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 1fjg_1_C DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEV 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.884 174.900 -0.026 0.000 0.946 2 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 3 N N 0.438 119.118 118.700 -0.034 0.000 3.378 3 N HA 0.684 5.424 4.740 -0.000 0.000 0.294 3 N C -1.243 174.224 175.510 -0.070 0.000 1.544 3 N CA -1.337 51.682 53.050 -0.051 0.000 0.872 3 N CB 1.052 39.516 38.487 -0.038 0.000 1.670 3 N HN 0.177 nan 8.380 nan 0.000 0.551 4 K N 0.372 120.711 120.400 -0.102 0.000 6.165 4 K HA -0.087 4.233 4.320 -0.000 0.000 0.850 4 K C -0.971 175.525 176.600 -0.173 0.000 2.178 4 K CA 0.196 56.400 56.287 -0.138 0.000 1.624 4 K CB -1.190 31.258 32.500 -0.087 0.000 2.431 4 K HN 0.621 nan 8.250 nan 0.000 0.245 5 I N -0.316 120.105 120.570 -0.249 0.000 2.823 5 I HA 0.242 4.412 4.170 -0.000 0.000 0.290 5 I C 1.158 177.160 176.117 -0.193 0.000 1.091 5 I CA -0.395 60.778 61.300 -0.212 0.000 1.365 5 I CB 0.221 38.052 38.000 -0.282 0.000 1.427 5 I HN 0.475 nan 8.210 nan 0.000 0.583 6 H N 5.851 124.780 119.070 -0.235 0.000 3.034 6 H HA 0.103 4.659 4.556 -0.000 0.000 0.324 6 H C -1.653 173.515 175.328 -0.267 0.000 1.015 6 H CA -0.663 55.178 56.048 -0.344 0.000 1.429 6 H CB 0.844 30.445 29.762 -0.267 0.000 1.429 6 H HN 0.483 nan 8.280 nan 0.000 0.585 7 P HA -0.139 nan 4.420 nan 0.000 0.223 7 P C 1.152 178.472 177.300 0.034 0.000 1.151 7 P CA 1.162 64.177 63.100 -0.142 0.000 0.787 7 P CB 0.476 32.050 31.700 -0.211 0.000 0.788 8 I N 0.150 120.814 120.570 0.158 0.000 2.188 8 I HA -0.060 4.110 4.170 -0.000 0.000 0.237 8 I C 2.764 178.894 176.117 0.020 0.000 1.073 8 I CA 1.494 62.886 61.300 0.152 0.000 1.359 8 I CB -1.342 36.797 38.000 0.231 0.000 1.083 8 I HN -0.045 nan 8.210 nan 0.000 0.412 9 G N 0.813 109.620 108.800 0.012 0.000 2.507 9 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.221 9 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.221 9 G C 1.586 176.467 174.900 -0.032 0.000 1.119 9 G CA 0.647 45.667 45.100 -0.133 0.000 0.751 9 G HN 0.319 nan 8.290 nan 0.000 0.574 10 F N 2.230 122.119 119.950 -0.102 0.000 2.365 10 F HA 0.060 4.587 4.527 -0.000 0.000 0.300 10 F C 2.220 177.960 175.800 -0.101 0.000 1.090 10 F CA 0.882 58.822 58.000 -0.100 0.000 1.408 10 F CB 0.213 39.155 39.000 -0.097 0.000 1.060 10 F HN 0.242 nan 8.300 nan 0.000 0.534 11 R N -0.661 119.690 120.500 -0.247 0.000 2.690 11 R HA 0.231 4.571 4.340 -0.000 0.000 0.419 11 R C 1.088 177.221 176.300 -0.279 0.000 1.090 11 R CA -0.021 55.879 56.100 -0.333 0.000 1.064 11 R CB -0.868 29.279 30.300 -0.255 0.000 1.391 11 R HN 0.318 nan 8.270 nan 0.000 0.586 12 L N 0.709 121.715 121.223 -0.362 0.000 2.017 12 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 12 L C 2.495 179.167 176.870 -0.331 0.000 1.073 12 L CA 2.038 56.520 54.840 -0.596 0.000 0.745 12 L CB -0.563 40.856 42.059 -1.066 0.000 0.894 12 L HN 0.526 nan 8.230 nan 0.000 0.432 13 G N 0.350 109.062 108.800 -0.146 0.000 2.446 13 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.217 13 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.217 13 G C 1.022 175.920 174.900 -0.003 0.000 1.168 13 G CA 0.715 45.833 45.100 0.031 0.000 0.771 13 G HN 0.113 nan 8.290 nan 0.000 0.551 14 I N 0.403 120.922 120.570 -0.085 0.000 3.932 14 I HA 0.152 4.322 4.170 -0.000 0.000 0.256 14 I C 1.617 177.698 176.117 -0.061 0.000 1.408 14 I CA 0.075 61.335 61.300 -0.067 0.000 0.882 14 I CB -1.230 36.707 38.000 -0.105 0.000 1.657 14 I HN 0.161 nan 8.210 nan 0.000 0.733 15 T N 0.955 115.484 114.554 -0.041 0.000 2.471 15 T HA -0.091 4.259 4.350 -0.000 0.000 0.209 15 T C 0.247 174.926 174.700 -0.035 0.000 1.188 15 T CA 0.406 62.494 62.100 -0.019 0.000 3.931 15 T CB -0.994 67.876 68.868 0.003 0.000 0.557 15 T HN 0.685 nan 8.240 nan 0.000 0.199 16 R N 1.014 121.487 120.500 -0.045 0.000 3.963 16 R HA 0.138 4.478 4.340 -0.000 0.000 0.314 16 R C -1.687 174.551 176.300 -0.103 0.000 0.853 16 R CA -0.329 55.724 56.100 -0.079 0.000 1.136 16 R CB 0.063 30.285 30.300 -0.129 0.000 1.382 16 R HN 0.445 nan 8.270 nan 0.000 0.465 17 D N 2.213 122.615 120.400 0.004 0.000 2.377 17 D HA 0.194 4.834 4.640 -0.000 0.000 0.245 17 D C 0.373 176.736 176.300 0.104 0.000 1.196 17 D CA 0.120 54.212 54.000 0.153 0.000 0.962 17 D CB 0.628 41.533 40.800 0.174 0.000 1.127 17 D HN 0.258 nan 8.370 nan 0.000 0.471 18 W N 0.052 121.323 121.300 -0.049 0.000 2.030 18 W HA 0.065 4.725 4.660 -0.000 0.000 0.360 18 W C 1.140 177.628 176.519 -0.053 0.000 1.370 18 W CA -0.367 56.940 57.345 -0.064 0.000 1.433 18 W CB 0.453 29.853 29.460 -0.100 0.000 1.204 18 W HN 0.346 nan 8.180 nan 0.000 0.649 19 E N 0.144 120.453 120.200 0.182 0.000 2.501 19 E HA 0.099 4.449 4.350 -0.000 0.000 0.200 19 E C -0.576 176.094 176.600 0.116 0.000 1.016 19 E CA 0.147 56.606 56.400 0.099 0.000 0.921 19 E CB 0.702 30.431 29.700 0.048 0.000 1.034 19 E HN 0.061 nan 8.360 nan 0.000 0.468 20 S N 1.011 116.782 115.700 0.118 0.000 2.614 20 S HA 0.212 4.682 4.470 -0.000 0.000 0.259 20 S C -1.030 173.451 174.600 -0.197 0.000 1.118 20 S CA -0.869 57.355 58.200 0.040 0.000 1.065 20 S CB 0.614 63.831 63.200 0.029 0.000 1.121 20 S HN 0.183 nan 8.310 nan 0.000 0.458 21 R N 2.764 123.201 120.500 -0.105 0.000 2.352 21 R HA 0.551 4.891 4.340 -0.000 0.000 0.304 21 R C -1.136 175.124 176.300 -0.068 0.000 1.104 21 R CA -0.775 55.196 56.100 -0.215 0.000 0.991 21 R CB 0.783 31.033 30.300 -0.083 0.000 1.140 21 R HN 0.613 nan 8.270 nan 0.000 0.540 22 W N 2.707 123.888 121.300 -0.199 0.000 3.129 22 W HA 0.248 4.908 4.660 -0.000 0.000 0.333 22 W C -0.481 175.881 176.519 -0.261 0.000 1.141 22 W CA -1.975 55.200 57.345 -0.284 0.000 1.224 22 W CB -0.214 29.005 29.460 -0.403 0.000 1.393 22 W HN 0.401 nan 8.180 nan 0.000 0.499 23 Y N 2.021 122.451 120.300 0.218 0.000 2.844 23 Y HA 0.237 4.787 4.550 -0.000 0.000 0.350 23 Y C 0.975 177.001 175.900 0.210 0.000 1.277 23 Y CA -0.200 57.983 58.100 0.138 0.000 1.478 23 Y CB -0.815 37.703 38.460 0.098 0.000 1.346 23 Y HN 0.761 nan 8.280 nan 0.000 0.660 24 A N 1.168 124.258 122.820 0.449 0.000 2.718 24 A HA 0.287 4.607 4.320 -0.000 0.000 1.005 24 A C 1.195 179.046 177.584 0.446 0.000 1.872 24 A CA 1.650 53.901 52.037 0.358 0.000 3.207 24 A CB -1.610 17.526 19.000 0.226 0.000 1.644 24 A HN 2.544 nan 8.150 nan 0.000 0.974 25 G N -2.286 106.719 108.800 0.342 0.000 2.445 25 G HA2 0.084 4.044 3.960 -0.000 0.000 0.233 25 G HA3 0.084 4.044 3.960 -0.000 0.000 0.233 25 G C -0.034 175.048 174.900 0.303 0.000 1.308 25 G CA 0.347 45.644 45.100 0.330 0.000 1.179 25 G HN 0.707 nan 8.290 nan 0.000 0.637 26 K N -0.431 120.082 120.400 0.188 0.000 2.525 26 K HA 0.075 4.395 4.320 -0.000 0.000 0.192 26 K C 1.800 178.472 176.600 0.120 0.000 1.029 26 K CA 0.657 57.019 56.287 0.126 0.000 1.029 26 K CB 0.230 32.769 32.500 0.065 0.000 0.814 26 K HN 0.425 nan 8.250 nan 0.000 0.503 27 K N -0.314 120.177 120.400 0.151 0.000 2.450 27 K HA 0.091 4.411 4.320 -0.000 0.000 0.206 27 K C 1.107 177.844 176.600 0.229 0.000 1.148 27 K CA 0.140 56.517 56.287 0.149 0.000 1.014 27 K CB 0.860 33.435 32.500 0.124 0.000 0.966 27 K HN 0.055 nan 8.250 nan 0.000 0.566 28 Q N -1.146 118.803 119.800 0.248 0.000 2.211 28 Q HA 0.111 