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 2byi_1_A DATA FIRST_RESID 11 DATA SEQUENCE PMEEEEVETF AFQAEIAQLM SLIINTFYSN KEIFLRELIS NSSDALDKIR DATA SEQUENCE YESLTDPSKL DSGKELHINL IPNKQDRTLT IVDTGIGMTK ADLINNLGTI DATA SEQUENCE AKSGTKAFME ALQAGADISM IGQFGVGFYS AYLVAEKVTV ITKHNDDEQY DATA SEQUENCE AWESSAGGSF TVRTDTGEPM GRGTKVILHL KEDQTEYLEE RRIKEIVKKH DATA SEQUENCE SQFIGYPITL FVEKE 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.302 177.300 0.003 0.000 1.155 11 P CA 0.000 63.101 63.100 0.002 0.000 0.800 11 P CB 0.000 31.701 31.700 0.002 0.000 0.726 12 M N 1.653 121.254 119.600 0.002 0.000 2.238 12 M HA 0.343 4.810 4.480 -0.021 0.000 0.350 12 M C 0.014 176.316 176.300 0.003 0.000 1.321 12 M CA 0.097 55.398 55.300 0.003 0.000 1.097 12 M CB 0.566 33.167 32.600 0.002 0.000 1.713 12 M HN 0.470 nan 8.290 nan 0.000 0.455 13 E N 3.889 124.091 120.200 0.004 0.000 2.248 13 E HA 0.251 4.589 4.350 -0.021 0.000 0.272 13 E C -1.019 175.584 176.600 0.005 0.000 1.008 13 E CA -0.404 55.998 56.400 0.005 0.000 0.856 13 E CB 1.345 31.048 29.700 0.006 0.000 1.120 13 E HN 0.598 nan 8.360 nan 0.000 0.397 14 E N 1.655 121.858 120.200 0.006 0.000 2.183 14 E HA 0.246 4.584 4.350 -0.021 0.000 0.271 14 E C -1.093 175.512 176.600 0.010 0.000 0.919 14 E CA -0.328 56.075 56.400 0.006 0.000 0.781 14 E CB 1.135 30.838 29.700 0.004 0.000 1.140 14 E HN 0.396 nan 8.360 nan 0.000 0.402 15 E N 2.835 123.042 120.200 0.012 0.000 2.246 15 E HA 0.174 4.512 4.350 -0.021 0.000 0.266 15 E C -0.963 175.649 176.600 0.020 0.000 0.880 15 E CA -0.605 55.806 56.400 0.019 0.000 0.762 15 E CB 2.312 32.026 29.700 0.024 0.000 1.180 15 E HN 0.447 nan 8.360 nan 0.000 0.416 16 E N 2.436 122.652 120.200 0.028 0.000 2.338 16 E HA 0.259 4.596 4.350 -0.021 0.000 0.272 16 E C -1.068 175.554 176.600 0.036 0.000 1.029 16 E CA -0.380 56.035 56.400 0.025 0.000 0.872 16 E CB 0.929 30.648 29.700 0.032 0.000 1.015 16 E HN 0.147 nan 8.360 nan 0.000 0.417 17 V N 4.156 124.076 119.914 0.011 0.000 2.680 17 V HA 0.335 4.443 4.120 -0.021 0.000 0.309 17 V C -0.654 175.415 176.094 -0.042 0.000 1.052 17 V CA -0.777 61.528 62.300 0.008 0.000 0.908 17 V CB 1.954 33.770 31.823 -0.011 0.000 1.001 17 V HN 0.738 nan 8.190 nan 0.000 0.431 18 E N 1.527 121.702 120.200 -0.041 0.000 2.199 18 E HA 0.534 4.871 4.350 -0.021 0.000 0.265 18 E C -1.116 175.260 176.600 -0.373 0.000 0.882 18 E CA -0.575 55.686 56.400 -0.233 0.000 0.759 18 E CB 2.205 31.817 29.700 -0.147 0.000 1.148 18 E HN 0.647 nan 8.360 nan 0.000 0.412 19 T N 3.047 117.260 114.554 -0.568 0.000 2.794 19 T HA 0.487 4.825 4.350 -0.021 0.000 0.280 19 T C -0.808 173.369 174.700 -0.870 0.000 0.987 19 T CA -0.433 61.346 62.100 -0.535 0.000 0.993 19 T CB 0.241 68.910 68.868 -0.332 0.000 0.939 19 T HN 0.197 nan 8.240 nan 0.000 0.449 20 F N 1.288 120.812 119.950 -0.710 0.000 2.532 20 F HA 0.671 5.189 4.527 -0.015 0.000 0.321 20 F C 0.465 175.823 175.800 -0.736 0.000 1.089 20 F CA -1.280 56.237 58.000 -0.806 0.000 0.926 20 F CB 1.352 39.553 39.000 -1.333 0.000 1.168 20 F HN 0.600 nan 8.300 nan 0.000 0.459 21 A N 2.492 125.178 122.820 -0.224 0.000 2.363 21 A HA 0.569 4.877 4.320 -0.021 0.000 0.270 21 A C -0.767 176.819 177.584 0.003 0.000 1.121 21 A CA -0.359 51.615 52.037 -0.104 0.000 0.800 21 A CB -0.070 18.922 19.000 -0.014 0.000 1.052 21 A HN 0.538 nan 8.150 nan 0.000 0.493 22 F N 1.341 121.414 119.950 0.205 0.000 2.563 22 F HA 0.077 4.589 4.527 -0.025 0.000 0.363 22 F C 1.468 177.358 175.800 0.150 0.000 1.123 22 F CA 0.762 58.921 58.000 0.265 0.000 1.307 22 F CB 0.552 39.671 39.000 0.198 0.000 1.115 22 F HN 0.610 nan 8.300 nan 0.000 0.592 23 Q N 2.360 122.376 119.800 0.359 0.000 2.326 23 Q HA -0.047 4.281 4.340 -0.021 0.000 0.314 23 Q C 1.025 177.118 176.000 0.154 0.000 1.091 23 Q CA 0.459 56.386 55.803 0.207 0.000 0.974 23 Q CB 0.996 29.840 28.738 0.178 0.000 1.220 23 Q HN 0.916 nan 8.270 nan 0.000 0.398 24 A N 4.716 127.596 122.820 0.100 0.000 1.883 24 A HA -0.236 4.072 4.320 -0.021 0.000 0.217 24 A C 1.670 179.272 177.584 0.031 0.000 1.186 24 A CA 2.080 54.156 52.037 0.065 0.000 0.624 24 A CB -0.272 18.756 19.000 0.047 0.000 0.822 24 A HN 0.849 nan 8.150 nan 0.000 0.444 25 E N -0.395 119.819 120.200 0.022 0.000 2.208 25 E HA 0.023 4.360 4.350 -0.021 0.000 0.193 25 E C 1.738 178.300 176.600 -0.063 0.000 0.988 25 E CA 0.600 56.995 56.400 -0.009 0.000 0.828 25 E CB -0.203 29.502 29.700 0.010 0.000 0.763 25 E HN 0.712 nan 8.360 nan 0.000 0.478 26 I N 0.430 120.954 120.570 -0.076 0.000 2.286 26 I HA -0.237 3.921 4.170 -0.021 0.000 0.245 26 I C 2.295 178.209 176.117 -0.339 0.000 1.104 26 I CA 0.887 62.033 61.300 -0.256 0.000 1.397 26 I CB -0.268 37.609 38.000 -0.206 0.000 1.072 26 I HN 0.117 nan 8.210 nan 0.000 0.417 27 A N 0.301 123.031 122.820 -0.149 0.000 1.908 27 A HA -0.286 4.021 4.320 -0.021 0.000 0.218 27 A C 2.241 179.742 177.584 -0.138 0.000 1.181 27 A CA 1.750 53.706 52.037 -0.135 0.000 0.627 27 A CB -0.671 18.362 19.000 0.056 0.000 0.818 27 A HN 0.474 nan 8.150 nan 0.000 0.445 28 Q N -1.282 118.464 119.800 -0.091 0.000 2.124 28 Q HA -0.139 4.188 4.340 -0.021 0.000 0.202 28 Q C 2.089 178.031 176.000 -0.096 0.000 0.977 28 Q CA 1.384 57.144 55.803 -0.073 0.000 0.850 28 Q CB -0.305 28.405 28.738 -0.045 0.000 0.901 28 Q HN 0.601 nan 8.270 nan 0.000 0.429 29 L N 0.250 121.392 121.223 -0.135 0.000 2.046 29 L HA -0.158 4.169 4.340 -0.021 0.000 0.208 29 L C 2.046 178.833 176.870 -0.138 0.000 1.077 29 L CA 1.724 56.490 54.840 -0.123 0.000 0.747 29 L CB -0.308 41.669 42.059 -0.137 0.000 0.896 29 L HN 0.231 nan 8.230 nan 0.000 0.432 30 M N -1.455 117.993 119.600 -0.253 0.000 2.080 30 M HA -0.226 4.242 4.480 -0.021 0.000 0.260 30 M C 2.518 178.736 176.300 -0.138 0.000 1.068 30 M CA 2.018 57.162 55.300 -0.259 0.000 1.109 30 M CB -0.567 31.741 32.600 -0.487 0.000 1.342 30 M HN 0.427 nan 8.290 nan 0.000 0.405 31 S N 0.679 116.311 115.700 -0.114 0.000 2.370 31 S HA -0.163 4.295 4.470 -0.021 0.000 0.226 31 S C 1.783 176.378 174.600 -0.008 0.000 1.033 31 S CA 1.293 59.463 58.200 -0.050 0.000 1.011 31 S CB -0.268 62.907 63.200 -0.041 0.000 0.852 31 S HN 0.362 nan 8.310 nan 0.000 0.457 32 L N 1.408 122.625 121.223 -0.010 0.000 2.046 32 L HA 0.057 4.384 4.340 -0.021 0.000 0.208 32 L C 2.077 179.026 176.870 0.133 0.000 1.077 32 L CA 1.696 56.556 54.840 0.034 0.000 0.747 32 L CB -0.554 41.502 42.059 -0.004 0.000 0.896 32 L HN 0.413 nan 8.230 nan 0.000 0.432 33 I N -1.015 119.616 120.570 0.102 0.000 2.226 33 I HA -0.315 3.842 4.170 -0.021 0.000 0.245 33 I C 2.322 178.559 176.117 0.199 0.000 1.100 33 I CA 1.476 62.871 61.300 0.159 0.000 1.374 33 I CB -0.203 37.840 38.000 0.072 0.000 1.057 33 I HN 0.224 nan 8.210 nan 0.000 0.413 34 I N 0.585 121.224 120.570 0.115 0.000 2.353 34 I HA -0.218 3.939 4.170 -0.021 0.000 0.248 34 I C 1.453 177.626 176.117 0.094 0.000 1.119 34 I CA 1.182 62.546 61.300 0.107 0.000 1.417 34 I CB -0.230 37.810 38.000 0.067 0.000 1.078 34 I HN 0.288 nan 8.210 nan 0.000 0.421 35 N N -0.066 118.677 118.700 0.073 0.000 2.230 35 N HA 0.103 4.830 4.740 -0.021 0.000 0.202 35 N C -0.155 175.368 175.510 0.022 0.000 1.119 35 N CA 0.304 53.381 53.050 0.045 0.000 0.851 35 N CB 0.708 39.210 38.487 0.025 0.000 0.990 35 N HN 0.170 nan 8.380 nan 0.000 0.497 36 T N 0.503 115.063 114.554 0.011 0.000 2.856 36 T HA 0.302 4.640 4.350 -0.021 0.000 0.283 36 T C -0.611 173.920 174.700 -0.281 0.000 1.008 36 T CA -0.568 61.438 62.100 -0.157 0.000 0.997 36 T CB 1.607 70.319 68.868 -0.261 0.000 0.992 36 T HN -0.013 nan 8.240 nan 0.000 0.454 37 F N 3.606 123.318 119.950 -0.396 0.000 2.467 37 F HA 0.497 5.014 4.527 -0.018 0.000 0.362 37 F C -1.203 174.233 175.800 -0.606 0.000 1.090 37 F CA -0.540 57.266 58.000 -0.323 0.000 1.202 37 F CB 0.181 39.081 39.000 -0.168 0.000 1.113 37 F HN 0.487 nan 8.300 nan 0.000 0.541 38 Y N 3.647 123.443 120.300 -0.839 0.000 2.425 38 Y HA 0.399 4.940 4.550 -0.014 0.000 0.344 38 Y C 0.288 175.606 175.900 -0.969 0.000 0.969 38 Y CA -0.985 56.723 58.100 -0.653 0.000 1.052 38 Y CB 1.734 40.024 38.460 -0.283 0.000 1.215 38 Y HN 0.654 nan 8.280 nan 0.000 0.451 39 S N 0.852 116.339 115.700 -0.354 0.000 2.655 39 S HA 0.215 4.673 4.470 -0.021 0.000 0.265 39 S C 0.445 175.042 174.600 -0.006 0.000 1.240 39 S CA -0.271 57.857 58.200 -0.120 0.000 0.986 39 S CB 0.670 63.936 63.200 0.110 0.000 0.985 39 S HN 0.970 nan 8.310 nan 0.000 0.562 40 N N -0.385 118.346 118.700 0.051 0.000 2.776 40 N HA -0.173 4.554 4.740 -0.021 0.000 0.249 40 N C 0.559 176.090 175.510 0.035 0.000 1.111 40 N CA 0.666 53.754 53.050 0.062 0.000 0.711 40 N CB -0.890 37.628 38.487 0.053 0.000 1.065 40 N HN 0.705 nan 8.380 nan 0.000 0.556 41 K N 0.641 121.078 120.400 0.061 0.000 2.280 41 K HA -0.192 4.116 4.320 -0.021 0.000 0.202 41 K C 1.747 178.398 176.600 0.085 0.000 1.047 41 K CA 1.533 57.856 56.287 0.060 0.000 0.942 41 K CB -0.104 32.444 32.500 0.079 0.000 0.739 41 K HN 0.565 nan 8.250 nan 0.000 0.457 42 E N 1.655 121.913 120.200 0.096 0.000 2.273 42 E HA -0.227 4.110 4.350 -0.021 0.000 0.198 42 E C 1.698 178.113 176.600 -0.307 0.000 1.002 42 E CA 1.407 57.784 56.400 -0.038 0.000 0.828 42 E CB -0.700 29.106 29.700 0.177 0.000 0.747 42 E HN 0.485 nan 8.360 nan 0.000 0.491 43 I N -0.098 120.307 120.570 -0.274 0.000 2.916 43 I HA -0.080 4.077 4.170 -0.021 0.000 0.267 43 I C 2.252 178.167 176.117 -0.337 0.000 1.263 43 I CA 0.567 61.619 61.300 -0.414 0.000 1.471 43 I CB -1.067 36.731 38.000 -0.336 0.000 1.089 43 I HN 0.155 nan 8.210 nan 0.000 0.468 44 F N 1.034 120.823 119.950 -0.268 0.000 2.115 44 F HA -0.229 4.284 4.527 -0.024 0.000 0.300 44 F C 1.935 177.601 175.800 -0.224 0.000 1.092 44 F CA 1.656 59.502 58.000 -0.256 0.000 1.245 44 F CB -1.097 37.722 39.000 -0.301 0.000 0.995 44 F HN 0.191 nan 8.300 nan 0.000 0.481 45 L N 1.002 121.320 121.223 -1.509 0.000 2.109 45 L HA -0.006 4.322 4.340 -0.021 0.000 0.207 45 L C 2.784 179.391 176.870 -0.438 0.000 1.086 45 L CA 1.599 55.823 54.840 -1.027 0.000 0.760 45 L CB -0.999 40.424 42.059 -1.060 0.000 0.910 45 L HN 0.296 nan 8.230 nan 0.000 0.437 46 R N -0.541 119.736 120.500 -0.372 0.000 2.096 46 R HA -0.196 4.131 4.340 -0.021 0.000 0.240 46 R C 2.027 178.243 176.300 -0.140 0.000 1.139 46 R CA 1.758 57.742 56.100 -0.193 0.000 0.952 46 R CB -0.160 30.027 30.300 -0.187 0.000 0.854 46 R HN 0.381 nan 8.270 nan 0.000 0.436 47 E N 0.726 120.831 120.200 -0.158 0.000 2.077 47 E HA -0.193 4.144 4.350 -0.021 0.000 0.193 47 E C 2.160 178.722 176.600 -0.063 0.000 0.989 47 E CA 1.116 57.459 56.400 -0.094 0.000 0.800 47 E CB -0.310 29.337 29.700 -0.089 0.000 0.746 47 E HN 0.390 nan 8.360 nan 0.000 0.452 48 L N 0.396 121.574 121.223 -0.075 0.000 2.017 48 L HA -0.152 4.175 4.340 -0.021 0.000 0.208 48 L C 2.537 179.389 176.870 -0.030 0.000 1.073 48 L CA 0.944 55.765 54.840 -0.031 0.000 0.745 48 L CB -0.348 41.702 42.059 -0.016 0.000 0.894 48 L HN 0.078 nan 8.230 nan 0.000 0.432 49 I N -1.302 119.239 120.570 -0.049 0.000 2.226 49 I HA -0.303 3.855 4.170 -0.021 0.000 0.245 49 I C 2.801 178.921 176.117 0.006 0.000 1.100 49 I CA 1.318 62.607 61.300 -0.018 0.000 1.374 49 I CB -0.335 37.650 38.000 -0.026 0.000 1.057 49 I HN 0.232 nan 8.210 nan 0.000 0.413 50 S N 1.181 116.878 115.700 -0.004 0.000 2.368 50 S HA -0.193 4.265 4.470 -0.021 0.000 0.225 50 S C 1.893 176.499 174.600 0.009 0.000 1.030 50 S CA 1.793 60.002 58.200 0.014 0.000 0.999 50 S CB -0.297 62.905 63.200 0.002 0.000 0.844 50 S HN 0.406 nan 8.310 nan 0.000 0.459 51 N N 1.339 120.034 118.700 -0.009 0.000 2.166 51 N HA -0.011 4.716 4.740 -0.021 0.000 0.186 51 N C 1.961 177.454 175.510 -0.028 0.000 1.019 51 N CA 1.424 54.461 53.050 -0.021 0.000 0.856 51 N CB -0.874 37.599 38.487 -0.023 0.000 0.993 51 N HN 0.364 nan 8.380 nan 0.000 0.426 52 S N 0.161 115.848 115.700 -0.022 0.000 2.356 52 S HA -0.119 4.338 4.470 -0.021 0.000 0.223 52 S C 2.095 176.664 174.600 -0.051 0.000 1.032 52 S CA 1.160 59.339 58.200 -0.036 0.000 1.005 52 S CB -0.470 62.719 63.200 -0.019 0.000 0.867 52 S HN 0.382 nan 8.310 nan 0.000 0.449 53 S N 1.246 116.954 115.700 0.013 0.000 2.374 53 S HA -0.197 4.260 4.470 -0.021 0.000 0.227 53 S C 1.507 176.152 174.600 0.075 0.000 1.037 53 S CA 1.588 59.844 58.200 0.093 0.000 1.024 53 S CB -0.650 62.661 63.200 0.185 0.000 0.861 53 S HN 0.387 nan 8.310 nan 0.000 0.456 54 D N 1.136 121.561 120.400 0.041 0.000 2.123 54 D HA -0.036 4.591 4.640 -0.021 0.000 0.196 54 D C 2.148 178.450 176.300 0.004 0.000 0.992 54 D CA 1.405 55.424 54.000 0.032 0.000 0.833 54 D CB -0.595 40.209 40.800 0.005 0.000 0.954 54 D HN 0.497 nan 8.370 nan 0.000 0.455 55 A N -0.018 122.778 122.820 -0.040 0.000 2.014 55 A HA -0.044 4.264 4.320 -0.021 0.000 0.218 55 A C 2.318 179.838 177.584 -0.108 0.000 1.163 55 A CA 0.660 52.659 52.037 -0.064 0.000 0.652 55 A CB -0.513 18.441 19.000 -0.077 0.000 0.808 55 A HN 0.197 nan 8.150 nan 0.000 0.449 56 L N -0.632 120.470 121.223 -0.202 0.000 2.072 56 L HA -0.131 4.197 4.340 -0.021 0.000 0.205 56 L C 2.047 178.804 176.870 -0.188 0.000 1.079 56 L CA 1.159 55.751 54.840 -0.414 0.000 0.752 56 L CB -0.516 40.894 42.059 -1.080 0.000 0.906 56 L HN 0.253 nan 8.230 nan 0.000 0.436 57 D N 0.458 120.888 120.400 0.051 0.000 2.116 57 D HA -0.205 4.422 4.640 -0.021 0.000 0.193 57 D C 2.155 178.597 176.300 0.238 0.000 0.998 57 D CA 1.324 55.484 54.000 0.268 0.000 0.836 57 D CB -0.092 40.885 40.800 0.295 0.000 0.951 57 D HN 0.248 nan 8.370 nan 0.000 0.449 58 K N -0.046 120.425 120.400 0.118 0.000 2.032 58 K HA -0.153 4.154 4.320 -0.021 0.000 0.209 58 K C 2.165 178.809 176.600 0.074 0.000 1.048 58 K CA 0.709 57.055 56.287 0.099 0.000 0.927 58 K CB -0.189 32.336 32.500 0.041 0.000 0.712 58 K HN 0.077 nan 8.250 nan 0.000 0.441 59 I N 1.228 121.797 120.570 -0.002 0.000 2.353 59 I HA -0.194 3.963 4.170 -0.021 0.000 0.248 59 I C 2.324 178.420 176.117 -0.035 0.000 1.119 59 I CA 1.133 62.408 61.300 -0.042 0.000 1.417 59 I CB -0.164 37.774 38.000 -0.103 0.000 1.078 59 I HN 0.025 nan 8.210 nan 0.000 0.421 60 R N -0.596 119.880 120.500 -0.040 0.000 2.094 60 R HA -0.261 4.066 4.340 -0.021 0.000 0.239 60 R C 2.299 178.493 176.300 -0.176 0.000 1.137 60 R CA 2.409 58.442 56.100 -0.113 0.000 0.943 60 R CB -0.629 29.599 30.300 -0.120 0.000 0.850 60 R HN 0.410 nan 8.270 nan 0.000 0.433 61 Y N 0.101 120.412 120.300 0.019 0.000 2.263 61 Y HA -0.096 4.444 4.550 -0.018 0.000 0.292 61 Y C 2.434 178.335 175.900 0.002 0.000 1.130 61 Y CA 1.540 59.648 58.100 0.013 0.000 1.179 61 Y CB -0.140 38.329 38.460 0.015 0.000 0.998 61 Y HN 0.303 nan 8.280 nan 0.000 0.532 62 E N 0.284 120.563 120.200 0.131 0.000 2.085 62 E HA -0.246 4.091 4.350 -0.021 0.000 0.194 62 E C 2.255 178.872 176.600 0.028 0.000 0.994 62 E CA 1.721 58.161 56.400 0.066 0.000 0.801 62 E CB -0.134 29.586 29.700 0.034 0.000 0.743 62 E HN 0.440 nan 8.360 nan 0.000 0.453 63 S N 0.144 115.843 115.700 -0.003 0.000 2.447 63 S HA -0.079 4.378 4.470 -0.021 0.000 0.233 63 S C 2.042 176.631 174.600 -0.017 0.000 1.006 63 S CA 0.533 58.720 58.200 -0.022 0.000 0.957 63 S CB -0.405 62.768 63.200 -0.045 0.000 0.773 63 S HN 0.322 nan 8.310 nan 0.000 0.507 64 L N 1.191 122.407 121.223 -0.012 0.000 2.083 64 