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 2c35_1_F DATA FIRST_RESID 1 DATA SEQUENCE MFYHISLEHE ILLHPRYFGP NLLNTVKQKL FTEVEGTCTG KYGFVIAVTT DATA SEQUENCE IDNIGAGVIQ PGRGFVLYPV KYKAIVFRPF KGEVVDAVVT QVNKVGLFTE DATA SEQUENCE IGPMSCFISR HSIPSEMEFD PNSNPPCYKT MDEDIVIQQD DEIRLKIVGT DATA SEQUENCE RVDKNDIFAI GSLMDDYLGL V 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 0.000 176.131 176.300 -0.282 0.000 1.140 1 M CA 0.000 55.173 55.300 -0.212 0.000 0.988 1 M CB 0.000 32.534 32.600 -0.110 0.000 1.302 2 F N 4.178 124.078 119.950 -0.083 0.000 2.421 2 F HA 0.738 5.268 4.527 0.004 0.000 0.337 2 F C -0.780 174.940 175.800 -0.134 0.000 1.105 2 F CA 0.063 58.100 58.000 0.062 0.000 1.049 2 F CB 1.286 40.352 39.000 0.112 0.000 1.139 2 F HN 0.494 nan 8.300 nan 0.000 0.479 3 Y N 0.102 120.574 120.300 0.287 0.000 2.633 3 Y HA 0.444 4.996 4.550 0.003 0.000 0.339 3 Y C -0.736 175.337 175.900 0.288 0.000 1.045 3 Y CA -1.081 57.162 58.100 0.237 0.000 1.098 3 Y CB 1.502 40.065 38.460 0.172 0.000 1.296 3 Y HN 0.435 nan 8.280 nan 0.000 0.494 4 H N 2.710 121.961 119.070 0.302 0.000 2.887 4 H HA 0.612 5.170 4.556 0.003 0.000 0.300 4 H C -1.161 174.266 175.328 0.165 0.000 1.038 4 H CA -0.920 55.243 56.048 0.191 0.000 1.352 4 H CB 0.294 30.136 29.762 0.135 0.000 1.473 4 H HN 0.635 nan 8.280 nan 0.000 0.503 5 I N 0.567 121.127 120.570 -0.016 0.000 3.074 5 I HA 0.627 4.799 4.170 0.004 0.000 0.310 5 I C -1.169 174.827 176.117 -0.202 0.000 1.153 5 I CA -0.891 60.367 61.300 -0.070 0.000 0.993 5 I CB 2.463 40.479 38.000 0.026 0.000 1.237 5 I HN 0.318 nan 8.210 nan 0.000 0.443 6 S N 3.571 119.158 115.700 -0.188 0.000 2.537 6 S HA 0.678 5.150 4.470 0.004 0.000 0.275 6 S C -0.340 174.031 174.600 -0.381 0.000 1.272 6 S CA -0.520 57.519 58.200 -0.269 0.000 1.050 6 S CB 0.674 63.776 63.200 -0.163 0.000 0.961 6 S HN 0.376 nan 8.310 nan 0.000 0.496 7 L N 2.455 123.281 121.223 -0.662 0.000 2.333 7 L HA 0.622 4.965 4.340 0.004 0.000 0.263 7 L C -0.412 176.137 176.870 -0.535 0.000 1.014 7 L CA -0.951 53.428 54.840 -0.768 0.000 0.820 7 L CB 1.725 43.118 42.059 -1.111 0.000 1.352 7 L HN 0.433 nan 8.230 nan 0.000 0.421 8 E N 1.193 121.259 120.200 -0.223 0.000 2.227 8 E HA 0.523 4.876 4.350 0.004 0.000 0.268 8 E C -1.255 175.479 176.600 0.223 0.000 0.907 8 E CA -0.502 55.914 56.400 0.027 0.000 0.786 8 E CB 2.755 32.454 29.700 -0.002 0.000 1.191 8 E HN 0.485 nan 8.360 nan 0.000 0.411 9 H N 0.861 120.035 119.070 0.173 0.000 3.153 9 H HA 0.135 4.691 4.556 0.000 0.000 0.323 9 H C -1.221 174.167 175.328 0.100 0.000 1.096 9 H CA -0.209 55.926 56.048 0.145 0.000 1.385 9 H CB 1.301 31.186 29.762 0.206 0.000 2.027 9 H HN 0.472 nan 8.280 nan 0.000 0.499 10 E N 4.235 124.080 120.200 -0.592 0.000 2.266 10 E HA 0.302 4.655 4.350 0.004 0.000 0.277 10 E C -0.123 176.314 176.600 -0.271 0.000 1.018 10 E CA -0.856 55.365 56.400 -0.297 0.000 0.840 10 E CB 1.657 31.246 29.700 -0.185 0.000 1.082 10 E HN 0.225 nan 8.360 nan 0.000 0.395 11 I N 3.022 123.586 120.570 -0.011 0.000 2.441 11 I HA 0.209 4.381 4.170 0.004 0.000 0.295 11 I C -0.571 175.635 176.117 0.148 0.000 0.994 11 I CA -0.941 60.407 61.300 0.079 0.000 1.144 11 I CB 1.353 39.403 38.000 0.084 0.000 1.314 11 I HN 0.370 nan 8.210 nan 0.000 0.445 12 L N 6.868 128.182 121.223 0.152 0.000 2.275 12 L HA 0.495 4.837 4.340 0.004 0.000 0.288 12 L C -0.579 176.483 176.870 0.320 0.000 1.046 12 L CA -0.411 54.568 54.840 0.232 0.000 0.805 12 L CB 1.067 43.228 42.059 0.169 0.000 1.193 12 L HN 0.310 nan 8.230 nan 0.000 0.426 13 L N 4.033 125.515 121.223 0.431 0.000 2.354 13 L HA 0.540 4.882 4.340 0.004 0.000 0.264 13 L C -1.090 176.059 176.870 0.466 0.000 1.008 13 L CA -0.641 54.469 54.840 0.450 0.000 0.819 13 L CB 1.961 44.291 42.059 0.451 0.000 1.339 13 L HN 0.674 nan 8.230 nan 0.000 0.420 14 H N 2.297 121.583 119.070 0.360 0.000 2.966 14 H HA 0.379 4.937 4.556 0.004 0.000 0.347 14 H C -2.250 173.151 175.328 0.122 0.000 1.048 14 H CA -1.217 54.849 56.048 0.031 0.000 1.295 14 H CB 2.387 31.910 29.762 -0.397 0.000 1.744 14 H HN 0.336 nan 8.280 nan 0.000 0.513 15 P HA -0.266 nan 4.420 nan 0.000 0.217 15 P C 1.246 178.425 177.300 -0.203 0.000 1.162 15 P CA 1.409 64.177 63.100 -0.553 0.000 0.901 15 P CB 0.259 31.629 31.700 -0.551 0.000 0.793 16 R N -1.764 118.707 120.500 -0.049 0.000 2.261 16 R HA -0.134 4.209 4.340 0.004 0.000 0.236 16 R C 0.370 176.313 176.300 -0.594 0.000 1.141 16 R CA 1.182 57.070 56.100 -0.354 0.000 1.001 16 R CB -0.810 29.125 30.300 -0.608 0.000 0.866 16 R HN 0.435 nan 8.270 nan 0.000 0.468 17 Y N -1.885 118.552 120.300 0.228 0.000 2.517 17 Y HA 0.245 4.802 4.550 0.011 0.000 0.330 17 Y C 0.306 176.405 175.900 0.330 0.000 0.917 17 Y CA -0.698 57.534 58.100 0.219 0.000 1.131 17 Y CB -0.049 38.508 38.460 0.161 0.000 1.175 17 Y HN -0.192 nan 8.280 nan 0.000 0.620 18 F N 0.679 120.670 119.950 0.069 0.000 2.727 18 F HA 0.430 4.959 4.527 0.004 0.000 0.302 18 F C 1.650 177.459 175.800 0.015 0.000 1.097 18 F CA -0.047 57.974 58.000 0.035 0.000 1.330 18 F CB -0.039 38.959 39.000 -0.004 0.000 1.084 18 F HN 0.389 nan 8.300 nan 0.000 0.578 19 G N 1.681 110.571 108.800 0.151 0.000 2.740 19 G HA2 -0.261 3.701 3.960 0.004 0.000 0.250 19 G HA3 -0.261 3.701 3.960 0.004 0.000 0.250 19 G C -1.627 173.318 174.900 0.076 0.000 1.358 19 G CA -0.077 45.067 45.100 0.073 0.000 0.897 19 G HN 0.177 nan 8.290 nan 0.000 0.567 20 P HA 0.125 nan 4.420 nan 0.000 0.260 20 P C 0.285 177.604 177.300 0.031 0.000 1.222 20 P CA 0.285 63.409 63.100 0.040 0.000 0.843 20 P CB 0.428 32.142 31.700 0.025 0.000 1.159 21 N N 1.031 119.736 118.700 0.008 0.000 2.422 21 N HA 0.079 4.821 4.740 0.004 0.000 0.266 21 N C 0.927 176.415 175.510 -0.037 0.000 1.007 21 N CA -0.310 52.734 53.050 -0.011 0.000 0.941 21 N CB 1.252 39.726 38.487 -0.022 0.000 1.115 21 N HN -0.236 nan 8.380 nan 0.000 0.492 22 L N 5.149 126.359 121.223 -0.023 0.000 1.970 22 