4.451 4.340 -0.000 0.000 0.242 28 Q C 0.934 177.064 176.000 0.218 0.000 0.825 28 Q CA -0.134 55.856 55.803 0.313 0.000 0.951 28 Q CB 0.314 29.166 28.738 0.189 0.000 1.130 28 Q HN 0.195 nan 8.270 nan 0.000 0.496 29 Y N 3.007 123.389 120.300 0.136 0.000 2.102 29 Y HA -0.315 4.235 4.550 -0.000 0.000 0.280 29 Y C 2.171 178.137 175.900 0.110 0.000 1.178 29 Y CA 2.257 60.485 58.100 0.213 0.000 1.146 29 Y CB 0.200 38.754 38.460 0.158 0.000 0.968 29 Y HN 0.049 nan 8.280 nan 0.000 0.504 30 R N -1.000 119.585 120.500 0.141 0.000 2.343 30 R HA -0.067 4.273 4.340 -0.000 0.000 0.202 30 R C 0.588 176.741 176.300 -0.244 0.000 1.023 30 R CA 1.235 57.302 56.100 -0.056 0.000 1.084 30 R CB -0.476 29.719 30.300 -0.175 0.000 0.956 30 R HN 0.455 nan 8.270 nan 0.000 0.478 31 H N -0.168 118.942 119.070 0.066 0.000 2.545 31 H HA 0.165 4.721 4.556 -0.000 0.000 0.251 31 H C 1.936 177.212 175.328 -0.086 0.000 0.934 31 H CA 0.305 56.348 56.048 -0.007 0.000 1.116 31 H CB 0.204 29.953 29.762 -0.021 0.000 1.439 31 H HN 0.097 nan 8.280 nan 0.000 0.445 32 L N 0.793 121.973 121.223 -0.071 0.000 2.093 32 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 32 L C 2.595 179.372 176.870 -0.155 0.000 1.085 32 L CA 0.834 55.452 54.840 -0.371 0.000 0.755 32 L CB -0.315 41.084 42.059 -1.100 0.000 0.904 32 L HN 0.121 nan 8.230 nan 0.000 0.435 33 L N 0.036 121.294 121.223 0.059 0.000 1.976 33 L HA -0.261 4.079 4.340 -0.000 0.000 0.209 33 L C 2.618 179.545 176.870 0.095 0.000 1.071 33 L CA 1.374 56.316 54.840 0.170 0.000 0.746 33 L CB -0.173 41.996 42.059 0.184 0.000 0.890 33 L HN 0.208 nan 8.230 nan 0.000 0.432 34 L N -0.121 121.144 121.223 0.070 0.000 2.043 34 L HA -0.327 4.013 4.340 -0.000 0.000 0.212 34 L C 2.505 179.398 176.870 0.037 0.000 1.075 34 L CA 1.970 56.845 54.840 0.057 0.000 0.752 34 L CB -0.246 41.852 42.059 0.066 0.000 0.891 34 L HN 0.474 nan 8.230 nan 0.000 0.432 35 E N -0.196 120.011 120.200 0.010 0.000 2.017 35 E HA -0.279 4.071 4.350 -0.000 0.000 0.193 35 E C 1.716 178.312 176.600 -0.007 0.000 0.997 35 E CA 1.757 58.144 56.400 -0.022 0.000 0.804 35 E CB 0.020 29.669 29.700 -0.086 0.000 0.757 35 E HN 0.460 nan 8.360 nan 0.000 0.448 36 D N -0.006 120.398 120.400 0.007 0.000 2.172 36 D HA -0.201 4.439 4.640 -0.000 0.000 0.196 36 D C 1.954 178.290 176.300 0.061 0.000 0.999 36 D CA 1.055 55.091 54.000 0.060 0.000 0.856 36 D CB -0.195 40.707 40.800 0.170 0.000 0.934 36 D HN 0.125 nan 8.370 nan 0.000 0.453 37 Q N 0.143 119.978 119.800 0.058 0.000 1.965 37 Q HA 0.015 4.355 4.340 -0.000 0.000 0.200 37 Q C 2.130 178.151 176.000 0.034 0.000 0.981 37 Q CA 1.070 56.903 55.803 0.050 0.000 0.834 37 Q CB -0.165 28.603 28.738 0.051 0.000 0.900 37 Q HN 0.099 nan 8.270 nan 0.000 0.426 38 R N 0.220 120.736 120.500 0.026 0.000 2.159 38 R HA -0.218 4.122 4.340 -0.000 0.000 0.252 38 R C 2.327 178.636 176.300 0.015 0.000 1.144 38 R CA 1.676 57.787 56.100 0.017 0.000 0.961 38 R CB -1.248 29.058 30.300 0.010 0.000 0.877 38 R HN 0.377 nan 8.270 nan 0.000 0.444 39 I N 0.680 121.259 120.570 0.014 0.000 2.043 39 I HA -0.364 3.806 4.170 -0.000 0.000 0.231 39 I C 2.629 178.761 176.117 0.024 0.000 1.024 39 I CA 1.585 62.894 61.300 0.015 0.000 1.309 39 I CB -0.458 37.551 38.000 0.016 0.000 1.030 39 I HN 0.203 nan 8.210 nan 0.000 0.389 40 R N 0.797 121.317 120.500 0.034 0.000 2.174 40 R HA -0.216 4.124 4.340 -0.000 0.000 0.253 40 R C 2.214 178.531 176.300 0.028 0.000 1.165 40 R CA 1.407 57.529 56.100 0.036 0.000 0.984 40 R CB -1.090 29.235 30.300 0.042 0.000 0.873 40 R HN 0.643 nan 8.270 nan 0.000 0.456 41 G N 1.681 110.495 108.800 0.023 0.000 2.628 41 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 41 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 41 G C 1.459 176.368 174.900 0.014 0.000 1.240 41 G CA 0.840 45.950 45.100 0.016 0.000 0.792 41 G HN 0.154 nan 8.290 nan 0.000 0.593 42 L N 0.172 121.404 121.223 0.016 0.000 1.955 42 L HA -0.075 4.265 4.340 -0.000 0.000 0.213 42 L C 3.009 179.894 176.870 0.024 0.000 1.072 42 L CA 0.973 55.823 54.840 0.017 0.000 0.755 42 L CB -0.778 41.290 42.059 0.015 0.000 0.888 42 L HN 0.194 nan 8.230 nan 0.000 0.432 43 L N -0.274 120.966 121.223 0.028 0.000 2.151 43 L HA -0.246 4.094 4.340 -0.000 0.000 0.215 43 L C 1.247 178.145 176.870 0.046 0.000 1.084 43 L CA 1.322 56.185 54.840 0.038 0.000 0.764 43 L CB -0.685 41.399 42.059 0.041 0.000 0.891 43 L HN 0.383 nan 8.230 nan 0.000 0.435 44 E N -0.216 120.004 120.200 0.034 0.000 2.320 44 E HA 0.063 4.413 4.350 -0.000 0.000 0.234 44 E C 0.543 177.148 176.600 0.007 0.000 1.290 44 E CA -0.168 56.248 56.400 0.026 0.000 1.545 44 E CB 0.424 30.129 29.700 0.009 0.000 1.379 44 E HN 0.244 nan 8.360 nan 0.000 0.437 45 K N -0.063 120.358 120.400 0.035 0.000 2.938 45 K HA 0.043 4.363 4.320 -0.000 0.000 0.266 45 K C 0.173 176.814 176.600 0.067 0.000 2.385 45 K CA 0.008 56.314 56.287 0.030 0.000 1.352 45 K CB 0.176 32.683 32.500 0.012 0.000 2.647 45 K HN -0.065 nan 8.250 nan 0.000 0.385 46 E N 2.041 122.270 120.200 0.047 0.000 2.506 46 E HA -0.005 4.345 4.350 -0.000 0.000 0.210 46 E C 0.391 177.020 176.600 0.050 0.000 1.325 46 E CA 0.467 56.893 56.400 0.044 0.000 1.273 46 E CB -0.051 29.665 29.700 0.027 0.000 1.276 46 E HN 0.108 nan 8.360 nan 0.000 0.442 47 L N -1.451 119.818 121.223 0.077 0.000 4.228 47 L HA 0.028 4.368 4.340 -0.000 0.000 0.415 47 L C 0.786 177.722 176.870 0.111 0.000 1.154 47 L CA -0.109 54.773 54.840 0.070 0.000 1.451 47 L CB -0.143 41.950 42.059 0.057 0.000 1.562 47 L HN 0.005 nan 8.230 nan 0.000 0.617 48 Y N 1.702 121.997 120.300 -0.009 0.000 2.030 48 Y HA -0.124 4.426 4.550 -0.000 0.000 0.274 48 Y C 1.665 177.553 175.900 -0.020 0.000 1.153 48 Y CA 1.572 59.661 58.100 -0.017 0.000 1.115 48 Y CB -0.689 37.757 38.460 -0.022 0.000 0.969 48 Y HN 0.326 nan 8.280 nan 0.000 0.488 49 S N 0.400 115.950 115.700 -0.250 0.000 3.355 49 S HA 0.496 4.966 4.470 -0.000 0.000 0.293 49 S C 0.452 174.950 174.600 -0.170 0.000 1.197 49 S CA 0.090 58.086 58.200 -0.339 0.000 1.117 49 S CB -0.295 62.778 63.200 -0.211 0.000 1.587 49 S HN 0.750 nan 8.310 nan 0.000 0.536 50 A N 1.768 124.492 122.820 -0.160 0.000 2.407 50 A HA 0.553 4.873 4.320 -0.000 0.000 0.191 50 A C 1.031 178.579 177.584 -0.061 0.000 2.583 50 A CA 0.036 52.025 52.037 -0.080 0.000 1.367 50 A CB -0.676 18.303 19.000 -0.036 0.000 0.898 50 A HN 2.189 nan 8.150 nan 0.000 0.446 51 G N 1.135 109.890 108.800 -0.075 0.000 2.356 51 G HA2 0.006 3.966 3.960 -0.000 0.000 0.233 51 G HA3 0.006 3.966 3.960 -0.000 0.000 0.233 51 G C 0.055 174.970 174.900 0.025 0.000 1.105 51 G CA -0.079 45.002 45.100 -0.031 0.000 0.861 51 G HN 1.894 nan 8.290 nan 0.000 0.493 52 L N -2.243 119.016 121.223 0.060 0.000 2.698 52 L HA 0.541 4.881 4.340 -0.000 0.000 0.272 52 L C 1.019 177.928 176.870 0.065 0.000 1.154 52 L CA 0.489 55.376 54.840 0.078 0.000 0.964 52 L CB 0.452 42.574 42.059 0.105 0.000 1.272 52 L HN 0.533 nan 8.230 nan 0.000 0.483 53 A N 4.754 127.610 122.820 0.059 0.000 2.508 53 A HA 0.393 4.713 4.320 -0.000 0.000 0.257 53 A C 0.580 178.162 177.584 -0.003 0.000 1.226 53 A CA -0.368 51.686 52.037 0.029 0.000 0.947 53 A CB 0.271 19.287 19.000 0.026 0.000 1.079 53 A HN 0.883 nan 8.150 nan 0.000 0.531 54 R N -0.985 119.519 120.500 0.007 0.000 