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 3lpm_1_B DATA FIRST_RESID 5 DATA SEQUENCE KLKLIGDERL DYLLAENLRI IQSPSVFSFS IDAVLLAKFS YLPIRKGKII DATA SEQUENCE DLCSGNGIIP LLLSTRTKAK IVGVEIQERL ADXAKRSVAY NQLEDQIEII DATA SEQUENCE EYDLKKITDL IPKERADIVT CNPPXXXXXX XXXXXXXXXX XXXXXXXXCT DATA SEQUENCE LEDTIRVAAS LLKQGGKANF VHRPERLLDI IDIXRKYRLE PKRIQFVHPR DATA SEQUENCE SDREANTVLV EGIKDGKPGV KYVPPVIVYD ELGEYTPVIK EILYG 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.636 176.600 0.061 0.000 0.988 5 K CA 0.000 56.309 56.287 0.038 0.000 0.838 5 K CB 0.000 32.520 32.500 0.033 0.000 1.064 6 L N 2.261 123.533 121.223 0.082 0.000 2.334 6 L HA 0.540 4.880 4.340 -0.001 0.000 0.276 6 L C -0.922 175.973 176.870 0.042 0.000 1.014 6 L CA -0.160 54.735 54.840 0.091 0.000 0.815 6 L CB 1.596 43.739 42.059 0.140 0.000 1.268 6 L HN -0.074 nan 8.230 nan 0.000 0.428 7 K N 4.541 124.959 120.400 0.030 0.000 2.414 7 K HA 0.520 4.839 4.320 -0.001 0.000 0.251 7 K C -1.233 175.368 176.600 0.002 0.000 1.037 7 K CA -0.113 56.182 56.287 0.014 0.000 0.980 7 K CB 0.327 32.835 32.500 0.014 0.000 1.280 7 K HN 0.633 nan 8.250 nan 0.000 0.451 8 L N 4.442 125.662 121.223 -0.006 0.000 2.350 8 L HA 0.444 4.784 4.340 -0.001 0.000 0.275 8 L C -0.297 176.569 176.870 -0.007 0.000 1.099 8 L CA -0.745 54.086 54.840 -0.015 0.000 0.808 8 L CB 0.837 42.882 42.059 -0.025 0.000 1.149 8 L HN 0.458 nan 8.230 nan 0.000 0.442 9 I N 2.413 122.980 120.570 -0.006 0.000 2.411 9 I HA 0.470 4.639 4.170 -0.001 0.000 0.284 9 I C 0.769 176.886 176.117 0.001 0.000 1.012 9 I CA 0.176 61.476 61.300 -0.001 0.000 1.119 9 I CB 1.279 39.280 38.000 0.001 0.000 1.261 9 I HN 0.813 nan 8.210 nan 0.000 0.448 10 G N 4.984 113.785 108.800 0.002 0.000 2.675 10 G HA2 -0.432 3.528 3.960 -0.001 0.000 0.312 10 G HA3 -0.432 3.528 3.960 -0.001 0.000 0.312 10 G C 0.962 175.864 174.900 0.003 0.000 1.186 10 G CA 0.820 45.922 45.100 0.003 0.000 0.965 10 G HN 0.595 nan 8.290 nan 0.000 0.548 11 D N 2.203 122.606 120.400 0.006 0.000 2.350 11 D HA 0.105 4.745 4.640 -0.001 0.000 0.216 11 D C 1.170 177.473 176.300 0.006 0.000 0.968 11 D CA 1.058 55.062 54.000 0.007 0.000 0.894 11 D CB -0.105 40.702 40.800 0.011 0.000 0.909 11 D HN 0.613 nan 8.370 nan 0.000 0.520 12 E N 0.515 120.717 120.200 0.003 0.000 2.354 12 E HA 0.175 4.525 4.350 -0.001 0.000 0.269 12 E C 0.478 177.071 176.600 -0.013 0.000 1.036 12 E CA -0.230 56.170 56.400 -0.001 0.000 0.876 12 E CB 0.933 30.629 29.700 -0.006 0.000 1.009 12 E HN 0.169 nan 8.360 nan 0.000 0.416 13 R N 2.576 123.066 120.500 -0.017 0.000 2.808 13 R HA 0.431 4.771 4.340 -0.001 0.000 0.272 13 R C -1.553 174.706 176.300 -0.068 0.000 0.995 13 R CA -0.981 55.099 56.100 -0.033 0.000 0.917 13 R CB 0.712 31.004 30.300 -0.014 0.000 