L HA -0.099 4.228 4.340 -0.021 0.000 0.209 64 L C 2.897 179.779 176.870 0.019 0.000 1.083 64 L CA 1.665 56.504 54.840 -0.000 0.000 0.752 64 L CB -1.299 40.770 42.059 0.017 0.000 0.899 64 L HN 0.430 nan 8.230 nan 0.000 0.433 65 T N -1.934 112.639 114.554 0.032 0.000 2.668 65 T HA -0.115 4.222 4.350 -0.021 0.000 0.258 65 T C 0.699 175.408 174.700 0.015 0.000 1.051 65 T CA 0.852 62.969 62.100 0.028 0.000 1.155 65 T CB -0.094 68.795 68.868 0.036 0.000 0.864 65 T HN 0.088 nan 8.240 nan 0.000 0.413 66 D N 1.633 122.040 120.400 0.011 0.000 2.464 66 D HA 0.318 4.945 4.640 -0.021 0.000 0.243 66 D C -2.089 174.208 176.300 -0.005 0.000 1.104 66 D CA -2.691 51.312 54.000 0.005 0.000 0.883 66 D CB 1.578 42.383 40.800 0.008 0.000 1.050 66 D HN -0.067 nan 8.370 nan 0.000 0.524 67 P HA -0.127 nan 4.420 nan 0.000 0.218 67 P C 0.865 178.154 177.300 -0.018 0.000 1.148 67 P CA 0.872 63.963 63.100 -0.015 0.000 0.822 67 P CB 0.075 31.767 31.700 -0.013 0.000 0.784 68 S N -1.124 114.568 115.700 -0.013 0.000 3.120 68 S HA 0.075 4.532 4.470 -0.021 0.000 0.259 68 S C 1.156 175.745 174.600 -0.018 0.000 1.191 68 S CA 0.139 58.330 58.200 -0.014 0.000 1.257 68 S CB -0.906 62.290 63.200 -0.007 0.000 0.964 68 S HN -0.015 nan 8.310 nan 0.000 0.473 69 K N -0.093 120.290 120.400 -0.028 0.000 2.425 69 K HA 0.308 4.616 4.320 -0.021 0.000 0.201 69 K C 0.553 177.117 176.600 -0.060 0.000 1.128 69 K CA -0.054 56.206 56.287 -0.044 0.000 1.000 69 K CB 0.092 32.566 32.500 -0.044 0.000 0.961 69 K HN 0.360 nan 8.250 nan 0.000 0.555 70 L N 1.830 123.023 121.223 -0.050 0.000 2.592 70 L HA 0.060 4.388 4.340 -0.021 0.000 0.227 70 L C 0.915 177.756 176.870 -0.048 0.000 1.127 70 L CA 0.945 55.751 54.840 -0.057 0.000 0.884 70 L CB -0.211 41.817 42.059 -0.052 0.000 1.065 70 L HN -0.029 nan 8.230 nan 0.000 0.457 71 D N -0.494 119.882 120.400 -0.039 0.000 2.158 71 D HA -0.174 4.454 4.640 -0.021 0.000 0.197 71 D C 2.034 178.312 176.300 -0.036 0.000 0.995 71 D CA 1.653 55.634 54.000 -0.032 0.000 0.846 71 D CB -0.004 40.781 40.800 -0.024 0.000 0.941 71 D HN 0.369 nan 8.370 nan 0.000 0.456 72 S N -0.661 115.012 115.700 -0.045 0.000 2.660 72 S HA 0.322 4.779 4.470 -0.021 0.000 0.228 72 S C 1.020 175.587 174.600 -0.056 0.000 0.966 72 S CA 0.258 58.428 58.200 -0.049 0.000 0.940 72 S CB 0.013 63.177 63.200 -0.060 0.000 0.773 72 S HN 0.370 nan 8.310 nan 0.000 0.535 73 G N 0.492 109.257 108.800 -0.059 0.000 2.760 73 G HA2 0.058 4.006 3.960 -0.021 0.000 0.540 73 G HA3 0.058 4.006 3.960 -0.021 0.000 0.540 73 G C -0.177 174.673 174.900 -0.084 0.000 1.476 73 G CA -0.754 44.305 45.100 -0.069 0.000 0.949 73 G HN 0.082 nan 8.290 nan 0.000 0.633 74 K N 0.091 120.446 120.400 -0.075 0.000 2.098 74 K HA 0.076 4.383 4.320 -0.021 0.000 0.203 74 K C 1.125 177.663 176.600 -0.104 0.000 1.051 74 K CA 0.474 56.716 56.287 -0.074 0.000 0.957 74 K CB 0.250 32.722 32.500 -0.047 0.000 0.738 74 K HN 0.559 nan 8.250 nan 0.000 0.447 75 E N 1.745 121.863 120.200 -0.137 0.000 2.344 75 E HA 0.049 4.387 4.350 -0.021 0.000 0.270 75 E C -0.928 175.471 176.600 -0.335 0.000 1.021 75 E CA -0.063 56.227 56.400 -0.185 0.000 0.887 75 E CB 0.519 30.137 29.700 -0.138 0.000 0.997 75 E HN 0.118 nan 8.360 nan 0.000 0.429 76 L N 7.216 128.327 121.223 -0.187 0.000 2.264 76 L HA 0.404 4.731 4.340 -0.021 0.000 0.287 76 L C 0.215 177.060 176.870 -0.043 0.000 1.039 76 L CA -0.330 54.397 54.840 -0.189 0.000 0.829 76 L CB 0.177 42.177 42.059 -0.099 0.000 1.211 76 L HN 0.608 nan 8.230 nan 0.000 0.427 77 H N 2.414 121.460 119.070 -0.040 0.000 2.902 77 H HA 0.650 5.193 4.556 -0.022 0.000 0.297 77 H C -1.506 173.822 175.328 0.001 0.000 1.406 77 H CA -1.170 54.896 56.048 0.029 0.000 1.134 77 H CB 1.923 31.722 29.762 0.062 0.000 1.833 77 H HN 0.304 nan 8.280 nan 0.000 0.527 78 I N 1.186 121.899 120.570 0.239 0.000 2.533 78 I HA 0.257 4.414 4.170 -0.021 0.000 0.290 78 I C -1.051 175.084 176.117 0.030 0.000 1.056 78 I CA -0.518 60.854 61.300 0.119 0.000 1.057 78 I CB 2.141 40.189 38.000 0.081 0.000 1.240 78 I HN 0.524 nan 8.210 nan 0.000 0.423 79 N N 6.433 125.165 118.700 0.054 0.000 2.321 79 N HA 0.659 5.387 4.740 -0.021 0.000 0.299 79 N C -1.403 174.184 175.510 0.128 0.000 1.048 79 N CA -0.780 52.347 53.050 0.129 0.000 0.836 79 N CB 2.265 40.866 38.487 0.189 0.000 1.269 79 N HN 0.315 nan 8.380 nan 0.000 0.486 80 L N 2.922 124.237 121.223 0.154 0.000 2.313 80 L HA 0.573 4.900 4.340 -0.021 0.000 0.283 80 L C -0.792 176.180 176.870 0.170 0.000 1.013 80 L CA -0.663 54.246 54.840 0.115 0.000 0.816 80 L CB 1.201 43.298 42.059 0.063 0.000 1.236 80 L HN 0.471 nan 8.230 nan 0.000 0.419 81 I N 4.997 125.639 120.570 0.119 0.000 2.563 81 I HA 0.282 4.440 4.170 -0.021 0.000 0.276 81 I C -2.319 173.841 176.117 0.071 0.000 1.074 81 I CA -1.605 59.762 61.300 0.111 0.000 1.124 81 I CB 1.660 39.689 38.000 0.049 0.000 1.225 81 I HN 0.323 nan 8.210 nan 0.000 0.482 82 P HA 0.144 nan 4.420 nan 0.000 0.279 82 P C -0.934 176.393 177.300 0.045 0.000 1.239 82 P CA -0.316 62.821 63.100 0.062 0.000 0.789 82 P CB 1.199 32.941 31.700 0.071 0.000 0.933 83 N N 2.546 121.263 118.700 0.029 0.000 2.576 83 N HA 0.120 4.847 4.740 -0.021 0.000 0.269 83 N C 0.543 176.067 175.510 0.022 0.000 1.058 83 N CA -0.409 52.654 53.050 0.022 0.000 0.860 83 N CB 0.974 39.467 38.487 0.009 0.000 1.249 83 N HN 0.146 nan 8.380 nan 0.000 0.525 84 K N 1.112 121.527 120.400 0.026 0.000 2.211 84 K HA -0.102 4.206 4.320 -0.021 0.000 0.203 84 K C 1.605 178.219 176.600 0.024 0.000 1.050 84 K CA 1.105 57.406 56.287 0.024 0.000 0.945 84 K CB 0.331 32.844 32.500 0.022 0.000 0.732 84 K HN 0.622 nan 8.250 nan 0.000 0.451 85 Q N 0.663 120.477 119.800 0.023 0.000 2.083 85 Q HA -0.132 4.196 4.340 -0.021 0.000 0.198 85 Q C 0.867 176.886 176.000 0.031 0.000 0.969 85 Q CA 1.336 57.153 55.803 0.025 0.000 0.838 85 Q CB -0.268 28.483 28.738 0.022 0.000 0.900 85 Q HN 0.206 nan 8.270 nan 0.000 0.436 86 D N 0.697 121.116 120.400 0.031 0.000 2.348 86 D HA 0.043 4.670 4.640 -0.021 0.000 0.211 86 D C 0.199 176.529 176.300 0.049 0.000 0.998 86 D CA 0.124 54.151 54.000 0.044 0.000 0.873 86 D CB 0.035 40.855 40.800 0.034 0.000 0.925 86 D HN 0.195 nan 8.370 nan 0.000 0.524 87 R N 0.711 121.231 120.500 0.033 0.000 3.336 87 R HA -0.157 4.170 4.340 -0.021 0.000 0.260 87 R C -0.860 175.441 176.300 0.002 0.000 1.032 87 R CA 0.899 57.017 56.100 0.030 0.000 0.693 87 R CB -2.174 28.154 30.300 0.046 0.000 1.134 87 R HN 0.303 nan 8.270 nan 0.000 0.433 88 T N -1.921 112.614 114.554 -0.032 0.000 2.885 88 T HA 0.637 4.975 4.350 -0.021 0.000 0.285 88 T C -0.373 174.298 174.700 -0.048 0.000 1.019 88 T CA -1.123 60.912 62.100 -0.108 0.000 1.010 88 T CB 2.317 71.055 68.868 -0.216 0.000 1.022 88 T HN 0.156 nan 8.240 nan 0.000 0.466 89 L N 2.039 123.233 121.223 -0.048 0.000 2.325 89 L HA 0.690 5.017 4.340 -0.021 0.000 0.281 89 L C -0.569 176.300 176.870 -0.002 0.000 1.004 89 L CA -0.032 54.818 54.840 0.016 0.000 0.823 89 L CB 1.859 43.972 42.059 0.089 0.000 1.236 89 L HN 0.939 nan 8.230 nan 0.000 0.415 90 T N 6.212 120.775 114.554 0.014 0.000 2.807 90 T HA 0.675 5.012 4.350 -0.021 0.000 0.279 90 T C -0.619 174.102 174.700 0.036 0.000 0.993 90 T CA -0.067 62.038 62.100 0.008 0.000 0.970 90 T CB 0.954 69.817 68.868 -0.007 0.000 0.950 90 T HN 0.350 nan 8.240 nan 0.000 0.441 91 I N 3.294 123.885 120.570 0.035 0.000 2.389 91 I HA 0.473 4.630 4.170 -0.021 0.000 0.288 91 I C -0.482 175.655 176.117 0.033 0.000 0.999 91 I CA -0.656 60.669 61.300 0.040 0.000 1.129 91 I CB 1.782 39.805 38.000 0.037 0.000 1.288 91 I HN 0.292 nan 8.210 nan 0.000 0.444 92 V N 5.322 