6.002 54 R HA 0.144 4.484 4.340 -0.000 0.000 0.245 54 R C -2.444 173.862 176.300 0.010 0.000 0.923 54 R CA -0.204 55.863 56.100 -0.056 0.000 1.578 54 R CB 0.359 30.515 30.300 -0.241 0.000 1.179 54 R HN 0.024 nan 8.270 nan 0.000 0.755 55 V N 4.321 124.254 119.914 0.032 0.000 2.266 55 V HA 0.238 4.358 4.120 -0.000 0.000 0.271 55 V C -0.358 175.784 176.094 0.080 0.000 1.032 55 V CA -0.629 61.721 62.300 0.083 0.000 0.806 55 V CB 1.151 33.016 31.823 0.071 0.000 1.052 55 V HN 0.647 nan 8.190 nan 0.000 0.449 56 D N 3.769 124.234 120.400 0.109 0.000 2.360 56 D HA 0.593 5.233 4.640 -0.000 0.000 0.242 56 D C -0.221 176.151 176.300 0.120 0.000 1.184 56 D CA 0.300 54.366 54.000 0.110 0.000 0.930 56 D CB 1.158 42.047 40.800 0.148 0.000 1.161 56 D HN 0.358 nan 8.370 nan 0.000 0.447 57 I N 0.661 121.310 120.570 0.132 0.000 2.685 57 I HA 0.182 4.352 4.170 -0.000 0.000 0.289 57 I C -0.542 175.690 176.117 0.193 0.000 1.292 57 I CA -0.586 60.799 61.300 0.141 0.000 1.050 57 I CB 1.794 39.887 38.000 0.156 0.000 1.301 57 I HN 0.233 nan 8.210 nan 0.000 0.425 58 E N 5.420 125.698 120.200 0.130 0.000 2.339 58 E HA 0.767 5.117 4.350 -0.000 0.000 0.262 58 E C -1.033 175.577 176.600 0.016 0.000 0.934 58 E CA -1.076 55.405 56.400 0.135 0.000 0.802 58 E CB 3.082 32.835 29.700 0.089 0.000 1.275 58 E HN 0.439 nan 8.360 nan 0.000 0.427 59 R N -0.466 120.013 120.500 -0.035 0.000 2.752 59 R HA 0.756 5.096 4.340 -0.000 0.000 0.271 59 R C -1.735 174.487 176.300 -0.129 0.000 1.026 59 R CA -0.848 55.136 56.100 -0.193 0.000 0.901 59 R CB 2.187 32.175 30.300 -0.521 0.000 1.243 59 R HN 0.516 nan 8.270 nan 0.000 0.463 60 A N 1.049 123.818 122.820 -0.084 0.000 2.001 60 A HA 0.512 4.832 4.320 -0.000 0.000 0.259 60 A C -0.853 176.802 177.584 0.119 0.000 1.410 60 A CA 0.097 52.226 52.037 0.154 0.000 1.208 60 A CB 0.225 19.328 19.000 0.171 0.000 1.163 60 A HN 1.567 nan 8.150 nan 0.000 0.651 61 A N 2.091 124.988 122.820 0.128 0.000 1.726 61 A HA 0.154 4.474 4.320 -0.000 0.000 0.224 61 A C 0.539 178.120 177.584 -0.005 0.000 1.317 61 A CA 0.837 52.915 52.037 0.068 0.000 0.685 61 A CB -1.538 17.511 19.000 0.081 0.000 1.175 61 A HN 1.964 nan 8.150 nan 0.000 0.230 62 D N 0.155 120.525 120.400 -0.050 0.000 2.686 62 D HA -0.181 4.459 4.640 -0.000 0.000 0.235 62 D C -0.219 176.047 176.300 -0.056 0.000 1.160 62 D CA 1.860 55.823 54.000 -0.062 0.000 0.645 62 D CB -0.929 39.846 40.800 -0.042 0.000 1.039 62 D HN 0.766 nan 8.370 nan 0.000 0.423 63 N N 0.046 118.703 118.700 -0.071 0.000 2.599 63 N HA 0.211 4.951 4.740 -0.000 0.000 0.283 63 N C -0.503 174.958 175.510 -0.081 0.000 1.160 63 N CA -0.313 52.704 53.050 -0.055 0.000 0.869 63 N CB 1.979 40.452 38.487 -0.023 0.000 1.448 63 N HN -0.165 nan 8.380 nan 0.000 0.535 64 V N 0.684 120.551 119.914 -0.078 0.000 2.532 64 V HA 0.663 4.783 4.120 -0.000 0.000 0.295 64 V C 1.214 177.285 176.094 -0.038 0.000 1.041 64 V CA -0.552 61.698 62.300 -0.083 0.000 0.926 64 V CB 1.383 33.151 31.823 -0.091 0.000 0.992 64 V HN 0.666 nan 8.190 nan 0.000 0.457 65 A N 3.118 125.928 122.820 -0.018 0.000 1.878 65 A HA 0.490 4.810 4.320 -0.000 0.000 0.215 65 A C 0.769 178.363 177.584 0.016 0.000 1.310 65 A CA 0.762 52.803 52.037 0.007 0.000 0.612 65 A CB -0.223 18.794 19.000 0.028 0.000 0.989 65 A HN 1.484 nan 8.150 nan 0.000 0.472 66 V N 0.348 120.282 119.914 0.035 0.000 3.478 66 V HA -0.143 3.977 4.120 -0.000 0.000 0.490 66 V C -0.516 175.610 176.094 0.053 0.000 0.682 66 V CA 0.862 63.190 62.300 0.047 0.000 2.029 66 V CB -1.923 29.917 31.823 0.028 0.000 2.466 66 V HN 0.679 nan 8.190 nan 0.000 0.504 67 T N 5.573 120.182 114.554 0.091 0.000 3.064 67 T HA 0.421 4.771 4.350 -0.000 0.000 0.367 67 T C -0.097 174.704 174.700 0.169 0.000 1.202 67 T CA -0.456 61.697 62.100 0.088 0.000 1.133 67 T CB 1.288 70.224 68.868 0.114 0.000 1.074 67 T HN 0.565 nan 8.240 nan 0.000 0.519 68 V N 5.368 125.339 119.914 0.095 0.000 2.415 68 V HA 0.112 4.232 4.120 -0.000 0.000 0.267 68 V C 0.641 176.801 176.094 0.108 0.000 1.042 68 V CA -0.348 62.029 62.300 0.128 0.000 1.000 68 V CB -0.517 31.346 31.823 0.067 0.000 1.015 68 V HN 0.784 nan 8.190 nan 0.000 0.478 69 H N 4.018 123.100 119.070 0.019 0.000 2.580 69 H HA 0.589 5.145 4.556 -0.000 0.000 0.322 69 H C -0.204 175.130 175.328 0.010 0.000 1.082 69 H CA -0.474 55.583 56.048 0.014 0.000 1.383 69 H CB 1.788 31.560 29.762 0.016 0.000 1.450 69 H HN 0.577 nan 8.280 nan 0.000 0.505 70 V N -0.842 119.125 119.914 0.088 0.000 3.114 70 V HA 0.537 4.657 4.120 -0.000 0.000 0.308 70 V C 0.508 176.616 176.094 0.023 0.000 1.168 70 V CA -0.780 61.549 62.300 0.047 0.000 1.015 70 V CB 1.516 33.352 31.823 0.022 0.000 1.050 70 V HN 0.786 nan 8.190 nan 0.000 0.433 71 A N 0.743 123.567 122.820 0.006 0.000 2.081 71 A HA 0.301 4.621 4.320 -0.000 0.000 0.214 71 A C 1.056 178.630 177.584 -0.017 0.000 1.158 71 A CA 0.644 52.677 52.037 -0.006 0.000 0.724 71 A CB -0.100 18.890 19.000 -0.016 0.000 0.826 71 A HN 0.802 nan 8.150 nan 0.000 0.463 72 K N 0.158 120.544 120.400 -0.023 0.000 2.842 72 K HA 0.205 4.525 4.320 -0.000 0.000 0.176 72 K C -2.352 174.234 176.600 -0.024 0.000 1.080 72 K CA -1.588 54.682 56.287 -0.028 0.000 0.954 72 K CB 1.662 34.136 32.500 -0.042 0.000 1.203 72 K HN 0.141 nan 8.250 nan 0.000 0.611 73 P HA -0.216 nan 4.420 nan 0.000 0.218 73 P C 1.435 178.724 177.300 -0.018 0.000 1.148 73 P CA 1.374 64.463 63.100 -0.018 0.000 0.822 73 P CB 0.275 31.962 31.700 -0.022 0.000 0.784 74 G N 0.686 109.475 108.800 -0.019 0.000 2.505 74 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.220 74 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.220 74 G C 1.685 176.575 174.900 -0.017 0.000 1.145 74 G CA 1.318 46.408 45.100 -0.017 0.000 0.761 74 G HN 0.242 nan 8.290 nan 0.000 0.571 75 V N 0.326 120.228 119.914 -0.021 0.000 2.626 75 V HA -0.128 3.992 4.120 -0.000 0.000 0.252 75 V C 2.848 178.934 176.094 -0.014 0.000 1.067 75 V CA 1.327 63.614 62.300 -0.022 0.000 1.081 75 V CB -0.345 31.458 31.823 -0.033 0.000 0.686 75 V HN 0.263 nan 8.190 nan 0.000 0.468 76 V N -0.289 119.618 119.914 -0.012 0.000 2.273 76 V HA -0.131 3.989 4.120 -0.000 0.000 0.242 76 V C 2.358 178.448 176.094 -0.006 0.000 1.035 76 V CA 1.440 63.737 62.300 -0.005 0.000 1.013 76 V CB -0.437 31.384 31.823 -0.004 0.000 0.652 76 V HN 0.302 nan 8.190 nan 0.000 0.452 77 I N 0.375 120.940 120.570 -0.009 0.000 2.069 77 I HA -0.032 4.138 4.170 -0.000 0.000 0.237 77 I C 1.311 177.423 176.117 -0.008 0.000 1.053 77 I CA 2.220 63.514 61.300 -0.009 0.000 1.311 77 I CB -1.835 36.158 38.000 -0.011 0.000 1.030 77 I HN 0.574 nan 8.210 nan 0.000 0.398 78 G N 0.096 108.891 108.800 -0.009 0.000 2.541 78 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.686 78 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.686 78 G C -0.228 174.667 174.900 -0.008 0.000 1.286 78 G CA -0.789 44.306 45.100 -0.008 0.000 0.894 78 G HN 0.296 nan 8.290 nan 0.000 0.575 79 R N 0.704 121.200 120.500 -0.007 0.000 2.561 79 R HA 0.311 4.651 4.340 -0.000 0.000 0.347 79 R C 1.821 178.117 176.300 -0.006 0.000 0.916 79 R CA 1.787 57.883 56.100 -0.007 0.000 1.063 79 R CB -0.344 29.952 30.300 -0.006 0.000 0.916 79 R HN 2.293 nan 8.270 nan 0.000 0.410 80 G N 1.871 110.667 108.800 -0.007 0.000 2.412 80 