1.217 13 R HN 0.425 nan 8.270 nan 0.000 0.471 14 L N 2.766 123.918 121.223 -0.119 0.000 2.272 14 L HA 0.339 4.679 4.340 -0.001 0.000 0.284 14 L C -0.833 175.890 176.870 -0.245 0.000 1.045 14 L CA -0.104 54.607 54.840 -0.214 0.000 0.842 14 L CB 0.661 42.528 42.059 -0.319 0.000 1.224 14 L HN 0.577 nan 8.230 nan 0.000 0.430 15 D N 2.882 123.191 120.400 -0.150 0.000 2.447 15 D HA 0.249 4.889 4.640 -0.001 0.000 0.265 15 D C -1.027 175.168 176.300 -0.176 0.000 1.250 15 D CA 0.347 54.315 54.000 -0.053 0.000 1.046 15 D CB 0.530 41.399 40.800 0.115 0.000 1.095 15 D HN 0.309 nan 8.370 nan 0.000 0.555 16 Y N -0.415 119.954 120.300 0.115 0.000 2.376 16 Y HA 0.380 4.930 4.550 -0.001 0.000 0.340 16 Y C -0.115 175.876 175.900 0.153 0.000 0.965 16 Y CA -0.723 57.444 58.100 0.112 0.000 1.078 16 Y CB 1.252 39.770 38.460 0.096 0.000 1.193 16 Y HN -0.027 nan 8.280 nan 0.000 0.452 17 L N 5.123 126.483 121.223 0.228 0.000 2.315 17 L HA 0.243 4.583 4.340 -0.001 0.000 0.278 17 L C 0.876 177.840 176.870 0.157 0.000 1.088 17 L CA 0.024 54.944 54.840 0.135 0.000 0.899 17 L CB 0.384 42.446 42.059 0.005 0.000 1.277 17 L HN 0.817 nan 8.230 nan 0.000 0.431 18 L N 2.118 123.457 121.223 0.193 0.000 2.072 18 L HA -0.135 4.205 4.340 -0.001 0.000 0.205 18 L C 2.673 179.614 176.870 0.119 0.000 1.079 18 L CA 1.327 56.271 54.840 0.173 0.000 0.752 18 L CB -0.181 42.004 42.059 0.209 0.000 0.906 18 L HN 0.777 nan 8.230 nan 0.000 0.436 19 A N 0.075 122.952 122.820 0.095 0.000 2.019 19 A HA -0.161 4.159 4.320 -0.001 0.000 0.219 19 A C 1.874 179.477 177.584 0.033 0.000 1.164 19 A CA 1.617 53.684 52.037 0.050 0.000 0.644 19 A CB -0.247 18.759 19.000 0.010 0.000 0.805 19 A HN 0.534 nan 8.150 nan 0.000 0.449 20 E N -1.033 119.187 120.200 0.033 0.000 2.498 20 E HA 0.080 4.430 4.350 -0.001 0.000 0.203 20 E C -0.339 176.286 176.600 0.042 0.000 1.013 20 E CA 0.085 56.497 56.400 0.020 0.000 0.927 20 E CB -0.822 28.873 29.700 -0.008 0.000 1.012 20 E HN 0.547 nan 8.360 nan 0.000 0.482 21 N N 0.644 119.388 118.700 0.073 0.000 2.725 21 N HA -0.172 4.568 4.740 -0.001 0.000 0.251 21 N C -1.211 174.359 175.510 0.100 0.000 1.031 21 N CA 0.547 53.654 53.050 0.095 0.000 0.720 21 N CB -1.050 37.478 38.487 0.069 0.000 0.930 21 N HN 0.248 nan 8.380 nan 0.000 0.543 22 L N -0.851 120.436 121.223 0.107 0.000 2.303 22 L HA 0.667 5.007 4.340 -0.001 0.000 0.256 22 L C 0.172 177.096 176.870 0.089 0.000 1.034 22 L CA -1.065 53.832 54.840 0.094 0.000 0.832 22 L CB 1.742 43.830 42.059 0.049 0.000 1.403 22 L HN -0.033 nan 8.230 nan 0.000 0.419 23 R N 1.262 121.799 120.500 0.061 0.000 2.740 23 R HA 0.663 5.003 4.340 -0.001 0.000 0.282 23 R C -1.353 174.905 176.300 -0.071 0.000 0.969 23 R CA -0.677 55.380 56.100 -0.072 0.000 0.918 23 R CB 2.797 32.969 