L HA -0.112 4.230 4.340 0.004 0.000 0.212 22 L C 1.825 178.611 176.870 -0.140 0.000 1.071 22 L CA 1.736 56.543 54.840 -0.054 0.000 0.751 22 L CB -0.453 41.604 42.059 -0.004 0.000 0.889 22 L HN 0.603 nan 8.230 nan 0.000 0.432 23 L N -0.379 120.781 121.223 -0.105 0.000 2.141 23 L HA -0.141 4.201 4.340 0.004 0.000 0.209 23 L C 2.335 179.109 176.870 -0.160 0.000 1.094 23 L CA 1.713 56.475 54.840 -0.130 0.000 0.763 23 L CB -2.067 39.943 42.059 -0.083 0.000 0.908 23 L HN 0.480 nan 8.230 nan 0.000 0.437 24 N N 0.128 118.752 118.700 -0.127 0.000 2.142 24 N HA -0.170 4.572 4.740 0.004 0.000 0.186 24 N C 1.692 177.094 175.510 -0.179 0.000 1.023 24 N CA 1.883 54.858 53.050 -0.125 0.000 0.852 24 N CB 0.043 38.489 38.487 -0.068 0.000 0.998 24 N HN 0.136 nan 8.380 nan 0.000 0.424 25 T N -0.540 113.891 114.554 -0.205 0.000 2.833 25 T HA -0.049 4.303 4.350 0.004 0.000 0.269 25 T C 1.795 176.295 174.700 -0.334 0.000 1.054 25 T CA 1.173 63.110 62.100 -0.271 0.000 1.135 25 T CB -0.211 68.425 68.868 -0.386 0.000 0.869 25 T HN 0.057 nan 8.240 nan 0.000 0.466 26 V N 1.119 120.825 119.914 -0.347 0.000 2.453 26 V HA -0.089 4.033 4.120 0.004 0.000 0.247 26 V C 2.415 178.292 176.094 -0.362 0.000 1.048 26 V CA 1.321 63.419 62.300 -0.337 0.000 1.049 26 V CB -0.391 31.251 31.823 -0.301 0.000 0.672 26 V HN 0.436 nan 8.190 nan 0.000 0.457 27 K N -0.276 119.865 120.400 -0.431 0.000 1.985 27 K HA -0.176 4.146 4.320 0.004 0.000 0.210 27 K C 2.370 178.440 176.600 -0.883 0.000 1.047 27 K CA 1.378 57.198 56.287 -0.778 0.000 0.932 27 K CB -0.307 31.743 32.500 -0.751 0.000 0.716 27 K HN 0.391 nan 8.250 nan 0.000 0.439 28 Q N 1.261 120.778 119.800 -0.472 0.000 2.062 28 Q HA -0.253 4.089 4.340 0.004 0.000 0.209 28 Q C 2.111 178.004 176.000 -0.180 0.000 0.996 28 Q CA 1.670 57.345 55.803 -0.212 0.000 0.859 28 Q CB -0.494 28.186 28.738 -0.095 0.000 0.920 28 Q HN 0.133 nan 8.270 nan 0.000 0.415 29 K N 0.998 121.282 120.400 -0.194 0.000 2.074 29 K HA -0.168 4.154 4.320 0.004 0.000 0.209 29 K C 1.975 178.501 176.600 -0.123 0.000 1.048 29 K CA 1.026 57.239 56.287 -0.123 0.000 0.926 29 K CB -0.578 31.851 32.500 -0.119 0.000 0.713 29 K HN 0.179 nan 8.250 nan 0.000 0.444 30 L N -0.224 120.856 121.223 -0.239 0.000 2.044 30 L HA 0.002 4.344 4.340 0.004 0.000 0.205 30 L C 1.840 178.626 176.870 -0.140 0.000 1.075 30 L CA 1.611 56.309 54.840 -0.238 0.000 0.747 30 L CB -0.714 41.115 42.059 -0.382 0.000 0.903 30 L HN 0.092 nan 8.230 nan 0.000 0.435 31 F N 0.444 120.297 119.950 -0.162 0.000 2.043 31 F HA -0.212 4.313 4.527 -0.003 0.000 0.297 31 F C 2.614 178.351 175.800 -0.104 0.000 1.121 31 F CA 1.774 59.696 58.000 -0.130 0.000 1.199 31 F CB -1.937 37.016 39.000 -0.080 0.000 0.968 31 F HN 0.088 nan 8.300 nan 0.000 0.478 32 T N -0.477 114.158 114.554 0.134 0.000 2.803 32 T HA -0.204 4.148 4.350 0.004 0.000 0.269 32 T C 1.693 176.398 174.700 0.007 0.000 1.052 32 T CA 1.623 63.757 62.100 0.057 0.000 1.136 32 T CB -0.330 68.560 68.868 0.037 0.000 0.864 32 T HN 0.360 nan 8.240 nan 0.000 0.467 33 E N 0.273 120.455 120.200 -0.031 0.000 2.371 33 E HA 0.005 4.358 4.350 0.004 0.000 0.194 33 E C 2.148 178.626 176.600 -0.203 0.000 1.012 33 E CA 0.782 57.130 56.400 -0.088 0.000 0.860 33 E CB 0.209 29.884 29.700 -0.043 0.000 0.811 33 E HN 0.551 nan 8.360 nan 0.000 0.502 34 V N -2.523 117.287 119.914 -0.174 0.000 3.371 34 V HA 0.146 4.268 4.120 0.004 0.000 0.246 34 V C 0.517 176.598 176.094 -0.022 0.000 1.303 34 V CA -0.286 61.919 62.300 -0.158 0.000 1.156 34 V CB 0.116 31.806 31.823 -0.222 0.000 0.929 34 V HN -0.080 nan 8.190 nan 0.000 0.459 35 E N 2.006 122.211 120.200 0.008 0.000 2.376 35 E HA 0.449 4.802 4.350 0.004 0.000 0.266 35 E C 1.153 177.778 176.600 0.042 0.000 1.009 35 E CA 0.641 57.059 56.400 0.030 0.000 0.902 35 E CB 0.726 30.417 29.700 -0.015 0.000 0.972 35 E HN 0.715 nan 8.360 nan 0.000 0.439 36 G N 2.813 111.660 108.800 0.080 0.000 2.176 36 G HA2 -0.300 3.663 3.960 0.004 0.000 0.253 36 G HA3 -0.300 3.663 3.960 0.004 0.000 0.253 36 G C 0.502 175.469 174.900 0.111 0.000 0.979 36 G CA 0.445 45.605 45.100 0.101 0.000 0.641 36 G HN 0.660 nan 8.290 nan 0.000 0.530 37 T N -2.624 111.979 114.554 0.081 0.000 2.862 37 T HA 0.663 5.016 4.350 0.004 0.000 0.276 37 T C 0.173 174.887 174.700 0.023 0.000 0.974 37 T CA -0.141 61.983 62.100 0.040 0.000 0.966 37 T CB 2.424 71.296 68.868 0.007 0.000 1.072 37 T HN 1.457 nan 8.240 nan 0.000 0.538 38 C N 1.792 121.052 119.300 -0.068 0.000 2.985 38 C HA 0.845 5.307 4.460 0.004 0.000 0.332 38 C C -0.497 174.411 174.990 -0.137 0.000 1.164 38 C CA 0.149 59.046 59.018 -0.201 0.000 1.347 38 C CB 0.710 28.088 27.740 -0.604 0.000 1.764 38 C HN 1.422 nan 8.230 nan 0.000 0.489 39 T N 1.165 115.659 114.554 -0.099 0.000 2.896 39 T HA 0.604 4.956 4.350 0.004 0.000 0.297 39 T C 0.905 175.560 174.700 -0.074 0.000 1.108 39 T CA 0.168 62.248 62.100 -0.035 0.000 1.004 39 T CB 1.446 70.369 68.868 0.091 0.000 1.159 39 T HN 1.240 nan 8.240 nan 0.000 0.499 40 G N 0.165 108.926 108.800 -0.065 0.000 2.403 40 G HA2 -0.096 3.867 3.960 0.004 0.000 0.216 40 G HA3 -0.096 3.867 3.960 0.004 0.000 0.216 40 G C 1.263 176.099 174.900 -0.107 0.000 1.154 40 G CA 0.758 45.809 45.100 -0.082 0.000 0.784 40 G HN 0.833 nan 8.290 nan 0.000 0.538 41 K N -0.727 119.599 120.400 -0.124 0.000 2.026 41 K HA -0.071 4.252 4.320 0.004 0.000 0.208 41 K C 1.759 178.069 176.600 -0.484 0.000 1.048 41 K CA 1.306 57.403 56.287 -0.318 0.000 0.929 41 K CB -0.181 32.092 32.500 -0.379 0.000 0.713 41 K HN 0.455 nan 8.250 nan 0.000 0.439 42 Y N -0.879 119.385 120.300 -0.060 0.000 2.430 42 Y HA 0.284 4.834 4.550 -0.002 0.000 0.248 42 Y C 0.979 176.838 175.900 -0.068 0.000 1.108 42 Y CA 0.104 58.163 58.100 -0.068 0.000 1.264 42 Y CB 1.210 39.645 38.460 -0.042 0.000 1.172 42 Y HN 0.331 nan 8.280 nan 0.000 0.520 43 G N 0.654 109.475 108.800 0.035 0.000 2.568 43 G HA2 -0.248 3.714 3.960 0.004 