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 3mk3_1_w DATA FIRST_RESID 1 DATA SEQUENCE MNIIKANVAA PDARVAITIA RFNQFINDSL LDGAVDALTR IGQVKDDNIT DATA SEQUENCE VVWVPGAYEL PLATEALAKS GKYDAVVALG TVIRGGTAHF EYVAGGASNG DATA SEQUENCE LASVAQDSGV PVAFGVLTTE SIEQAIERAG TKAGNKGAEA ALTALEMINV DATA SEQUENCE LKAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 N N 5.042 123.741 118.700 -0.001 0.000 2.524 2 N HA 0.796 5.536 4.740 0.000 0.000 0.283 2 N C -1.319 174.191 175.510 -0.001 0.000 1.142 2 N CA -0.667 52.382 53.050 -0.001 0.000 0.984 2 N CB 1.553 40.040 38.487 -0.001 0.000 1.155 2 N HN 0.629 nan 8.380 nan 0.000 0.467 3 I N 1.046 121.616 120.570 -0.000 0.000 2.730 3 I HA 0.359 4.529 4.170 0.000 0.000 0.298 3 I C -0.663 175.453 176.117 -0.000 0.000 1.089 3 I CA -1.027 60.272 61.300 -0.000 0.000 1.041 3 I CB 2.198 40.198 38.000 -0.000 0.000 1.235 3 I HN 0.518 nan 8.210 nan 0.000 0.423 4 I N 5.252 125.822 120.570 -0.000 0.000 2.390 4 I HA 0.337 4.507 4.170 0.000 0.000 0.283 4 I C -0.619 175.498 176.117 0.000 0.000 1.016 4 I CA -0.665 60.635 61.300 0.000 0.000 1.151 4 I CB 0.992 38.992 38.000 0.000 0.000 1.293 4 I HN 0.371 nan 8.210 nan 0.000 0.458 5 K N 5.558 125.958 120.400 0.000 0.000 2.274 5 K HA 0.763 5.083 4.320 0.000 0.000 0.262 5 K C -0.454 176.146 176.600 0.001 0.000 0.961 5 K CA -0.501 55.786 56.287 0.001 0.000 0.833 5 K CB 2.841 35.342 32.500 0.001 0.000 1.102 5 K HN 0.625 nan 8.250 nan 0.000 0.436 6 A N 2.818 125.639 122.820 0.001 0.000 2.256 6 A HA 0.370 4.690 4.320 0.000 0.000 0.318 6 A C -0.409 177.176 177.584 0.002 0.000 1.103 6 A CA -0.704 51.334 52.037 0.002 0.000 0.860 6 A CB 0.699 19.700 19.000 0.002 0.000 1.182 6 A HN 0.861 nan 8.150 nan 0.000 0.501 7 N N -0.717 117.984 118.700 0.002 0.000 2.404 7 N HA 0.356 5.096 4.740 0.000 0.000 0.297 7 N C 0.685 176.196 175.510 0.002 0.000 1.163 7 N CA -0.073 52.978 53.050 0.002 0.000 0.864 7 N CB 1.993 40.480 38.487 0.001 0.000 1.247 7 N HN 0.475 nan 8.380 nan 0.000 0.510 8 V N -0.335 119.580 119.914 0.001 0.000 3.129 8 V HA 0.322 4.442 4.120 0.000 0.000 0.259 8 V C 0.944 177.039 176.094 0.001 0.000 1.116 8 V CA 0.320 62.620 62.300 0.001 0.000 1.127 8 V CB -0.830 30.992 31.823 -0.000 0.000 0.742 8 V HN 0.592 nan 8.190 nan 0.000 0.474 9 A N 0.641 123.462 122.820 0.001 0.000 2.409 9 A HA 0.779 5.099 4.320 0.000 0.000 0.262 9 A C 0.401 177.987 177.584 0.003 0.000 1.113 9 A CA 0.461 52.499 52.037 0.002 0.000 0.790 9 A CB 0.045 19.046 19.000 0.002 0.000 1.046 9 A HN 1.756 nan 8.150 nan 0.000 0.496 10 A N 4.574 127.396 122.820 0.004 0.000 2.913 10 A HA 0.567 4.887 4.320 0.000 0.000 0.284 10 A C -2.177 175.411 177.584 0.007 0.000 1.273 10 A CA -0.441 51.599 52.037 0.006 0.000 0.899 10 A CB 0.557 19.561 19.000 0.007 0.000 1.444 10 A HN 0.508 nan 8.150 nan 0.000 0.586 11 P HA -0.021 nan 4.420 nan 0.000 0.220 11 P C 0.232 177.538 177.300 0.008 0.000 1.152 11 P CA 1.075 64.179 63.100 0.007 0.000 0.812 11 P CB 0.268 31.971 31.700 0.005 0.000 0.792 12 D N 0.074 120.478 120.400 0.007 0.000 2.323 12 D HA 0.191 4.831 4.640 0.000 0.000 0.239 12 D C 0.763 177.069 176.300 0.010 0.000 1.129 12 D CA 0.192 54.196 54.000 0.006 0.000 0.865 12 D CB -0.130 40.672 40.800 0.003 0.000 0.913 12 D HN 0.158 nan 8.370 nan 0.000 0.517 13 A N 0.307 123.136 122.820 0.015 0.000 2.293 13 A HA 0.729 5.049 4.320 0.000 0.000 0.302 13 A C 0.591 178.198 177.584 0.039 0.000 1.119 13 A CA -0.517 51.535 52.037 0.025 0.000 0.823 13 A CB 0.608 19.623 19.000 0.025 0.000 1.097 13 A HN 0.208 nan 8.150 nan 0.000 0.491 14 R N 0.987 121.523 120.500 0.060 0.000 2.360 14 R HA 0.638 4.978 4.340 0.000 0.000 0.318 14 R C -1.261 175.163 176.300 0.206 0.000 0.950 14 R CA -0.429 55.739 56.100 0.113 0.000 0.837 14 R CB 0.803 31.148 30.300 0.074 0.000 1.165 14 R HN 0.943 nan 8.270 nan 0.000 0.458 15 V N 1.262 121.276 119.914 0.166 0.000 2.555 15 V HA 0.868 4.988 4.120 0.000 0.000 0.302 15 V C 0.148 176.205 176.094 -0.061 0.000 1.038 15 V CA -0.959 61.386 62.300 0.073 0.000 0.887 15 V CB 1.924 33.752 31.823 0.010 0.000 0.991 15 V HN 1.117 nan 8.190 nan 0.000 0.434 16 A N 5.524 128.175 122.820 -0.282 0.000 2.318 16 A HA 0.871 5.191 4.320 0.000 0.000 0.324 16 A C -0.743 176.659 177.584 -0.304 0.000 1.170 16 A CA -0.495 51.233 52.037 -0.514 0.000 0.810 16 A CB 0.588 18.950 19.000 -1.065 0.000 1.198 16 A HN 0.761 nan 8.150 nan 0.000 0.484 17 I N 2.476 122.887 120.570 -0.265 0.000 2.354 17 I HA 0.337 4.507 4.170 0.000 0.000 0.292 17 I C 0.186 176.140 176.117 -0.272 0.000 0.989 17 I CA -0.330 60.826 61.300 -0.239 0.000 1.188 17 I CB 2.186 40.050 38.000 -0.227 0.000 1.342 17 I HN 0.717 nan 8.210 nan 0.000 0.457 18 T N 5.050 119.457 114.554 -0.245 0.000 2.758 18 T HA 0.650 5.000 4.350 0.000 0.000 0.285 18 T C -0.350 174.186 174.700 -0.274 0.000 0.981 18 T CA -0.579 61.379 62.100 -0.237 0.000 0.965 18 T CB 1.253 70.025 68.868 -0.162 0.000 0.927 18 T HN 0.288 nan 8.240 nan 0.000 0.448 19 I N 2.345 122.689 120.570 -0.377 0.000 2.530 19 I HA 0.561 4.731 4.170 0.000 0.000 0.297 19 I C 0.355 176.380 176.117 -0.154 0.000 1.011 19 I CA -1.373 59.688 61.300 -0.399 0.000 1.107 19 I CB 1.950 39.433 38.000 -0.861 0.000 1.285 19 I HN 0.863 nan 8.210 nan 0.000 0.436 20 A N 6.173 128.978 122.820 -0.026 0.000 2.320 20 A HA 0.313 4.634 4.320 0.000 0.000 0.287 20 A C 1.212 178.977 177.584 0.302 0.000 1.181 