125.260 119.914 0.040 0.000 2.495 92 V HA 0.600 4.707 4.120 -0.021 0.000 0.298 92 V C -0.774 175.357 176.094 0.062 0.000 1.031 92 V CA -0.532 61.792 62.300 0.040 0.000 0.871 92 V CB 1.959 33.802 31.823 0.033 0.000 0.988 92 V HN 0.893 nan 8.190 nan 0.000 0.432 93 D N 1.277 121.702 120.400 0.043 0.000 2.477 93 D HA 0.508 5.135 4.640 -0.021 0.000 0.234 93 D C 0.162 176.463 176.300 0.002 0.000 1.048 93 D CA -0.424 53.599 54.000 0.040 0.000 0.959 93 D CB 1.984 42.771 40.800 -0.021 0.000 1.408 93 D HN 0.493 nan 8.370 nan 0.000 0.496 94 T N -1.808 112.714 114.554 -0.053 0.000 3.258 94 T HA 0.522 4.859 4.350 -0.021 0.000 0.259 94 T C 0.895 175.499 174.700 -0.160 0.000 0.963 94 T CA -0.525 61.499 62.100 -0.125 0.000 0.919 94 T CB -0.340 68.385 68.868 -0.239 0.000 1.110 94 T HN 0.539 nan 8.240 nan 0.000 0.550 95 G N 0.809 109.523 108.800 -0.144 0.000 2.516 95 G HA2 0.447 4.394 3.960 -0.021 0.000 0.276 95 G HA3 0.447 4.394 3.960 -0.021 0.000 0.276 95 G C 0.800 175.623 174.900 -0.129 0.000 1.390 95 G CA -0.766 44.240 45.100 -0.156 0.000 1.050 95 G HN 0.422 nan 8.290 nan 0.000 0.519 96 I N -0.277 120.224 120.570 -0.115 0.000 2.614 96 I HA 0.164 4.322 4.170 -0.021 0.000 0.258 96 I C 1.424 177.462 176.117 -0.132 0.000 1.189 96 I CA 1.544 62.758 61.300 -0.142 0.000 1.462 96 I CB -0.497 37.453 38.000 -0.085 0.000 1.092 96 I HN 0.968 nan 8.210 nan 0.000 0.442 97 G N 0.825 109.601 108.800 -0.041 0.000 2.782 97 G HA2 -0.254 3.693 3.960 -0.021 0.000 0.228 97 G HA3 -0.254 3.693 3.960 -0.021 0.000 0.228 97 G C -0.478 174.506 174.900 0.140 0.000 1.372 97 G CA -0.241 44.877 45.100 0.030 0.000 0.862 97 G HN 0.210 nan 8.290 nan 0.000 0.547 98 M N 1.110 120.790 119.600 0.133 0.000 2.395 98 M HA 0.456 4.924 4.480 -0.021 0.000 0.307 98 M C 0.884 177.228 176.300 0.072 0.000 1.091 98 M CA -0.357 54.987 55.300 0.072 0.000 0.919 98 M CB 2.433 35.004 32.600 -0.048 0.000 1.662 98 M HN 1.092 nan 8.290 nan 0.000 0.440 99 T N -1.428 113.067 114.554 -0.098 0.000 2.748 99 T HA 0.176 4.514 4.350 -0.021 0.000 0.304 99 T C 0.998 175.566 174.700 -0.220 0.000 1.041 99 T CA -0.372 61.650 62.100 -0.131 0.000 1.033 99 T CB 1.127 69.843 68.868 -0.254 0.000 0.995 99 T HN 0.842 nan 8.240 nan 0.000 0.536 100 K N 0.439 120.566 120.400 -0.455 0.000 2.032 100 K HA -0.132 4.175 4.320 -0.021 0.000 0.209 100 K C 2.492 178.883 176.600 -0.349 0.000 1.048 100 K CA 1.402 57.247 56.287 -0.737 0.000 0.927 100 K CB -0.908 31.018 32.500 -0.956 0.000 0.712 100 K HN 0.738 nan 8.250 nan 0.000 0.441 101 A N 1.452 124.127 122.820 -0.241 0.000 1.933 101 A HA -0.191 4.116 4.320 -0.021 0.000 0.218 101 A C 1.640 179.132 177.584 -0.154 0.000 1.175 101 A CA 1.964 53.903 52.037 -0.164 0.000 0.628 101 A CB -0.540 18.389 19.000 -0.118 0.000 0.814 101 A HN 0.409 nan 8.150 nan 0.000 0.444 102 D N 0.160 120.462 120.400 -0.163 0.000 2.104 102 D HA -0.147 4.480 4.640 -0.021 0.000 0.194 102 D C 1.975 178.171 176.300 -0.173 0.000 0.994 102 D CA 1.064 54.975 54.000 -0.149 0.000 0.830 102 D CB -0.441 40.278 40.800 -0.136 0.000 0.959 102 D HN 0.434 nan 8.370 nan 0.000 0.452 103 L N 0.410 121.522 121.223 -0.186 0.000 1.989 103 L HA -0.198 4.129 4.340 -0.021 0.000 0.211 103 L C 2.585 179.361 176.870 -0.157 0.000 1.071 103 L CA 1.008 55.732 54.840 -0.195 0.000 0.749 103 L CB -0.336 41.667 42.059 -0.094 0.000 0.890 103 L HN 0.032 nan 8.230 nan 0.000 0.431 104 I N -0.355 120.126 120.570 -0.147 0.000 2.179 104 I HA -0.320 3.838 4.170 -0.021 0.000 0.242 104 I C 2.067 178.139 176.117 -0.075 0.000 1.088 104 I CA 1.781 62.980 61.300 -0.169 0.000 1.357 104 I CB -0.437 37.306 38.000 -0.427 0.000 1.051 104 I HN 0.331 nan 8.210 nan 0.000 0.409 105 N N 0.599 119.245 118.700 -0.090 0.000 2.080 105 N HA -0.144 4.583 4.740 -0.021 0.000 0.189 105 N C 1.465 176.953 175.510 -0.036 0.000 1.036 105 N CA 1.254 54.279 53.050 -0.041 0.000 0.846 105 N CB -0.065 38.392 38.487 -0.051 0.000 1.015 105 N HN 0.278 nan 8.380 nan 0.000 0.423 106 N N 0.358 118.995 118.700 -0.104 0.000 2.416 106 N HA 0.075 4.802 4.740 -0.021 0.000 0.177 106 N C 0.129 175.525 175.510 -0.190 0.000 1.036 106 N CA 0.512 53.486 53.050 -0.127 0.000 0.901 106 N CB 0.298 38.684 38.487 -0.167 0.000 0.976 106 N HN 0.206 nan 8.380 nan 0.000 0.444 107 L N -0.367 120.684 121.223 -0.287 0.000 3.096 107 L HA 0.442 4.769 4.340 -0.021 0.000 0.247 107 L C 0.883 177.736 176.870 -0.028 0.000 1.321 107 L CA -0.310 54.288 54.840 -0.404 0.000 1.044 107 L CB 0.311 41.687 42.059 -1.139 0.000 1.434 107 L HN 0.175 nan 8.230 nan 0.000 0.533 108 G N -0.462 108.466 108.800 0.213 0.000 3.302 108 G HA2 -0.246 3.702 3.960 -0.021 0.000 0.216 108 G HA3 -0.246 3.702 3.960 -0.021 0.000 0.216 108 G C 0.952 176.146 174.900 0.490 0.000 1.008 108 G CA 0.384 45.813 45.100 0.548 0.000 0.852 108 G HN 0.309 nan 8.290 nan 0.000 0.485 109 T N -0.623 114.129 114.554 0.330 0.000 2.976 109 T HA 0.384 4.721 4.350 -0.021 0.000 0.257 109 T C 1.091 175.893 174.700 0.169 0.000 1.051 109 T CA 0.519 62.770 62.100 0.251 0.000 1.141 109 T CB 0.254 69.230 68.868 0.180 0.000 0.881 109 T HN 0.138 nan 8.240 nan 0.000 0.461 110 I N 2.967 123.615 120.570 0.130 0.000 2.441 110 I HA 0.520 4.677 4.170 -0.021 0.000 0.287 110 I C 1.056 177.237 176.117 0.106 0.000 1.049 110 I CA -1.732 59.625 61.300 0.094 0.000 1.381 110 I CB -0.118 37.916 38.000 0.058 0.000 1.409 110 I HN 0.326 nan 8.210 nan 0.000 0.523 111 A N 7.826 130.699 122.820 0.089 0.000 2.561 111 A HA 0.123 4.431 4.320 -0.021 0.000 0.234 111 A C 0.412 178.042 177.584 0.077 0.000 1.055 111 A CA 0.058 52.143 52.037 0.081 0.000 0.756 111 A CB 0.040 19.079 19.000 0.065 0.000 0.986 111 A HN 0.595 nan 8.150 nan 0.000 0.505 112 K N 1.732 122.181 120.400 0.082 0.000 2.206 112 K HA 0.250 4.557 4.320 -0.021 0.000 0.264 112 K C 1.315 177.963 176.600 0.081 0.000 0.967 112 K CA 0.276 56.613 56.287 0.083 0.000 0.844 112 K CB 1.697 34.262 32.500 0.108 0.000 1.099 112 K HN 0.855 nan 8.250 nan 0.000 0.441 113 S N 0.967 116.709 115.700 0.070 0.000 2.442 113 S HA -0.109 4.348 4.470 -0.021 0.000 0.236 113 S C 1.530 176.191 174.600 0.102 0.000 1.007 113 S CA 1.261 59.502 58.200 0.069 0.000 0.965 113 S CB -0.080 63.147 63.200 0.045 0.000 0.773 113 S HN 0.731 nan 8.310 nan 0.000 0.504 114 G N 0.404 109.284 108.800 0.134 0.000 3.042 114 G HA2 0.142 4.090 3.960 -0.021 0.000 0.212 114 G HA3 0.142 4.090 3.960 -0.021 0.000 0.212 114 G C 1.146 176.223 174.900 0.296 0.000 1.166 114 G CA 0.552 45.796 45.100 0.241 0.000 0.767 114 G HN 0.522 nan 8.290 nan 0.000 0.546 115 T N 1.074 115.739 114.554 0.184 0.000 2.684 115 T HA -0.109 4.228 4.350 -0.021 0.000 0.267 115 T C 2.309 177.088 174.700 0.132 0.000 1.036 115 T CA 1.356 63.547 62.100 0.151 0.000 1.148 115 T CB -0.069 68.843 68.868 0.074 0.000 0.863 115 T HN 0.291 nan 8.240 nan 0.000 0.436 116 K N 0.956 121.423 120.400 0.111 0.000 2.062 116 K HA 0.154 4.462 4.320 -0.021 0.000 0.205 116 K C 2.745 179.396 176.600 0.085 0.000 1.051 116 K CA 0.944 57.274 56.287 0.071 0.000 0.941 116 K CB -0.304 32.233 32.500 0.062 0.000 0.719 116 K HN 0.262 nan 8.250 nan 0.000 0.440 117 A N 1.167 124.092 122.820 0.174 0.000 1.892 117 A HA -0.219 4.089 4.320 -0.021 0.000 0.218 117 A C 2.017 179.677 177.584 0.128 0.000 1.188 117 A CA 1.462 53.651 52.037 0.253 0.000 0.631 117 A CB -0.737 18.536 19.000 0.455 0.000 0.822 117 A HN 0.348 nan 8.150 nan 0.000 0.447 118 F N 0.255 120.087 119.950 -0.196 0.000 2.146 118 F HA -0.115 4.414 4.527 0.003 0.000 0.298 118 F C 2.342 177.913 175.800 -0.383 0.000 1.096 118 F CA 1.779 59.330 58.000 -0.748 0.000 1.275 118 F CB -0.396 38.170 39.000 -0.723 0.000 1.008 118 F HN 0.149 nan 8.300 nan 0.000 0.480 119 M N -0.169 119.248 119.600 -0.305 0.000 2.159 119 M HA -0.221 4.246 4.480 -0.021 0.000 0.263 119 M C 2.251 178.397 176.300 -0.258 0.000 1.063 119 M CA 2.073 57.181 55.300 -0.320 0.000 1.110 119 M CB -0.736 31.778 32.600 -0.142 0.000 1.374 119 M HN 0.290 nan 8.290 nan 0.000 0.411 120 E N 0.868 120.972 120.200 -0.158 0.000 2.031 120 E HA -0.192 4.146 4.350 -0.021 0.000 0.193 120 E C 2.024 178.549 176.600 -0.126 0.000 0.994 120 E CA 1.398 57.741 56.400 -0.096 0.000 0.800 120 E CB -0.034 29.654 29.700 -0.021 0.000 0.752 120 E HN 0.434 nan 8.360 nan 0.000 0.447 121 A N 0.946 123.668 122.820 -0.164 0.000 1.917 121 A HA -0.204 4.103 4.320 -0.021 0.000 0.219 121 A C 2.150 179.600 177.584 -0.224 0.000 1.182 121 A CA 1.458 53.405 52.037 -0.151 0.000 0.633 121 A CB -0.718 18.195 19.000 -0.145 0.000 0.819 121 A HN 0.368 nan 8.150 nan 0.000 0.448 122 L N -0.414 120.550 121.223 -0.432 0.000 2.056 122 L HA -0.144 4.183 4.340 -0.021 0.000 0.207 122 L C 2.536 179.314 176.870 -0.155 0.000 1.078 122 L CA 2.043 56.661 54.840 -0.370 0.000 0.749 122 L CB -0.750 40.938 42.059 -0.618 0.000 0.901 122 L HN 0.489 nan 8.230 nan 0.000 0.433 123 Q N -1.506 118.204 119.800 -0.150 0.000 2.436 123 Q HA 0.003 4.330 4.340 -0.021 0.000 0.209 123 Q C 1.629 177.598 176.000 -0.052 0.000 0.965 123 Q CA 0.858 56.612 55.803 -0.080 0.000 0.910 123 Q CB -0.072 28.621 28.738 -0.075 0.000 0.980 123 Q HN 0.539 nan 8.270 nan 0.000 0.491 124 A N -0.544 122.244 122.820 -0.053 0.000 2.348 124 A HA 0.431 4.739 4.320 -0.021 0.000 0.224 124 A C 1.268 178.847 177.584 -0.008 0.000 1.227 124 A CA 0.533 52.557 52.037 -0.022 0.000 0.885 124 A CB 0.217 19.210 19.000 -0.011 0.000 0.933 124 A HN 0.358 nan 8.150 nan 0.000 0.506 125 G N -1.665 107.128 108.800 -0.012 0.000 2.148 125 G HA2 0.154 4.101 3.960 -0.021 0.000 0.203 125 G HA3 0.154 4.101 3.960 -0.021 0.000 0.203 125 G C 0.437 175.356 174.900 0.031 0.000 0.993 125 G CA 0.068 45.178 45.100 0.017 0.000 0.661 125 G HN 1.527 nan 8.290 nan 0.000 0.518 126 A N 0.179 123.003 122.820 0.006 0.000 2.483 126 A HA 0.456 4.764 4.320 -0.021 0.000 0.238 126 A C 0.598 178.215 177.584 0.056 0.000 1.070 126 A CA 0.593 52.650 52.037 0.034 0.000 0.770 126 A CB 0.287 19.295 19.000 0.014 0.000 1.008 126 A HN 0.438 nan 8.150 nan 0.000 0.497 127 D N 1.079 121.534 120.400 0.092 0.000 2.414 127 D HA 0.024 4.651 4.640 -0.021 0.000 0.242 127 D C 1.081 177.436 176.300 0.092 0.000 1.129 127 D CA -0.252 53.806 54.000 0.097 0.000 0.885 127 D CB 0.617 41.472 40.800 0.093 0.000 1.198 127 D HN 0.401 nan 8.370 nan 0.000 0.437 128 I N 3.441 124.027 120.570 0.027 0.000 2.530 128 I HA -0.244 3.914 4.170 -0.021 0.000 0.257 128 I C 2.322 178.459 176.117 0.034 0.000 1.179 128 I CA 1.185 62.453 61.300 -0.053 0.000 1.440 128 I CB -0.420 37.368 38.000 -0.353 0.000 1.087 128 I HN 0.366 nan 8.210 nan 0.000 0.440 129 S N -0.207 115.504 115.700 0.018 0.000 2.419 129 S HA -0.197 4.260 4.470 -0.021 0.000 0.235 129 S C 1.979 176.592 174.600 0.022 0.000 1.019 129 S CA 1.269 59.463 58.200 -0.010 0.000 0.982 129 S CB -0.227 62.972 63.200 -0.002 0.000 0.789 129 S HN 0.408 nan 8.310 nan 0.000 0.490 130 M N 0.769 120.437 119.600 0.114 0.000 2.460 130 M HA 0.050 4.518 4.480 -0.021 0.000 0.263 130 M C 1.956 178.243 176.300 -0.023 0.000 1.071 130 M CA 0.607 56.012 55.300 0.176 0.000 1.096 130 M CB -1.326 31.511 32.600 0.396 0.000 1.408 130 M HN 0.456 nan 8.290 nan 0.000 0.463 131 I N 0.594 120.956 120.570 -0.346 0.000 2.236 131 I HA -0.273 3.884 4.170 -0.021 0.000 0.249 131 I C 2.199 178.092 176.117 -0.375 0.000 1.102 131 I CA 1.730 62.505 61.300 -0.875 0.000 1.365 131 I CB -0.332 37.342 38.000 -0.542 0.000 1.051 131 I HN 0.321 nan 8.210 nan 0.000 0.420 132 G N -0.519 108.180 108.800 -0.168 0.000 2.440 132 G HA2 -0.297 3.651 3.960 -0.021 0.000 0.218 132 G HA3 -0.297 3.651 3.960 -0.021 0.000 0.218 132 G C 1.507 176.372 174.900 -0.059 0.000 1.154 132 G CA 0.703 45.749 45.100 -0.089 0.000 0.767 132 G HN 0.496 nan 8.290 nan 0.000 0.552 133 Q N -0.794 118.985 119.800 -0.034 0.000 2.291 133 Q HA 0.046 4.373 4.340 -0.021 0.000 0.205 133 Q C 1.789 177.698 176.000 -0.152 0.000 0.970 133 Q CA 0.605 56.362 55.803 -0.076 0.000 0.876 133 Q CB -0.125 28.570 28.738 -0.073 0.000 0.935 133 Q HN 0.629 nan 8.270 nan 0.000 0.455 134 F N -0.857 118.975 119.950 -0.197 0.000 2.811 134 F HA 0.161 4.678 4.527 -0.017 0.000 0.301 134 F C 1.453 177.187 175.800 -0.110 0.000 1.151 134 F CA 0.440 58.347 58.000 -0.155 0.000 1.412 134 F CB 0.522 39.382 39.000 -0.232 0.000 1.113 134 F HN 0.122 nan 8.300 nan 0.000 0.579 135 G N 0.569 109.380 108.800 0.019 0.000 2.143 135 G HA2 -0.281 3.667 3.960 -0.021 0.000 0.248 135 G HA3 -0.281 3.667 3.960 -0.021 0.000 0.248 135 G C 0.451 175.386 174.900 0.058 0.000 0.991 135 G CA 0.450 45.563 45.100 0.022 0.000 0.689 135 G HN 0.581 nan 8.290 nan 0.000 0.522 136 V N -2.943 117.001 119.914 0.051 0.000 2.925 136 V HA 0.707 4.815 4.120 -0.021 0.000 0.361 136 V C 1.751 177.929 176.094 0.140 0.000 1.361 136 V CA 0.877 63.278 62.300 0.169 0.000 1.184 136 V CB 0.057 32.003 31.823 0.204 0.000 1.245 136 V HN 0.798 nan 8.190 nan 0.000 0.575 137 G N 0.622 109.435 108.800 0.022 0.000 2.470 137 G HA2 -0.257 3.691 3.960 -0.021 0.000 0.220 137 G HA3 -0.257 3.691 3.960 -0.021 0.000 0.220 137 G C 1.095 175.984 174.900 -0.018 0.000 1.121 137 G CA 1.183 46.267 45.100 -0.027 0.000 0.766 137 G HN 0.624 nan 8.290 nan 0.000 0.553 138 F N 1.098 120.925 119.950 -0.204 0.000 2.154 138 F HA -0.139 4.370 4.527 -0.030 0.000 0.301 138 F C 2.176 177.778 175.800 -0.330 0.000 1.087 138 F CA 1.054 58.838 58.000 -0.360 0.000 1.274 138 F CB -0.247 38.391 39.000 -0.603 0.000 1.009 138 F HN 0.227 nan 8.300 nan 0.000 0.485 139 Y N 0.622 120.874 120.300 -0.081 0.000 2.574 139 Y HA -0.121 4.407 4.550 -0.036 0.000 0.294 139 Y C 2.819 178.676 175.900 -0.072 0.000 1.142 139 Y CA 0.955 59.000 58.100 -0.090 0.000 1.314 139 Y CB -1.279 37.191 38.460 0.016 0.000 0.991 139 Y HN 0.233 nan 8.280 nan 0.000 0.555 140 S N -0.300 115.381 115.700 -0.031 0.000 2.469 140 S HA -0.211 4.246 4.470 -0.021 0.000 0.238 140 S C 2.249 176.784 174.600 -0.108 0.000 0.998 140 S CA 0.643 58.817 58.200 -0.044 0.000 0.957 140 S CB -0.629 62.544 63.200 -0.046 0.000 0.764 140 S HN 0.400 nan 8.310 nan 0.000 0.514 141 A N 0.899 123.552 122.820 -0.278 0.000 1.986 141 A HA -0.058 4.250 4.320 -0.021 0.000 0.220 141 A C 1.789 179.072 177.584 -0.502 0.000 1.171 141 A CA 1.370 53.139 52.037 -0.447 0.000 0.640 141 A CB -1.119 17.455 19.000 -0.710 0.000 0.811 141 A HN 0.663 nan 8.150 nan 0.000 0.451 142 Y N -0.141 120.042 120.300 -0.195 0.000 2.578 142 Y HA 0.098 4.632 4.550 -0.026 0.000 0.297 142 Y C 1.812 177.660 175.900 -0.087 0.000 1.176 142 Y CA 0.367 58.404 58.100 -0.105 0.000 1.315 142 Y CB -0.384 38.054 38.460 -0.038 0.000 1.031 142 Y HN 0.216 nan 8.280 nan 0.000 0.524 143 L N -0.837 120.361 121.223 -0.041 0.000 2.141 143 L HA -0.149 4.179 4.340 -0.021 0.000 0.209 143 L C 1.938 178.740 176.870 -0.114 0.000 1.094 143 L CA 1.311 56.125 54.840 -0.044 0.000 0.763 143 L CB -0.322 41.701 42.059 -0.059 0.000 0.908 143 L HN 0.287 nan 8.230 nan 0.000 0.437 144 V N -5.331 114.408 119.914 -0.292 0.000 3.562 144 V HA 0.487 4.595 4.120 -0.021 0.000 0.270 144 V C 0.699 176.633 176.094 -0.266 0.000 1.418 144 V CA 0.001 62.102 62.300 -0.332 0.000 1.033 144 V CB 0.072 31.448 31.823 -0.746 0.000 0.820 144 V HN 0.080 nan 8.190 nan 0.000 0.441 145 A N 1.583 124.222 122.820 -0.302 0.000 2.317 145 A HA 0.672 4.979 4.320 -0.021 