0.000 0.222 43 G HA3 -0.248 3.714 3.960 0.004 0.000 0.222 43 G C -0.765 174.170 174.900 0.059 0.000 1.321 43 G CA -0.917 44.185 45.100 0.004 0.000 0.893 43 G HN 0.000 nan 8.290 nan 0.000 0.569 44 F N 0.001 120.002 119.950 0.085 0.000 2.443 44 F HA 0.486 5.020 4.527 0.012 0.000 0.353 44 F C 1.154 177.025 175.800 0.118 0.000 1.101 44 F CA -0.413 57.648 58.000 0.102 0.000 1.226 44 F CB 1.507 40.574 39.000 0.111 0.000 1.140 44 F HN 0.259 nan 8.300 nan 0.000 0.557 45 V N 5.807 125.886 119.914 0.274 0.000 2.353 45 V HA 0.058 4.180 4.120 0.004 0.000 0.264 45 V C 1.124 177.342 176.094 0.206 0.000 1.049 45 V CA -0.231 62.199 62.300 0.216 0.000 0.896 45 V CB 0.444 32.363 31.823 0.161 0.000 1.025 45 V HN 0.662 nan 8.190 nan 0.000 0.475 46 I N 3.504 124.205 120.570 0.218 0.000 2.235 46 I HA 0.197 4.369 4.170 0.004 0.000 0.241 46 I C 1.079 177.253 176.117 0.095 0.000 1.085 46 I CA 1.224 62.625 61.300 0.170 0.000 1.378 46 I CB -0.510 37.626 38.000 0.226 0.000 1.076 46 I HN 0.670 nan 8.210 nan 0.000 0.415 47 A N -0.066 122.815 122.820 0.101 0.000 2.577 47 A HA 0.573 4.896 4.320 0.004 0.000 0.297 47 A C -1.038 176.591 177.584 0.075 0.000 1.060 47 A CA -0.442 51.603 52.037 0.013 0.000 0.697 47 A CB 1.218 20.197 19.000 -0.035 0.000 1.281 47 A HN -0.156 nan 8.150 nan 0.000 0.402 48 V N 2.216 122.136 119.914 0.010 0.000 2.488 48 V HA 0.299 4.421 4.120 0.004 0.000 0.277 48 V C 1.162 177.359 176.094 0.172 0.000 1.046 48 V CA 0.735 63.151 62.300 0.193 0.000 0.986 48 V CB 0.995 33.026 31.823 0.346 0.000 0.989 48 V HN 1.090 nan 8.190 nan 0.000 0.475 49 T N 3.365 118.068 114.554 0.248 0.000 2.815 49 T HA 0.083 4.436 4.350 0.004 0.000 0.244 49 T C 0.641 175.475 174.700 0.223 0.000 1.040 49 T CA 0.881 63.122 62.100 0.234 0.000 1.176 49 T CB 0.258 69.346 68.868 0.366 0.000 0.880 49 T HN 0.714 nan 8.240 nan 0.000 0.414 50 T N 0.716 115.400 114.554 0.216 0.000 2.887 50 T HA 0.660 5.013 4.350 0.004 0.000 0.292 50 T C -1.015 173.797 174.700 0.187 0.000 1.087 50 T CA -0.578 61.627 62.100 0.175 0.000 1.009 50 T CB 1.774 70.720 68.868 0.130 0.000 1.203 50 T HN 0.078 nan 8.240 nan 0.000 0.518 51 I N 2.113 122.762 120.570 0.132 0.000 2.390 51 I HA 0.254 4.426 4.170 0.004 0.000 0.283 51 I C 0.089 176.257 176.117 0.084 0.000 1.016 51 I CA -0.562 60.810 61.300 0.120 0.000 1.151 51 I CB 1.554 39.580 38.000 0.043 0.000 1.293 51 I HN 0.622 nan 8.210 nan 0.000 0.458 52 D N 4.212 124.664 120.400 0.087 0.000 2.234 52 D HA 0.015 4.657 4.640 0.004 0.000 0.205 52 D C 0.403 176.731 176.300 0.047 0.000 0.962 52 D CA 1.074 55.107 54.000 0.055 0.000 0.855 52 D CB 0.277 41.100 40.800 0.039 0.000 0.951 52 D HN 0.585 nan 8.370 nan 0.000 0.500 53 N N -0.781 117.952 118.700 0.055 0.000 3.049 53 N HA 0.206 4.948 4.740 0.004 0.000 0.244 53 N C -1.859 173.681 175.510 0.051 0.000 1.203 53 N CA -0.488 52.589 53.050 0.046 0.000 0.945 53 N CB 1.393 39.907 38.487 0.044 0.000 1.616 53 N HN -0.269 nan 8.380 nan 0.000 0.505 54 I N 2.192 122.787 120.570 0.041 0.000 2.437 54 I HA 0.354 4.526 4.170 0.004 0.000 0.279 54 I C 1.015 177.188 176.117 0.094 0.000 1.028 54 I CA -0.536 60.793 61.300 0.050 0.000 1.142 54 I CB 1.372 39.363 38.000 -0.016 0.000 1.266 54 I HN 0.517 nan 8.210 nan 0.000 0.461 55 G N 3.894 112.767 108.800 0.122 0.000 2.621 55 G HA2 0.524 4.486 3.960 0.004 0.000 0.271 55 G HA3 0.524 4.486 3.960 0.004 0.000 0.271 55 G C 0.117 175.123 174.900 0.176 0.000 1.236 55 G CA -0.504 44.669 45.100 0.120 0.000 0.958 55 G HN 0.728 nan 8.290 nan 0.000 0.512 56 A N -0.573 122.308 122.820 0.103 0.000 2.548 56 A HA 0.525 4.847 4.320 0.004 0.000 0.247 56 A C 1.023 178.596 177.584 -0.019 0.000 1.067 56 A CA 0.472 52.550 52.037 0.069 0.000 0.757 56 A CB -0.352 18.662 19.000 0.024 0.000 0.996 56 A HN 1.290 nan 8.150 nan 0.000 0.504 57 G N 0.818 109.507 108.800 -0.185 0.000 2.444 57 G HA2 0.489 4.451 3.960 0.004 0.000 0.268 57 G HA3 0.489 4.451 3.960 0.004 0.000 0.268 57 G C -0.513 174.152 174.900 -0.392 0.000 1.203 57 G CA -0.330 44.342 45.100 -0.713 0.000 0.835 57 G HN 0.807 nan 8.290 nan 0.000 0.543 58 V N 3.099 122.821 119.914 -0.320 0.000 2.384 58 V HA 0.252 4.375 4.120 0.004 0.000 0.287 58 V C 0.442 176.453 176.094 -0.139 0.000 1.020 58 V CA -0.625 61.574 62.300 -0.168 0.000 0.850 58 V CB 1.405 33.166 31.823 -0.103 0.000 0.987 58 V HN 0.596 nan 8.190 nan 0.000 0.436 59 I N 5.308 125.822 120.570 -0.093 0.000 2.598 59 I HA 0.091 4.263 4.170 0.004 0.000 0.284 59 I C 0.518 176.632 176.117 -0.006 0.000 1.140 59 I CA 0.124 61.398 61.300 -0.044 0.000 1.420 59 I CB 0.291 38.273 38.000 -0.031 0.000 1.387 59 I HN 0.564 nan 8.210 nan 0.000 0.553 60 Q N 8.591 128.415 119.800 0.040 0.000 2.221 60 Q HA 0.261 4.603 4.340 0.004 0.000 0.242 60 Q C -1.410 174.629 176.000 0.066 0.000 0.940 60 Q CA -1.748 54.086 55.803 0.052 0.000 0.896 60 Q CB 0.685 29.472 28.738 0.082 0.000 1.226 60 Q HN 0.437 nan 8.270 nan 0.000 0.463 61 P HA -0.125 nan 4.420 nan 0.000 0.223 61 P C 0.627 177.973 177.300 0.078 0.000 1.144 61 P CA 0.714 63.840 63.100 0.044 0.000 0.783 61 P CB 0.171 31.883 31.700 0.021 0.000 0.771 62 G N 0.267 109.137 108.800 0.117 0.000 2.597 62 G HA2 0.188 4.150 3.960 0.004 0.000 0.283 62 G HA3 0.188 4.150 3.960 0.004 0.000 0.283 62 G C 0.604 175.654 174.900 0.250 0.000 1.319 62 G CA 0.075 45.299 45.100 0.207 0.000 1.054 62 G HN 0.432 nan 8.290 nan 0.000 0.583 63 R N -0.659 120.045 120.500 0.340 0.000 4.231 63 R HA 0.557 4.900 4.340 0.004 0.000 0.250 63 R C 1.198 177.640 176.300 0.236 0.000 1.600 63 R CA 0.804 57.048 56.100 0.241 0.000 1.523 63 R CB -0.671 29.755 30.300 0.210 0.000 1.422 63 R HN 2.394 nan 8.270 nan 0.000 0.759 64 G N -0.419 108.466 108.800 0.141 0.000 2.255 64 G HA2 -0.144 3.818 3.960 0.004 0.000 0.196 64 G HA3 -0.144 3.818 3.960 0.004 0.000 0.196 64 G C -0.035 174.769 174.900 -0.160 0.000 0.998 64 G CA -0.366 44.669 45.100 -0.109 0.000 0.656 64 G HN 0.481 nan 8.290 nan 