20 A CA -0.532 51.590 52.037 0.142 0.000 0.831 20 A CB 0.304 19.375 19.000 0.118 0.000 1.102 20 A HN 0.926 nan 8.150 nan 0.000 0.513 21 R N 2.582 123.338 120.500 0.426 0.000 2.153 21 R HA 0.002 4.342 4.340 0.000 0.000 0.218 21 R C 0.105 176.628 176.300 0.372 0.000 1.072 21 R CA 0.240 56.617 56.100 0.462 0.000 0.990 21 R CB -0.189 30.290 30.300 0.298 0.000 0.889 21 R HN 0.461 nan 8.270 nan 0.000 0.452 22 F N 3.835 123.879 119.950 0.157 0.000 2.602 22 F HA 0.028 4.555 4.527 0.000 0.000 0.385 22 F C 0.116 175.995 175.800 0.131 0.000 1.063 22 F CA 0.134 58.209 58.000 0.124 0.000 1.233 22 F CB -0.134 38.934 39.000 0.112 0.000 1.067 22 F HN 0.303 nan 8.300 nan 0.000 0.564 23 N N 2.526 121.589 118.700 0.604 0.000 2.882 23 N HA -0.272 4.469 4.740 0.000 0.000 0.249 23 N C 1.390 177.064 175.510 0.274 0.000 1.079 23 N CA 1.191 54.408 53.050 0.279 0.000 0.800 23 N CB -1.334 37.174 38.487 0.036 0.000 1.124 23 N HN 0.850 nan 8.380 nan 0.000 0.557 24 Q N -0.793 119.192 119.800 0.308 0.000 2.234 24 Q HA -0.139 4.201 4.340 0.000 0.000 0.206 24 Q C 1.785 177.930 176.000 0.241 0.000 0.980 24 Q CA 1.441 57.415 55.803 0.285 0.000 0.869 24 Q CB -0.507 28.394 28.738 0.271 0.000 0.912 24 Q HN 0.471 nan 8.270 nan 0.000 0.436 25 F N 0.905 120.923 119.950 0.113 0.000 2.184 25 F HA -0.196 4.331 4.527 0.000 0.000 0.301 25 F C 1.556 177.397 175.800 0.068 0.000 1.076 25 F CA 1.596 59.644 58.000 0.080 0.000 1.295 25 F CB 0.066 39.107 39.000 0.068 0.000 1.026 25 F HN 0.109 nan 8.300 nan 0.000 0.494 26 I N -0.662 120.078 120.570 0.284 0.000 2.729 26 I HA -0.170 4.000 4.170 0.000 0.000 0.256 26 I C 1.871 178.030 176.117 0.070 0.000 1.115 26 I CA 0.369 61.766 61.300 0.163 0.000 1.446 26 I CB -0.447 37.659 38.000 0.177 0.000 1.176 26 I HN -0.040 nan 8.210 nan 0.000 0.446 27 N N 1.164 119.923 118.700 0.098 0.000 2.258 27 N HA -0.205 4.535 4.740 0.000 0.000 0.187 27 N C 1.267 176.809 175.510 0.053 0.000 1.012 27 N CA 1.317 54.404 53.050 0.060 0.000 0.870 27 N CB -0.441 38.104 38.487 0.097 0.000 0.977 27 N HN 0.334 nan 8.380 nan 0.000 0.434 28 D N 0.093 120.546 120.400 0.088 0.000 2.092 28 D HA -0.100 4.540 4.640 0.000 0.000 0.193 28 D C 1.880 178.183 176.300 0.006 0.000 0.994 28 D CA 0.893 54.942 54.000 0.081 0.000 0.828 28 D CB -0.394 40.429 40.800 0.038 0.000 0.963 28 D HN 0.102 nan 8.370 nan 0.000 0.450 29 S N -0.295 115.383 115.700 -0.037 0.000 2.382 29 S HA -0.118 4.352 4.470 0.000 0.000 0.228 29 S C 1.912 176.492 174.600 -0.033 0.000 1.027 29 S CA 0.327 58.502 58.200 -0.043 0.000 0.991 29 S CB -0.229 62.936 63.200 -0.057 0.000 0.823 29 S HN 0.040 nan 8.310 nan 0.000 0.469 30 L N 1.312 122.516 121.223 -0.031 0.000 2.013 30 L HA -0.055 4.285 4.340 0.000 0.000 0.212 30 L C 2.210 179.041 176.870 -0.066 0.000 1.073 30 L CA 1.507 56.318 54.840 -0.049 0.000 0.753 30 L CB -1.072 40.952 42.059 -0.058 0.000 0.890 30 L HN 0.368 nan 8.230 nan 0.000 0.432 31 L N -0.424 120.757 121.223 -0.071 0.000 1.948 31 L HA -0.222 4.118 4.340 0.000 0.000 0.212 31 L C 2.197 179.035 176.870 -0.053 0.000 1.074 31 L CA 1.918 56.705 54.840 -0.088 0.000 0.753 31 L CB -1.278 40.729 42.059 -0.087 0.000 0.888 31 L HN 0.305 nan 8.230 nan 0.000 0.432 32 D N -0.169 120.215 120.400 -0.027 0.000 2.242 32 D HA -0.250 4.390 4.640 0.000 0.000 0.190 32 D C 2.040 178.325 176.300 -0.025 0.000 1.012 32 D CA 1.712 55.701 54.000 -0.018 0.000 0.875 32 D CB -0.845 39.946 40.800 -0.016 0.000 0.922 32 D HN 0.573 nan 8.370 nan 0.000 0.448 33 G N 0.578 109.360 108.800 -0.030 0.000 2.459 33 G HA2 -0.174 3.786 3.960 0.000 0.000 0.217 33 G HA3 -0.174 3.786 3.960 0.000 0.000 0.217 33 G C 1.748 176.629 174.900 -0.032 0.000 1.183 33 G CA 1.883 46.966 45.100 -0.028 0.000 0.776 33 G HN 0.470 nan 8.290 nan 0.000 0.552 34 A N 0.203 122.995 122.820 -0.046 0.000 1.851 34 A HA -0.005 4.315 4.320 0.000 0.000 0.216 34 A C 2.659 180.217 177.584 -0.044 0.000 1.195 34 A CA 2.475 54.481 52.037 -0.052 0.000 0.622 34 A CB -0.920 18.034 19.000 -0.077 0.000 0.831 34 A HN 0.394 nan 8.150 nan 0.000 0.444 35 V N 0.726 120.613 119.914 -0.044 0.000 2.231 35 V HA -0.349 3.771 4.120 0.000 0.000 0.248 35 V C 2.329 178.411 176.094 -0.020 0.000 1.054 35 V CA 2.719 65.001 62.300 -0.032 0.000 1.015 35 V CB -1.279 30.530 31.823 -0.024 0.000 0.638 35 V HN 0.774 nan 8.190 nan 0.000 0.444 36 D N 0.433 120.823 120.400 -0.017 0.000 2.127 36 D HA -0.246 4.394 4.640 0.000 0.000 0.190 36 D C 2.076 178.369 176.300 -0.012 0.000 1.000 36 D CA 2.047 56.040 54.000 -0.012 0.000 0.839 36 D CB -0.311 40.482 40.800 -0.011 0.000 0.955 36 D HN 0.402 nan 8.370 nan 0.000 0.446 37 A N 0.351 123.161 122.820 -0.016 0.000 1.870 37 A HA -0.254 4.066 4.320 0.000 0.000 0.219 37 A C 2.481 180.058 177.584 -0.012 0.000 1.224 37 A CA 2.123 54.152 52.037 -0.014 0.000 0.650 37 A CB -1.358 17.631 19.000 -0.018 0.000 0.836 37 A HN 0.439 nan 8.150 nan 0.000 0.454 38 L N -0.730 120.483 121.223 -0.016 0.000 1.963 38 L HA -0.290 4.050 4.340 0.000 0.000 0.220 38 L C 3.145 180.011 176.870 -0.006 0.000 1.076 38 L CA 2.573 57.406 54.840 -0.012 0.000 0.772 38 L CB -1.213 40.836 42.059 -0.017 0.000 0.892 38 L HN 0.786 nan 8.230 nan 0.000 0.435 39 T N -1.931 112.620 114.554 -0.005 0.000 2.612 39 T HA -0.284 4.066 4.350 0.000 0.000 0.259 39 T C 1.943 176.643 174.700 -0.001 0.000 1.065 39 T CA 1.303 63.402 62.100 -0.001 0.000 1.167 39 T CB -0.532 68.336 68.868 -0.000 0.000 0.863 39 T HN 0.266 nan 8.240 nan 0.000 0.407 40 R N 0.419 120.917 120.500 -0.002 0.000 2.103 40 R HA -0.079 4.261 4.340 0.000 0.000 0.242 40 R C 2.318 178.617 176.300 -0.002 0.000 1.142 40 R CA 1.809 57.908 56.100 -0.002 0.000 0.960 40 R CB -0.312 29.987 30.300 -0.003 0.000 0.858 40 R HN 0.463 nan 8.270 nan 0.000 0.439 41 I N -0.513 120.055 120.570 -0.003 0.000 2.512 41 I HA 0.048 4.219 4.170 0.000 0.000 0.247 41 I C 2.250 178.367 176.117 -0.001 0.000 1.094 41 I CA 1.385 62.684 61.300 -0.002 0.000 1.427 41 I CB -1.247 36.750 38.000 -0.004 0.000 1.149 41 I HN 0.381 nan 8.210 nan 0.000 0.438 42 G N -0.414 108.385 108.800 -0.002 0.000 3.088 42 G HA2 -0.044 3.916 3.960 0.000 0.000 0.212 42 G HA3 -0.044 3.916 3.960 0.000 0.000 0.212 42 G C 0.801 175.702 174.900 0.002 0.000 1.173 42 G CA 0.078 45.178 45.100 -0.000 0.000 0.779 42 G HN 0.356 nan 8.290 nan 0.000 0.540 43 Q N -1.476 118.325 119.800 0.002 0.000 2.452 43 Q HA -0.169 4.171 4.340 0.000 0.000 0.248 43 Q C 0.479 176.482 176.000 0.005 0.000 0.874 43 Q CA 0.423 56.227 55.803 0.003 0.000 1.208 43 Q CB -2.188 26.552 28.738 0.003 0.000 1.569 43 Q HN 0.285 nan 8.270 nan 0.000 0.579 44 V N 1.269 121.187 119.914 0.005 0.000 2.585 44 V HA 0.067 4.187 4.120 0.000 0.000 0.296 44 V C 0.906 177.005 176.094 0.010 0.000 1.035 44 V CA -0.046 62.259 62.300 0.009 0.000 1.084 44 V CB 1.125 32.954 31.823 0.009 0.000 0.953 44 V HN 0.031 nan 8.190 nan 0.000 0.483 45 K N 4.654 125.062 120.400 0.013 0.000 2.339 45 K HA 0.077 4.397 4.320 0.000 0.000 0.286 45 K C 0.963 177.574 176.600 0.017 0.000 1.050 45 K CA -0.146 56.148 56.287 0.013 0.000 0.956 45 K CB 0.714 33.221 32.500 0.012 0.000 0.990 45 K HN 0.846 nan 8.250 nan 0.000 0.475 46 D N 1.889 122.298 120.400 0.015 0.000 2.338 46 D HA -0.112 4.529 4.640 0.000 0.000 0.239 46 D C 0.004 176.319 176.300 0.024 0.000 1.095 46 D CA 0.201 54.211 54.000 0.018 0.000 0.888 46 D CB 0.007 40.815 40.800 0.014 0.000 0.899 46 D HN 0.567 nan 8.370 nan 0.000 0.525 47 D N -1.166 119.250 120.400 0.026 0.000 2.398 47 D HA 0.001 4.641 4.640 0.000 0.000 0.210 47 D C 1.013 177.339 176.300 0.044 0.000 1.094 47 D CA -0.358 53.662 54.000 0.033 0.000 0.839 47 D CB -0.022 40.793 40.800 0.025 0.000 0.963 47 D HN -0.128 nan 8.370 nan 0.000 0.506 48 N N 0.353 119.080 118.700 0.046 0.000 2.299 48 N HA 0.160 4.901 4.740 0.000 0.000 0.187 48 N C -0.079 175.488 175.510 0.095 0.000 1.099 48 N CA 0.077 53.168 53.050 0.067 0.000 0.867 48 N CB 1.102 39.619 38.487 0.049 0.000 0.974 48 N HN 0.339 nan 8.380 nan 0.000 0.477 49 I N 1.488 122.094 120.570 0.061 0.000 2.325 49 I HA 0.082 4.252 4.170 0.000 0.000 0.291 49 I C 0.413 176.553 176.117 0.039 0.000 1.019 49 I CA -0.234 61.087 61.300 0.036 0.000 1.302 49 I CB 1.206 39.211 38.000 0.007 0.000 1.401 49 I HN -0.107 nan 8.210 nan 0.000 0.485 50 T N 4.319 118.881 114.554 0.013 0.000 2.863 50 T HA 0.679 5.029 4.350 0.000 0.000 0.285 50 T C -0.797 173.840 174.700 -0.105 0.000 1.009 50 T CA -0.633 61.464 62.100 -0.004 0.000 0.989 50 T CB 1.837 70.755 68.868 0.084 0.000 1.004 50 T HN 0.190 nan 8.240 nan 0.000 0.455 51 V N 3.944 123.815 119.914 -0.071 0.000 2.444 51 V HA 0.564 4.684 4.120 0.000 0.000 0.294 51 V C -0.547 175.477 176.094 -0.117 0.000 1.022 51 V CA -0.719 61.495 62.300 -0.143 0.000 0.850 51 V CB 1.821 33.570 31.823 -0.123 0.000 0.992 51 V HN 0.909 nan 8.190 nan 0.000 0.426 52 V N 4.236 124.030 119.914 -0.199 0.000 2.350 52 V HA 0.381 4.501 4.120 0.000 0.000 0.285 52 V C -0.877 175.141 176.094 -0.127 0.000 1.014 52 V CA -0.788 61.458 62.300 -0.090 0.000 0.831 52 V CB 1.319 33.097 31.823 -0.076 0.000 1.000 52 V HN 0.893 nan 8.190 nan 0.000 0.433 53 W N 5.076 126.370 121.300 -0.012 0.000 2.388 53 W HA 0.535 5.195 4.660 0.000 0.000 0.308 53 W C 0.280 176.805 176.519 0.009 0.000 1.263 53 W CA -0.464 56.882 57.345 0.001 0.000 1.286 53 W CB 1.050 30.515 29.460 0.008 0.000 1.294 53 W HN 0.523 nan 8.180 nan 0.000 0.493 54 V N 3.250 123.278 119.914 0.190 0.000 2.713 54 V HA 0.510 4.630 4.120 0.000 0.000 0.307 54 V C -1.427 174.784 176.094 0.195 0.000 1.052 54 V CA -2.352 60.039 62.300 0.152 0.000 0.967 54 V CB 1.584 33.457 31.823 0.083 0.000 1.019 54 V HN 0.317 nan 8.190 nan 0.000 0.459 55 P HA 0.020 nan 4.420 nan 0.000 0.210 55 P C 0.755 178.191 177.300 0.227 0.000 1.189 55 P CA 1.695 64.895 63.100 0.168 0.000 0.920 55 P CB -0.043 31.728 31.700 0.118 0.000 0.782 56 G N -1.944 106.994 108.800 0.230 0.000 2.491 56 G HA2 0.440 4.401 3.960 0.000 0.000 0.327 56 G HA3 0.440 4.401 3.960 0.000 0.000 0.327 56 G C 1.000 176.030 174.900 0.216 0.000 1.189 56 G CA 0.134 45.411 45.100 0.296 0.000 0.956 56 G HN 0.222 nan 8.290 nan 0.000 0.491 57 A N -0.369 122.562 122.820 0.186 0.000 2.014 57 A HA -0.020 4.300 4.320 0.000 0.000 0.218 57 A C 1.894 179.549 177.584 0.119 0.000 1.163 57 A CA 1.345 53.440 52.037 0.096 0.000 0.652 57 A CB -0.617 18.403 19.000 0.034 0.000 0.808 57 A HN 0.757 nan 8.150 nan 0.000 0.449 58 Y N 1.532 121.858 120.300 0.044 0.000 2.315 58 Y HA -0.183 4.367 4.550 0.000 0.000 0.288 58 Y C 1.932 177.854 175.900 0.035 0.000 1.154 58 Y CA 1.883 60.003 58.100 0.032 0.000 1.229 58 Y CB 0.121 38.611 38.460 0.051 0.000 0.980 58 Y HN 0.438 nan 8.280 nan 0.000 0.540 59 E N -0.136 120.089 120.200 0.043 0.000 2.371 59 E HA -0.087 4.263 4.350 0.000 0.000 0.194 