 V C 1.284 177.377 176.094 -0.001 0.000 1.042 123 V CA -0.447 61.861 62.300 0.012 0.000 0.928 123 V CB 1.135 32.971 31.823 0.021 0.000 0.986 123 V HN 0.651 nan 8.190 nan 0.000 0.462 124 R N 3.429 123.918 120.500 -0.020 0.000 2.307 124 R HA 0.049 4.389 4.340 0.000 0.000 0.199 124 R C 1.981 178.259 176.300 -0.036 0.000 1.000 124 R CA 0.851 56.925 56.100 -0.043 0.000 1.023 124 R CB -0.147 30.125 30.300 -0.047 0.000 0.908 124 R HN 0.970 nan 8.270 nan 0.000 0.473 125 G N 0.727 109.521 108.800 -0.011 0.000 2.462 125 G HA2 -0.202 3.758 3.960 0.000 0.000 0.220 125 G HA3 -0.202 3.758 3.960 0.000 0.000 0.220 125 G C 1.090 175.998 174.900 0.012 0.000 1.121 125 G CA 0.775 45.875 45.100 0.000 0.000 0.758 125 G HN 0.204 nan 8.290 nan 0.000 0.559 126 I N -0.802 119.783 120.570 0.025 0.000 4.154 126 I HA 0.337 4.507 4.170 0.000 0.000 0.334 126 I C 1.286 177.392 176.117 -0.018 0.000 1.371 126 I CA -0.188 61.156 61.300 0.073 0.000 1.110 126 I CB 0.427 38.519 38.000 0.154 0.000 1.085 126 I HN 0.073 nan 8.210 nan 0.000 0.398 127 I N -1.463 119.039 120.570 -0.113 0.000 4.205 127 I HA -0.405 3.765 4.170 0.000 0.000 0.094 127 I C 0.453 176.399 176.117 -0.284 0.000 0.521 127 I CA 1.126 62.259 61.300 -0.278 0.000 1.179 127 I CB -1.370 36.344 38.000 -0.477 0.000 1.046 127 I HN 0.009 nan 8.210 nan 0.000 0.179 128 F N 1.443 121.397 119.950 0.006 0.000 2.399 128 F HA 0.488 5.015 4.527 0.000 0.000 0.313 128 F C 1.514 177.321 175.800 0.011 0.000 1.202 128 F CA 0.296 58.301 58.000 0.009 0.000 1.192 128 F CB 0.175 39.180 39.000 0.009 0.000 1.256 128 F HN -0.043 nan 8.300 nan 0.000 0.558 129 G N 0.587 109.525 108.800 0.230 0.000 2.333 129 G HA2 0.457 4.417 3.960 0.000 0.000 0.290 129 G HA3 0.457 4.417 3.960 0.000 0.000 0.290 129 G C -1.119 173.836 174.900 0.091 0.000 1.150 129 G CA -0.464 44.709 45.100 0.122 0.000 0.895 129 G HN 0.626 nan 8.290 nan 0.000 0.444 130 E N 1.903 122.145 120.200 0.070 0.000 2.216 130 E HA 0.280 4.631 4.350 0.000 0.000 0.260 130 E C -0.762 175.866 176.600 0.047 0.000 0.880 130 E CA -0.561 55.870 56.400 0.053 0.000 0.765 130 E CB 2.305 32.043 29.700 0.064 0.000 1.174 130 E HN 0.356 nan 8.360 nan 0.000 0.417 131 K N 1.785 122.184 120.400 -0.002 0.000 2.575 131 K HA 0.245 4.565 4.320 0.000 0.000 0.236 131 K C -0.592 176.013 176.600 0.008 0.000 0.976 131 K CA -0.475 55.784 56.287 -0.047 0.000 0.985 131 K CB 1.513 33.774 32.500 -0.397 0.000 1.198 131 K HN 0.422 nan 8.250 nan 0.000 0.464 132 S N 2.978 118.779 115.700 0.169 0.000 3.378 132 S HA -0.194 4.276 4.470 0.000 0.000 0.365 132 S C -0.199 174.443 174.600 0.071 0.000 0.951 132 S CA 1.195 59.493 58.200 0.163 0.000 1.274 132 S CB -1.119 62.265 63.200 0.306 0.000 0.915 132 S HN 0.841 nan 8.310 nan 0.000 0.513 133 K N -1.653 118.771 120.400 0.040 0.000 