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.252 80 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.252 80 G C 0.684 175.579 174.900 -0.007 0.000 1.038 80 G CA 0.428 45.524 45.100 -0.006 0.000 0.628 80 G HN 1.208 nan 8.290 nan 0.000 0.531 81 G N -0.768 108.028 108.800 -0.007 0.000 2.441 81 G HA2 0.347 4.307 3.960 -0.000 0.000 0.139 81 G HA3 0.347 4.307 3.960 -0.000 0.000 0.139 81 G C 0.225 175.121 174.900 -0.006 0.000 1.067 81 G CA 0.952 46.047 45.100 -0.007 0.000 0.766 81 G HN 1.650 nan 8.290 nan 0.000 0.484 82 E N -0.232 119.965 120.200 -0.005 0.000 2.372 82 E HA 0.189 4.539 4.350 -0.000 0.000 0.201 82 E C 1.960 178.558 176.600 -0.004 0.000 0.938 82 E CA 0.502 56.899 56.400 -0.004 0.000 0.944 82 E CB -0.050 29.648 29.700 -0.004 0.000 0.937 82 E HN 0.424 nan 8.360 nan 0.000 0.495 83 R N 0.902 121.400 120.500 -0.004 0.000 2.062 83 R HA 0.106 4.446 4.340 -0.000 0.000 0.229 83 R C 2.283 178.582 176.300 -0.002 0.000 1.128 83 R CA 1.299 57.398 56.100 -0.002 0.000 0.960 83 R CB -0.384 29.915 30.300 -0.002 0.000 0.855 83 R HN 0.366 nan 8.270 nan 0.000 0.432 84 I N 1.355 121.923 120.570 -0.003 0.000 2.657 84 I HA -0.273 3.897 4.170 -0.000 0.000 0.261 84 I C 2.061 178.176 176.117 -0.003 0.000 1.212 84 I CA 1.329 62.627 61.300 -0.003 0.000 1.453 84 I CB -0.052 37.944 38.000 -0.006 0.000 1.092 84 I HN 0.180 nan 8.210 nan 0.000 0.452 85 R N 0.447 120.945 120.500 -0.003 0.000 2.100 85 R HA -0.015 4.325 4.340 -0.000 0.000 0.220 85 R C 1.755 178.054 176.300 -0.003 0.000 1.091 85 R CA 1.853 57.951 56.100 -0.004 0.000 0.986 85 R CB -1.072 29.226 30.300 -0.004 0.000 0.888 85 R HN 0.237 nan 8.270 nan 0.000 0.444 86 V N 1.467 121.380 119.914 -0.002 0.000 2.358 86 V HA -0.167 3.953 4.120 -0.000 0.000 0.246 86 V C 2.383 178.477 176.094 -0.000 0.000 1.047 86 V CA 1.747 64.046 62.300 -0.001 0.000 1.035 86 V CB -0.567 31.256 31.823 0.000 0.000 0.658 86 V HN 0.233 nan 8.190 nan 0.000 0.452 87 L N -0.447 120.777 121.223 0.001 0.000 1.932 87 L HA -0.239 4.101 4.340 -0.000 0.000 0.217 87 L C 2.732 179.602 176.870 0.000 0.000 1.077 87 L CA 2.037 56.879 54.840 0.003 0.000 0.765 87 L CB -0.809 41.252 42.059 0.005 0.000 0.888 87 L HN 0.145 nan 8.230 nan 0.000 0.433 88 R N -0.269 120.230 120.500 -0.001 0.000 2.189 88 R HA -0.310 4.030 4.340 -0.000 0.000 0.252 88 R C 2.270 178.567 176.300 -0.006 0.000 1.134 88 R CA 2.487 58.584 56.100 -0.004 0.000 0.954 88 R CB -0.453 29.844 30.300 -0.005 0.000 0.890 88 R HN 0.486 nan 8.270 nan 0.000 0.443 89 E N 0.157 120.354 120.200 -0.005 0.000 2.006 89 E HA -0.219 4.131 4.350 -0.000 0.000 0.192 89 E C 1.961 178.558 176.600 -0.005 0.000 0.993 89 E CA 0.924 57.320 56.400 -0.006 0.000 0.808 89 E CB -0.103 29.594 29.700 -0.005 0.000 0.764 89 E HN 0.189 nan 8.360 nan 0.000 0.449 90 E N 1.025 121.223 120.200 -0.003 0.000 2.273 90 E HA -0.213 4.137 4.350 -0.000 0.000 0.198 90 E C 2.167 178.765 176.600 -0.003 0.000 1.002 90 E CA 0.772 57.171 56.400 -0.002 0.000 0.828 90 E CB -0.213 29.487 29.700 0.000 0.000 0.747 90 E HN 0.449 nan 8.360 nan 0.000 0.491 91 L N -0.077 121.144 121.223 -0.004 0.000 2.095 91 L HA 0.012 4.352 4.340 -0.000 0.000 0.204 91 L C 2.166 179.030 176.870 -0.010 0.000 1.080 91 L CA 1.461 56.298 54.840 -0.005 0.000 0.759 91 L CB -0.330 41.727 42.059 -0.004 0.000 0.914 91 L HN 0.064 nan 8.230 nan 0.000 0.439 92 A N -0.595 122.218 122.820 -0.012 0.000 2.255 92 A HA -0.041 4.279 4.320 -0.000 0.000 0.206 92 A C 1.743 179.317 177.584 -0.016 0.000 1.193 92 A CA 0.531 52.557 52.037 -0.017 0.000 0.794 92 A CB -0.371 18.619 19.000 -0.017 0.000 0.794 92 A HN 0.348 nan 8.150 nan 0.000 0.481 93 K N -0.519 119.874 120.400 -0.012 0.000 2.361 93 K HA 0.233 4.553 4.320 -0.000 0.000 0.196 93 K C 1.450 178.043 176.600 -0.011 0.000 1.039 93 K CA 0.325 56.606 56.287 -0.011 0.000 1.001 93 K CB -0.199 32.297 32.500 -0.007 0.000 0.795 93 K HN 0.528 nan 8.250 nan 0.000 0.495 94 L N 0.771 121.986 121.223 -0.012 0.000 2.102 94 L HA -0.026 4.314 4.340 -0.000 0.000 0.202 94 L C 0.959 177.817 176.870 -0.019 0.000 1.076 94 L CA 0.977 55.810 54.840 -0.012 0.000 0.761 94 L CB -0.020 42.033 42.059 -0.010 0.000 0.921 94 L HN 0.150 nan 8.230 nan 0.000 0.444 95 T N -4.316 110.223 114.554 -0.025 0.000 2.916 95 T HA 0.503 4.853 4.350 -0.000 0.000 0.298 95 T C 0.571 175.250 174.700 -0.036 0.000 1.031 95 T CA -0.276 61.803 62.100 -0.036 0.000 0.993 95 T CB 1.992 70.831 68.868 -0.048 0.000 1.045 95 T HN 0.140 nan 8.240 nan 0.000 0.454 96 G N 2.100 110.877 108.800 -0.038 0.000 2.813 96 G HA2 0.021 3.981 3.960 -0.000 0.000 0.208 96 G HA3 0.021 3.981 3.960 -0.000 0.000 0.208 96 G C 0.951 175.827 174.900 -0.039 0.000 1.395 96 G CA 1.041 46.120 45.100 -0.035 0.000 0.849 96 G HN 0.929 nan 8.290 nan 0.000 0.617 97 K N -0.503 119.869 120.400 -0.047 0.000 4.606 97 K HA -0.343 3.977 4.320 -0.000 0.000 0.363 97 K C 0.818 177.393 176.600 -0.043 0.000 0.635 97 K CA 1.610 57.865 56.287 -0.054 0.000 1.549 97 K CB -1.403 31.055 32.500 -0.071 0.000 1.342 97 K HN 0.803 nan 8.250 nan 0.000 0.548 98 N N 0.127 118.806 118.700 -0.035 0.000 2.573 98 N HA -0.168 4.572 4.740 -0.000 0.000 0.275 98 N C -0.903 174.590 175.510 -0.029 0.000 1.208 98 N CA 0.973 54.007 53.050 -0.027 0.000 0.688 98 N CB -0.930 37.543 38.487 -0.023 0.000 0.882 98 N HN 0.273 nan 8.380 nan 0.000 0.548 99 V N 2.001 121.898 119.914 -0.029 0.000 2.472 99 V HA 0.874 4.994 4.120 -0.000 0.000 0.290 99 V C 1.245 177.328 176.094 -0.019 0.000 1.037 99 V CA 0.339 62.622 62.300 -0.029 0.000 0.908 99 V CB 1.328 33.129 31.823 -0.036 0.000 0.985 99 V HN 0.654 nan 8.190 nan 0.000 0.454 100 A N 6.296 129.107 122.820 -0.015 0.000 2.404 100 A HA 0.748 5.068 4.320 -0.000 0.000 0.258 100 A C 0.007 177.588 177.584 -0.005 0.000 1.644 100 A CA 0.222 52.254 52.037 -0.009 0.000 0.847 100 A CB 0.035 19.032 19.000 -0.005 0.000 1.473 100 A HN 1.358 nan 8.150 nan 0.000 0.602 101 L N -2.641 118.580 121.223 -0.002 0.000 3.118 101 L HA 0.311 4.651 4.340 -0.000 0.000 0.269 101 L C -1.965 174.903 176.870 -0.004 0.000 0.984 101 L CA -0.749 54.091 54.840 0.000 0.000 1.013 101 L CB 1.643 43.701 42.059 -0.001 0.000 1.521 101 L HN 0.924 nan 8.230 nan 0.000 0.400 102 N N -0.107 118.588 118.700 -0.007 0.000 3.046 102 N HA 0.589 5.329 4.740 -0.000 0.000 0.243 102 N C -1.814 173.675 175.510 -0.035 0.000 1.452 102 N CA -0.330 52.706 53.050 -0.024 0.000 0.882 102 N CB 2.759 41.227 38.487 -0.032 0.000 1.425 102 N HN 0.230 nan 8.380 nan 0.000 0.517 103 V N 1.314 121.194 119.914 -0.057 0.000 2.763 103 V HA 0.183 4.303 4.120 -0.000 0.000 0.257 103 V C -0.399 175.636 176.094 -0.098 0.000 0.906 103 V CA -0.517 61.744 62.300 -0.064 0.000 0.894 103 V CB 1.354 33.156 31.823 -0.035 0.000 1.052 103 V HN 0.579 nan 8.190 nan 0.000 0.491 104 Q N 2.584 122.272 119.800 -0.185 0.000 2.261 104 Q HA 0.461 4.801 4.340 -0.000 0.000 0.252 104 Q C -0.119 175.792 176.000 -0.150 0.000 0.915 104 Q CA -0.231 55.444 55.803 -0.214 0.000 0.915 104 Q CB 1.776 30.266 28.738 -0.413 0.000 1.204 104 Q HN 0.783 nan 8.270 nan 0.000 0.421 105 E N 2.129 122.284 120.200 -0.075 0.000 2.318 105 E HA 0.253 4.603 4.350 -0.000 0.000 0.265 105 E C -1.168 175.435 176.600 0.006 0.000 1.069 105 E CA -0.677 55.706 56.400 -0.027 0.000 0.893 105 E CB 1.262 30.949 29.700 -0.020 0.000 1.076 105 E HN 0.456 nan 8.360 nan 0.000 0.414 106 V N 4.578 124.508 119.914 0.026 0.000 2.339 106 V HA 0.047 4.167 4.120 -0.000 0.000 0.261 106 V C -0.186 175.920 176.094 0.021 0.000 1.058 106 V CA -0.517 61.808 62.300 0.042 0.000 0.897 106 V CB 0.841 32.690 31.823 0.042 0.000 1.052 106 V HN 0.597 nan 8.190 nan 0.000 0.480 107 Q N 4.561 124.373 119.800 0.021 0.000 2.489 107 Q HA 0.115 4.455 4.340 -0.000 0.000 0.231 107 Q C 0.350 176.355 176.000 0.008 0.000 1.273 107 Q CA 0.231 56.041 55.803 0.010 0.000 0.898 107 Q CB -0.548 28.196 28.738 0.010 0.000 1.545 107 Q HN 0.866 nan 8.270 nan 0.000 0.538 108 N N 1.789 120.492 118.700 0.004 0.000 2.728 108 N HA -0.097 4.643 4.740 -0.000 0.000 0.271 108 N C -2.277 173.234 175.510 0.001 0.000 1.212 108 N CA 0.109 53.160 53.050 0.001 0.000 0.646 108 N CB -0.070 38.418 38.487 0.000 0.000 0.976 108 N HN 0.227 nan 8.380 nan 0.000 0.544 109 P HA -0.038 nan 4.420 nan 0.000 0.239 109 P C 0.403 177.697 177.300 -0.010 0.000 1.184 109 P CA 0.758 63.855 63.100 -0.007 0.000 0.760 109 P CB 0.162 31.854 31.700 -0.014 0.000 0.884 110 N N -0.262 118.434 118.700 -0.007 0.000 2.457 110 N HA 0.027 4.767 4.740 -0.000 0.000 0.180 110 N C 1.309 176.819 175.510 -0.000 0.000 1.050 110 N CA 0.673 53.719 53.050 -0.005 0.000 0.906 110 N CB -0.336 38.150 38.487 -0.003 0.000 0.968 110 N HN 0.220 nan 8.380 nan 0.000 0.445 111 L N -0.975 120.249 121.223 0.001 0.000 2.818 111 L HA 0.276 4.616 4.340 -0.000 0.000 0.243 111 L C 0.214 177.086 176.870 0.004 0.000 1.185 111 L CA -0.104 54.739 54.840 0.004 0.000 0.988 111 L CB 0.349 42.409 42.059 0.002 0.000 1.292 111 L HN -0.072 nan 8.230 nan 0.000 0.519 112 S N -0.036 115.661 115.700 -0.004 0.000 2.528 112 S HA 0.486 4.956 4.470 -0.000 0.000 0.303 112 S C 1.146 175.728 174.600 -0.029 0.000 1.123 112 S CA -0.067 58.127 58.200 -0.011 0.000 1.138 112 S CB 1.370 64.566 63.200 -0.007 0.000 0.984 112 S HN 0.327 nan 8.310 nan 0.000 0.474 113 A N 7.484 130.281 122.820 -0.038 0.000 1.884 113 A HA -0.020 4.300 4.320 -0.000 0.000 0.219 113 A C -0.617 176.898 177.584 -0.115 0.000 1.197 113 A CA 1.879 53.868 52.037 -0.080 0.000 0.637 113 A CB -1.879 17.055 19.000 -0.110 0.000 0.827 113 A HN 0.656 nan 8.150 nan 0.000 0.450 114 P HA -0.166 nan 4.420 nan 0.000 0.216 114 P C 1.467 178.724 177.300 -0.072 0.000 1.153 114 P CA 1.073 64.116 63.100 -0.096 0.000 0.858 114 P CB -0.132 31.536 31.700 -0.053 0.000 0.789 115 L N -1.417 119.777 121.223 -0.048 0.000 2.023 115 L HA -0.121 4.219 4.340 -0.000 0.000 0.205 115 L C 2.393 179.232 176.870 -0.051 0.000 1.073 115 L CA 1.195 56.013 54.840 -0.036 0.000 0.745 115 L CB -1.202 40.841 42.059 -0.025 0.000 0.900 115 L HN -0.166 nan 8.230 nan 0.000 0.435 116 V N 0.437 120.318 119.914 -0.054 0.000 2.380 116 V HA -0.361 3.759 4.120 -0.000 0.000 0.251 116 V C 2.781 178.831 176.094 -0.075 0.000 1.063 116 V CA 1.903 64.170 62.300 -0.055 0.000 1.055 116 V CB -1.097 30.701 31.823 -0.042 0.000 0.657 116 V HN 0.508 nan 8.190 nan 0.000 0.455 117 A N -0.742 122.017 122.820 -0.103 0.000 1.883 117 A HA -0.311 4.009 4.320 -0.000 0.000 0.217 117 A C 2.196 179.702 177.584 -0.130 0.000 1.186 117 A CA 2.099 54.053 52.037 -0.138 0.000 0.624 117 A CB -0.545 18.334 19.000 -0.200 0.000 0.822 117 A HN 0.619 nan 8.150 nan 0.000 0.444 118 Q N -1.256 118.485 119.800 -0.098 0.000 2.096 118 Q HA -0.247 4.093 4.340 -0.000 0.000 0.204 118 Q C 2.363 178.332 176.000 -0.051 0.000 0.982 118 Q CA 1.750 57.524 55.803 -0.048 0.000 0.850 118 Q CB -0.216 28.543 28.738 0.034 0.000 0.901 118 Q HN 0.563 nan 8.270 nan 0.000 0.422 119 R N 0.701 121.160 120.500 -0.069 0.000 2.070 119 R HA -0.124 4.216 4.340 -0.000 0.000 0.233 119 R C 1.953 178.182 176.300 -0.118 0.000 1.137 119 R CA 1.640 57.685 56.100 -0.093 0.000 0.945 119 R CB -0.877 29.372 30.300 -0.084 0.000 0.845 119 R HN 0.120 nan 8.270 nan 0.000 0.430 120 V N 1.032 120.886 119.914 -0.099 0.000 2.407 120 V HA -0.156 3.964 4.120 -0.000 0.000 0.248 120 V C 2.404 178.440 176.094 -0.097 0.000 1.055 120 V CA 1.871 64.115 62.300 -0.093 0.000 1.049 120 V CB -1.021 30.765 31.823 -0.061 0.000 0.662 120 V HN 0.540 nan 8.190 nan 0.000 0.455 121 A N -0.730 122.027 122.820 -0.105 0.000 1.930 121 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 121 A C 2.193 179.721 177.584 -0.093 0.000 1.175 121 A CA 1.748 53.720 52.037 -0.109 0.000 0.627 121 A CB -0.404 18.503 19.000 -0.156 0.000 0.815 121 A HN 0.602 nan 8.150 nan 0.000 0.443 122 E N -0.294 119.850 120.200 -0.093 0.000 2.012 122 E HA -0.254 4.096 4.350 -0.000 0.000 0.197 122 E C 2.352 178.852 176.600 -0.168 0.000 1.007 122 E CA 1.643 57.986 56.400 -0.095 0.000 0.816 122 E CB -0.226 29.411 29.700 -0.104 0.000 0.762 122 E HN 0.740 nan 8.360 nan 0.000 0.451 123 Q N 0.302 119.920 119.800 -0.303 0.000 2.045 123 Q HA -0.222 4.118 4.340 -0.000 0.000 0.206 123 Q C 2.381 178.290 176.000 -0.152 0.000 0.991 123 Q CA 1.586 57.053 55.803 -0.561 0.000 0.851 123 Q CB -0.363 27.936 28.738 -0.731 0.000 0.911 123 Q HN 0.379 nan 8.270 nan 0.000 0.418 124 I N 1.057 121.593 120.570 -0.056 0.000 2.145 124 I HA -0.327 3.843 4.170 -0.000 0.000 0.244 124 I C 2.174 178.314 176.117 0.040 0.000 1.075 124 I CA 1.539 62.864 61.300 0.042 0.000 1.332 124 I CB -0.459 37.554 38.000 0.021 0.000 1.033 124 I HN 0.284 nan 8.210 nan 0.000 0.410 125 E N 0.373 120.563 120.200 -0.017 0.000 2.118 125 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 125 E C 2.316 178.931 176.600 0.024 0.000 0.992 125 E CA 1.079 57.464 56.400 -0.026 0.000 0.804 125 E CB -0.072 29.605 29.700 -0.038 0.000 0.741 125 E HN 0.495 nan 8.360 nan 0.000 0.458 126 R N -0.031 120.512 120.500 0.072 0.000 2.070 126 R HA 0.066 4.406 4.340 -0.000 0.000 0.227 126 R C 1.221 177.649 176.300 0.213 0.000 1.147 126 R CA 1.033 57.235 56.100 0.170 0.000 0.924 126 R CB 0.060 30.547 30.300 0.312 0.000 0.827 126 R HN -0.069 nan 8.270 nan 0.000 0.431 127 R N -1.754 118.955 120.500 0.348 0.000 2.660 127 R HA 0.015 4.355 4.340 -0.000 0.000 0.035 127 R C -1.337 175.121 176.300 0.263 0.000 0.502 127 R CA -0.287 55.962 56.100 0.248 0.000 0.761 127 R CB -0.664 29.716 30.300 0.134 0.000 0.778 127 R HN -0.037 nan 8.270 nan 0.000 0.614 128 F N 1.084 121.055 119.950 0.035 0.000 2.399 128 F HA 0.480 5.007 4.527 -0.000 0.000 0.313 128 F C 1.462 177.285 175.800 0.038 0.000 1.202 128 F CA -0.349 57.669 58.000 0.031 0.000 1.192 128 F CB 0.405 39.419 39.000 0.023 0.000 1.256 128 F HN 0.084 nan 8.300 nan 0.000 0.558 129 A N 1.462 124.396 122.820 0.191 0.000 2.438 129 A HA 0.367 4.687 4.320 -0.000 0.000 0.280 129 A C 1.034 178.701 177.584 0.138 0.000 1.160 129 A CA -0.422 51.688 52.037 0.122 0.000 0.821 129 A CB -0.433 18.613 19.000 0.076 0.000 1.101 129 A HN 0.674 nan 8.150 nan 0.000 0.515 130 V N 4.188 124.174 119.914 0.120 0.000 2.220 130 V HA -0.347 3.773 4.120 -0.000 0.000 0.250 130 V C 2.697 178.844 176.094 0.089 0.000 1.056 130 V CA 2.663 65.025 62.300 0.103 0.000 1.016 130 V CB -0.969 30.911 31.823 0.094 0.000 0.639 130 V HN 1.072 nan 8.190 nan 0.000 0.446 131 R N -0.144 120.405 120.500 0.081 0.000 2.134 131 R HA -0.278 4.062 4.340 -0.000 0.000 0.248 131 R C 2.513 178.859 176.300 0.076 0.000 1.143 131 R CA 2.459 58.605 56.100 0.077 0.000 0.957 131 R CB -0.381 29.959 30.300 0.067 0.000 0.867 131 R HN 0.553 nan 8.270 nan 0.000 0.441 132 R N 0.005 120.554 120.500 0.081 0.000 2.096 132 R HA -0.161 4.179 4.340 -0.000 0.000 0.229 132 R C 2.177 178.528 176.300 0.084 0.000 1.134 132 R CA 1.855 58.005 56.100 0.083 0.000 0.917 132 R CB -0.650 29.709 30.300 0.098 0.000 0.832 132 R HN 0.297 nan 8.270 nan 0.000 0.430 133 A N 1.426 124.305 122.820 0.099 0.000 1.929 133 A HA -0.262 4.058 4.320 -0.000 0.000 0.221 133 A C 2.269 179.878 177.584 0.041 0.000 1.211 133 A CA 2.313 54.390 52.037 0.066 0.000 0.657 133 A CB -0.900 18.132 19.000 0.053 0.000 0.827 133 A HN 0.513 nan 8.150 nan 0.000 0.462 134 I N -0.970 119.630 120.570 0.049 0.000 2.113 134 I HA -0.295 3.875 4.170 -0.000 0.000 0.238 134 I C 2.519 178.665 176.117 0.048 0.000 1.070 134 I CA 1.975 63.301 61.300 0.043 0.000 1.332 134 I CB -0.521 37.512 38.000 0.056 0.000 1.044 134 I HN 0.299 nan 8.210 nan 0.000 0.402 135 K N 0.717 121.153 120.400 0.060 0.000 2.044 135 K HA -0.264 4.056 4.320 -0.000 0.000 0.210 135 K C 2.195 178.824 176.600 0.049 0.000 1.049 135 K CA 1.793 58.116 56.287 0.060 0.000 0.927 135 K CB -0.293 32.243 32.500 0.060 0.000 0.713 135 K HN 0.421 nan 8.250 nan 0.000 0.443 136 Q N 0.177 120.004 119.800 0.046 0.000 2.002 136 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 136 Q C 2.349 178.366 176.000 0.027 0.000 0.988 136 Q CA 1.588 57.414 55.803 0.038 0.000 0.843 136 Q CB -0.347 28.416 28.738 0.042 0.000 0.908 136 Q HN 0.385 nan 8.270 nan 0.000 0.420 137 A N 0.786 123.617 122.820 0.019 0.000 1.892 137 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 137 A C 2.433 180.028 177.584 0.019 0.000 1.188 137 A CA 1.834 53.877 52.037 0.009 0.000 0.631 137 A CB -1.036 17.962 19.000 -0.003 0.000 0.822 137 A HN 0.230 nan 8.150 nan 0.000 0.447 138 V N -0.083 119.848 119.914 0.028 0.000 2.324 138 V HA -0.318 3.802 4.120 -0.000 0.000 0.250 138 V C 2.770 178.886 176.094 0.038 0.000 1.060 138 V CA 2.229 64.550 62.300 0.036 0.000 1.042 138 V CB -0.843 31.008 31.823 0.047 0.000 0.650 138 V HN 0.558 nan 8.190 nan 0.000 0.450 139 Q N 0.177 119.998 119.800 0.036 0.000 1.948 139 Q HA -0.204 4.136 4.340 -0.000 0.000 0.205 139 Q C 2.468 178.483 176.000 0.026 0.000 0.992 139 Q CA 2.001 57.824 55.803 0.033 0.000 0.849 139 Q CB -0.406 28.351 28.738 0.032 0.000 0.918 139 Q HN 0.625 nan 8.270 nan 0.000 0.421 140 R N -0.372 120.141 120.500 0.020 0.000 2.168 140 R HA -0.209 4.131 4.340 -0.000 0.000 0.242 140 R C 2.396 178.705 176.300 0.014 0.000 1.123 140 R CA 2.158 58.266 56.100 0.014 0.000 0.928 140 R CB -1.236 29.067 30.300 0.006 0.000 0.873 140 R HN 0.123 nan 8.270 nan 0.000 0.434 141 V N 0.807 120.731 119.914 0.017 0.000 2.317 141 V HA -0.312 3.808 4.120 -0.000 0.000 0.251 141 V C 2.280 178.390 176.094 0.026 0.000 1.065 141 V CA 2.155 64.468 62.300 0.021 0.000 1.049 141 V CB -0.438 31.403 31.823 0.029 0.000 0.651 141 V HN 0.311 nan 8.190 nan 0.000 0.450 142 M N -0.374 119.245 119.600 0.032 0.000 2.193 142 M HA -0.051 4.429 4.480 -0.000 0.000 0.265 142 M C 2.066 178.380 176.300 0.024 0.000 1.071 142 M CA 1.663 56.984 55.300 0.035 0.000 1.140 142 M CB -0.577 32.048 32.600 0.043 0.000 1.369 142 M HN 0.383 nan 8.290 nan 0.000 0.423 143 E N -0.475 119.738 120.200 0.021 0.000 2.097 143 E HA -0.155 4.195 4.350 -0.000 0.000 0.196 143 E C 0.301 176.907 176.600 0.010 0.000 1.000 143 E CA 1.411 57.820 56.400 0.016 0.000 0.804 143 E CB -0.050 29.659 29.700 0.015 0.000 0.740 143 E HN 0.529 nan 8.360 nan 0.000 0.454 144 S N -0.414 115.291 115.700 0.008 0.000 3.266 144 S HA 0.524 4.994 4.470 -0.000 0.000 0.209 144 S C 0.509 175.109 174.600 -0.001 0.000 1.409 144 S CA -0.208 57.994 58.200 0.003 0.000 1.179 144 S CB 0.416 63.617 63.200 0.002 0.000 1.218 144 S HN 0.545 nan 8.310 nan 0.000 0.514 145 G N 1.268 110.067 108.800 -0.002 0.000 2.545 145 G HA2 0.288 4.248 3.960 -0.000 0.000 0.240 145 G HA3 0.288 4.248 3.960 -0.000 0.000 0.240 145 G C 0.099 174.992 174.900 -0.012 0.000 1.172 145 G CA -0.116 44.977 45.100 -0.011 0.000 0.949 145 G HN 2.167 nan 8.290 nan 0.000 0.574 146 A N -1.419 121.383 122.820 -0.030 0.000 2.439 146 A HA 0.106 4.426 4.320 -0.000 0.000 0.686 146 A C 0.786 178.345 177.584 -0.041 0.000 0.142 146 A CA 1.971 53.987 52.037 -0.034 0.000 0.040 146 A CB -0.896 18.113 19.000 0.016 0.000 3.973 146 A HN 1.624 nan 8.150 nan 0.000 0.548 147 K N 0.585 120.930 120.400 -0.092 0.000 2.353 147 K HA 0.380 4.700 4.320 -0.000 0.000 0.195 147 K C 0.819 177.538 176.600 0.199 0.000 1.031 147 K CA 0.826 57.087 56.287 -0.043 0.000 1.079 147 K CB 0.844 33.150 32.500 -0.324 0.000 0.857 147 K HN 1.700 nan 8.250 nan 0.000 0.535 148 G N 0.286 109.227 108.800 0.235 0.000 2.519 148 G HA2 0.574 4.534 3.960 -0.000 0.000 0.292 148 G HA3 0.574 4.534 3.960 -0.000 0.000 0.292 148 G C -1.986 173.038 174.900 0.207 0.000 1.507 148 G CA -0.412 44.845 45.100 0.262 0.000 0.806 148 G HN 0.083 nan 8.290 nan 0.000 0.523 149 A N 0.351 123.254 122.820 0.137 0.000 2.612 149 A HA 0.950 5.270 4.320 -0.000 0.000 0.293 149 A C -1.010 176.603 177.584 0.049 0.000 1.075 149 A CA -0.567 51.536 52.037 0.109 0.000 0.680 149 A CB 2.306 21.356 19.000 0.084 0.000 1.279 149 A HN 1.222 nan 8.150 nan 0.000 0.411 150 K N 0.959 121.380 120.400 0.035 0.000 2.561 150 K HA 0.621 4.941 4.320 -0.000 0.000 0.254 150 K C -2.142 174.435 176.600 -0.039 0.000 0.942 150 K CA -0.428 55.798 56.287 -0.103 0.000 0.818 150 K CB 2.176 34.479 32.500 -0.328 0.000 1.306 150 K HN 0.637 nan 8.250 nan 0.000 0.435 151 V N 5.062 124.915 119.914 -0.100 0.000 2.735 151 V HA 0.596 4.716 4.120 -0.000 0.000 0.310 151 V C -0.669 175.365 176.094 -0.100 0.000 1.061 151 V CA -0.780 61.498 62.300 -0.037 0.000 0.913 151 V CB 1.879 33.697 31.823 -0.009 0.000 1.005 151 V HN 0.681 nan 8.190 nan 0.000 0.428 152 I N 3.963 124.514 120.570 -0.032 0.000 2.497 152 I HA 0.439 4.609 4.170 -0.000 0.000 0.284 152 I C -0.814 175.327 176.117 0.040 0.000 1.060 152 I CA -0.581 60.696 61.300 -0.038 0.000 1.071 152 I CB 2.044 40.012 38.000 -0.054 0.000 1.216 152 I HN 0.260 nan 8.210 nan 0.000 0.442 153 V N 5.251 125.194 119.914 0.048 0.000 2.472 153 V HA 0.415 4.535 4.120 -0.000 0.000 0.290 153 V C 0.635 176.780 176.094 0.085 0.000 1.037 153 V CA -0.076 62.264 62.300 0.067 0.000 0.908 153 V CB 1.755 33.614 31.823 0.061 0.000 0.985 153 V HN 0.940 nan 8.190 nan 0.000 0.454 154 S N 3.991 119.751 115.700 0.100 0.000 2.965 154 S HA 0.482 4.952 4.470 -0.000 0.000 0.165 154 S C 1.344 176.004 174.600 0.100 0.000 0.735 154 S CA 0.377 58.639 58.200 0.102 0.000 0.985 154 S CB -0.781 62.488 63.200 0.114 0.000 0.675 154 S HN 1.487 nan 8.310 nan 0.000 0.592 155 G N 2.096 110.960 108.800 0.107 0.000 2.401 155 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.999 155 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.999 155 G C -0.243 174.721 174.900 0.106 0.000 1.418 155 G CA 0.404 45.573 45.100 0.115 0.000 0.862 155 G HN 0.797 nan 8.290 nan 0.000 0.496 156 R N -0.258 120.321 120.500 0.132 0.000 4.576 156 R HA 0.204 4.544 4.340 -0.000 0.000 0.185 156 R C 0.537 176.856 176.300 0.032 0.000 1.837 156 R CA -0.253 55.880 56.100 0.056 0.000 1.520 156 R CB -0.497 29.811 30.300 0.013 0.000 1.403 156 R HN 0.361 nan 8.270 nan 0.000 0.831 157 I