0.000 0.490 65 F N 0.960 120.999 119.950 0.148 0.000 2.495 65 F HA 0.557 5.089 4.527 0.007 0.000 0.365 65 F C 0.757 176.597 175.800 0.066 0.000 1.090 65 F CA 0.099 58.205 58.000 0.177 0.000 1.235 65 F CB 1.718 40.835 39.000 0.194 0.000 1.119 65 F HN 0.167 nan 8.300 nan 0.000 0.562 66 V N 6.601 126.655 119.914 0.233 0.000 2.735 66 V HA 0.593 4.715 4.120 0.004 0.000 0.310 66 V C -1.503 174.613 176.094 0.036 0.000 1.061 66 V CA -0.954 61.370 62.300 0.040 0.000 0.913 66 V CB 1.917 33.672 31.823 -0.114 0.000 1.005 66 V HN 0.697 nan 8.190 nan 0.000 0.428 67 L N 6.846 128.016 121.223 -0.087 0.000 2.272 67 L HA 0.630 4.972 4.340 0.004 0.000 0.289 67 L C -1.586 175.195 176.870 -0.148 0.000 1.032 67 L CA -0.397 54.426 54.840 -0.028 0.000 0.810 67 L CB 0.965 43.013 42.059 -0.019 0.000 1.205 67 L HN 0.785 nan 8.230 nan 0.000 0.422 68 Y N 5.820 126.140 120.300 0.034 0.000 2.352 68 Y HA 0.482 5.032 4.550 0.001 0.000 0.339 68 Y C -2.112 173.788 175.900 0.000 0.000 0.992 68 Y CA -2.524 55.589 58.100 0.022 0.000 1.100 68 Y CB 1.392 39.873 38.460 0.034 0.000 1.192 68 Y HN 0.469 nan 8.280 nan 0.000 0.458 69 P HA 0.206 nan 4.420 nan 0.000 0.286 69 P C -0.951 176.417 177.300 0.113 0.000 1.269 69 P CA -0.164 62.987 63.100 0.086 0.000 0.787 69 P CB 1.914 33.646 31.700 0.054 0.000 0.920 70 V N 4.240 124.226 119.914 0.119 0.000 2.495 70 V HA 0.340 4.462 4.120 0.004 0.000 0.298 70 V C 0.375 176.601 176.094 0.221 0.000 1.031 70 V CA -0.673 61.712 62.300 0.141 0.000 0.871 70 V CB 1.692 33.578 31.823 0.104 0.000 0.988 70 V HN 0.477 nan 8.190 nan 0.000 0.432 71 K N 5.361 125.862 120.400 0.168 0.000 2.234 71 K HA 0.587 4.909 4.320 0.004 0.000 0.277 71 K C -1.104 175.610 176.600 0.190 0.000 1.038 71 K CA -0.329 56.035 56.287 0.127 0.000 0.888 71 K CB 0.706 33.238 32.500 0.054 0.000 1.091 71 K HN 0.698 nan 8.250 nan 0.000 0.467 72 Y N 0.719 121.020 120.300 0.000 0.000 2.562 72 Y HA 0.556 5.106 4.550 0.000 0.000 0.345 72 Y C -1.128 174.758 175.900 -0.024 0.000 1.045 72 Y CA -1.353 56.750 58.100 0.004 0.000 1.028 72 Y CB 1.189 39.669 38.460 0.034 0.000 1.297 72 Y HN 0.152 nan 8.280 nan 0.000 0.463 73 K N 2.194 122.612 120.400 0.030 0.000 2.172 73 K HA 0.796 5.118 4.320 0.004 0.000 0.276 73 K C -0.701 175.906 176.600 0.012 0.000 1.013 73 K CA -0.335 55.871 56.287 -0.136 0.000 0.913 73 K CB 1.615 34.013 32.500 -0.170 0.000 1.055 73 K HN 0.954 nan 8.250 nan 0.000 0.461 74 A N 3.210 125.982 122.820 -0.080 0.000 2.532 74 A HA 0.720 5.043 4.320 0.004 0.000 0.290 74 A C -0.912 176.798 177.584 0.212 0.000 1.143 74 A CA -0.805 51.315 52.037 0.138 0.000 0.728 74 A CB 1.079 20.194 19.000 0.190 0.000 1.317 74 A HN 0.633 nan 8.150 nan 0.000 0.414 75 I N 1.470 122.211 120.570 0.285 0.000 2.339 75 I HA 0.500 4.673 4.170 0.004 0.000 0.290 75 I C -0.469 175.846 176.117 0.330 0.000 0.994 75 I CA -0.723 60.786 61.300 0.348 0.000 1.191 75 I CB 1.575 39.753 38.000 0.296 0.000 1.343 75 I HN 0.580 nan 8.210 nan 0.000 0.458 76 V N 3.201 123.332 119.914 0.362 0.000 3.102 76 V HA 0.581 4.703 4.120 0.004 0.000 0.312 76 V C -1.244 175.029 176.094 0.299 0.000 1.135 76 V CA -0.930 61.562 62.300 0.321 0.000 1.022 76 V CB 2.341 34.312 31.823 0.247 0.000 1.056 76 V HN 0.521 nan 8.190 nan 0.000 0.436 77 F N 2.903 122.851 119.950 -0.004 0.000 2.402 77 F HA 0.857 5.383 4.527 -0.001 0.000 0.355 77 F C -0.153 175.593 175.800 -0.090 0.000 1.123 77 F CA -0.828 56.976 58.000 -0.326 0.000 1.021 77 F CB 1.426 40.058 39.000 -0.613 0.000 1.160 77 F HN 0.706 nan 8.300 nan 0.000 0.451 78 R N 8.576 128.672 120.500 -0.672 0.000 2.352 78 R HA 0.483 4.826 4.340 0.004 0.000 0.304 78 R C -3.042 172.518 176.300 -1.234 0.000 1.104 78 R CA -2.825 52.851 56.100 -0.707 0.000 0.991 78 R CB 0.638 30.638 30.300 -0.500 0.000 1.140 78 R HN 0.316 nan 8.270 nan 0.000 0.540 79 P HA 0.210 nan 4.420 nan 0.000 0.274 79 P C -1.042 175.825 177.300 -0.722 0.000 1.231 79 P CA 0.030 62.660 63.100 -0.783 0.000 0.790 79 P CB 0.783 32.283 31.700 -0.333 0.000 0.951 80 F N -0.085 119.809 119.950 -0.094 0.000 2.588 80 F HA 0.402 4.933 4.527 0.007 0.000 0.314 80 F C 0.753 176.540 175.800 -0.022 0.000 1.069 80 F CA -1.407 56.565 58.000 -0.047 0.000 0.931 80 F CB 1.840 40.820 39.000 -0.033 0.000 1.260 80 F HN 0.113 nan 8.300 nan 0.000 0.465 81 K N 0.934 121.455 120.400 0.202 0.000 2.412 81 K HA 0.492 4.815 4.320 0.004 0.000 0.281 81 K C 0.746 177.405 176.600 0.099 0.000 1.027 81 K CA 0.938 57.293 56.287 0.112 0.000 0.989 81 K CB 0.461 33.011 32.500 0.085 0.000 0.935 81 K HN 0.834 nan 8.250 nan 0.000 0.475 82 G N 2.455 111.300 108.800 0.074 0.000 2.194 82 G HA2 -0.298 3.664 3.960 0.004 0.000 0.236 82 G HA3 -0.298 3.664 3.960 0.004 0.000 0.236 82 G C -0.103 174.837 174.900 0.065 0.000 0.987 82 G CA 0.293 45.428 45.100 0.057 0.000 0.635 82 G HN 0.775 nan 8.290 nan 0.000 0.520 83 E N 0.593 120.849 120.200 0.094 0.000 2.313 83 E HA 0.497 4.849 4.350 0.004 0.000 0.276 83 E C -0.080 176.561 176.600 0.069 0.000 1.031 83 E CA -0.554 55.905 56.400 0.097 0.000 0.857 83 E CB 1.096 30.879 29.700 0.138 0.000 1.040 83 E HN 0.142 nan 8.360 nan 0.000 0.408 84 V N 5.578 125.529 119.914 0.062 0.000 2.394 84 V HA 0.407 4.529 4.120 0.004 0.000 0.282 84 V C -0.146 175.985 176.094 0.062 0.000 1.031 84 V CA -0.423 61.908 62.300 0.052 0.000 0.881 84 V CB 1.069 32.918 31.823 0.043 0.000 0.982 84 V HN 0.601 nan 8.190 nan 0.000 0.451 85 V N 0.976 120.927 119.914 0.060 0.000 3.087 85 V HA 0.693 4.815 4.120 0.004 0.000 0.306 85 V C -1.168 174.957 176.094 0.052 0.000 1.187 85 V CA -1.028 61.317 62.300 0.075 0.000 0.999 85 V CB 2.357 34.250 31.823 0.117 0.000 1.049 85 V HN 0.610 nan 8.190 nan 0.000 0.431 86 D N 1.709 122.139 120.400 0.050 0.000 2.255 86 D HA 0.807 5.450 4.640 0.004 0.000 0.249 86 D C 0.139 176.447 176.300 0.014 0.000 1.078 86 D CA 0.553 54.569 54.000 0.027 0.000 0.896 86 D CB 1.843 42.657 40.800 0.023 0.000 1.194 86 D HN 1.204 