30.300 -0.212 0.000 1.175 23 R HN 0.564 nan 8.270 nan 0.000 0.464 24 I N 2.542 123.064 120.570 -0.080 0.000 2.533 24 I HA 0.391 4.561 4.170 -0.001 0.000 0.290 24 I C -0.593 175.498 176.117 -0.043 0.000 1.056 24 I CA -0.973 60.310 61.300 -0.027 0.000 1.057 24 I CB 1.688 39.723 38.000 0.057 0.000 1.240 24 I HN 0.531 nan 8.210 nan 0.000 0.423 25 I N 7.009 127.545 120.570 -0.056 0.000 2.533 25 I HA 0.205 4.375 4.170 -0.001 0.000 0.284 25 I C -0.074 176.063 176.117 0.033 0.000 1.109 25 I CA 0.440 61.713 61.300 -0.045 0.000 1.412 25 I CB 0.809 38.775 38.000 -0.058 0.000 1.396 25 I HN 0.596 nan 8.210 nan 0.000 0.543 26 Q N 3.894 123.720 119.800 0.043 0.000 2.456 26 Q HA 0.576 4.915 4.340 -0.001 0.000 0.284 26 Q C -1.371 174.668 176.000 0.066 0.000 1.061 26 Q CA -0.633 55.230 55.803 0.100 0.000 0.799 26 Q CB 2.395 31.202 28.738 0.115 0.000 1.445 26 Q HN 0.621 nan 8.270 nan 0.000 0.411 27 S N 1.793 117.546 115.700 0.087 0.000 2.619 27 S HA 0.479 4.949 4.470 -0.001 0.000 0.280 27 S C -2.247 172.371 174.600 0.031 0.000 1.150 27 S CA -1.529 56.703 58.200 0.053 0.000 0.978 27 S CB 1.249 64.485 63.200 0.060 0.000 1.041 27 S HN 0.562 nan 8.310 nan 0.000 0.485 28 P HA -0.107 nan 4.420 nan 0.000 0.219 28 P C 1.339 178.631 177.300 -0.013 0.000 1.146 28 P CA 1.347 64.438 63.100 -0.016 0.000 0.808 28 P CB 0.000 31.692 31.700 -0.014 0.000 0.779 29 S N -0.899 114.803 115.700 0.005 0.000 2.355 29 S HA -0.023 4.447 4.470 -0.001 0.000 0.216 29 S C 2.076 176.691 174.600 0.024 0.000 1.037 29 S CA 0.843 59.048 58.200 0.009 0.000 0.955 29 S CB -1.435 61.772 63.200 0.012 0.000 0.877 29 S HN -0.030 nan 8.310 nan 0.000 0.488 30 V N 0.021 119.967 119.914 0.053 0.000 2.273 30 V HA 0.303 4.423 4.120 -0.001 0.000 0.242 30 V C 0.693 176.894 176.094 0.179 0.000 1.035 30 V CA 1.286 63.645 62.300 0.097 0.000 1.013 30 V CB -0.711 31.169 31.823 0.096 0.000 0.652 30 V HN 0.596 nan 8.190 nan 0.000 0.452 31 F N -1.041 118.912 119.950 0.005 0.000 2.622 31 F HA 0.608 5.135 4.527 -0.001 0.000 0.318 31 F C -0.668 175.138 175.800 0.011 0.000 1.135 31 F CA -0.227 57.781 58.000 0.012 0.000 1.015 31 F CB 1.899 40.913 39.000 0.023 0.000 1.275 31 F HN -0.182 nan 8.300 nan 0.000 0.457 32 S N 5.109 120.554 115.700 -0.426 0.000 2.571 32 S HA 0.522 4.992 4.470 -0.001 0.000 0.284 32 S C -1.064 173.302 174.600 -0.389 0.000 1.128 32 S CA -0.645 57.415 58.200 -0.232 0.000 0.970 32 S CB 0.832 63.895 63.200 -0.227 0.000 1.039 32 S HN 0.561 nan 8.310 nan 0.000 0.485 33 F N 3.227 123.168 119.950 -0.014 0.000 2.563 33 F HA 0.580 5.106 4.527 -0.001 0.000 0.363 33 F C 0.500 176.269 175.800 -0.051 0.000 1.123 33 F CA -0.664 57.352 58.000 0.028 0.000 1.307 33 F CB 0.126 39.217 39.000 0.150 0.000 1.115 33 F HN 0.407 nan 8.300 nan 0.000 0.592 