59 E C 2.336 178.899 176.600 -0.062 0.000 1.012 59 E CA 0.453 56.835 56.400 -0.031 0.000 0.860 59 E CB -0.527 29.209 29.700 0.061 0.000 0.811 59 E HN 0.514 nan 8.360 nan 0.000 0.502 60 L N 1.074 122.269 121.223 -0.046 0.000 2.034 60 L HA -0.214 4.126 4.340 0.000 0.000 0.217 60 L C -0.439 176.390 176.870 -0.068 0.000 1.077 60 L CA 1.943 56.749 54.840 -0.056 0.000 0.769 60 L CB -1.944 40.080 42.059 -0.058 0.000 0.890 60 L HN 0.138 nan 8.230 nan 0.000 0.435 61 P HA -0.231 nan 4.420 nan 0.000 0.210 61 P C 2.002 179.260 177.300 -0.071 0.000 1.185 61 P CA 1.312 64.364 63.100 -0.080 0.000 0.924 61 P CB -0.039 31.590 31.700 -0.118 0.000 0.786 62 L N -1.044 120.126 121.223 -0.088 0.000 2.030 62 L HA -0.340 4.000 4.340 0.000 0.000 0.222 62 L C 2.234 179.083 176.870 -0.033 0.000 1.082 62 L CA 2.489 57.296 54.840 -0.056 0.000 0.785 62 L CB -1.140 40.887 42.059 -0.053 0.000 0.895 62 L HN -0.015 nan 8.230 nan 0.000 0.439 63 A N -0.667 122.132 122.820 -0.035 0.000 1.865 63 A HA -0.274 4.046 4.320 0.000 0.000 0.217 63 A C 2.311 179.872 177.584 -0.038 0.000 1.191 63 A CA 2.670 54.690 52.037 -0.028 0.000 0.623 63 A CB -1.083 17.899 19.000 -0.030 0.000 0.826 63 A HN 0.628 nan 8.150 nan 0.000 0.444 64 T N -1.992 112.531 114.554 -0.051 0.000 2.904 64 T HA -0.138 4.212 4.350 0.000 0.000 0.267 64 T C 1.725 176.411 174.700 -0.024 0.000 1.059 64 T CA 1.593 63.660 62.100 -0.054 0.000 1.137 64 T CB -0.316 68.516 68.868 -0.059 0.000 0.879 64 T HN 0.626 nan 8.240 nan 0.000 0.467 65 E N 1.372 121.561 120.200 -0.019 0.000 2.023 65 E HA -0.151 4.199 4.350 0.000 0.000 0.196 65 E C 2.526 179.133 176.600 0.011 0.000 1.003 65 E CA 1.291 57.688 56.400 -0.006 0.000 0.809 65 E CB -0.658 29.034 29.700 -0.013 0.000 0.755 65 E HN 0.627 nan 8.360 nan 0.000 0.449 66 A N 1.436 124.263 122.820 0.012 0.000 1.884 66 A HA -0.248 4.072 4.320 0.000 0.000 0.219 66 A C 2.312 179.934 177.584 0.063 0.000 1.197 66 A CA 1.993 54.048 52.037 0.031 0.000 0.637 66 A CB -1.074 17.943 19.000 0.028 0.000 0.827 66 A HN 0.393 nan 8.150 nan 0.000 0.450 67 L N -1.235 120.027 121.223 0.064 0.000 2.042 67 L HA -0.247 4.094 4.340 0.000 0.000 0.210 67 L C 3.094 180.087 176.870 0.204 0.000 1.076 67 L CA 1.311 56.238 54.840 0.145 0.000 0.749 67 L CB -0.713 41.326 42.059 -0.033 0.000 0.893 67 L HN 0.507 nan 8.230 nan 0.000 0.432 68 A N -0.262 122.619 122.820 0.102 0.000 1.872 68 A HA -0.130 4.191 4.320 0.000 0.000 0.214 68 A C 2.304 179.929 177.584 0.068 0.000 1.187 68 A CA 1.048 53.138 52.037 0.090 0.000 0.614 68 A CB -0.227 18.800 19.000 0.045 0.000 0.826 68 A HN 0.197 nan 8.150 nan 0.000 0.442 69 K N 0.395 120.824 120.400 0.049 0.000 2.152 69 K HA -0.128 4.192 4.320 0.000 0.000 0.206 69 K C 2.250 178.869 176.600 0.031 0.000 1.048 69 K CA 1.337 57.643 56.287 0.032 0.000 0.933 69 K CB -0.637 31.877 32.500 0.023 0.000 0.721 69 K HN 0.520 nan 8.250 nan 0.000 0.447 70 S N 0.130 115.860 115.700 0.051 0.000 2.402 70 S HA -0.164 4.306 4.470 0.000 0.000 0.233 70 S C 1.673 176.267 174.600 -0.011 0.000 1.030 70 S CA 2.052 60.270 58.200 0.031 0.000 1.003 70 S CB -0.428 62.817 63.200 0.074 0.000 0.813 70 S HN 0.553 nan 8.310 nan 0.000 0.477 71 G N 0.044 108.848 108.800 0.007 0.000 2.220 71 G HA2 -0.408 3.552 3.960 0.000 0.000 0.269 71 G HA3 -0.408 3.552 3.960 0.000 0.000 0.269 71 G C 1.051 175.894 174.900 -0.095 0.000 0.977 71 G CA 1.274 46.361 45.100 -0.022 0.000 0.634 71 G HN 1.156 nan 8.290 nan 0.000 0.539 72 K N -1.100 119.169 120.400 -0.218 0.000 2.283 72 K HA 0.337 4.657 4.320 0.000 0.000 0.202 72 K C 0.831 177.064 176.600 -0.611 0.000 1.048 72 K CA 1.581 57.573 56.287 -0.491 0.000 0.948 72 K CB -0.318 31.730 32.500 -0.752 0.000 0.742 72 K HN 0.741 nan 8.250 nan 0.000 0.458 73 Y N -0.474 119.822 120.300 -0.007 0.000 2.468 73 Y HA 0.333 4.883 4.550 0.000 0.000 0.342 73 Y C 0.694 176.589 175.900 -0.009 0.000 1.021 73 Y CA -1.525 56.569 58.100 -0.009 0.000 1.079 73 Y CB 2.170 40.623 38.460 -0.012 0.000 1.226 73 Y HN 0.028 nan 8.280 nan 0.000 0.460 74 D N 1.096 121.587 120.400 0.151 0.000 2.333 74 D HA 0.305 4.946 4.640 0.000 0.000 0.208 74 D C 0.057 176.397 176.300 0.067 0.000 0.984 74 D CA 0.763 54.809 54.000 0.078 0.000 0.873 74 D CB 0.578 41.409 40.800 0.052 0.000 0.935 74 D HN 0.535 nan 8.370 nan 0.000 0.521 75 A N -0.070 122.798 122.820 0.079 0.000 2.590 75 A HA 0.463 4.783 4.320 0.000 0.000 0.294 75 A C -1.576 176.006 177.584 -0.003 0.000 1.046 75 A CA -0.603 51.455 52.037 0.034 0.000 0.684 75 A CB 1.254 20.264 19.000 0.017 0.000 1.279 75 A HN -0.112 nan 8.150 nan 0.000 0.415 76 V N 1.284 121.178 119.914 -0.033 0.000 2.487 76 V HA 0.518 4.638 4.120 0.000 0.000 0.298 76 V C -0.273 175.775 176.094 -0.078 0.000 1.028 76 V CA -0.656 61.590 62.300 -0.090 0.000 0.860 76 V CB 1.624 33.388 31.823 -0.098 0.000 0.991 76 V HN 0.768 nan 8.190 nan 0.000 0.427 77 V N 4.139 123.991 119.914 -0.104 0.000 2.406 77 V HA 0.640 4.760 4.120 0.000 0.000 0.272 77 V C 0.609 176.623 176.094 -0.133 0.000 1.043 77 V CA -0.325 61.915 62.300 -0.100 0.000 0.915 77 V CB 1.419 33.182 31.823 -0.101 0.000 0.988 77 V HN 0.980 nan 8.190 nan 0.000 0.466 78 A N 6.657 129.402 122.820 -0.126 0.000 2.253 78 A HA 0.770 5.091 4.320 0.000 0.000 0.316 78 A C -0.908 176.549 177.584 -0.210 0.000 1.327 78 A CA -0.379 51.564 52.037 -0.157 0.000 0.917 78 A CB 0.217 19.143 19.000 -0.123 0.000 1.162 