nan 8.370 nan 0.000 0.429 87 A N 1.232 124.050 122.820 -0.002 0.000 2.532 87 A HA 0.654 4.976 4.320 0.004 0.000 0.290 87 A C -1.176 176.398 177.584 -0.018 0.000 1.143 87 A CA -0.667 51.360 52.037 -0.017 0.000 0.728 87 A CB 1.484 20.472 19.000 -0.021 0.000 1.317 87 A HN 0.309 nan 8.150 nan 0.000 0.414 88 V N 1.142 121.043 119.914 -0.021 0.000 2.398 88 V HA 0.329 4.452 4.120 0.004 0.000 0.286 88 V C -0.137 175.958 176.094 0.002 0.000 1.026 88 V CA -0.526 61.767 62.300 -0.011 0.000 0.868 88 V CB 1.536 33.350 31.823 -0.015 0.000 0.982 88 V HN 0.646 nan 8.190 nan 0.000 0.443 89 V N 5.497 125.415 119.914 0.007 0.000 2.479 89 V HA 0.088 4.210 4.120 0.004 0.000 0.281 89 V C 1.497 177.620 176.094 0.049 0.000 1.031 89 V CA 0.955 63.267 62.300 0.021 0.000 1.038 89 V CB 1.002 32.829 31.823 0.008 0.000 0.981 89 V HN 1.125 nan 8.190 nan 0.000 0.478 90 T N 1.261 115.868 114.554 0.088 0.000 3.040 90 T HA 0.156 4.508 4.350 0.004 0.000 0.252 90 T C 0.462 175.254 174.700 0.153 0.000 1.064 90 T CA 0.159 62.325 62.100 0.110 0.000 1.110 90 T CB 0.356 69.295 68.868 0.118 0.000 0.921 90 T HN 0.595 nan 8.240 nan 0.000 0.480 91 Q N 0.191 120.106 119.800 0.193 0.000 2.403 91 Q HA 0.497 4.839 4.340 0.004 0.000 0.267 91 Q C -2.458 173.574 176.000 0.054 0.000 0.991 91 Q CA -0.649 55.275 55.803 0.202 0.000 0.906 91 Q CB 2.543 31.523 28.738 0.403 0.000 1.422 91 Q HN 0.145 nan 8.270 nan 0.000 0.400 92 V N 3.768 123.731 119.914 0.081 0.000 2.370 92 V HA 0.486 4.608 4.120 0.004 0.000 0.283 92 V C -0.324 175.831 176.094 0.103 0.000 1.023 92 V CA -0.470 61.892 62.300 0.103 0.000 0.857 92 V CB 1.325 33.329 31.823 0.300 0.000 0.985 92 V HN 0.780 nan 8.190 nan 0.000 0.443 93 N N 2.530 121.126 118.700 -0.173 0.000 2.577 93 N HA 0.410 5.152 4.740 0.004 0.000 0.285 93 N C 1.024 176.071 175.510 -0.771 0.000 1.309 93 N CA -0.812 52.051 53.050 -0.312 0.000 0.798 93 N CB 1.718 40.035 38.487 -0.283 0.000 1.463 93 N HN 0.570 nan 8.380 nan 0.000 0.518 94 K N -0.215 119.584 120.400 -1.001 0.000 2.365 94 K HA 0.047 4.370 4.320 0.004 0.000 0.199 94 K C 0.811 177.163 176.600 -0.413 0.000 1.045 94 K CA 0.897 56.520 56.287 -1.106 0.000 0.962 94 K CB -0.037 32.080 32.500 -0.638 0.000 0.759 94 K HN 0.183 nan 8.250 nan 0.000 0.469 95 V N 0.809 120.571 119.914 -0.252 0.000 2.667 95 V HA 0.029 4.151 4.120 0.004 0.000 0.252 95 V C 1.234 177.285 176.094 -0.071 0.000 1.065 95 V CA 1.378 63.644 62.300 -0.057 0.000 1.083 95 V CB -0.220 31.673 31.823 0.118 0.000 0.692 95 V HN 0.764 nan 8.190 nan 0.000 0.468 96 G N -0.948 107.712 108.800 -0.235 0.000 2.334 96 G HA2 0.220 4.183 3.960 0.004 0.000 0.249 96 G HA3 0.220 4.183 3.960 0.004 0.000 0.249 96 G C -2.095 172.453 174.900 -0.587 0.000 1.327 96 G CA -0.763 44.084 45.100 -0.423 0.000 0.979 96 G HN -0.071 nan 8.290 nan 0.000 0.471 97 L N 0.743 121.582 121.223 -0.640 0.000 2.322 97 L HA 0.720 5.062 4.340 0.004 0.000 0.281 97 L C -0.537 176.193 176.870 -0.234 0.000 1.014 97 L CA -0.890 53.651 54.840 -0.497 0.000 0.815 97 L CB 0.954 42.767 42.059 -0.409 0.000 1.247 97 L HN 0.466 nan 8.230 nan 0.000 0.421 98 F N 1.932 121.918 119.950 0.059 0.000 2.415 98 F HA 0.629 5.161 4.527 0.008 0.000 0.348 98 F C 0.734 176.555 175.800 0.036 0.000 1.119 98 F CA -0.639 57.431 58.000 0.116 0.000 1.069 98 F CB 1.983 41.068 39.000 0.142 0.000 1.124 98 F HN 0.516 nan 8.300 nan 0.000 0.472 99 T N -0.352 114.324 114.554 0.203 0.000 2.838 99 T HA 0.602 4.954 4.350 0.004 0.000 0.292 99 T C -1.075 173.643 174.700 0.031 0.000 1.113 99 T CA -0.968 61.177 62.100 0.075 0.000 1.008 99 T CB 2.462 71.337 68.868 0.012 0.000 1.259 99 T HN 0.578 nan 8.240 nan 0.000 0.520 100 E N 0.017 120.210 120.200 -0.012 0.000 2.292 100 E HA 0.540 4.893 4.350 0.004 0.000 0.272 100 E C -1.191 175.349 176.600 -0.100 0.000 0.881 100 E CA -0.719 55.645 56.400 -0.060 0.000 0.754 100 E CB 2.370 32.039 29.700 -0.053 0.000 1.201 100 E HN 0.582 nan 8.360 nan 0.000 0.425 101 I N 3.617 124.086 120.570 -0.169 0.000 2.555 101 I HA 0.323 4.496 4.170 0.004 0.000 0.275 101 I C 0.782 176.629 176.117 -0.450 0.000 1.082 101 I CA -0.186 60.975 61.300 -0.232 0.000 1.167 101 I CB 0.689 38.590 38.000 -0.164 0.000 1.312 101 I HN 0.863 nan 8.210 nan 0.000 0.493 102 G N 7.069 115.672 108.800 -0.329 0.000 2.543 102 G HA2 -0.254 3.708 3.960 0.004 0.000 0.286 102 G HA3 -0.254 3.708 3.960 0.004 0.000 0.286 102 G C -1.554 173.116 174.900 -0.384 0.000 1.153 102 G CA 0.223 45.105 45.100 -0.365 0.000 0.968 102 G HN 0.477 nan 8.290 nan 0.000 0.544 103 P HA 0.264 nan 4.420 nan 0.000 0.262 103 P C 0.424 177.373 177.300 -0.584 0.000 1.304 103 P CA 0.551 63.325 63.100 -0.543 0.000 0.859 103 P CB 0.216 31.517 31.700 -0.665 0.000 1.310 104 M N 0.121 119.404 119.600 -0.528 0.000 2.383 104 M HA 0.416 4.899 4.480 0.004 0.000 0.325 104 M C -0.939 175.302 176.300 -0.098 0.000 1.092 104 M CA -0.460 54.729 55.300 -0.186 0.000 0.961 104 M CB 2.181 34.744 32.600 -0.062 0.000 1.672 104 M HN -0.341 nan 8.290 nan 0.000 0.438 105 S N 2.815 118.493 115.700 -0.037 0.000 2.562 105 S HA 0.511 4.983 4.470 0.004 0.000 0.275 105 S C -1.085 173.313 174.600 -0.337 0.000 1.281 105 S CA -0.645 57.485 58.200 -0.116 0.000 1.045 105 S CB 1.053 64.250 63.200 -0.005 0.000 0.962 105 S HN 0.783 nan 8.310 nan 0.000 0.503 106 C N 5.109 124.266 119.300 -0.237 0.000 2.505 106 C HA 0.638 5.101 4.460 0.004 0.000 0.342 106 C C -0.905 174.059 174.990 -0.043 0.000 1.121 106 C CA -0.999 57.867 59.018 -0.253 0.000 1.306 106 C CB -0.762 26.904 27.740 -0.123 0.000 1.897 106 C HN 0.843 nan 8.230 nan 0.000 0.446 107 F N 6.917 126.757 119.950 -0.183 0.000 2.408 107 F HA 0.765 5.295 4.527 0.004 0.000 0.344 107 F C -0.378 175.456 175.800 0.057 0.000 1.112 107 F CA -1.009 57.060 58.000 0.115 0.000 1.096 107 F CB 0.766 39.988 39.000 0.370 0.000 1.129 107 F HN 0.533 nan 8.300 nan 0.000 0.486 108 I N 5.687 125.794 120.570 -0.771 0.000 2.405 108 I HA 0.154 4.327 