34 S N 4.930 120.702 115.700 0.120 0.000 2.690 34 S HA 0.412 4.882 4.470 -0.001 0.000 0.291 34 S C 1.004 175.708 174.600 0.173 0.000 1.138 34 S CA -0.934 57.289 58.200 0.038 0.000 1.013 34 S CB 1.375 64.573 63.200 -0.004 0.000 1.053 34 S HN 0.758 nan 8.310 nan 0.000 0.539 35 I N 1.418 122.036 120.570 0.081 0.000 2.194 35 I HA -0.197 3.973 4.170 -0.001 0.000 0.246 35 I C 1.773 177.909 176.117 0.032 0.000 1.093 35 I CA 1.632 62.963 61.300 0.052 0.000 1.355 35 I CB -1.427 36.570 38.000 -0.005 0.000 1.046 35 I HN 0.721 nan 8.210 nan 0.000 0.413 36 D N 0.906 121.318 120.400 0.021 0.000 2.133 36 D HA -0.204 4.435 4.640 -0.001 0.000 0.192 36 D C 2.199 178.498 176.300 -0.003 0.000 1.001 36 D CA 1.784 55.780 54.000 -0.007 0.000 0.844 36 D CB -0.168 40.627 40.800 -0.009 0.000 0.944 36 D HN 0.395 nan 8.370 nan 0.000 0.447 37 A N 0.391 123.238 122.820 0.047 0.000 1.898 37 A HA -0.111 4.209 4.320 -0.001 0.000 0.216 37 A C 2.556 180.131 177.584 -0.015 0.000 1.181 37 A CA 1.235 53.291 52.037 0.032 0.000 0.620 37 A CB -0.631 18.429 19.000 0.100 0.000 0.819 37 A HN 0.161 nan 8.150 nan 0.000 0.442 38 V N 0.203 120.116 119.914 -0.002 0.000 2.343 38 V HA -0.244 3.875 4.120 -0.001 0.000 0.247 38 V C 2.538 178.601 176.094 -0.052 0.000 1.051 38 V CA 1.865 64.130 62.300 -0.058 0.000 1.036 38 V CB -0.817 30.985 31.823 -0.034 0.000 0.654 38 V HN 0.560 nan 8.190 nan 0.000 0.451 39 L N -0.811 120.388 121.223 -0.041 0.000 2.083 39 L HA -0.178 4.161 4.340 -0.001 0.000 0.209 39 L C 2.438 179.301 176.870 -0.012 0.000 1.083 39 L CA 1.214 56.030 54.840 -0.040 0.000 0.752 39 L CB -0.518 41.504 42.059 -0.061 0.000 0.899 39 L HN 0.341 nan 8.230 nan 0.000 0.433 40 L N 0.016 121.223 121.223 -0.027 0.000 2.072 40 L HA -0.082 4.258 4.340 -0.001 0.000 0.205 40 L C 2.668 179.571 176.870 0.055 0.000 1.079 40 L CA 1.846 56.689 54.840 0.005 0.000 0.752 40 L CB -0.650 41.380 42.059 -0.048 0.000 0.906 40 L HN 0.125 nan 8.230 nan 0.000 0.436 41 A N -0.215 122.600 122.820 -0.008 0.000 1.892 41 A HA -0.329 3.991 4.320 -0.001 0.000 0.218 41 A C 2.404 179.975 177.584 -0.023 0.000 1.188 41 A CA 2.312 54.332 52.037 -0.029 0.000 0.631 41 A CB -0.715 18.243 19.000 -0.069 0.000 0.822 41 A HN 0.475 nan 8.150 nan 0.000 0.447 42 K N -1.254 119.134 120.400 -0.020 0.000 2.097 42 K HA -0.121 4.199 4.320 -0.001 0.000 0.205 42 K C 1.668 178.254 176.600 -0.023 0.000 1.050 42 K CA 1.606 57.869 56.287 -0.040 0.000 0.938 42 K CB -0.509 31.966 32.500 -0.042 0.000 0.718 42 K HN 0.364 nan 8.250 nan 0.000 0.442 43 F N 1.317 121.201 119.950 -0.110 0.000 2.161 43 F HA -0.032 4.495 4.527 -0.001 0.000 0.300 43 F C 0.293 176.034 175.800 -0.098 0.000 1.089 43 F CA 0.860 58.803 58.000 -0.095 0.000 1.282 43 F CB -0.223 38.741 39.000 -0.060 0.000 1.010 