3.192 133 K HA -0.202 4.119 4.320 0.000 0.000 0.278 133 K C -0.401 176.194 176.600 -0.009 0.000 1.164 133 K CA 1.165 57.461 56.287 0.014 0.000 0.816 133 K CB -0.922 31.586 32.500 0.013 0.000 1.256 133 K HN 0.568 nan 8.250 nan 0.000 0.497 134 K N 0.489 120.877 120.400 -0.019 0.000 2.535 134 K HA 0.339 4.659 4.320 0.000 0.000 0.251 134 K C -0.979 175.603 176.600 -0.030 0.000 0.942 134 K CA -0.728 55.536 56.287 -0.038 0.000 0.798 134 K CB 2.925 35.387 32.500 -0.064 0.000 1.267 134 K HN 0.016 nan 8.250 nan 0.000 0.434 135 V N 5.437 125.339 119.914 -0.020 0.000 2.439 135 V HA 0.336 4.456 4.120 0.000 0.000 0.271 135 V C -0.970 175.128 176.094 0.007 0.000 1.040 135 V CA 0.193 62.487 62.300 -0.011 0.000 1.002 135 V CB -0.129 31.680 31.823 -0.023 0.000 1.000 135 V HN 0.575 nan 8.190 nan 0.000 0.477 136 I N 7.320 127.898 120.570 0.014 0.000 2.641 136 I HA 0.497 4.667 4.170 0.000 0.000 0.275 136 I C -0.183 175.967 176.117 0.056 0.000 1.129 136 I CA 0.036 61.355 61.300 0.032 0.000 1.094 136 I CB 1.307 39.319 38.000 0.019 0.000 1.232 136 I HN 0.832 nan 8.210 nan 0.000 0.503 137 Q N 2.948 122.782 119.800 0.057 0.000 2.776 137 Q HA 0.655 4.995 4.340 0.000 0.000 0.347 137 Q C 0.087 176.134 176.000 0.080 0.000 0.749 137 Q CA -1.176 54.692 55.803 0.108 0.000 0.866 137 Q CB 0.978 29.806 28.738 0.150 0.000 1.270 137 Q HN 0.071 nan 8.270 nan 0.000 0.512 138 K N -0.801 119.674 120.400 0.124 0.000 1.779 138 K HA -0.225 4.095 4.320 0.000 0.000 0.128 138 K C 0.027 176.681 176.600 0.090 0.000 1.288 138 K CA 1.750 58.084 56.287 0.078 0.000 0.398 138 K CB -1.613 30.845 32.500 -0.070 0.000 0.609 138 K HN 0.984 nan 8.250 nan 0.000 0.874 139 G N 1.483 110.312 108.800 0.048 0.000 4.904 139 G HA2 0.358 4.318 3.960 0.000 0.000 0.265 139 G HA3 0.358 4.318 3.960 0.000 0.000 0.265 139 G C -1.147 173.774 174.900 0.036 0.000 1.227 139 G CA -0.297 44.833 45.100 0.050 0.000 0.926 139 G HN 0.316 nan 8.290 nan 0.000 0.581 140 D N 0.899 121.320 120.400 0.035 0.000 2.360 140 D HA 0.213 4.853 4.640 0.000 0.000 0.242 140 D C 0.667 176.988 176.300 0.035 0.000 1.184 140 D CA 0.152 54.170 54.000 0.030 0.000 0.930 140 D CB 1.001 41.820 40.800 0.032 0.000 1.161 140 D HN -0.049 nan 8.370 nan 0.000 0.447 141 K N 0.391 120.811 120.400 0.034 0.000 2.451 141 K HA 0.267 4.587 4.320 0.000 0.000 0.280 141 K C -0.699 175.921 176.600 0.033 0.000 1.020 141 K CA -0.021 56.286 56.287 0.034 0.000 1.008 141 K CB 0.964 33.486 32.500 0.036 0.000 0.917 141 K HN 0.117 nan 8.250 nan 0.000 0.478 142 V N 3.683 123.611 119.914 0.024 0.000 3.049 142 V HA 0.429 4.549 4.120 0.000 0.000 0.309 142 V C -1.195 174.897 176.094 -0.005 0.000 1.148 142 V CA -0.891 61.412 62.300 0.006 0.000 0.990 142 V CB 2.419 34.242 31.823 0.001 0.000 1.039 142 V HN 0.748 nan 8.190 nan 