4.170 0.004 0.000 0.280 108 I C 0.080 175.517 176.117 -1.134 0.000 1.027 108 I CA -0.638 60.221 61.300 -0.734 0.000 1.161 108 I CB 1.194 38.938 38.000 -0.427 0.000 1.300 108 I HN 0.599 nan 8.210 nan 0.000 0.463 109 S N 4.885 119.968 115.700 -1.028 0.000 2.560 109 S HA 0.053 4.526 4.470 0.004 0.000 0.284 109 S C 1.481 175.799 174.600 -0.471 0.000 1.327 109 S CA -0.033 57.757 58.200 -0.683 0.000 1.055 109 S CB 0.667 63.764 63.200 -0.172 0.000 0.868 109 S HN 0.722 nan 8.310 nan 0.000 0.506 110 R N 2.155 122.380 120.500 -0.458 0.000 2.170 110 R HA -0.125 4.217 4.340 0.004 0.000 0.242 110 R C 1.365 177.553 176.300 -0.186 0.000 1.145 110 R CA 1.793 57.714 56.100 -0.298 0.000 0.984 110 R CB -0.300 29.866 30.300 -0.223 0.000 0.869 110 R HN 0.783 nan 8.270 nan 0.000 0.455 111 H N -1.243 117.811 119.070 -0.028 0.000 2.524 111 H HA 0.068 4.627 4.556 0.004 0.000 0.282 111 H C 1.445 176.755 175.328 -0.030 0.000 1.016 111 H CA 1.103 57.147 56.048 -0.008 0.000 1.270 111 H CB 0.286 30.058 29.762 0.018 0.000 1.394 111 H HN 0.165 nan 8.280 nan 0.000 0.568 112 S N 0.155 115.849 115.700 -0.009 0.000 2.540 112 S HA 0.209 4.682 4.470 0.004 0.000 0.218 112 S C 0.899 175.454 174.600 -0.076 0.000 0.977 112 S CA -0.183 57.993 58.200 -0.041 0.000 0.918 112 S CB 0.649 63.798 63.200 -0.086 0.000 0.806 112 S HN 0.144 nan 8.310 nan 0.000 0.496 113 I N 2.970 123.483 120.570 -0.096 0.000 2.353 113 I HA 0.299 4.471 4.170 0.004 0.000 0.293 113 I C -2.472 173.634 176.117 -0.017 0.000 0.992 113 I CA -2.622 58.621 61.300 -0.096 0.000 1.268 113 I CB 0.995 38.899 38.000 -0.161 0.000 1.387 113 I HN -0.148 nan 8.210 nan 0.000 0.478 114 P HA -0.083 nan 4.420 nan 0.000 0.269 114 P C 0.639 177.963 177.300 0.039 0.000 1.200 114 P CA 0.225 63.332 63.100 0.012 0.000 0.779 114 P CB 0.505 32.206 31.700 0.002 0.000 0.841 115 S N 0.300 116.022 115.700 0.037 0.000 2.406 115 S HA -0.138 4.334 4.470 0.004 0.000 0.228 115 S C 1.354 175.981 174.600 0.044 0.000 1.020 115 S CA 0.887 59.114 58.200 0.046 0.000 0.965 115 S CB -0.783 62.438 63.200 0.035 0.000 0.798 115 S HN 0.382 nan 8.310 nan 0.000 0.488 116 E N 1.381 121.600 120.200 0.032 0.000 2.160 116 E HA -0.002 4.351 4.350 0.004 0.000 0.195 116 E C 0.894 177.520 176.600 0.042 0.000 0.991 116 E CA 0.761 57.177 56.400 0.027 0.000 0.810 116 E CB -0.418 29.291 29.700 0.015 0.000 0.742 116 E HN 0.462 nan 8.360 nan 0.000 0.466 117 M N 0.683 120.326 119.600 0.071 0.000 2.043 117 M HA 0.153 4.635 4.480 0.004 0.000 0.272 117 M C 0.262 176.622 176.300 0.099 0.000 1.279 117 M CA 0.421 55.794 55.300 0.120 0.000 1.109 117 M CB -0.182 32.552 32.600 0.224 0.000 1.377 117 M HN 0.113 nan 8.290 nan 0.000 0.469 118 E N -0.299 119.938 120.200 0.063 0.000 2.478 118 E HA 0.319 4.671 4.350 0.004 0.000 0.293 118 E C -1.665 174.766 176.600 -0.281 0.000 1.011 118 E CA -0.720 55.651 56.400 -0.047 0.000 0.834 118 E CB 0.778 30.455 29.700 -0.037 0.000 1.226 118 E HN 0.297 nan 8.360 nan 0.000 0.419 119 F N 2.375 121.965 119.950 -0.599 0.000 2.440 119 F HA 0.431 4.961 4.527 0.004 0.000 0.323 119 F C -0.144 175.422 175.800 -0.390 0.000 1.192 119 F CA 0.285 57.798 58.000 -0.811 0.000 1.252 119 F CB 1.122 39.768 39.000 -0.591 0.000 1.214 119 F HN 0.646 nan 8.300 nan 0.000 0.578 120 D N 4.761 124.370 120.400 -1.318 0.000 2.362 120 D HA 0.208 4.850 4.640 0.004 0.000 0.232 120 D C -2.351 173.296 176.300 -1.088 0.000 1.329 120 D CA -1.395 52.065 54.000 -0.900 0.000 0.944 120 D CB 1.256 41.783 40.800 -0.455 0.000 1.471 120 D HN 0.210 nan 8.370 nan 0.000 0.533 121 P HA 0.000 nan 4.420 nan 0.000 0.237 121 P C 0.469 177.610 177.300 -0.266 0.000 1.178 121 P CA 0.335 63.097 63.100 -0.563 0.000 0.766 121 P CB 0.615 32.196 31.700 -0.199 0.000 0.876 122 N N -0.365 118.177 118.700 -0.264 0.000 2.387 122 N HA -0.030 4.712 4.740 0.004 0.000 0.176 122 N C 0.977 176.410 175.510 -0.128 0.000 1.022 122 N CA 0.299 53.258 53.050 -0.152 0.000 0.883 122 N CB -0.758 37.653 38.487 -0.127 0.000 1.019 122 N HN 0.063 nan 8.380 nan 0.000 0.435 123 S N 0.973 116.577 115.700 -0.159 0.000 2.558 123 S HA -0.116 4.357 4.470 0.004 0.000 0.297 123 S C 1.712 176.267 174.600 -0.075 0.000 1.283 123 S CA 0.696 58.828 58.200 -0.112 0.000 1.044 123 S CB 0.039 63.163 63.200 -0.126 0.000 0.789 123 S HN 0.497 nan 8.310 nan 0.000 0.500 124 N N 4.512 123.182 118.700 -0.050 0.000 2.058 124 N HA -0.114 4.628 4.740 0.004 0.000 0.200 124 N C -1.635 173.860 175.510 -0.025 0.000 1.033 124 N CA 1.824 54.856 53.050 -0.031 0.000 0.880 124 N CB -2.259 36.215 38.487 -0.021 0.000 1.069 124 N HN 0.689 nan 8.380 nan 0.000 0.461 125 P HA 0.433 nan 4.420 nan 0.000 0.301 125 P C -2.720 174.569 177.300 -0.019 0.000 1.337 125 P CA -1.633 61.465 63.100 -0.004 0.000 0.889 125 P CB 1.818 33.523 31.700 0.009 0.000 1.050 126 P HA 0.013 nan 4.420 nan 0.000 0.267 126 P C -0.244 177.056 177.300 0.000 0.000 1.201 126 P CA 0.300 63.373 63.100 -0.045 0.000 0.775 126 P CB 0.291 32.030 31.700 0.066 0.000 0.854 127 C N 0.757 120.009 119.300 -0.080 0.000 3.266 127 C HA 0.636 5.099 4.460 0.004 0.000 0.369 127 C C -1.864 173.143 174.990 0.028 0.000 1.580 127 C CA -0.731 58.322 59.018 0.059 0.000 1.165 127 C CB 0.306 28.054 27.740 0.015 0.000 1.835 127 C HN 0.424 nan 8.230 nan 0.000 0.433 128 Y N 1.627 121.947 120.300 0.034 0.000 2.462 128 Y HA 0.803 5.356 4.550 0.004 0.000 0.346 128 Y C 0.037 175.939 175.900 0.004 0.000 0.976 128 Y CA -0.119 58.009 58.100 0.047 0.000 1.044 128 Y CB 1.793 40.282 38.460 0.049 0.000 1.230 128 Y HN 0.965 nan 8.280 nan 0.000 0.455 129 K N -0.561 119.882 120.400 0.073 0.000 2.622 129 K HA 0.429 4.752 4.320 0.004 0.000 0.273 129 K C -1.403 175.209 176.600 0.020 0.000 0.957 129 K CA -1.005 55.304 56.287 0.038 0.000 0.861 129 K CB 1.060 33.556 32.500 -0.006 0.000 1.405 129 K HN 0.564 nan 8.250 nan 0.000 0.406 130 T N -0.639 113.926 114.554 0.019 0.000 2.898 130 T HA 0.144 4.496 4.350 0.004 