43 F HN -0.190 nan 8.300 nan 0.000 0.485 44 S N 0.447 116.116 115.700 -0.052 0.000 2.516 44 S HA 0.035 4.505 4.470 -0.001 0.000 0.282 44 S C -0.899 173.598 174.600 -0.172 0.000 1.286 44 S CA -0.197 57.934 58.200 -0.115 0.000 1.066 44 S CB -0.269 62.923 63.200 -0.013 0.000 0.884 44 S HN 0.213 nan 8.310 nan 0.000 0.491 45 Y N 3.307 123.488 120.300 -0.199 0.000 2.383 45 Y HA 0.315 4.865 4.550 -0.001 0.000 0.344 45 Y C 0.436 176.277 175.900 -0.098 0.000 0.986 45 Y CA -0.460 57.552 58.100 -0.147 0.000 1.175 45 Y CB 0.387 38.748 38.460 -0.166 0.000 1.152 45 Y HN 0.488 nan 8.280 nan 0.000 0.511 46 L N 6.287 127.551 121.223 0.068 0.000 2.421 46 L HA 0.412 4.752 4.340 -0.001 0.000 0.263 46 L C -1.943 174.956 176.870 0.048 0.000 1.122 46 L CA -2.217 52.643 54.840 0.034 0.000 0.804 46 L CB 0.206 42.264 42.059 -0.003 0.000 1.150 46 L HN 0.452 nan 8.230 nan 0.000 0.457 47 P HA 0.068 nan 4.420 nan 0.000 0.269 47 P C 0.790 178.097 177.300 0.011 0.000 1.209 47 P CA -0.150 62.957 63.100 0.011 0.000 0.776 47 P CB 0.799 32.498 31.700 -0.001 0.000 0.876 48 I N 1.338 121.913 120.570 0.008 0.000 2.208 48 I HA -0.197 3.973 4.170 -0.001 0.000 0.245 48 I C 0.580 176.698 176.117 0.002 0.000 1.097 48 I CA 1.382 62.687 61.300 0.008 0.000 1.363 48 I CB 0.085 38.087 38.000 0.003 0.000 1.051 48 I HN 0.394 nan 8.210 nan 0.000 0.413 49 R N 0.109 120.607 120.500 -0.002 0.000 2.651 49 R HA 0.620 4.960 4.340 -0.001 0.000 0.278 49 R C -0.339 175.957 176.300 -0.007 0.000 1.010 49 R CA -0.894 55.203 56.100 -0.005 0.000 0.896 49 R CB 1.577 31.874 30.300 -0.006 0.000 1.211 49 R HN -0.059 nan 8.270 nan 0.000 0.456 50 K N 0.192 120.587 120.400 -0.009 0.000 1.399 50 K HA -0.064 4.256 4.320 -0.001 0.000 0.733 50 K C -0.062 176.531 176.600 -0.011 0.000 1.997 50 K CA 1.942 58.223 56.287 -0.010 0.000 1.105 50 K CB -1.374 31.120 32.500 -0.010 0.000 2.031 50 K HN 1.569 nan 8.250 nan 0.000 0.456 51 G N -0.223 108.571 108.800 -0.011 0.000 2.603 51 G HA2 0.055 4.015 3.960 -0.001 0.000 0.686 51 G HA3 0.055 4.015 3.960 -0.001 0.000 0.686 51 G C -1.547 173.345 174.900 -0.014 0.000 1.286 51 G CA 0.024 45.117 45.100 -0.011 0.000 0.871 51 G HN 0.478 nan 8.290 nan 0.000 0.568 52 K N -0.279 120.112 120.400 -0.014 0.000 2.376 52 K HA 0.665 4.985 4.320 -0.001 0.000 0.257 52 K C -0.399 176.190 176.600 -0.018 0.000 0.939 52 K CA -0.615 55.661 56.287 -0.017 0.000 0.809 52 K CB 1.835 34.325 32.500 -0.017 0.000 1.121 52 K HN 0.452 nan 8.250 nan 0.000 0.425 53 I N 4.868 125.424 120.570 -0.023 0.000 2.436 53 I HA 0.417 4.587 4.170 -0.001 0.000 0.289 53 I C -0.568 175.529 176.117 -0.034 0.000 1.010 53 I CA -0.808 60.475 61.300 -0.027 0.000 1.098 53 I CB 1.467 39.449 38.000 -0.030 0.000 1.266 53 I HN 0.403 nan 8.210 nan 0.000 0.434 54 I N 