78 A HN 0.608 nan 8.150 nan 0.000 0.535 79 L N 2.375 123.472 121.223 -0.210 0.000 2.322 79 L HA 0.865 5.205 4.340 0.000 0.000 0.281 79 L C 0.580 177.339 176.870 -0.185 0.000 1.014 79 L CA 0.176 54.891 54.840 -0.210 0.000 0.815 79 L CB 1.503 43.438 42.059 -0.207 0.000 1.247 79 L HN 0.938 nan 8.230 nan 0.000 0.421 80 G N 1.054 109.748 108.800 -0.176 0.000 2.523 80 G HA2 0.528 4.489 3.960 0.000 0.000 0.291 80 G HA3 0.528 4.489 3.960 0.000 0.000 0.291 80 G C -1.577 173.258 174.900 -0.108 0.000 1.450 80 G CA -0.443 44.588 45.100 -0.115 0.000 0.790 80 G HN 0.357 nan 8.290 nan 0.000 0.496 81 T N -0.146 114.371 114.554 -0.063 0.000 2.841 81 T HA 0.621 4.971 4.350 0.000 0.000 0.283 81 T C -0.821 173.840 174.700 -0.065 0.000 1.000 81 T CA -0.347 61.723 62.100 -0.050 0.000 0.977 81 T CB 1.777 70.636 68.868 -0.016 0.000 0.979 81 T HN 0.673 nan 8.240 nan 0.000 0.446 82 V N 4.973 124.876 119.914 -0.018 0.000 2.398 82 V HA 0.460 4.580 4.120 0.000 0.000 0.282 82 V C -0.354 175.850 176.094 0.183 0.000 1.014 82 V CA -0.742 61.569 62.300 0.017 0.000 0.838 82 V CB 1.049 32.848 31.823 -0.040 0.000 1.018 82 V HN 0.783 nan 8.190 nan 0.000 0.432 83 I N 3.813 124.449 120.570 0.111 0.000 2.385 83 I HA 0.480 4.650 4.170 0.000 0.000 0.294 83 I C 0.707 176.896 176.117 0.120 0.000 0.988 83 I CA -0.586 60.772 61.300 0.098 0.000 1.265 83 I CB 1.333 39.333 38.000 0.001 0.000 1.388 83 I HN 0.564 nan 8.210 nan 0.000 0.480 84 R N 3.968 124.369 120.500 -0.166 0.000 2.489 84 R HA 0.342 4.682 4.340 0.000 0.000 0.287 84 R C 0.162 176.376 176.300 -0.143 0.000 1.053 84 R CA 0.144 55.990 56.100 -0.424 0.000 1.036 84 R CB 0.647 30.378 30.300 -0.947 0.000 0.966 84 R HN 0.883 nan 8.270 nan 0.000 0.432 85 G N 1.380 110.164 108.800 -0.026 0.000 2.990 85 G HA2 0.319 4.279 3.960 0.000 0.000 0.208 85 G HA3 0.319 4.279 3.960 0.000 0.000 0.208 85 G C 0.558 175.455 174.900 -0.005 0.000 1.334 85 G CA -0.293 44.811 45.100 0.008 0.000 1.024 85 G HN 0.675 nan 8.290 nan 0.000 0.574 86 G N -1.143 107.667 108.800 0.016 0.000 2.484 86 G HA2 0.263 4.223 3.960 0.000 0.000 0.218 86 G HA3 0.263 4.223 3.960 0.000 0.000 0.218 86 G C 0.967 175.885 174.900 0.031 0.000 1.130 86 G CA 1.717 46.824 45.100 0.011 0.000 0.784 86 G HN 0.963 nan 8.290 nan 0.000 0.543 87 T N -3.800 110.794 114.554 0.066 0.000 2.938 87 T HA 0.630 4.980 4.350 0.000 0.000 0.285 87 T C 1.052 175.833 174.700 0.134 0.000 1.028 87 T CA 0.077 62.236 62.100 0.097 0.000 1.005 87 T CB 1.936 70.875 68.868 0.117 0.000 1.157 87 T HN 0.194 nan 8.240 nan 0.000 0.550 88 A N -0.516 122.390 122.820 0.144 0.000 2.276 88 A HA 0.087 4.407 4.320 0.000 0.000 0.212 88 A C 1.816 179.484 177.584 0.140 0.000 1.230 88 A CA 0.295 52.397 52.037 0.108 0.000 0.844 88 A CB -1.456 17.577 19.000 0.055 0.000 0.860 88 A HN 1.046 nan 8.150 nan 0.000 0.486 89 H N -0.717 118.448 119.070 0.158 0.000 2.352 89 H HA -0.237 4.319 4.556 0.000 0.000 0.299 89 H C 1.745 177.144 175.328 0.118 0.000 1.097 89 H CA 2.188 58.344 56.048 0.180 0.000 1.311 89 H CB -0.249 29.593 29.762 0.134 0.000 1.377 89 H HN 0.618 nan 8.280 nan 0.000 0.504 90 F N 1.926 121.884 119.950 0.013 0.000 2.115 90 F HA -0.266 4.261 4.527 0.000 0.000 0.300 90 F C 2.426 178.135 175.800 -0.152 0.000 1.092 90 F CA 2.175 60.138 58.000 -0.063 0.000 1.245 90 F CB -0.310 38.672 39.000 -0.031 0.000 0.995 90 F HN 0.157 nan 8.300 nan 0.000 0.481 91 E N -0.482 119.564 120.200 -0.257 0.000 2.058 91 E HA -0.221 4.129 4.350 0.000 0.000 0.194 91 E C 1.961 178.246 176.600 -0.524 0.000 0.997 91 E CA 2.113 58.220 56.400 -0.488 0.000 0.801 91 E CB -0.513 28.815 29.700 -0.620 0.000 0.746 91 E HN 0.629 nan 8.360 nan 0.000 0.450 92 Y N -1.090 119.093 120.300 -0.194 0.000 2.365 92 Y HA -0.024 4.526 4.550 0.000 0.000 0.293 92 Y C 2.107 177.900 175.900 -0.178 0.000 1.119 92 Y CA 0.420 58.421 58.100 -0.165 0.000 1.203 92 Y CB -0.494 37.872 38.460 -0.157 0.000 1.026 92 Y HN -0.073 nan 8.280 nan 0.000 0.549 93 V N 0.069 119.865 119.914 -0.196 0.000 2.221 93 V HA -0.300 3.820 4.120 0.000 0.000 0.242 93 V C 2.581 178.636 176.094 -0.065 0.000 1.041 93 V CA 1.945 64.174 62.300 -0.118 0.000 0.995 93 V CB -1.443 30.238 31.823 -0.238 0.000 0.635 93 V HN 0.389 nan 8.190 nan 0.000 0.448 94 A N 0.395 123.054 122.820 -0.268 0.000 1.986 94 A HA -0.133 4.187 4.320 0.000 0.000 0.220 94 A C 2.304 179.825 177.584 -0.105 0.000 1.171 94 A CA 2.172 54.073 52.037 -0.227 0.000 0.640 94 A CB -1.219 17.469 19.000 -0.520 0.000 0.811 94 A HN 0.583 nan 8.150 nan 0.000 0.451 95 G N -0.631 108.094 108.800 -0.125 0.000 2.464 95 G HA2 0.091 4.051 3.960 0.000 0.000 0.214 95 G HA3 0.091 4.051 3.960 0.000 0.000 0.214 95 G C 1.541 176.455 174.900 0.022 0.000 1.218 95 G CA 0.980 46.050 45.100 -0.049 0.000 0.794 95 G HN 0.763 nan 8.290 nan 0.000 0.542 96 G N 0.583 109.442 108.800 0.098 0.000 2.527 96 G HA2 0.135 4.096 3.960 0.000 0.000 0.219 96 G HA3 0.135 4.096 3.960 0.000 0.000 0.219 96 G C 1.656 176.575 174.900 0.033 0.000 1.117 96 G CA 1.540 46.712 45.100 0.120 0.000 0.759 96 G HN 0.694 nan 8.290 nan 0.000 0.556 97 A N 0.234 123.089 122.820 0.058 0.000 1.901 97 A HA 0.240 4.560 4.320 0.000 0.000 0.210 97 A C 2.535 180.199 177.584 0.133 0.000 1.208 97 A CA 1.581 53.654 52.037 0.061 0.000 0.644 97 A CB -0.700 18.351 19.000 0.085 0.000 0.863 97 A HN 0.370 nan 8.150 nan 0.000 0.454 98 S N 0.587 116.373 115.700 