0.000 0.327 145 A C 0.938 178.474 177.584 -0.080 0.000 1.178 145 A CA 0.140 52.041 52.037 -0.227 0.000 0.817 145 A CB 1.036 19.812 19.000 -0.373 0.000 1.189 145 A HN 0.556 nan 8.150 nan 0.000 0.489 146 E N 1.660 121.877 120.200 0.029 0.000 2.230 146 E HA 0.047 4.385 4.350 -0.021 0.000 0.192 146 E C 0.449 177.157 176.600 0.181 0.000 0.987 146 E CA 0.687 57.157 56.400 0.117 0.000 0.841 146 E CB 0.185 29.939 29.700 0.090 0.000 0.783 146 E HN 0.488 nan 8.360 nan 0.000 0.481 147 K N 0.636 121.121 120.400 0.142 0.000 2.523 147 K HA 0.413 4.721 4.320 -0.021 0.000 0.257 147 K C -1.931 174.796 176.600 0.212 0.000 0.932 147 K CA -0.700 55.706 56.287 0.197 0.000 0.812 147 K CB 2.712 35.244 32.500 0.055 0.000 1.326 147 K HN -0.045 nan 8.250 nan 0.000 0.433 148 V N 2.408 122.493 119.914 0.285 0.000 2.588 148 V HA 0.460 4.567 4.120 -0.021 0.000 0.304 148 V C -0.756 175.657 176.094 0.531 0.000 1.042 148 V CA -0.677 61.809 62.300 0.308 0.000 0.877 148 V CB 2.002 33.913 31.823 0.148 0.000 0.996 148 V HN 0.865 nan 8.190 nan 0.000 0.425 149 T N 3.936 118.753 114.554 0.438 0.000 2.807 149 T HA 0.611 4.949 4.350 -0.021 0.000 0.279 149 T C -0.566 174.354 174.700 0.366 0.000 0.993 149 T CA -0.408 61.958 62.100 0.444 0.000 0.970 149 T CB 1.680 70.753 68.868 0.342 0.000 0.950 149 T HN 0.355 nan 8.240 nan 0.000 0.441 150 V N 5.194 125.358 119.914 0.417 0.000 2.378 150 V HA 0.444 4.551 4.120 -0.021 0.000 0.288 150 V C -0.462 175.745 176.094 0.189 0.000 1.016 150 V CA -0.916 61.498 62.300 0.190 0.000 0.840 150 V CB 1.240 33.024 31.823 -0.066 0.000 0.994 150 V HN 0.729 nan 8.190 nan 0.000 0.431 151 I N 3.845 124.492 120.570 0.128 0.000 2.359 151 I HA 0.599 4.756 4.170 -0.021 0.000 0.294 151 I C 0.259 176.423 176.117 0.079 0.000 0.987 151 I CA 0.136 61.506 61.300 0.118 0.000 1.225 151 I CB 1.533 39.587 38.000 0.090 0.000 1.366 151 I HN 0.622 nan 8.210 nan 0.000 0.466 152 T N 5.248 119.863 114.554 0.101 0.000 2.916 152 T HA 0.560 4.897 4.350 -0.021 0.000 0.305 152 T C -1.147 173.617 174.700 0.107 0.000 1.119 152 T CA -0.630 61.520 62.100 0.082 0.000 1.008 152 T CB 1.747 70.652 68.868 0.062 0.000 1.129 152 T HN 0.554 nan 8.240 nan 0.000 0.480 153 K N 2.538 122.984 120.400 0.078 0.000 2.578 153 K HA 0.432 4.740 4.320 -0.021 0.000 0.250 153 K C -1.532 175.121 176.600 0.089 0.000 0.955 153 K CA -0.722 55.612 56.287 0.077 0.000 0.825 153 K CB 0.768 33.280 32.500 0.020 0.000 1.151 153 K HN 0.694 nan 8.250 nan 0.000 0.432 154 H N 3.250 122.347 119.070 0.045 0.000 2.499 154 H HA 0.423 4.964 4.556 -0.024 0.000 0.340 154 H C -0.569 174.773 175.328 0.023 0.000 1.148 154 H CA -0.548 55.518 56.048 0.029 0.000 1.215 154 H CB 1.208 30.996 29.762 0.044 0.000 1.529 154 H HN 0.638 nan 8.280 nan 0.000 0.510 155 N N 3.163 121.772 118.700 -0.151 0.000 2.356 155 N HA -0.109 4.619 4.740 -0.021 0.000 0.252 155 N C 0.074 175.707 175.510 0.206 0.000 1.241 155 N CA 0.927 53.980 53.050 0.005 0.000 0.861 155 N CB 0.142 38.573 38.487 -0.094 0.000 1.075 155 N HN 0.638 nan 8.380 nan 0.000 0.461 156 D N -1.347 119.121 120.400 0.113 0.000 3.039 156 D HA -0.208 4.420 4.640 -0.021 0.000 0.222 156 D C -0.447 175.925 176.300 0.121 0.000 1.179 156 D CA 1.165 55.227 54.000 0.104 0.000 0.880 156 D CB -0.679 40.178 40.800 0.093 0.000 1.115 156 D HN 0.547 nan 8.370 nan 0.000 0.416 157 D N -0.221 120.271 120.400 0.153 0.000 2.493 157 D HA 0.385 5.012 4.640 -0.021 0.000 0.239 157 D C 0.007 176.358 176.300 0.085 0.000 1.049 157 D CA -0.417 53.678 54.000 0.160 0.000 1.008 157 D CB 1.405 42.348 40.800 0.237 0.000 1.398 157 D HN -0.101 nan 8.370 nan 0.000 0.513 158 E N -0.047 120.150 120.200 -0.005 0.000 2.351 158 E HA 0.176 4.513 4.350 -0.021 0.000 0.255 158 E C -0.308 176.043 176.600 -0.416 0.000 1.188 158 E CA -0.495 55.762 56.400 -0.238 0.000 0.940 158 E CB 0.844 30.333 29.700 -0.352 0.000 1.094 158 E HN 0.246 nan 8.360 nan 0.000 0.474 159 Q N 1.138 120.718 119.800 -0.367 0.000 2.288 159 Q HA 0.161 4.488 4.340 -0.021 0.000 0.258 159 Q C -1.616 174.124 176.000 -0.435 0.000 0.957 159 Q CA -0.079 55.568 55.803 -0.259 0.000 0.919 159 Q CB 0.410 29.081 28.738 -0.112 0.000 1.185 159 Q HN 0.353 nan 8.270 nan 0.000 0.408 160 Y N 1.010 121.349 120.300 0.066 0.000 2.509 160 Y HA 0.666 5.204 4.550 -0.019 0.000 0.341 160 Y C -0.132 175.836 175.900 0.114 0.000 1.038 160 Y CA -1.039 57.115 58.100 0.090 0.000 1.089 160 Y CB 2.043 40.561 38.460 0.096 0.000 1.241 160 Y HN 0.654 nan 8.280 nan 0.000 0.468 161 A N 2.246 125.246 122.820 0.299 0.000 2.304 161 A HA 0.508 4.816 4.320 -0.021 0.000 0.314 161 A C -1.735 176.065 177.584 0.361 0.000 1.187 161 A CA -0.576 51.630 52.037 0.281 0.000 0.810 161 A CB 0.282 19.405 19.000 0.206 0.000 1.183 161 A HN 0.887 nan 8.150 nan 0.000 0.487 162 W N 2.120 123.514 121.300 0.158 0.000 2.496 162 W HA 0.653 5.306 4.660 -0.012 0.000 0.327 162 W C -0.218 176.424 176.519 0.205 0.000 1.086 162 W CA -0.215 57.235 57.345 0.176 0.000 1.222 162 W CB 0.966 30.465 29.460 0.064 0.000 1.304 162 W HN 0.754 nan 8.180 nan 0.000 0.547 163 E N 3.680 123.857 120.200 -0.038 0.000 2.352 163 E HA 0.452 4.789 4.350 -0.021 0.000 0.280 163 E C -1.823 174.536 176.600 -0.403 0.000 0.930 163 E CA -0.630 55.764 56.400 -0.010 0.000 0.765 163 E CB 2.128 31.892 29.700 0.107 0.000 1.219 163 E HN 0.255 nan 8.360 nan 0.000 0.434 164 S N 1.557 117.180 115.700 -0.129 0.000 2.546 164 S HA 0.351 4.809 4.470 -0.021 0.000 0.272 164 S C -0.757 174.040 174.600 0.329 0.000 1.140 164 S CA -0.541 57.702 58.200 0.072 0.000 0.920 164 S CB 1.693 64.999 63.200 0.176 0.000 1.083 164 S HN 0.369 nan 8.310 nan 0.000 0.476 165 S N 2.817 118.657 115.700 0.234 0.000 2.583 165 S HA 0.603 5.060 4.470 -0.021 0.000 0.239 165 S C 0.880 175.597 174.600 0.195 0.000 0.966 165 S CA 0.262 58.611 58.200 0.248 0.000 0.973 165 S CB -0.393 62.887 63.200 0.134 0.000 0.794 165 S HN 1.475 nan 8.310 nan 0.000 0.463 166 A N 1.193 124.109 122.820 0.160 0.000 5.570 166 A HA 0.093 4.400 4.320 -0.021 0.000 0.277 166 A C 1.464 179.115 177.584 0.112 0.000 2.110 166 A CA 0.487 52.536 52.037 0.020 0.000 0.715 166 A CB -1.911 16.972 19.000 -0.195 0.000 1.145 166 A HN 1.730 nan 8.150 nan 0.000 0.356 167 G N -1.878 106.954 108.800 0.054 0.000 2.175 167 G HA2 0.304 4.252 3.960 -0.021 0.000 0.265 167 G HA3 0.304 4.252 3.960 -0.021 0.000 0.265 167 G C 1.399 176.362 174.900 0.105 0.000 0.979 167 G CA 1.224 46.363 45.100 0.065 0.000 0.663 167 G HN 3.182 nan 8.290 nan 0.000 0.533 168 G N -2.617 106.306 108.800 0.206 0.000 2.179 168 G HA2 0.087 4.035 3.960 -0.021 0.000 0.220 168 G HA3 0.087 4.035 3.960 -0.021 0.000 0.220 168 G C 0.206 175.313 174.900 0.346 0.000 0.990 168 G CA 0.643 45.929 45.100 0.310 0.000 0.646 168 G HN 1.755 nan 8.290 nan 0.000 0.517 169 S N -0.522 115.314 115.700 0.227 0.000 2.599 169 S HA 0.898 5.355 4.470 -0.021 0.000 0.287 169 S C -0.649 173.879 174.600 -0.120 0.000 1.105 169 S CA -0.266 57.892 58.200 -0.071 0.000 0.899 169 S CB 1.963 65.101 63.200 -0.102 0.000 1.100 169 S HN 1.229 nan 8.310 nan 0.000 0.482 170 F N -0.610 119.050 119.950 -0.484 0.000 2.629 170 F HA 0.878 5.396 4.527 -0.016 0.000 0.316 170 F C -0.256 175.346 175.800 -0.330 0.000 1.081 170 F CA -0.897 56.763 58.000 -0.566 0.000 0.954 170 F CB 0.984 39.349 39.000 -1.059 0.000 1.337 170 F HN 0.543 nan 8.300 nan 0.000 0.474 171 T N -0.358 114.113 114.554 -0.139 0.000 2.912 171 T HA 0.823 5.161 4.350 -0.021 0.000 0.288 171 T C -1.300 173.483 174.700 0.139 0.000 1.030 171 T CA -0.812 61.273 62.100 -0.024 0.000 1.020 171 T CB 1.693 70.543 68.868 -0.030 0.000 1.056 171 T HN 0.733 nan 8.240 