0.000 0.301 130 T C 1.773 176.469 174.700 -0.006 0.000 1.049 130 T CA -0.289 61.817 62.100 0.010 0.000 1.095 130 T CB 0.545 69.418 68.868 0.007 0.000 0.976 130 T HN 0.833 nan 8.240 nan 0.000 0.539 131 M N 0.196 119.790 119.600 -0.010 0.000 2.144 131 M HA -0.133 4.349 4.480 0.004 0.000 0.260 131 M C 1.621 177.912 176.300 -0.016 0.000 1.067 131 M CA 2.305 57.594 55.300 -0.018 0.000 1.095 131 M CB -1.137 31.454 32.600 -0.015 0.000 1.365 131 M HN 0.660 nan 8.290 nan 0.000 0.406 132 D N 0.745 121.139 120.400 -0.011 0.000 2.170 132 D HA -0.286 4.356 4.640 0.004 0.000 0.193 132 D C 1.231 177.525 176.300 -0.011 0.000 1.004 132 D CA 2.654 56.648 54.000 -0.009 0.000 0.860 132 D CB -0.006 40.790 40.800 -0.007 0.000 0.931 132 D HN 0.756 nan 8.370 nan 0.000 0.448 133 E N -1.820 118.373 120.200 -0.011 0.000 4.129 133 E HA -0.247 4.105 4.350 0.004 0.000 0.354 133 E C 0.655 177.251 176.600 -0.007 0.000 0.673 133 E CA 1.107 57.500 56.400 -0.012 0.000 1.347 133 E CB -1.732 27.959 29.700 -0.015 0.000 1.722 133 E HN 0.380 nan 8.360 nan 0.000 0.410 134 D N -0.122 120.275 120.400 -0.005 0.000 2.097 134 D HA -0.004 4.638 4.640 0.004 0.000 0.195 134 D C 0.699 176.999 176.300 -0.001 0.000 0.989 134 D CA 1.768 55.766 54.000 -0.004 0.000 0.827 134 D CB 0.248 41.045 40.800 -0.006 0.000 0.966 134 D HN 0.472 nan 8.370 nan 0.000 0.456 135 I N 0.353 120.926 120.570 0.004 0.000 2.474 135 I HA 0.367 4.539 4.170 0.004 0.000 0.294 135 I C -0.976 175.153 176.117 0.021 0.000 1.005 135 I CA -0.976 60.330 61.300 0.010 0.000 1.113 135 I CB 2.530 40.537 38.000 0.011 0.000 1.289 135 I HN -0.306 nan 8.210 nan 0.000 0.436 136 V N 6.923 126.851 119.914 0.023 0.000 2.612 136 V HA 0.459 4.581 4.120 0.004 0.000 0.301 136 V C -0.390 175.729 176.094 0.042 0.000 1.059 136 V CA -0.373 61.947 62.300 0.034 0.000 0.886 136 V CB 2.318 34.151 31.823 0.018 0.000 1.007 136 V HN 0.486 nan 8.190 nan 0.000 0.426 137 I N 5.644 126.258 120.570 0.074 0.000 2.389 137 I HA 0.627 4.799 4.170 0.004 0.000 0.288 137 I C -0.158 176.012 176.117 0.088 0.000 0.999 137 I CA -0.328 61.010 61.300 0.063 0.000 1.129 137 I CB 1.778 39.803 38.000 0.042 0.000 1.288 137 I HN 0.798 nan 8.210 nan 0.000 0.444 138 Q N 3.152 122.987 119.800 0.059 0.000 2.626 138 Q HA 0.583 4.925 4.340 0.004 0.000 0.300 138 Q C -0.572 175.458 176.000 0.050 0.000 0.988 138 Q CA -1.067 54.775 55.803 0.066 0.000 0.761 138 Q CB 0.925 29.692 28.738 0.049 0.000 1.494 138 Q HN 0.517 nan 8.270 nan 0.000 0.439 139 Q N 0.760 120.595 119.800 0.058 0.000 2.368 139 Q HA 0.022 4.364 4.340 0.004 0.000 0.331 139 Q C 0.307 176.329 176.000 0.036 0.000 1.086 139 Q CA 1.450 57.285 55.803 0.053 0.000 1.031 139 Q CB -0.568 28.205 28.738 0.059 0.000 1.125 139 Q HN 0.946 nan 8.270 nan 0.000 0.389 140 D N -0.140 120.278 120.400 0.030 0.000 2.911 140 D HA -0.127 4.516 4.640 0.004 0.000 0.199 140 D C -0.676 175.631 176.300 0.011 0.000 1.041 140 D CA 1.474 55.485 54.000 0.018 0.000 1.013 140 D CB -0.622 40.188 40.800 0.016 0.000 1.093 140 D HN 0.826 nan 8.370 nan 0.000 0.431 141 D N 0.791 121.199 120.400 0.013 0.000 2.344 141 D HA 0.279 4.921 4.640 0.004 0.000 0.244 141 D C 0.316 176.617 176.300 0.001 0.000 1.134 141 D CA 0.278 54.283 54.000 0.008 0.000 0.930 141 D CB 0.562 41.369 40.800 0.011 0.000 1.175 141 D HN 0.264 nan 8.370 nan 0.000 0.437 142 E N 0.903 121.103 120.200 -0.001 0.000 2.166 142 E HA 0.522 4.875 4.350 0.004 0.000 0.275 142 E C -0.217 176.380 176.600 -0.005 0.000 0.941 142 E CA -0.606 55.791 56.400 -0.004 0.000 0.784 142 E CB 1.770 31.469 29.700 -0.002 0.000 1.115 142 E HN 0.375 nan 8.360 nan 0.000 0.399 143 I N -1.382 119.182 120.570 -0.010 0.000 2.934 143 I HA 0.575 4.748 4.170 0.004 0.000 0.306 143 I C -0.609 175.504 176.117 -0.006 0.000 1.110 143 I CA -1.288 60.004 61.300 -0.013 0.000 1.019 143 I CB 2.223 40.203 38.000 -0.032 0.000 1.227 143 I HN 0.229 nan 8.210 nan 0.000 0.434 144 R N 3.721 124.221 120.500 0.001 0.000 2.346 144 R HA 0.705 5.047 4.340 0.004 0.000 0.311 144 R C -1.154 175.148 176.300 0.003 0.000 0.983 144 R CA -0.657 55.451 56.100 0.013 0.000 0.880 144 R CB 1.820 32.139 30.300 0.030 0.000 1.100 144 R HN 0.693 nan 8.270 nan 0.000 0.453 145 L N -0.499 120.727 121.223 0.005 0.000 2.359 145 L HA 0.656 4.998 4.340 0.004 0.000 0.256 145 L C -0.889 175.988 176.870 0.012 0.000 1.026 145 L CA -0.920 53.917 54.840 -0.005 0.000 0.828 145 L CB 1.541 43.583 42.059 -0.028 0.000 1.406 145 L HN 0.326 nan 8.230 nan 0.000 0.413 146 K N 1.423 121.828 120.400 0.009 0.000 2.274 146 K HA 0.602 4.925 4.320 0.004 0.000 0.262 146 K C -1.061 175.551 176.600 0.019 0.000 0.961 146 K CA -0.605 55.696 56.287 0.023 0.000 0.833 146 K CB 1.158 33.673 32.500 0.025 0.000 1.102 146 K HN 0.774 nan 8.250 nan 0.000 0.436 147 I N 5.271 125.861 120.570 0.032 0.000 2.436 147 I HA -0.047 4.126 4.170 0.004 0.000 0.289 147 I C 0.852 176.994 176.117 0.042 0.000 1.083 147 I CA -0.166 61.153 61.300 0.032 0.000 1.372 147 I CB 1.170 39.194 38.000 0.039 0.000 1.408 147 I HN 0.541 nan 8.210 nan 0.000 0.516 148 V N 5.682 125.620 119.914 0.041 0.000 3.431 148 V HA 0.297 4.420 4.120 0.004 0.000 0.253 148 V C 0.876 177.010 176.094 0.068 0.000 1.184 148 V CA 0.556 62.887 62.300 0.051 0.000 1.104 148 V CB 0.325 32.176 31.823 0.046 0.000 0.799 148 V HN 0.898 nan 8.190 nan 0.000 0.462 149 G N -0.251 108.596 108.800 0.080 0.000 2.698 149 G HA2 0.591 4.553 3.960 0.004 0.000 0.293 149 G HA3 0.591 4.553 3.960 0.004 0.000 0.293 149 G C -0.980 173.984 174.900 0.108 0.000 1.437 149 G CA 0.179 45.338 45.100 0.098 0.000 0.852 149 G HN 0.111 nan 8.290 nan 0.000 0.499 150 T N -1.606 113.015 114.554 0.111 0.000 2.912 150 T HA 0.765 5.117 4.350 0.004 0.000 0.299 150 T C -0.903 173.879 174.700 0.136 0.000 1.052 150 T CA -0.943 61.229 62.100 0.120 0.000 0.996 150 T CB 2.596 71.508 68.868 0.073 0.000 1.070 150 T HN 0.672 nan 8.240 nan 0.000 0.465 151 R N 2.506 123.115 