0.000 0.430 143 R N 2.629 123.111 120.500 -0.031 0.000 2.621 143 R HA 0.902 5.243 4.340 0.000 0.000 0.292 143 R C -1.012 175.252 176.300 -0.060 0.000 0.969 143 R CA -0.290 55.791 56.100 -0.032 0.000 0.887 143 R CB 2.114 32.399 30.300 -0.026 0.000 1.180 143 R HN 0.947 nan 8.270 nan 0.000 0.450 144 A N 2.469 125.264 122.820 -0.041 0.000 2.610 144 A HA 0.597 4.917 4.320 0.000 0.000 0.291 144 A C -1.359 176.206 177.584 -0.031 0.000 1.086 144 A CA -0.906 51.101 52.037 -0.049 0.000 0.677 144 A CB 1.577 20.544 19.000 -0.054 0.000 1.278 144 A HN 0.680 nan 8.150 nan 0.000 0.414 145 R N 0.244 120.724 120.500 -0.032 0.000 2.393 145 R HA 0.537 4.877 4.340 0.000 0.000 0.310 145 R C -0.323 175.962 176.300 -0.026 0.000 0.968 145 R CA -0.639 55.447 56.100 -0.024 0.000 0.867 145 R CB 2.047 32.336 30.300 -0.019 0.000 1.124 145 R HN 0.627 nan 8.270 nan 0.000 0.450 146 V N 5.080 124.979 119.914 -0.024 0.000 2.740 146 V HA -0.005 4.115 4.120 0.000 0.000 0.303 146 V C 0.651 176.730 176.094 -0.024 0.000 1.054 146 V CA 0.506 62.791 62.300 -0.025 0.000 1.106 146 V CB 0.325 32.134 31.823 -0.023 0.000 0.957 146 V HN 0.718 nan 8.190 nan 0.000 0.486 147 I N 4.123 124.679 120.570 -0.024 0.000 3.393 147 I HA 0.174 4.344 4.170 0.000 0.000 0.250 147 I C 1.144 177.248 176.117 -0.021 0.000 1.122 147 I CA 1.132 62.419 61.300 -0.021 0.000 1.484 147 I CB -0.327 37.661 38.000 -0.020 0.000 1.468 147 I HN 0.784 nan 8.210 nan 0.000 0.461 148 S N 0.913 116.600 115.700 -0.022 0.000 2.681 148 S HA 0.709 5.179 4.470 0.000 0.000 0.299 148 S C -0.506 174.083 174.600 -0.018 0.000 1.113 148 S CA -0.526 57.663 58.200 -0.020 0.000 1.013 148 S CB 2.666 65.855 63.200 -0.019 0.000 1.076 148 S HN 0.038 nan 8.310 nan 0.000 0.534 149 V N -0.213 119.692 119.914 -0.015 0.000 2.932 149 V HA 0.828 4.948 4.120 0.000 0.000 0.307 149 V C -1.437 174.653 176.094 -0.007 0.000 1.147 149 V CA -0.175 62.118 62.300 -0.010 0.000 0.951 149 V CB 1.741 33.557 31.823 -0.011 0.000 1.031 149 V HN 1.614 nan 8.190 nan 0.000 0.426 150 A N 4.157 126.975 122.820 -0.003 0.000 2.429 150 A HA 0.919 5.239 4.320 0.000 0.000 0.289 150 A C -0.641 176.946 177.584 0.005 0.000 1.043 150 A CA 0.113 52.150 52.037 -0.000 0.000 0.722 150 A CB 1.836 20.834 19.000 -0.003 0.000 1.243 150 A HN 1.885 nan 8.150 nan 0.000 0.415 151 S N 1.088 116.792 115.700 0.007 0.000 2.614 151 S HA 0.681 5.151 4.470 0.000 0.000 0.275 151 S C -0.449 174.157 174.600 0.010 0.000 1.161 151 S CA -0.442 57.765 58.200 0.011 0.000 0.969 151 S CB 1.184 64.396 63.200 0.020 0.000 1.059 151 S HN 0.865 nan 8.310 nan 0.000 0.482 152 T N 2.913 117.472 114.554 0.009 0.000 2.814 152 T HA 0.466 4.816 4.350 0.000 0.000 0.297 152 T C 0.457 175.163 174.700 0.010 0.000 0.956 152 T CA -0.432 61.672 62.100 0.007 0.000 1.123 152 T CB 