nan 0.000 0.480 172 V N 2.539 122.609 119.914 0.259 0.000 2.709 172 V HA 0.787 4.894 4.120 -0.021 0.000 0.308 172 V C -0.275 175.972 176.094 0.255 0.000 1.062 172 V CA -1.006 61.477 62.300 0.305 0.000 0.901 172 V CB 1.800 33.830 31.823 0.345 0.000 1.003 172 V HN 1.175 nan 8.190 nan 0.000 0.425 173 R N 1.231 121.889 120.500 0.264 0.000 2.707 173 R HA 0.616 4.944 4.340 -0.021 0.000 0.272 173 R C -0.933 175.537 176.300 0.284 0.000 1.011 173 R CA -0.680 55.558 56.100 0.229 0.000 0.893 173 R CB 1.614 31.999 30.300 0.142 0.000 1.233 173 R HN 0.466 nan 8.270 nan 0.000 0.464 174 T N 1.668 116.352 114.554 0.216 0.000 2.902 174 T HA -0.032 4.305 4.350 -0.021 0.000 0.301 174 T C -0.353 174.353 174.700 0.011 0.000 1.012 174 T CA 0.482 62.603 62.100 0.034 0.000 1.151 174 T CB 0.367 69.222 68.868 -0.022 0.000 0.946 174 T HN 0.462 nan 8.240 nan 0.000 0.542 175 D N 2.233 122.607 120.400 -0.044 0.000 2.316 175 D HA 0.150 4.777 4.640 -0.021 0.000 0.245 175 D C 1.190 177.479 176.300 -0.018 0.000 1.171 175 D CA -0.426 53.576 54.000 0.003 0.000 0.856 175 D CB 0.752 41.564 40.800 0.020 0.000 1.090 175 D HN 0.550 nan 8.370 nan 0.000 0.476 176 T N 0.591 115.147 114.554 0.003 0.000 3.163 176 T HA 0.359 4.696 4.350 -0.021 0.000 0.252 176 T C 1.079 175.782 174.700 0.004 0.000 1.056 176 T CA -0.305 61.793 62.100 -0.002 0.000 0.947 176 T CB 0.180 69.050 68.868 0.004 0.000 1.016 176 T HN 0.246 nan 8.240 nan 0.000 0.554 177 G N 0.764 109.571 108.800 0.012 0.000 2.485 177 G HA2 0.306 4.253 3.960 -0.021 0.000 0.260 177 G HA3 0.306 4.253 3.960 -0.021 0.000 0.260 177 G C -0.487 174.416 174.900 0.005 0.000 1.459 177 G CA -0.858 44.251 45.100 0.015 0.000 1.060 177 G HN 0.520 nan 8.290 nan 0.000 0.546 178 E N 0.832 121.035 120.200 0.006 0.000 2.493 178 E HA 0.113 4.450 4.350 -0.021 0.000 0.255 178 E C -2.030 174.567 176.600 -0.005 0.000 0.999 178 E CA -1.156 55.243 56.400 -0.002 0.000 0.934 178 E CB 0.368 30.066 29.700 -0.003 0.000 0.940 178 E HN -0.008 nan 8.360 nan 0.000 0.473 179 P HA 0.038 nan 4.420 nan 0.000 0.271 179 P C -0.741 176.551 177.300 -0.013 0.000 1.216 179 P CA 0.474 63.565 63.100 -0.015 0.000 0.771 179 P CB 0.620 32.309 31.700 -0.018 0.000 0.864 180 M N 1.252 120.844 119.600 -0.012 0.000 2.537 180 M HA 0.380 4.848 4.480 -0.021 0.000 0.324 180 M C 1.668 177.958 176.300 -0.017 0.000 1.187 180 M CA -0.442 54.852 55.300 -0.011 0.000 0.993 180 M CB 1.698 34.295 32.600 -0.005 0.000 1.666 180 M HN 0.397 nan 8.290 nan 0.000 0.461 181 G N 1.016 109.803 108.800 -0.021 0.000 2.434 181 G HA2 -0.022 3.926 3.960 -0.021 0.000 0.214 181 G HA3 -0.022 3.926 3.960 -0.021 0.000 0.214 181 G C 0.467 175.345 174.900 -0.036 0.000 1.202 181 G CA 0.520 45.603 45.100 -0.029 0.000 0.788 181 G HN 0.639 nan 8.290 nan 0.000 0.539 182 R N -1.695 118.778 120.500 -0.044 0.000 2.633 182 R HA 0.500 4.828 4.340 -0.021 0.000 0.255 182 R C -0.544 175.722 176.300 -0.057 0.000 1.106 182 R CA 0.319 56.385 56.100 -0.057 0.000 0.959 182 R CB 0.668 30.914 30.300 -0.090 0.000 1.259 182 R HN 0.922 nan 8.270 nan 0.000 0.453 183 G N 0.902 109.674 108.800 -0.046 0.000 2.302 183 G HA2 0.077 4.025 3.960 -0.021 0.000 0.276 183 G HA3 0.077 4.025 3.960 -0.021 0.000 0.276 183 G C -1.572 173.317 174.900 -0.018 0.000 1.316 183 G CA -0.393 44.680 45.100 -0.045 0.000 0.988 183 G HN 0.568 nan 8.290 nan 0.000 0.479 184 T N 0.353 114.895 114.554 -0.019 0.000 2.916 184 T HA 0.630 4.967 4.350 -0.021 0.000 0.298 184 T C -0.705 173.995 174.700 0.001 0.000 1.031 184 T CA -0.553 61.540 62.100 -0.013 0.000 0.993 184 T CB 1.919 70.762 68.868 -0.042 0.000 1.045 184 T HN 0.741 nan 8.240 nan 0.000 0.454 185 K N 2.723 123.132 120.400 0.016 0.000 2.413 185 K HA 0.669 4.977 4.320 -0.021 0.000 0.257 185 K C -1.424 175.200 176.600 0.040 0.000 0.946 185 K CA -0.616 55.687 56.287 0.026 0.000 0.823 185 K CB 1.125 33.642 32.500 0.028 0.000 1.109 185 K HN 0.361 nan 8.250 nan 0.000 0.427 186 V N 6.190 126.127 119.914 0.039 0.000 2.398 186 V HA 0.427 4.535 4.120 -0.021 0.000 0.286 186 V C -0.243 175.875 176.094 0.040 0.000 1.026 186 V CA -0.766 61.570 62.300 0.059 0.000 0.868 186 V CB 1.258 33.119 31.823 0.063 0.000 0.982 186 V HN 0.690 nan 8.190 nan 0.000 0.443 187 I N 5.962 126.560 120.570 0.048 0.000 2.354 187 I HA 0.393 4.551 4.170 -0.021 0.000 0.286 187 I C -0.435 175.638 176.117 -0.074 0.000 1.007 187 I CA -0.202 61.076 61.300 -0.036 0.000 1.167 187 I CB 1.279 39.253 38.000 -0.043 0.000 1.320 187 I HN 0.359 nan 8.210 nan 0.000 0.458 188 L N 5.980 127.125 121.223 -0.130 0.000 2.257 188 L HA 0.365 4.693 4.340 -0.021 0.000 0.290 188 L C -0.003 176.745 176.870 -0.205 0.000 1.044 188 L CA -0.561 54.191 54.840 -0.147 0.000 0.810 188 L CB 0.165 42.120 42.059 -0.173 0.000 1.193 188 L HN 0.511 nan 8.230 nan 0.000 0.425 189 H N 5.483 124.529 119.070 -0.041 0.000 2.911 189 H HA 0.278 4.820 4.556 -0.022 0.000 0.273 189 H C -0.118 175.185 175.328 -0.041 0.000 1.157 189 H CA -0.413 55.626 56.048 -0.014 0.000 1.402 189 H CB 0.779 30.551 29.762 0.017 0.000 1.463 189 H HN 0.435 nan 8.280 nan 0.000 0.475 190 L N 3.301 124.537 121.223 0.021 0.000 2.416 190 L HA 0.099 4.426 4.340 -0.021 0.000 0.272 190 L C 0.964 177.850 176.870 0.026 0.000 1.161 190 L CA -0.189 54.643 54.840 -0.013 0.000 0.845 190 L CB 0.613 42.667 42.059 -0.008 0.000 1.119 190 L HN 0.380 nan 8.230 nan 0.000 0.464 191 K N 1.892 122.300 120.400 0.013 0.000 2.440 191 K HA -0.071 4.236 4.320 -0.021 0.000 0.270 191 K C 1.212 177.836 176.600 0.039 0.000 0.980 191 K CA 0.055 56.362 56.287 0.034 0.000 0.953 191 K CB 0.566 33.087 32.500 0.036 0.000 0.925 191 K HN 0.683 nan 8.250 nan 0.000 0.497 192 E N 1.508 121.733 120.200 0.042 0.000 2.160 192 E HA -0.250 4.087 4.350 -0.021 0.000 0.195 192 E C 0.567 177.188 176.600 0.036 0.000 0.991 192 E CA 1.822 58.244 56.400 0.037 0.000 0.810 192 E CB -0.041 29.680 29.700 0.035 0.000 0.742 192 E HN 0.652 nan 8.360 nan 0.000 0.466 193 D N -0.080 120.347 120.400 0.044 0.000 2.328 193 D HA -0.063 4.564 4.640 -0.021 0.000 0.221 193 D C 0.902 177.234 176.300 0.053 0.000 1.072 193 D CA 0.130 54.158 54.000 0.048 0.000 0.850 193 D CB 0.168 41.006 40.800 0.063 0.000 0.922 193 D HN 0.128 nan 8.370 nan 0.000 0.516 194 Q N 0.158 119.993 119.800 0.059 0.000 2.157 194 Q HA 0.096 4.424 4.340 -0.021 0.000 0.229 194 Q C 1.064 177.107 176.000 0.072 0.000 0.827 194 Q CA 0.239 56.102 55.803 0.101 0.000 1.055 194 Q CB 0.649 29.466 28.738 0.131 0.000 1.157 194 Q HN 0.473 nan 8.270 nan 0.000 0.482 195 T N -2.345 112.218 114.554 0.016 0.000 3.113 195 T HA -0.113 4.224 4.350 -0.021 0.000 0.263 195 T C 1.455 176.126 174.700 -0.048 0.000 1.143 195 T CA 0.893 62.997 62.100 0.006 0.000 1.090 195 T CB -0.020 68.853 68.868 0.008 0.000 0.922 195 T HN 0.496 nan 8.240 nan 0.000 0.521 196 E N 0.371 120.471 120.200 -0.168 0.000 2.265 196 E HA -0.208 4.129 4.350 -0.021 0.000 0.196 196 E C 0.906 177.331 176.600 -0.292 0.000 0.996 196 E CA 0.885 57.120 56.400 -0.274 0.000 0.832 196 E CB -0.722 28.729 29.700 -0.414 0.000 0.756 196 E HN 0.654 nan 8.360 nan 0.000 0.491 197 Y N 0.851 121.201 120.300 0.083 0.000 2.578 197 Y HA 0.134 4.674 4.550 -0.017 0.000 0.297 197 Y C 1.627 177.584 175.900 0.094 0.000 1.176 197 Y CA 0.368 58.546 58.100 0.130 0.000 1.315 197 Y CB -0.042 38.562 38.460 0.241 0.000 1.031 197 Y HN 0.053 nan 8.280 nan 0.000 0.524 198 L N -0.851 120.447 121.223 0.124 0.000 2.554 198 L HA 0.096 4.423 4.340 -0.021 0.000 0.225 198 L C 0.540 177.442 176.870 0.054 0.000 1.104 198 L CA 0.119 55.010 54.840 0.084 0.000 0.866 198 L CB 0.070 42.162 42.059 0.054 0.000 1.047 198 L HN -0.044 