120.500 0.183 0.000 2.468 151 R HA 0.552 4.894 4.340 0.004 0.000 0.302 151 R C -1.521 174.843 176.300 0.107 0.000 1.041 151 R CA -0.552 55.629 56.100 0.135 0.000 0.899 151 R CB 1.647 32.033 30.300 0.143 0.000 1.167 151 R HN 0.697 nan 8.270 nan 0.000 0.483 152 V N 5.345 125.287 119.914 0.046 0.000 2.539 152 V HA 0.507 4.629 4.120 0.004 0.000 0.292 152 V C -0.413 175.677 176.094 -0.007 0.000 1.045 152 V CA -0.097 62.208 62.300 0.008 0.000 0.945 152 V CB 1.525 33.335 31.823 -0.021 0.000 0.993 152 V HN 0.964 nan 8.190 nan 0.000 0.464 153 D N 4.187 124.573 120.400 -0.022 0.000 2.989 153 D HA 0.388 5.030 4.640 0.004 0.000 0.284 153 D C 1.090 177.370 176.300 -0.034 0.000 1.212 153 D CA 0.103 54.088 54.000 -0.025 0.000 1.055 153 D CB 1.065 41.850 40.800 -0.025 0.000 1.351 153 D HN 0.531 nan 8.370 nan 0.000 0.611 154 K N 0.321 120.704 120.400 -0.028 0.000 1.998 154 K HA -0.248 4.074 4.320 0.004 0.000 0.228 154 K C 1.277 177.856 176.600 -0.035 0.000 1.053 154 K CA 2.560 58.832 56.287 -0.025 0.000 0.988 154 K CB -1.342 31.146 32.500 -0.019 0.000 0.735 154 K HN 0.641 nan 8.250 nan 0.000 0.448 155 N N 0.728 119.401 118.700 -0.044 0.000 2.733 155 N HA 0.342 5.085 4.740 0.004 0.000 0.271 155 N C -2.021 173.423 175.510 -0.111 0.000 1.720 155 N CA -0.092 52.916 53.050 -0.069 0.000 0.803 155 N CB 0.827 39.293 38.487 -0.035 0.000 1.208 155 N HN 0.564 nan 8.380 nan 0.000 0.498 156 D N 0.093 120.392 120.400 -0.168 0.000 2.884 156 D HA 0.312 4.954 4.640 0.004 0.000 0.255 156 D C -1.684 174.512 176.300 -0.172 0.000 1.142 156 D CA -0.380 53.492 54.000 -0.213 0.000 0.726 156 D CB 1.021 41.810 40.800 -0.020 0.000 1.436 156 D HN 0.131 nan 8.370 nan 0.000 0.441 157 I N 2.700 123.171 120.570 -0.165 0.000 2.466 157 I HA 0.452 4.624 4.170 0.004 0.000 0.289 157 I C -0.962 175.311 176.117 0.259 0.000 1.026 157 I CA -0.947 60.376 61.300 0.039 0.000 1.078 157 I CB 1.545 39.543 38.000 -0.003 0.000 1.249 157 I HN 0.292 nan 8.210 nan 0.000 0.429 158 F N 6.229 126.232 119.950 0.089 0.000 2.450 158 F HA 0.823 5.350 4.527 -0.001 0.000 0.332 158 F C -0.142 175.723 175.800 0.109 0.000 1.093 158 F CA -0.289 57.773 58.000 0.104 0.000 1.003 158 F CB 1.357 40.390 39.000 0.056 0.000 1.151 158 F HN 0.468 nan 8.300 nan 0.000 0.474 159 A N 6.077 128.620 122.820 -0.461 0.000 2.423 159 A HA 0.838 5.160 4.320 0.004 0.000 0.304 159 A C -1.290 176.130 177.584 -0.274 0.000 1.104 159 A CA -0.779 51.144 52.037 -0.190 0.000 0.757 159 A CB 1.352 20.298 19.000 -0.090 0.000 1.313 159 A HN 0.857 nan 8.150 nan 0.000 0.423 160 I N -1.083 119.495 120.570 0.012 0.000 2.582 160 I HA 0.869 5.042 4.170 0.004 0.000 0.292 160 I C 0.010 176.148 176.117 0.034 0.000 1.066 160 I CA -0.751 60.612 61.300 0.105 0.000 1.053 160 I CB 2.082 40.249 38.000 0.278 0.000 1.241 160 I HN 0.721 nan 8.210 nan 0.000 0.421 161 G N 2.509 111.296 108.800 -0.023 0.000 2.630 161 G HA2 0.649 4.611 3.960 0.004 0.000 0.296 161 G HA3 0.649 4.611 3.960 0.004 0.000 0.296 161 G C -1.669 173.190 174.900 -0.069 0.000 1.285 161 G CA -0.707 44.371 45.100 -0.036 0.000 0.958 161 G HN 0.723 nan 8.290 nan 0.000 0.479 162 S N -1.354 114.318 115.700 -0.046 0.000 2.600 162 S HA 0.605 5.077 4.470 0.004 0.000 0.300 162 S C -0.478 174.091 174.600 -0.051 0.000 1.087 162 S CA -0.563 57.605 58.200 -0.053 0.000 0.965 162 S CB 1.594 64.783 63.200 -0.018 0.000 1.089 162 S HN 0.290 nan 8.310 nan 0.000 0.496 163 L N 3.429 124.615 121.223 -0.061 0.000 3.069 163 L HA 0.387 4.729 4.340 0.004 0.000 0.271 163 L C 1.445 178.297 176.870 -0.030 0.000 1.201 163 L CA 0.177 54.986 54.840 -0.051 0.000 1.015 163 L CB 0.179 42.188 42.059 -0.083 0.000 1.371 163 L HN 0.632 nan 8.230 nan 0.000 0.574 164 M N -0.893 118.696 119.600 -0.020 0.000 2.064 164 M HA -0.040 4.443 4.480 0.004 0.000 0.260 164 M C 0.466 176.768 176.300 0.002 0.000 1.073 164 M CA 0.987 56.283 55.300 -0.007 0.000 1.124 164 M CB -0.915 31.686 32.600 0.001 0.000 1.326 164 M HN 0.107 nan 8.290 nan 0.000 0.410 165 D N 1.885 122.294 120.400 0.014 0.000 2.429 165 D HA -0.042 4.601 4.640 0.004 0.000 0.233 165 D C -0.088 176.233 176.300 0.036 0.000 1.202 165 D CA 0.627 54.646 54.000 0.031 0.000 0.879 165 D CB 0.344 41.171 40.800 0.046 0.000 1.212 165 D HN 0.113 nan 8.370 nan 0.000 0.465 166 D N 0.455 120.890 120.400 0.059 0.000 2.414 166 D HA 0.014 4.656 4.640 0.004 0.000 0.242 166 D C 0.227 176.633 176.300 0.176 0.000 1.129 166 D CA 0.340 54.362 54.000 0.037 0.000 0.885 166 D CB 0.364 41.206 40.800 0.070 0.000 1.198 166 D HN 0.482 nan 8.370 nan 0.000 0.437 167 Y N -1.501 118.798 120.300 -0.000 0.000 4.569 167 Y HA -0.276 4.276 4.550 0.003 0.000 0.237 167 Y C 0.368 176.267 175.900 -0.002 0.000 1.090 167 Y CA 0.056 58.156 58.100 -0.000 0.000 2.052 167 Y CB -1.692 36.769 38.460 0.001 0.000 1.621 167 Y HN 0.322 nan 8.280 nan 0.000 0.682 168 L N -1.052 120.220 121.223 0.082 0.000 2.585 168 L HA 0.871 5.213 4.340 0.004 0.000 0.260 168 L C 1.349 178.229 176.870 0.015 0.000 1.085 168 L CA -0.257 54.612 54.840 0.050 0.000 0.913 168 L CB 0.948 43.024 42.059 0.028 0.000 1.638 168 L HN 0.279 nan 8.230 nan 0.000 0.531 169 G N -0.151 108.648 108.800 -0.002 0.000 2.508 169 G HA2 -0.212 3.750 3.960 0.004 0.000 0.220 169 G HA3 -0.212 3.750 3.960 0.004 0.000 0.220 169 G C -1.108 173.787 174.900 -0.008 0.000 1.287 169 G CA -0.342 44.748 45.100 -0.017 0.000 0.916 169 G HN 0.473 nan 8.290 nan 0.000 0.574 170 L N 0.233 121.451 121.223 -0.009 0.000 2.456 170 L HA 0.609 4.952 4.340 0.004 0.000 0.272 170 L C 0.792 177.667 176.870 0.007 0.000 1.189 170 L CA 0.226 55.065 54.840 -0.002 0.000 0.846 170 L CB 1.106 43.164 42.059 -0.000 0.000 1.111 170 L HN 0.852 nan 8.230 nan 0.000 0.475 171 V N 0.000 119.919 119.914 0.008 0.000 2.409 171 V HA 0.000 4.122 4.120 0.004 0.000 0.244 171 V CA 0.000 62.308 62.300 0.013 0.000 1.235 171 V CB 0.000 31.831 31.823 0.014 0.000 1.184 171 V HN 0.000 nan 8.190 nan 0.000 0.556