1.153 70.024 68.868 0.004 0.000 0.902 152 T HN 0.822 nan 8.240 nan 0.000 0.528 158 P HA 0.627 nan 4.420 nan 0.000 0.294 158 P C -0.979 176.324 177.300 0.004 0.000 1.294 158 P CA -0.550 62.555 63.100 0.010 0.000 0.827 158 P CB 1.580 33.290 31.700 0.017 0.000 0.992 159 R N 2.238 122.740 120.500 0.004 0.000 2.673 159 R HA 0.625 4.965 4.340 0.000 0.000 0.281 159 R C -0.995 175.299 176.300 -0.010 0.000 0.991 159 R CA -0.832 55.264 56.100 -0.007 0.000 0.896 159 R CB 1.762 32.056 30.300 -0.010 0.000 1.201 159 R HN 0.391 nan 8.270 nan 0.000 0.457 160 I N 2.019 122.573 120.570 -0.027 0.000 2.436 160 I HA 0.438 4.608 4.170 0.000 0.000 0.289 160 I C -0.530 175.550 176.117 -0.062 0.000 1.010 160 I CA -0.721 60.563 61.300 -0.028 0.000 1.098 160 I CB 1.809 39.806 38.000 -0.006 0.000 1.266 160 I HN 0.701 nan 8.210 nan 0.000 0.434 161 A N 7.813 130.604 122.820 -0.050 0.000 2.323 161 A HA 0.762 5.082 4.320 0.000 0.000 0.305 161 A C -0.606 176.951 177.584 -0.045 0.000 1.275 161 A CA -0.378 51.624 52.037 -0.058 0.000 0.804 161 A CB 0.461 19.435 19.000 -0.042 0.000 1.152 161 A HN 0.531 nan 8.150 nan 0.000 0.487 162 L N 1.137 122.327 121.223 -0.055 0.000 2.440 162 L HA 0.842 5.182 4.340 0.000 0.000 0.262 162 L C 0.573 177.423 176.870 -0.033 0.000 1.072 162 L CA -0.122 54.691 54.840 -0.043 0.000 0.798 162 L CB 1.210 43.239 42.059 -0.051 0.000 1.307 162 L HN 0.587 nan 8.230 nan 0.000 0.475 163 T N 0.131 114.664 114.554 -0.035 0.000 2.889 163 T HA 0.620 4.970 4.350 0.000 0.000 0.315 163 T C -0.855 173.809 174.700 -0.060 0.000 1.291 163 T CA -0.520 61.560 62.100 -0.033 0.000 1.028 163 T CB 1.555 70.410 68.868 -0.022 0.000 1.235 163 T HN 0.401 nan 8.240 nan 0.000 0.491 164 M N 2.349 121.902 119.600 -0.079 0.000 1.960 164 M HA 0.435 4.915 4.480 0.000 0.000 0.271 164 M C 0.822 177.037 176.300 -0.140 0.000 0.862 164 M CA -0.520 54.691 55.300 -0.148 0.000 0.854 164 M CB 1.636 34.096 32.600 -0.233 0.000 1.575 164 M HN 0.386 nan 8.290 nan 0.000 0.375 165 R N 0.110 120.550 120.500 -0.101 0.000 2.287 165 R HA 0.258 4.598 4.340 0.000 0.000 0.197 165 R C 0.173 176.425 176.300 -0.080 0.000 0.900 165 R CA 0.436 56.497 56.100 -0.064 0.000 1.052 165 R CB 0.818 31.105 30.300 -0.023 0.000 1.117 165 R HN 0.610 nan 8.270 nan 0.000 0.568 166 Q N 1.267 121.008 119.800 -0.098 0.000 2.230 166 Q HA 0.173 4.513 4.340 0.000 0.000 0.248 166 Q C -1.815 174.034 176.000 -0.252 0.000 0.915 166 Q CA -1.926 53.803 55.803 -0.123 0.000 0.900 166 Q CB 1.429 30.164 28.738 -0.005 0.000 1.229 166 Q HN -0.021 nan 8.270 nan 0.000 0.439 167 P HA -0.166 nan 4.420 nan 0.000 0.234 167 P C -0.161 177.013 177.300 -0.210 0.000 1.162 167 P CA 1.370 64.359 63.100 -0.186 0.000 0.759 167 P CB 0.079 31.669 31.700 -0.182 0.000 0.813 168 Y N -1.160 119.126 120.300 -0.023 0.000 2.482 168 Y HA 0.233 4.783 4.550 0.000 0.000 0.270 168 Y C 1.047 176.882 175.900 -0.108 0.000 1.152 168 Y CA -0.263 57.826 58.100 -0.019 0.000 1.292 168 Y CB -0.289 38.166 38.460 -0.008 0.000 1.070 168 Y HN -0.169 nan 8.280 nan 0.000 0.528 169 L N -0.571 120.550 121.223 -0.169 0.000 2.346 169 L HA 0.807 5.147 4.340 0.000 0.000 0.276 169 L C 0.583 177.127 176.870 -0.544 0.000 1.006 169 L CA 0.094 54.786 54.840 -0.247 0.000 0.817 169 L CB 1.778 43.725 42.059 -0.186 0.000 1.272 169 L HN 0.208 nan 8.230 nan 0.000 0.421 170 G N 1.623 110.201 108.800 -0.369 0.000 2.295 170 G HA2 -0.015 3.945 3.960 0.000 0.000 0.155 170 G HA3 -0.015 3.945 3.960 0.000 0.000 0.155 170 G C -0.921 173.897 174.900 -0.137 0.000 1.307 170 G CA -0.892 43.955 45.100 -0.421 0.000 1.140 170 G HN 0.395 nan 8.290 nan 0.000 0.470 171 K N -0.385 120.016 120.400 0.002 0.000 2.187 171 K HA 0.431 4.751 4.320 0.000 0.000 0.247 171 K C 1.100 177.789 176.600 0.147 0.000 1.019 171 K CA -0.380 55.983 56.287 0.126 0.000 0.893 171 K CB 0.703 33.333 32.500 0.218 0.000 1.025 171 K HN 0.208 nan 8.250 nan 0.000 0.500 172 L N 1.495 122.785 121.223 0.112 0.000 2.375 172 L HA -0.034 4.306 4.340 0.000 0.000 0.215 172 L C 1.788 178.726 176.870 0.114 0.000 1.108 172 L CA 1.376 56.279 54.840 0.105 0.000 0.830 172 L CB -0.172 41.927 42.059 0.067 0.000 0.959 172 L HN 0.630 nan 8.230 nan 0.000 0.457 173 E N -1.913 118.357 120.200 0.116 0.000 2.274 173 E HA -0.223 4.127 4.350 0.000 0.000 0.194 173 E C 1.783 178.450 176.600 0.111 0.000 0.996 173 E CA 0.731 57.184 56.400 0.087 0.000 0.840 173 E CB -0.094 29.641 29.700 0.058 0.000 0.772 173 E HN 0.512 nan 8.360 nan 0.000 0.491 174 W N 1.127 122.425 121.300 -0.003 0.000 2.354 174 W HA -0.189 4.471 4.660 0.000 0.000 0.315 174 W C 1.942 178.463 176.519 0.003 0.000 1.206 174 W CA 0.967 58.309 57.345 -0.005 0.000 1.290 174 W CB 0.045 29.502 29.460 -0.004 0.000 1.152 174 W HN -0.000 nan 8.180 nan 0.000 0.489 175 I N -0.874 119.902 120.570 0.343 0.000 2.193 175 I HA -0.244 3.926 4.170 0.000 0.000 0.240 175 I C 2.446 178.641 176.117 0.130 0.000 1.084 175 I CA 1.977 63.425 61.300 0.246 0.000 1.365 175 I CB -2.061 36.059 38.000 0.199 0.000 1.064 175 I HN -0.033 nan 8.210 nan 0.000 0.410 176 T N 0.871 115.482 114.554 0.095 0.000 2.803 176 T HA -0.148 4.202 4.350 0.000 0.000 0.269 176 T C 1.122 175.835 174.700 0.022 0.000 1.052 176 T CA 1.225 63.357 62.100 0.053 0.000 1.136 176 T CB 0.051 68.945 68.868 0.042 0.000 0.864 176 T HN 0.360 nan 8.240 nan 0.000 0.467 177 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 177 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 177 Q CA 0.000 55.775 55.803 -0.046 0.000 1.022 177 Q CB 0.000 28.692 28.738 -0.078 0.000 1.108 177 Q HN 0.000 nan 8.270 nan 0.000 0.481