nan 8.230 nan 0.000 0.468 199 E N 1.140 121.359 120.200 0.032 0.000 2.259 199 E HA -0.039 4.298 4.350 -0.021 0.000 0.281 199 E C 0.673 177.288 176.600 0.025 0.000 1.037 199 E CA 0.075 56.483 56.400 0.013 0.000 0.854 199 E CB 1.591 31.281 29.700 -0.017 0.000 1.051 199 E HN 0.176 nan 8.360 nan 0.000 0.409 200 E N 4.346 124.556 120.200 0.018 0.000 2.097 200 E HA -0.278 4.060 4.350 -0.021 0.000 0.196 200 E C 1.769 178.373 176.600 0.006 0.000 1.000 200 E CA 1.198 57.606 56.400 0.012 0.000 0.804 200 E CB 0.160 29.861 29.700 0.002 0.000 0.740 200 E HN 0.383 nan 8.360 nan 0.000 0.454 201 R N 0.180 120.680 120.500 -0.000 0.000 2.081 201 R HA -0.172 4.155 4.340 -0.021 0.000 0.235 201 R C 2.543 178.845 176.300 0.003 0.000 1.131 201 R CA 1.679 57.776 56.100 -0.005 0.000 0.960 201 R CB -0.149 30.146 30.300 -0.010 0.000 0.856 201 R HN -0.005 nan 8.270 nan 0.000 0.436 202 R N 0.843 121.347 120.500 0.008 0.000 2.075 202 R HA -0.034 4.294 4.340 -0.021 0.000 0.232 202 R C 2.079 178.425 176.300 0.077 0.000 1.126 202 R CA 1.605 57.720 56.100 0.025 0.000 0.963 202 R CB -0.537 29.748 30.300 -0.026 0.000 0.858 202 R HN 0.307 nan 8.270 nan 0.000 0.435 203 I N 0.604 121.224 120.570 0.083 0.000 2.179 203 I HA -0.298 3.859 4.170 -0.021 0.000 0.242 203 I C 2.193 178.328 176.117 0.029 0.000 1.088 203 I CA 1.580 62.929 61.300 0.082 0.000 1.357 203 I CB -0.290 37.754 38.000 0.074 0.000 1.051 203 I HN 0.172 nan 8.210 nan 0.000 0.409 204 K N 0.410 120.815 120.400 0.008 0.000 2.063 204 K HA -0.258 4.050 4.320 -0.021 0.000 0.208 204 K C 2.097 178.684 176.600 -0.022 0.000 1.048 204 K CA 1.642 57.919 56.287 -0.018 0.000 0.928 204 K CB -0.236 32.249 32.500 -0.025 0.000 0.713 204 K HN 0.379 nan 8.250 nan 0.000 0.442 205 E N 1.426 121.622 120.200 -0.006 0.000 2.058 205 E HA -0.208 4.130 4.350 -0.021 0.000 0.194 205 E C 2.076 178.664 176.600 -0.019 0.000 0.997 205 E CA 1.493 57.885 56.400 -0.014 0.000 0.801 205 E CB -0.103 29.599 29.700 0.004 0.000 0.746 205 E HN 0.446 nan 8.360 nan 0.000 0.450 206 I N -1.822 118.766 120.570 0.029 0.000 2.500 206 I HA -0.104 4.053 4.170 -0.021 0.000 0.252 206 I C 2.075 178.200 176.117 0.014 0.000 1.142 206 I CA 0.516 61.853 61.300 0.062 0.000 1.451 206 I CB -0.186 37.894 38.000 0.134 0.000 1.093 206 I HN -0.068 nan 8.210 nan 0.000 0.430 207 V N 1.967 121.866 119.914 -0.026 0.000 2.358 207 V HA -0.249 3.858 4.120 -0.021 0.000 0.246 207 V C 2.744 178.784 176.094 -0.090 0.000 1.047 207 V CA 2.330 64.599 62.300 -0.052 0.000 1.035 207 V CB -0.851 30.940 31.823 -0.053 0.000 0.658 207 V HN 0.411 nan 8.190 nan 0.000 0.452 208 K N 1.010 121.349 120.400 -0.101 0.000 2.032 208 K HA -0.212 4.096 4.320 -0.021 0.000 0.209 208 K C 2.174 178.656 176.600 -0.196 0.000 1.048 208 K CA 1.887 58.090 56.287 -0.139 0.000 0.927 208 K CB -0.414 32.020 32.500 -0.110 0.000 0.712 208 K HN 0.383 nan 8.250 nan 0.000 0.441 209 K N -1.311 118.950 120.400 -0.232 0.000 2.097 209 K HA -0.127 4.180 4.320 -0.021 0.000 0.205 209 K C 1.309 177.622 176.600 -0.478 0.000 1.050 209 K CA 1.434 57.480 56.287 -0.402 0.000 0.938 209 K CB 0.021 32.173 32.500 -0.580 0.000 0.718 209 K HN 0.359 nan 8.250 nan 0.000 0.442 210 H N -2.072 116.944 119.070 -0.091 0.000 3.058 210 H HA 0.244 4.788 4.556 -0.019 0.000 0.258 210 H C 0.226 175.503 175.328 -0.086 0.000 1.015 210 H CA 0.150 56.152 56.048 -0.076 0.000 1.210 210 H CB 1.317 31.032 29.762 -0.079 0.000 1.481 210 H HN -0.016 nan 8.280 nan 0.000 0.492 211 S N 1.666 117.349 115.700 -0.028 0.000 2.751 211 S HA 0.031 4.488 4.470 -0.021 0.000 0.247 211 S C 1.553 176.075 174.600 -0.130 0.000 1.103 211 S CA -0.348 57.824 58.200 -0.045 0.000 1.090 211 S CB 0.634 63.816 63.200 -0.030 0.000 0.928 211 S HN 0.470 nan 8.310 nan 0.000 0.502 212 Q N 0.415 120.036 119.800 -0.300 0.000 2.398 212 Q HA 0.129 4.456 4.340 -0.021 0.000 0.204 212 Q C 0.042 175.769 176.000 -0.456 0.000 0.932 212 Q CA 0.868 56.407 55.803 -0.439 0.000 0.916 212 Q CB -0.407 27.960 28.738 -0.619 0.000 1.024 212 Q HN 0.589 nan 8.270 nan 0.000 0.504 213 F N 1.573 121.515 119.950 -0.013 0.000 2.916 213 F HA 0.370 4.883 4.527 -0.024 0.000 0.294 213 F C 0.023 175.811 175.800 -0.020 0.000 1.189 213 F CA -0.867 57.122 58.000 -0.019 0.000 1.369 213 F CB 0.449 39.439 39.000 -0.017 0.000 0.961 213 F HN -0.040 nan 8.300 nan 0.000 0.508 214 I N 1.003 121.622 120.570 0.081 0.000 2.395 214 I HA 0.148 4.305 4.170 -0.021 0.000 0.289 214 I C 1.453 177.570 176.117 0.000 0.000 1.023 214 I CA -0.127 61.217 61.300 0.073 0.000 1.350 214 I CB 1.053 39.100 38.000 0.080 0.000 1.409 214 I HN 0.281 nan 8.210 nan 0.000 0.507 215 G N 6.430 115.162 108.800 -0.114 0.000 3.379 215 G HA2 0.095 4.042 3.960 -0.021 0.000 0.253 215 G HA3 0.095 4.042 3.960 -0.021 0.000 0.253 215 G C -0.267 174.169 174.900 -0.774 0.000 1.262 215 G CA 0.213 45.078 45.100 -0.392 0.000 0.959 215 G HN 0.482 nan 8.290 nan 0.000 0.524 216 Y N -0.560 119.759 120.300 0.031 0.000 2.534 216 Y HA 0.411 4.946 4.550 -0.025 0.000 0.345 216 Y C -2.206 173.716 175.900 0.036 0.000 1.031 216 Y CA -2.737 55.384 58.100 0.035 0.000 1.022 216 Y CB 2.007 40.493 38.460 0.043 0.000 1.292 216 Y HN -0.110 nan 8.280 nan 0.000 0.459 217 P HA 0.294 nan 4.420 nan 0.000 0.271 217 P C -0.730 176.630 177.300 0.100 0.000 1.216 217 P CA 0.256 63.422 63.100 0.109 0.000 0.776 217 P CB 1.164 32.925 31.700 0.103 0.000 0.881 218 I N 1.690 122.277 120.570 0.029 0.000 2.474 218 I HA 0.316 4.473 4.170 -0.021 0.000 0.294 218 I C 0.173 176.246 176.117 -0.072 0.000 1.005 218 I CA -0.351 60.948 61.300 -0.002 0.000 1.113 218 I CB 2.116 40.114 38.000 -0.003 0.000 1.289 218 I HN 0.174 nan 8.210 nan 0.000 0.436 219 T N 6.439 120.923 114.554 -0.117 0.000 2.824 219 T HA 0.455 4.792 4.350 -0.021 0.000 0.282 219 T C -0.717 173.817 174.700 -0.276 0.000 0.993 219 T CA -0.415 61.520 62.100 -0.274 0.000 0.967 219 T CB 1.668 70.280 68.868 -0.427 0.000 0.960 219 T HN 0.252 nan 8.240 nan 0.000 0.441 220 L N 4.159 125.197 121.223 -0.310 0.000 2.257 220 L HA 0.614 4.941 4.340 -0.021 0.000 0.290 220 L C -1.450 175.225 176.870 -0.326 0.000 1.044 220 L CA -0.444 54.284 54.840 -0.186 0.000 0.810 220 L CB -0.183 41.815 42.059 -0.102 0.000 1.193 220 L HN 0.511 nan 8.230 nan 0.000 0.425 221 F N 5.130 125.065 119.950 -0.025 0.000 2.391 221 F HA 0.502 5.016 4.527 -0.022 0.000 0.359 221 F C 0.069 175.863 175.800 -0.009 0.000 1.122 221 F CA -0.491 57.497 58.000 -0.020 0.000 1.120 221 F CB 1.432 40.418 39.000 -0.024 0.000 1.142 221 F HN 0.128 nan 8.300 nan 0.000 0.483 222 V N 2.977 122.959 119.914 0.113 0.000 2.409 222 V HA 0.271 4.378 4.120 -0.021 0.000 0.291 222 V C -0.158 175.979 176.094 0.073 0.000 1.020 222 V CA -0.940 61.403 62.300 0.071 0.000 0.848 222 V CB 1.556 33.394 31.823 0.026 0.000 0.990 222 V HN 0.602 nan 8.190 nan 0.000 0.430 223 E N 4.358 124.596 120.200 0.063 0.000 2.360 223 E HA 0.138 4.476 4.350 -0.021 0.000 0.269 223 E C 0.222 176.844 176.600 0.035 0.000 1.022 223 E CA -0.204 56.226 56.400 0.050 0.000 0.887 223 E CB 0.627 30.351 29.700 0.040 0.000 0.990 223 E HN 0.590 nan 8.360 nan 0.000 0.426 224 K N 2.947 123.365 120.400 0.031 0.000 2.491 224 K HA 0.015 4.322 4.320 -0.021 0.000 0.279 224 K C 0.244 176.855 176.600 0.018 0.000 1.026 224 K CA 0.452 56.752 56.287 0.022 0.000 1.070 224 K CB 0.000 32.512 32.500 0.020 0.000 0.887 224 K HN 0.637 nan 8.250 nan 0.000 0.481 225 E N 0.000 120.209 120.200 0.015 0.000 2.725 225 E HA 0.000 4.337 4.350 -0.021 0.000 0.291 225 E CA 0.000 56.408 56.400 0.013 0.000 0.976 225 E CB 0.000 29.706 29.700 0.009 0.000 0.812 225 E HN 0.000 nan 8.360 nan 0.000 0.440