0.143 0.000 2.359 98 S HA -0.237 4.233 4.470 0.000 0.000 0.224 98 S C 1.762 176.323 174.600 -0.065 0.000 1.035 98 S CA 2.124 60.326 58.200 0.003 0.000 1.018 98 S CB -0.650 62.404 63.200 -0.244 0.000 0.876 98 S HN 0.700 nan 8.310 nan 0.000 0.448 99 N N 0.341 119.013 118.700 -0.047 0.000 2.171 99 N HA 0.080 4.821 4.740 0.000 0.000 0.184 99 N C 2.045 177.538 175.510 -0.029 0.000 1.021 99 N CA 0.757 53.779 53.050 -0.047 0.000 0.854 99 N CB -0.601 37.867 38.487 -0.032 0.000 0.994 99 N HN 0.491 nan 8.380 nan 0.000 0.426 100 G N 1.766 110.551 108.800 -0.025 0.000 2.514 100 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 100 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 100 G C 1.430 176.317 174.900 -0.021 0.000 1.198 100 G CA 0.698 45.774 45.100 -0.040 0.000 0.780 100 G HN 0.127 nan 8.290 nan 0.000 0.565 101 L N 0.716 121.944 121.223 0.009 0.000 2.012 101 L HA -0.124 4.216 4.340 0.000 0.000 0.210 101 L C 3.472 180.353 176.870 0.018 0.000 1.073 101 L CA 1.231 56.091 54.840 0.034 0.000 0.748 101 L CB -0.493 41.639 42.059 0.122 0.000 0.891 101 L HN 0.333 nan 8.230 nan 0.000 0.431 102 A N -1.114 121.704 122.820 -0.003 0.000 1.933 102 A HA -0.244 4.076 4.320 0.000 0.000 0.218 102 A C 2.529 180.100 177.584 -0.021 0.000 1.175 102 A CA 2.116 54.137 52.037 -0.027 0.000 0.628 102 A CB -0.677 18.281 19.000 -0.070 0.000 0.814 102 A HN 0.395 nan 8.150 nan 0.000 0.444 103 S N -0.665 115.023 115.700 -0.021 0.000 2.343 103 S HA -0.138 4.332 4.470 0.000 0.000 0.219 103 S C 1.944 176.537 174.600 -0.012 0.000 1.033 103 S CA 1.598 59.787 58.200 -0.018 0.000 1.014 103 S CB -0.616 62.572 63.200 -0.020 0.000 0.915 103 S HN 0.324 nan 8.310 nan 0.000 0.435 104 V N 2.536 122.443 119.914 -0.011 0.000 2.250 104 V HA -0.313 3.807 4.120 0.000 0.000 0.253 104 V C 2.846 178.939 176.094 -0.002 0.000 1.065 104 V CA 2.239 64.534 62.300 -0.007 0.000 1.039 104 V CB -1.505 30.313 31.823 -0.009 0.000 0.647 104 V HN 0.650 nan 8.190 nan 0.000 0.446 105 A N -0.896 121.924 122.820 0.000 0.000 1.883 105 A HA -0.357 3.963 4.320 0.000 0.000 0.217 105 A C 2.271 179.855 177.584 0.000 0.000 1.186 105 A CA 2.432 54.471 52.037 0.003 0.000 0.624 105 A CB -0.645 18.358 19.000 0.005 0.000 0.822 105 A HN 0.681 nan 8.150 nan 0.000 0.444 106 Q N -0.757 119.040 119.800 -0.005 0.000 2.124 106 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 106 Q C 1.078 177.076 176.000 -0.004 0.000 0.977 106 Q CA 1.867 57.666 55.803 -0.006 0.000 0.850 106 Q CB -0.123 28.609 28.738 -0.011 0.000 0.901 106 Q HN 0.629 nan 8.270 nan 0.000 0.429 107 D N -0.139 120.259 120.400 -0.003 0.000 2.149 107 D HA -0.095 4.545 4.640 0.000 0.000 0.206 107 D C 2.019 178.320 176.300 0.002 0.000 0.967 107 D CA 1.565 55.564 54.000 -0.002 0.000 0.848 107 D CB -0.284 40.515 40.800 -0.002 0.000 0.998 107 D HN 0.345 nan 8.370 nan 0.000 0.474 108 S N -0.504 115.199 115.700 0.004 0.000 2.522 108 S HA 0.150 4.620 4.470 0.000 0.000 0.227 108 S C 1.922 176.528 174.600 0.009 0.000 0.986 108 S CA 0.981 59.186 58.200 0.009 0.000 0.929 108 S CB -0.106 63.102 63.200 0.014 0.000 0.769 108 S HN 0.333 nan 8.310 nan 0.000 0.529 109 G N 0.511 109.315 108.800 0.007 0.000 2.196 109 G HA2 -0.281 3.680 3.960 0.000 0.000 0.268 109 G HA3 -0.281 3.680 3.960 0.000 0.000 0.268 109 G C 0.159 175.065 174.900 0.011 0.000 0.975 109 G CA 0.441 45.545 45.100 0.007 0.000 0.648 109 G HN 0.791 nan 8.290 nan 0.000 0.538 110 V N 1.985 121.908 119.914 0.015 0.000 2.583 110 V HA 0.402 4.522 4.120 0.000 0.000 0.287 110 V C -1.479 174.625 176.094 0.016 0.000 1.051 110 V CA -1.396 60.917 62.300 0.021 0.000 1.010 110 V CB 1.328 33.171 31.823 0.033 0.000 0.988 110 V HN 0.101 nan 8.190 nan 0.000 0.478 111 P HA 0.208 nan 4.420 nan 0.000 0.271 111 P C -0.841 176.465 177.300 0.011 0.000 1.220 111 P CA 0.035 63.142 63.100 0.012 0.000 0.768 111 P CB 0.607 32.314 31.700 0.012 0.000 0.848 112 V N 3.066 122.988 119.914 0.014 0.000 2.448 112 V HA 0.600 4.720 4.120 0.000 0.000 0.295 112 V C 0.240 176.356 176.094 0.036 0.000 1.025 112 V CA -0.918 61.392 62.300 0.016 0.000 0.859 112 V CB 1.514 33.350 31.823 0.021 0.000 0.988 112 V HN 0.597 nan 8.190 nan 0.000 0.431 113 A N 4.466 127.299 122.820 0.022 0.000 2.276 113 A HA 0.656 4.976 4.320 0.000 0.000 0.300 113 A C -0.666 176.955 177.584 0.062 0.000 1.235 113 A CA -0.278 51.781 52.037 0.037 0.000 0.867 113 A CB 0.088 19.087 19.000 -0.002 0.000 1.137 113 A HN 0.792 nan 8.150 nan 0.000 0.527 114 F N 3.780 123.708 119.950 -0.037 0.000 2.567 114 F HA 0.474 5.001 4.527 0.000 0.000 0.352 114 F C 1.055 176.834 175.800 -0.035 0.000 1.229 114 F CA -0.391 57.587 58.000 -0.038 0.000 1.228 114 F CB 0.323 39.303 39.000 -0.033 0.000 1.568 114 F HN 0.512 nan 8.300 nan 0.000 0.634 115 G N 4.996 113.605 108.800 -0.318 0.000 4.198 115 G HA2 0.439 4.400 3.960 0.000 0.000 0.282 115 G HA3 0.439 4.400 3.960 0.000 0.000 0.282 115 G C -1.093 173.544 174.900 -0.438 0.000 1.262 115 G CA -0.283 44.642 45.100 -0.291 0.000 1.473 115 G HN 0.343 nan 8.290 nan 0.000 0.624 116 V N 1.655 121.089 119.914 -0.801 0.000 2.378 116 V HA 0.371 4.491 4.120 0.000 0.000 0.288 116 V C 0.376 176.274 176.094 -0.327 0.000 1.016 116 V CA -0.995 60.923 62.300 -0.635 0.000 0.840 116 V CB 1.513 32.803 31.823 -0.887 0.000 0.994 116 V HN 0.284 nan 8.190 nan 0.000 0.431 117 L N 4.652 125.786 121.223 -0.149 0.000 2.416 