N 1.585 122.190 120.570 0.058 0.000 3.015 157 I HA -0.218 3.952 4.170 -0.000 0.000 0.309 157 I C 1.391 177.510 176.117 0.003 0.000 1.229 157 I CA 1.246 62.584 61.300 0.063 0.000 1.430 157 I CB 0.048 38.085 38.000 0.061 0.000 1.347 157 I HN 0.824 nan 8.210 nan 0.000 0.544 158 G N 4.548 113.372 108.800 0.040 0.000 2.147 158 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.244 158 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.244 158 G C 0.958 175.732 174.900 -0.209 0.000 1.005 158 G CA 0.217 45.311 45.100 -0.011 0.000 0.713 158 G HN 1.657 nan 8.290 nan 0.000 0.515 159 G N -1.433 106.989 108.800 -0.631 0.000 2.184 159 G HA2 0.140 4.100 3.960 -0.000 0.000 0.264 159 G HA3 0.140 4.100 3.960 -0.000 0.000 0.264 159 G C 1.081 175.600 174.900 -0.635 0.000 0.975 159 G CA 1.196 45.471 45.100 -1.375 0.000 0.642 159 G HN 2.362 nan 8.290 nan 0.000 0.536 160 A N -0.161 122.454 122.820 -0.342 0.000 2.492 160 A HA 0.525 4.845 4.320 -0.000 0.000 0.236 160 A C 1.228 178.719 177.584 -0.155 0.000 1.078 160 A CA 1.393 53.323 52.037 -0.180 0.000 0.773 160 A CB 0.218 19.159 19.000 -0.098 0.000 1.023 160 A HN 0.670 nan 8.150 nan 0.000 0.504 161 E N -0.554 119.592 120.200 -0.090 0.000 2.230 161 E HA -0.064 4.286 4.350 -0.000 0.000 0.192 161 E C 0.434 177.017 176.600 -0.027 0.000 0.987 161 E CA 0.489 56.857 56.400 -0.054 0.000 0.841 161 E CB 0.129 29.808 29.700 -0.036 0.000 0.783 161 E HN 0.643 nan 8.360 nan 0.000 0.481 162 Q N 0.954 120.740 119.800 -0.024 0.000 2.390 162 Q HA 0.367 4.707 4.340 -0.000 0.000 0.249 162 Q C -1.166 174.835 176.000 0.001 0.000 0.996 162 Q CA -0.254 55.545 55.803 -0.007 0.000 0.899 162 Q CB 1.203 29.938 28.738 -0.005 0.000 1.216 162 Q HN 0.270 nan 8.270 nan 0.000 0.465 163 A N 4.675 127.504 122.820 0.015 0.000 2.561 163 A HA 0.302 4.622 4.320 -0.000 0.000 0.234 163 A C -0.118 177.486 177.584 0.034 0.000 1.055 163 A CA 0.398 52.454 52.037 0.031 0.000 0.756 163 A CB 0.275 19.301 19.000 0.044 0.000 0.986 163 A HN 0.899 nan 8.150 nan 0.000 0.505 164 R N 0.021 120.548 120.500 0.045 0.000 3.288 164 R HA 0.806 5.146 4.340 -0.000 0.000 0.245 164 R C -1.357 174.985 176.300 0.070 0.000 1.436 164 R CA -0.823 55.307 56.100 0.051 0.000 1.036 164 R CB 1.299 31.625 30.300 0.044 0.000 1.500 164 R HN 0.560 nan 8.270 nan 0.000 0.493 165 T N 1.532 116.137 114.554 0.084 0.000 3.798 165 T HA 0.147 4.497 4.350 -0.000 0.000 0.339 165 T C -1.440 173.343 174.700 0.138 0.000 0.967 165 T CA -0.732 61.432 62.100 0.106 0.000 1.046 165 T CB 1.561 70.497 68.868 0.113 0.000 1.092 165 T HN 0.262 nan 8.240 nan 0.000 0.465 166 E N 1.733 122.009 120.200 0.127 0.000 2.283 166 E HA 0.268 4.618 4.350 -0.000 0.000 0.278 166 E C -0.189 176.527 176.600 0.193 0.000 1.027 166 E CA -0.340 56.153 56.400 0.155 0.000 0.843 166 E CB 1.590 31.358 29.700 0.115 0.000 1.062 166 E HN 0.592 nan 8.360 nan 0.000 0.401 167 W N 1.806 123.116 121.300 0.017 0.000 1.979 167 W HA 0.405 5.065 4.660 -0.000 0.000 0.635 167 W C -0.146 176.379 176.519 0.010 0.000 1.501 167 W CA 1.329 58.678 57.345 0.007 0.000 0.971 167 W CB -0.009 29.448 29.460 -0.005 0.000 3.377 167 W HN 0.573 nan 8.180 nan 0.000 0.736 168 A N 0.082 123.204 122.820 0.504 0.000 2.435 168 A HA 0.404 4.724 4.320 -0.000 0.000 0.686 168 A C -0.692 176.960 177.584 0.114 0.000 0.138 168 A CA -0.281 51.927 52.037 0.285 0.000 0.026 168 A CB -1.770 17.314 19.000 0.141 0.000 3.973 168 A HN 1.766 nan 8.150 nan 0.000 0.548 169 A N 2.776 125.720 122.820 0.206 0.000 2.599 169 A HA 0.841 5.161 4.320 -0.000 0.000 0.294 169 A C -0.741 176.926 177.584 0.140 0.000 1.055 169 A CA 0.036 52.130 52.037 0.094 0.000 0.683 169 A CB 1.137 20.126 19.000 -0.018 0.000 1.278 169 A HN 1.450 nan 8.150 nan 0.000 0.412 170 Q N -0.063 119.795 119.800 0.096 0.000 2.495 170 Q HA 0.633 4.973 4.340 -0.000 0.000 0.287 170 Q C 0.574 176.634 176.000 0.100 0.000 1.078 170 Q CA -0.269 55.592 55.803 0.096 0.000 0.793 170 Q CB 2.283 31.069 28.738 0.079 0.000 1.459 170 Q HN 2.400 nan 8.270 nan 0.000 0.422 171 G N 1.253 110.112 108.800 0.098 0.000 2.574 171 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.282 171 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.282 171 G C -0.692 174.283 174.900 0.125 0.000 1.257 171 G CA -0.136 45.035 45.100 0.118 0.000 0.956 171 G HN 0.552 nan 8.290 nan 0.000 0.560 172 R N -1.025 119.586 120.500 0.185 0.000 2.532 172 R HA 0.598 4.938 4.340 -0.000 0.000 0.295 172 R C -0.852 175.443 176.300 -0.007 0.000 0.968 172 R CA -0.644 55.512 56.100 0.093 0.000 0.916 172 R CB 2.271 32.633 30.300 0.104 0.000 1.124 172 R HN 0.471 nan 8.270 nan 0.000 0.463 173 V N 3.062 122.888 119.914 -0.147 0.000 2.546 173 V HA 0.149 4.269 4.120 -0.000 0.000 0.260 173 V C -2.113 173.846 176.094 -0.225 0.000 0.933 173 V CA -1.068 61.115 62.300 -0.195 0.000 0.994 173 V CB 1.158 32.926 31.823 -0.092 0.000 1.160 173 V HN 0.768 nan 8.190 nan 0.000 0.523 174 P HA 0.189 nan 4.420 nan 0.000 0.241 174 P C 1.144 178.398 177.300 -0.077 0.000 1.760 174 P CA -0.013 62.962 63.100 -0.208 0.000 1.081 174 P CB 0.567 32.106 31.700 -0.268 0.000 1.975 175 L N 0.402 121.629 121.223 0.005 0.000 2.263 175 L HA -0.222 4.118 4.340 -0.000 0.000 0.216 175 L C 2.051 178.992 176.870 0.118 0.000 1.111 175 L CA 1.504 56.389 54.840 0.075 0.000 0.773 175 L CB -0.988 41.107 42.059 0.061 0.000 0.906 175 L HN 0.338 nan 8.230 nan 0.000 0.439 176 H N -1.301 117.765 119.070 -0.006 0.000 2.384 176 H HA -0.027 4.529 4.556 -0.000 0.000 0.300 176 H C 1.179 176.586 175.328 0.131 0.000 1.057 176 H CA 0.657 56.728 56.048 0.038 0.000 1.370 176 H CB -0.064 29.695 29.762 -0.005 0.000 1.417 176 H HN 0.013 nan 8.280 nan 0.000 0.527 177 T N 1.981 116.645 114.554 0.184 0.000 2.800 177 T HA -0.024 4.326 4.350 -0.000 0.000 0.266 177 T C 0.264 175.035 174.700 0.120 0.000 0.939 177 T CA -0.395 61.777 62.100 0.119 0.000 1.199 177 T CB -0.818 68.078 68.868 0.048 0.000 0.899 177 T HN 0.144 nan 8.240 nan 0.000 0.555 178 L N 7.171 128.466 121.223 0.121 0.000 2.436 178 L HA 0.333 4.673 4.340 -0.000 0.000 0.244 178 L C 1.310 178.147 176.870 -0.056 0.000 1.396 178 L CA 0.633 55.457 54.840 -0.026 0.000 1.217 178 L CB -0.779 41.193 42.059 -0.145 0.000 1.420 178 L HN 0.780 nan 8.230 nan 0.000 0.434 179 R N 1.249 121.750 120.500 0.002 0.000 2.159 179 R HA 0.035 4.375 4.340 -0.000 0.000 0.060 179 R C 1.076 177.433 176.300 0.095 0.000 0.598 179 R CA 0.766 56.879 56.100 0.022 0.000 1.567 179 R CB -1.212 29.103 30.300 0.024 0.000 0.980 179 R HN 0.321 nan 8.270 nan 0.000 0.524 180 A N 2.146 125.046 122.820 0.134 0.000 1.948 180 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 180 A C 0.829 178.652 177.584 0.399 0.000 1.177 180 A CA 1.911 54.132 52.037 0.307 0.000 0.636 180 A CB -0.617 18.427 19.000 0.074 0.000 0.815 180 A HN 0.747 nan 8.150 nan 0.000 0.449 181 N N -1.739 117.096 118.700 0.224 0.000 2.606 181 N HA -0.126 4.614 4.740 -0.000 0.000 0.274 181 N C -0.988 174.677 175.510 0.258 0.000 1.242 181 N CA 0.720 53.875 53.050 0.175 0.000 0.648 181 N CB -1.845 36.715 38.487 0.122 0.000 0.904 181 N HN 0.448 nan 8.380 nan 0.000 0.550 182 I N 1.132 121.826 120.570 0.207 0.000 2.382 182 I HA 0.233 4.403 4.170 -0.000 0.000 0.286 182 I C 0.275 176.473 176.117 0.135 0.000 1.002 182 I CA -0.937 60.499 61.300 0.227 0.000 1.135 182 I CB 1.340 39.460 38.000 0.199 0.000 1.288 182 I HN 0.326 nan 8.210 nan 0.000 0.448 183 D N 5.665 126.134 120.400 0.115 0.000 2.351 183 D HA 0.093 4.733 4.640 -0.000 0.000 0.251 183 D C -1.131 175.185 176.300 0.027 0.000 1.137 183 D CA 0.369 54.406 54.000 0.061 0.000 0.879 183 D CB 0.726 41.546 40.800 0.033 0.000 1.181 183 D HN 0.297 nan 8.370 nan 0.000 0.448 184 Y N 2.078 122.287 120.300 -0.151 0.000 2.446 184 Y HA 0.630 5.180 4.550 -0.000 0.000 0.338 184 Y C -0.113 175.681 175.900 -0.177 0.000 1.055 184 Y CA -0.494 57.422 58.100 -0.307 0.000 1.101 184 Y CB 1.924 40.121 38.460 -0.438 0.000 1.221 184 Y HN 0.389 nan 8.280 nan 0.000 0.460 185 G N 4.319 112.447 108.800 -1.120 0.000 2.759 185 G HA2 0.467 4.427 3.960 -0.000 0.000 0.297 185 G HA3 0.467 4.427 3.960 -0.000 0.000 0.297 185 G C -2.617 171.833 174.900 -0.750 0.000 1.434 185 G CA -0.665 44.013 45.100 -0.703 0.000 0.980 185 G HN 0.588 nan 8.290 nan 0.000 0.531 186 F N 1.662 121.296 119.950 -0.527 0.000 2.563 186 F HA 0.865 5.392 4.527 -0.000 0.000 0.316 186 F C -0.443 175.265 175.800 -0.153 0.000 1.076 186 F CA -0.986 56.832 58.000 -0.303 0.000 0.921 186 F CB 2.396 41.313 39.000 -0.139 0.000 1.209 186 F HN 0.861 nan 8.300 nan 0.000 0.462 187 A N 6.292 128.412 122.820 -1.166 0.000 2.427 187 A HA 0.596 4.916 4.320 -0.000 0.000 0.298 187 A C -1.542 175.357 177.584 -1.141 0.000 1.036 187 A CA -0.684 50.798 52.037 -0.926 0.000 0.701 187 A CB 1.210 19.954 19.000 -0.428 0.000 1.250 187 A HN 0.876 nan 8.150 nan 0.000 0.412 188 L N 0.886 121.639 121.223 -0.782 0.000 2.603 188 L HA 0.707 5.047 4.340 -0.000 0.000 0.173 188 L C 0.703 177.419 176.870 -0.255 0.000 1.087 188 L CA 0.894 55.486 54.840 -0.414 0.000 1.011 188 L CB 1.135 43.076 42.059 -0.197 0.000 1.695 188 L HN 1.395 nan 8.230 nan 0.000 0.494 189 A N 0.831 123.565 122.820 -0.144 0.000 1.712 189 A HA 0.261 4.581 4.320 -0.000 0.000 0.257 189 A C -0.537 176.988 177.584 -0.098 0.000 1.384 189 A CA -0.612 51.356 52.037 -0.114 0.000 1.166 189 A CB -0.054 18.891 19.000 -0.092 0.000 1.052 189 A HN 0.631 nan 8.150 nan 0.000 0.575 190 R N 0.708 121.148 120.500 -0.101 0.000 2.543 190 R HA 0.595 4.935 4.340 -0.000 0.000 0.277 190 R C -0.101 176.108 176.300 -0.151 0.000 1.074 190 R CA 0.481 56.519 56.100 -0.102 0.000 1.076 190 R CB 0.876 31.128 30.300 -0.081 0.000 0.993 190 R HN 0.513 nan 8.270 nan 0.000 0.459 191 T N 0.236 114.659 114.554 -0.218 0.000 2.864 191 T HA 0.121 4.471 4.350 -0.000 0.000 0.299 191 T C 0.968 175.457 174.700 -0.351 0.000 1.166 191 T CA -0.696 61.175 62.100 -0.382 0.000 1.007 191 T CB 1.923 70.335 68.868 -0.759 0.000 1.219 191 T HN 0.566 nan 8.240 nan 0.000 0.506 192 T N 1.155 115.510 114.554 -0.332 0.000 2.897 192 T HA -0.125 4.225 4.350 -0.000 0.000 0.271 192 T C 1.021 175.686 174.700 -0.058 0.000 1.084 192 T CA 1.546 63.566 62.100 -0.133 0.000 1.123 192 T CB -0.420 68.436 68.868 -0.020 0.000 0.865 192 T HN 0.755 nan 8.240 nan 0.000 0.496 193 Y N -0.305 120.006 120.300 0.018 0.000 2.682 193 Y HA 0.633 5.183 4.550 -0.000 0.000 0.251 193 Y C 0.557 176.469 175.900 0.020 0.000 1.172 193 Y CA -1.164 56.947 58.100 0.018 0.000 1.186 193 Y CB -0.128 38.344 38.460 0.019 0.000 1.216 193 Y HN 0.189 nan 8.280 nan 0.000 0.540 194 G N -0.268 108.517 108.800 -0.024 0.000 2.392 194 G HA2 0.121 4.081 3.960 -0.000 0.000 0.677 194 G HA3 0.121 4.081 3.960 -0.000 0.000 0.677 194 G C -1.336 173.555 174.900 -0.016 0.000 1.334 194 G CA -0.686 44.440 45.100 0.044 0.000 0.961 194 G HN 0.283 nan 8.290 nan 0.000 0.616 195 V N 0.806 120.737 119.914 0.029 0.000 3.133 195 V HA 0.692 4.812 4.120 -0.000 0.000 0.305 195 V C 0.540 176.676 176.094 0.069 0.000 1.084 195 V CA -0.532 61.783 62.300 0.025 0.000 1.089 195 V CB 1.401 33.252 31.823 0.046 0.000 1.073 195 V HN 0.728 nan 8.190 nan 0.000 0.477 196 L N 2.173 123.428 121.223 0.054 0.000 2.476 196 L HA 0.505 4.845 4.340 -0.000 0.000 0.269 196 L C 0.289 177.203 176.870 0.072 0.000 0.965 196 L CA 0.089 54.977 54.840 0.079 0.000 0.845 196 L CB 1.401 43.502 42.059 0.070 0.000 1.259 196 L HN 0.847 nan 8.230 nan 0.000 0.403 197 G N 2.389 111.283 108.800 0.157 0.000 2.444 197 G HA2 0.529 4.489 3.960 -0.000 0.000 0.268 197 G HA3 0.529 4.489 3.960 -0.000 0.000 0.268 197 G C -0.663 174.330 174.900 0.155 0.000 1.203 197 G CA -0.219 45.059 45.100 0.297 0.000 0.835 197 G HN 0.289 nan 8.290 nan 0.000 0.543 198 V N 1.928 121.856 119.914 0.024 0.000 2.524 198 V HA 0.380 4.500 4.120 -0.000 0.000 0.297 198 V C -0.274 175.849 176.094 0.047 0.000 1.035 198 V CA -0.945 61.347 62.300 -0.013 0.000 0.867 198 V CB 1.459 33.200 31.823 -0.136 0.000 1.004 198 V HN 0.738 nan 8.190 nan 0.000 0.426 199 K N 3.089 123.562 120.400 0.122 0.000 2.221 199 K HA 0.893 5.213 4.320 -0.000 0.000 0.258 199 K C -0.438 176.197 176.600 0.058 0.000 0.944 199 K CA -0.488 55.865 56.287 0.110 0.000 0.823 199 K CB 2.561 35.251 32.500 0.316 0.000 1.113 199 K HN 0.804 nan 8.250 nan 0.000 0.431 200 A N 2.861 125.609 122.820 -0.120 0.000 2.356 200 A HA 0.606 4.926 4.320 -0.000 0.000 0.310 200 A C -1.724 175.823 177.584 -0.061 0.000 1.075 200 A CA -0.631 51.389 52.037 -0.029 0.000 0.746 200 A CB 0.547 19.485 19.000 -0.103 0.000 1.221 200 A HN 0.609 nan 8.150 nan 0.000 0.443 201 Y N 1.477 121.758 120.300 -0.032 0.000 2.350 201 Y HA 0.625 5.175 4.550 -0.000 0.000 0.338 201 Y C -0.134 175.792 175.900 0.043 0.000 0.961 201 Y CA -0.887 57.233 58.100 0.034 0.000 1.100 201 Y CB 1.830 40.305 38.460 0.026 0.000 1.179 201 Y HN 0.517 nan 8.280 nan 0.000 0.454 202 I N 4.590 125.273 120.570 0.188 0.000 2.439 202 I HA 0.209 4.379 4.170 -0.000 0.000 0.285 202 I C -1.196 175.072 176.117 0.252 0.000 1.021 202 I CA -0.807 60.596 61.300 0.172 0.000 1.091 202 I CB 1.428 39.482 38.000 0.089 0.000 1.242 202 I HN 0.389 nan 8.210 nan 0.000 0.439 203 F N 8.303 128.296 119.950 0.071 0.000 2.411 203 F HA 0.613 5.140 4.527 -0.000 0.000 0.355 203 F C -0.971 174.855 175.800 0.044 0.000 1.117 203 F CA -1.010 57.028 58.000 0.063 0.000 1.139 203 F CB 0.613 39.651 39.000 0.064 0.000 1.120 203 F HN 0.178 nan 8.300 nan 0.000 0.493 204 L N 6.256 127.374 121.223 -0.175 0.000 2.365 204 L HA 0.686 5.026 4.340 -0.000 0.000 0.273 204 L C 0.899 177.486 176.870 -0.471 0.000 1.000 204 L CA -0.768 53.893 54.840 -0.297 0.000 0.819 204 L CB 1.192 43.200 42.059 -0.087 0.000 1.284 204 L HN 0.883 nan 8.230 nan 0.000 0.418 205 G N 1.733 110.259 108.800 -0.457 0.000 2.551 205 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.383 205 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.383 205 G C 0.274 174.992 174.900 -0.303 0.000 1.370 205 G CA 1.267 46.170 45.100 -0.329 0.000 0.940 205 G HN 0.926 nan 8.290 nan 0.000 0.524 206 E N -3.630 116.544 120.200 -0.044 0.000 3.541 206 E HA 0.183 4.533 4.350 -0.000 0.000 0.275 206 E C 1.341 177.997 176.600 0.095 0.000 1.217 206 E CA 0.145 56.621 56.400 0.127 0.000 1.883 206 E CB -0.272 29.540 29.700 0.186 0.000 1.954 206 E HN 0.578 nan 8.360 nan 0.000 0.889 207 V N 0.000 119.951 119.914 0.061 0.000 2.409 207 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 207 V CA 0.000 62.327 62.300 0.044 0.000 1.235 207 V CB 0.000 31.841 31.823 0.029 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556