117 L HA 0.413 4.753 4.340 0.000 0.000 0.272 117 L C 0.491 177.381 176.870 0.033 0.000 1.161 117 L CA 0.248 55.071 54.840 -0.029 0.000 0.845 117 L CB 1.073 43.125 42.059 -0.011 0.000 1.119 117 L HN 0.839 nan 8.230 nan 0.000 0.464 118 T N -1.466 113.155 114.554 0.111 0.000 3.226 118 T HA 0.343 4.693 4.350 0.000 0.000 0.378 118 T C -0.051 174.793 174.700 0.242 0.000 1.380 118 T CA -0.843 61.389 62.100 0.220 0.000 1.396 118 T CB 0.648 69.648 68.868 0.219 0.000 1.044 118 T HN 0.671 nan 8.240 nan 0.000 0.586 119 T N -0.779 113.883 114.554 0.179 0.000 2.922 119 T HA 0.574 4.924 4.350 0.000 0.000 0.281 119 T C 0.561 175.226 174.700 -0.058 0.000 1.005 119 T CA -0.822 61.313 62.100 0.060 0.000 0.982 119 T CB 1.829 70.716 68.868 0.031 0.000 1.158 119 T HN 0.145 nan 8.240 nan 0.000 0.566 120 E N 0.255 120.394 120.200 -0.101 0.000 2.307 120 E HA 0.175 4.525 4.350 0.000 0.000 0.195 120 E C 0.812 177.340 176.600 -0.120 0.000 0.975 120 E CA 0.351 56.645 56.400 -0.178 0.000 0.878 120 E CB 0.374 29.990 29.700 -0.139 0.000 0.845 120 E HN 0.767 nan 8.360 nan 0.000 0.488 121 S N -0.631 115.029 115.700 -0.066 0.000 2.595 121 S HA 0.381 4.852 4.470 0.000 0.000 0.281 121 S C 0.755 175.340 174.600 -0.024 0.000 1.117 121 S CA -0.703 57.470 58.200 -0.046 0.000 0.873 121 S CB 1.089 64.266 63.200 -0.038 0.000 1.108 121 S HN -0.150 nan 8.310 nan 0.000 0.477 122 I N 1.208 121.765 120.570 -0.023 0.000 2.264 122 I HA -0.075 4.095 4.170 0.000 0.000 0.248 122 I C 2.644 178.763 176.117 0.004 0.000 1.111 122 I CA 1.760 63.053 61.300 -0.013 0.000 1.382 122 I CB -0.872 37.106 38.000 -0.037 0.000 1.060 122 I HN 0.954 nan 8.210 nan 0.000 0.418 123 E N 1.213 121.411 120.200 -0.003 0.000 2.049 123 E HA -0.296 4.054 4.350 0.000 0.000 0.198 123 E C 2.151 178.760 176.600 0.014 0.000 1.007 123 E CA 1.944 58.348 56.400 0.006 0.000 0.809 123 E CB -0.317 29.381 29.700 -0.003 0.000 0.749 123 E HN 0.572 nan 8.360 nan 0.000 0.450 124 Q N -0.321 119.483 119.800 0.007 0.000 2.084 124 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 124 Q C 2.309 178.323 176.000 0.023 0.000 0.978 124 Q CA 1.473 57.283 55.803 0.012 0.000 0.844 124 Q CB -0.314 28.427 28.738 0.004 0.000 0.898 124 Q HN 0.452 nan 8.270 nan 0.000 0.426 125 A N 1.349 124.186 122.820 0.027 0.000 1.883 125 A HA -0.204 4.116 4.320 0.000 0.000 0.217 125 A C 2.024 179.638 177.584 0.050 0.000 1.186 125 A CA 1.377 53.437 52.037 0.038 0.000 0.624 125 A CB -0.692 18.335 19.000 0.044 0.000 0.822 125 A HN 0.313 nan 8.150 nan 0.000 0.444 126 I N -0.117 120.490 120.570 0.063 0.000 2.361 126 I HA -0.230 3.940 4.170 0.000 0.000 0.251 126 I C 2.176 178.322 176.117 0.049 0.000 1.133 126 I CA 1.564 62.911 61.300 0.078 0.000 1.413 126 I CB -1.565 36.490 38.000 0.091 0.000 1.073 126 I HN 0.482 nan 8.210 nan 0.000 0.424 127 E N 0.863 121.084 120.200 0.036 0.000 2.150 127 E HA -0.158 4.192 4.350 0.000 0.000 0.193 127 E C 1.913 178.525 176.600 0.021 0.000 0.985 127 E CA 0.849 57.264 56.400 0.025 0.000 0.814 127 E CB 0.014 29.725 29.700 0.020 0.000 0.752 127 E HN 0.482 nan 8.360 nan 0.000 0.466 128 R N -0.484 120.029 120.500 0.021 0.000 2.362 128 R HA 0.227 4.567 4.340 0.000 0.000 0.227 128 R C 0.790 177.095 176.300 0.009 0.000 0.905 128 R CA 0.197 56.306 56.100 0.014 0.000 1.067 128 R CB 0.858 31.167 30.300 0.016 0.000 1.078 128 R HN -0.070 nan 8.270 nan 0.000 0.516 129 A N 0.618 123.447 122.820 0.014 0.000 2.684 129 A HA 0.452 4.772 4.320 0.000 0.000 0.288 129 A C 0.792 178.376 177.584 0.001 0.000 1.337 129 A CA 0.188 52.229 52.037 0.007 0.000 0.946 129 A CB 0.070 19.083 19.000 0.022 0.000 1.093 129 A HN 0.300 nan 8.150 nan 0.000 0.543 130 G N -0.721 108.080 108.800 0.001 0.000 2.186 130 G HA2 -0.025 3.935 3.960 0.000 0.000 0.130 130 G HA3 -0.025 3.935 3.960 0.000 0.000 0.130 130 G C 0.265 175.168 174.900 0.004 0.000 1.031 130 G CA 0.598 45.696 45.100 -0.002 0.000 0.697 130 G HN 1.373 nan 8.290 nan 0.000 0.494 131 T N -3.195 111.365 114.554 0.009 0.000 2.213 131 T HA 0.500 4.851 4.350 0.000 0.000 0.184 131 T C 1.566 176.272 174.700 0.010 0.000 0.716 131 T CA 0.680 62.786 62.100 0.011 0.000 1.296 131 T CB 0.381 69.260 68.868 0.018 0.000 2.422 131 T HN 0.054 nan 8.240 nan 0.000 0.446 132 K N 1.414 121.821 120.400 0.011 0.000 2.059 132 K HA -0.020 4.300 4.320 0.000 0.000 0.212 132 K C 1.812 178.418 176.600 0.009 0.000 1.050 132 K CA 1.744 58.037 56.287 0.010 0.000 0.927 132 K CB -0.566 31.940 32.500 0.010 0.000 0.714 132 K HN 0.592 nan 8.250 nan 0.000 0.447 133 A N 1.103 123.929 122.820 0.010 0.000 2.797 133 A HA 0.420 4.740 4.320 0.000 0.000 0.287 133 A C 0.693 178.281 177.584 0.008 0.000 1.369 133 A CA 0.322 52.364 52.037 0.010 0.000 0.968 133 A CB -0.695 18.312 19.000 0.012 0.000 1.069 133 A HN 0.426 nan 8.150 nan 0.000 0.571 134 G N 0.427 109.231 108.800 0.006 0.000 2.569 134 G HA2 -0.256 3.704 3.960 0.000 0.000 0.259 134 G HA3 -0.256 3.704 3.960 0.000 0.000 0.259 134 G C -0.218 174.682 174.900 -0.000 0.000 1.263 134 G CA 0.056 45.158 45.100 0.002 0.000 0.928 134 G HN 0.816 nan 8.290 nan 0.000 0.572 135 N N 0.407 119.104 118.700 -0.005 0.000 2.576 135 N HA 0.279 5.019 4.740 0.000 0.000 0.269 135 N C 1.095 176.595 175.510 -0.016 0.000 1.058 135 N CA -0.517 52.526 53.050 -0.011 0.000 0.860 135 N CB 1.265 39.744 38.487 -0.014 0.000 1.249 135 N HN 0.551 nan 8.380 nan 0.000 0.525 136 K N 1.264 121.653 120.400 -0.018 0.000 2.281 136 K HA -0.079 4.241 4.320 0.000 0.000 0.203 136 K C 1.498 178.071 176.600 -0.044 0.000 1.046 136 K CA 1.093 57.365 56.287 -0.025 0.000 0.938 136 K CB 0.066 32.548 32.500 -0.030 0.000 0.737 136 K HN 0.625 nan 8.250 nan 0.000 0.458 137 G N 1.215 109.985 108.800 -0.050 0.000 2.484 137 G HA2 -0.281 3.680 3.960 0.000 0.000 0.215 137 G HA3 -0.281 3.680 3.960 0.000 0.000 0.215 137 G C 1.615 176.484 174.900 -0.051 0.000 1.219 137 G CA 1.136 46.198 45.100 -0.063 0.000 0.791 137 G HN 0.364 nan 8.290 nan 0.000 0.550 138 A N 0.490 123.288 122.820 -0.037 0.000 1.978 138 A HA -0.075 4.245 4.320 0.000 0.000 0.220 138 A C 2.187 179.757 177.584 -0.022 0.000 1.170 138 A CA 2.152 54.172 52.037 -0.028 0.000 0.636 138 A CB -0.458 18.530 19.000 -0.021 0.000 0.810 138 A HN 0.559 nan 8.150 nan 0.000 0.448 139 E N -0.179 120.009 120.200 -0.019 0.000 2.106 139 E HA -0.069 4.281 4.350 0.000 0.000 0.192 139 E C 2.085 178.678 176.600 -0.010 0.000 0.984 139 E CA 0.912 57.306 56.400 -0.010 0.000 0.806 139 E CB -0.240 29.458 29.700 -0.004 0.000 0.750 139 E HN 0.527 nan 8.360 nan 0.000 0.458 140 A N 1.257 124.064 122.820 -0.022 0.000 1.930 140 A HA -0.009 4.311 4.320 0.000 0.000 0.217 140 A C 2.393 179.962 177.584 -0.026 0.000 1.175 140 A CA 1.522 53.545 52.037 -0.023 0.000 0.627 140 A CB -0.666 18.303 19.000 -0.051 0.000 0.815 140 A HN 0.406 nan 8.150 nan 0.000 0.443 141 A N -0.471 122.328 122.820 -0.036 0.000 1.883 141 A HA -0.053 4.267 4.320 0.000 0.000 0.217 141 A C 2.036 179.608 177.584 -0.019 0.000 1.186 141 A CA 1.792 53.808 52.037 -0.034 0.000 0.624 141 A CB -0.555 18.422 19.000 -0.038 0.000 0.822 141 A HN 0.392 nan 8.150 nan 0.000 0.444 142 L N 0.356 121.570 121.223 -0.014 0.000 1.994 142 L HA -0.136 4.204 4.340 0.000 0.000 0.208 142 L C 3.033 179.901 176.870 -0.003 0.000 1.071 142 L CA 2.631 57.467 54.840 -0.007 0.000 0.745 142 L CB -1.399 40.657 42.059 -0.005 0.000 0.892 142 L HN 0.656 nan 8.230 nan 0.000 0.431 143 T N -3.311 111.243 114.554 -0.000 0.000 2.849 143 T HA -0.184 4.166 4.350 0.000 0.000 0.270 143 T C 1.877 176.580 174.700 0.004 0.000 1.066 143 T CA 1.082 63.185 62.100 0.005 0.000 1.130 143 T CB -0.575 68.301 68.868 0.013 0.000 0.864 143 T HN 0.266 nan 8.240 nan 0.000 0.481 144 A N 2.051 124.871 122.820 -0.001 0.000 1.841 144 A HA 0.149 4.469 4.320 0.000 0.000 0.214 144 A C 2.449 180.033 177.584 0.001 0.000 1.195 144 A CA 1.437 53.473 52.037 -0.002 0.000 0.611 144 A CB -0.959 18.033 19.000 -0.012 0.000 0.835 144 A HN 0.519 nan 8.150 nan 0.000 0.443 145 L N -0.814 120.408 121.223 -0.001 0.000 1.971 145 L HA -0.269 4.071 4.340 0.000 0.000 0.215 145 L C 2.719 179.591 176.870 0.003 0.000 1.072 145 L CA 2.131 56.972 54.840 0.002 0.000 0.758 145 L CB -0.752 41.307 42.059 0.000 0.000 0.889 145 L HN 0.613 nan 8.230 nan 0.000 0.433 146 E N -0.193 120.009 120.200 0.003 0.000 2.114 146 E HA -0.291 4.059 4.350 0.000 0.000 0.199 146 E C 2.357 178.959 176.600 0.004 0.000 1.008 146 E CA 1.549 57.951 56.400 0.003 0.000 0.810 146 E CB 0.039 29.741 29.700 0.003 0.000 0.739 146 E HN 0.290 nan 8.360 nan 0.000 0.456 147 M N 0.337 119.940 119.600 0.005 0.000 2.108 147 M HA -0.168 4.312 4.480 0.000 0.000 0.261 147 M C 2.360 178.664 176.300 0.007 0.000 1.066 147 M CA 1.264 56.568 55.300 0.006 0.000 1.107 147 M CB -0.834 31.770 32.600 0.007 0.000 1.356 147 M HN 0.266 nan 8.290 nan 0.000 0.406 148 I N 0.646 121.221 120.570 0.008 0.000 2.113 148 I HA -0.399 3.772 4.170 0.000 0.000 0.242 148 I C 1.990 178.111 176.117 0.007 0.000 1.064 148 I CA 1.498 62.804 61.300 0.010 0.000 1.320 148 I CB -0.716 37.291 38.000 0.012 0.000 1.028 148 I HN 0.336 nan 8.210 nan 0.000 0.406 149 N N 0.407 119.110 118.700 0.006 0.000 2.142 149 N HA -0.110 4.631 4.740 0.000 0.000 0.186 149 N C 1.867 177.380 175.510 0.003 0.000 1.023 149 N CA 1.038 54.091 53.050 0.004 0.000 0.852 149 N CB -0.679 37.810 38.487 0.004 0.000 0.998 149 N HN 0.151 nan 8.380 nan 0.000 0.424 150 V N 1.546 121.462 119.914 0.003 0.000 2.324 150 V HA -0.212 3.908 4.120 0.000 0.000 0.250 150 V C 2.321 178.416 176.094 0.002 0.000 1.060 150 V CA 1.370 63.672 62.300 0.003 0.000 1.042 150 V CB -0.560 31.265 31.823 0.003 0.000 0.650 150 V HN 0.244 nan 8.190 nan 0.000 0.450 151 L N -0.405 120.820 121.223 0.003 0.000 1.988 151 L HA -0.185 4.155 4.340 0.000 0.000 0.207 151 L C 2.602 179.473 176.870 0.003 0.000 1.071 151 L CA 2.040 56.882 54.840 0.003 0.000 0.744 151 L CB -0.695 41.367 42.059 0.005 0.000 0.893 151 L HN 0.266 nan 8.230 nan 0.000 0.433 152 K N 0.699 121.101 120.400 0.004 0.000 2.189 152 K HA -0.233 4.087 4.320 0.000 0.000 0.207 152 K C 1.375 177.976 176.600 0.002 0.000 1.046 152 K CA 1.560 57.849 56.287 0.003 0.000 0.928 152 K CB -0.133 32.369 32.500 0.003 0.000 0.720 152 K HN 0.325 nan 8.250 nan 0.000 0.458 153 A N 1.210 124.031 122.820 0.002 0.000 2.324 153 A HA 0.250 4.570 4.320 0.000 0.000 0.240 153 A C 0.087 177.671 177.584 0.001 0.000 1.347 153 A CA -0.035 52.003 52.037 0.001 0.000 1.036 153 A CB -0.826 18.175 19.000 0.001 0.000 0.917 153 A HN 0.389 nan 8.150 nan 0.000 0.519 154 I N 0.000 120.570 120.570 0.001 0.000 2.984 154 I HA 0.000 4.170 4.170 0.000 0.000 0.288 154 I CA 0.000 61.300 61.300 0.000 0.000 1.566 154 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 154 I HN 0.000 nan 8.210 nan 0.000 0.494