4.695 125.243 120.570 -0.037 0.000 2.389 54 I HA 0.261 4.430 4.170 -0.001 0.000 0.288 54 I C -0.765 175.315 176.117 -0.062 0.000 0.999 54 I CA -0.519 60.755 61.300 -0.044 0.000 1.129 54 I CB 1.864 39.842 38.000 -0.036 0.000 1.288 54 I HN 0.474 nan 8.210 nan 0.000 0.444 55 D N 6.137 126.498 120.400 -0.066 0.000 2.396 55 D HA 0.283 4.923 4.640 -0.001 0.000 0.225 55 D C 0.806 177.059 176.300 -0.079 0.000 1.121 55 D CA -0.153 53.795 54.000 -0.086 0.000 0.853 55 D CB 1.210 41.964 40.800 -0.078 0.000 1.043 55 D HN 0.447 nan 8.370 nan 0.000 0.500 56 L N 1.951 123.114 121.223 -0.099 0.000 2.093 56 L HA -0.034 4.305 4.340 -0.001 0.000 0.208 56 L C 0.696 177.536 176.870 -0.049 0.000 1.085 56 L CA 0.641 55.440 54.840 -0.070 0.000 0.755 56 L CB 0.119 42.130 42.059 -0.079 0.000 0.904 56 L HN 0.470 nan 8.230 nan 0.000 0.435 57 C N -1.241 118.021 119.300 -0.063 0.000 3.169 57 C HA 0.218 4.677 4.460 -0.001 0.000 0.232 57 C C 1.876 176.842 174.990 -0.040 0.000 1.316 57 C CA -0.651 58.348 59.018 -0.032 0.000 1.545 57 C CB 0.042 27.775 27.740 -0.012 0.000 1.785 57 C HN 0.270 nan 8.230 nan 0.000 0.454 58 S N 1.155 116.817 115.700 -0.063 0.000 2.382 58 S HA 0.109 4.579 4.470 -0.001 0.000 0.228 58 S C 1.746 176.243 174.600 -0.171 0.000 1.027 58 S CA 1.982 60.126 58.200 -0.095 0.000 0.991 58 S CB -0.244 62.901 63.200 -0.091 0.000 0.823 58 S HN 1.230 nan 8.310 nan 0.000 0.469 59 G N 2.049 110.704 108.800 -0.241 0.000 2.591 59 G HA2 -0.396 3.564 3.960 -0.001 0.000 0.298 59 G HA3 -0.396 3.564 3.960 -0.001 0.000 0.298 59 G C 0.301 174.792 174.900 -0.682 0.000 1.195 59 G CA 0.495 45.225 45.100 -0.616 0.000 0.989 59 G HN 0.691 nan 8.290 nan 0.000 0.551 60 N N 2.603 120.706 118.700 -0.995 0.000 2.313 60 N HA 0.386 5.125 4.740 -0.001 0.000 0.207 60 N C 1.478 176.857 175.510 -0.218 0.000 1.141 60 N CA 1.264 54.027 53.050 -0.478 0.000 0.830 60 N CB -0.048 38.230 38.487 -0.347 0.000 1.008 60 N HN 2.429 nan 8.380 nan 0.000 0.481 61 G N 0.667 109.346 108.800 -0.201 0.000 2.149 61 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.235 61 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.235 61 G C 0.594 175.444 174.900 -0.084 0.000 1.018 61 G CA 0.263 45.294 45.100 -0.113 0.000 0.728 61 G HN 0.408 nan 8.290 nan 0.000 0.508 62 I N 0.380 120.913 120.570 -0.062 0.000 2.118 62 I HA -0.135 4.035 4.170 -0.001 0.000 0.241 62 I C 2.521 178.560 176.117 -0.131 0.000 1.070 62 I CA 2.170 63.411 61.300 -0.099 0.000 1.327 62 I CB -0.311 37.665 38.000 -0.040 0.000 1.034 62 I HN 0.451 nan 8.210 nan 0.000 0.405 63 I N 0.551 121.068 120.570 -0.088 0.000 2.163 63 I HA -0.168 4.002 4.170 -0.001 0.000 0.240 63 I C -0.346 175.722 176.117 -0.082 0.000 1.081 63 I CA 1.280 62.527 61.300 -0.088 0.000 1.353 63 I CB -1.690 36.268 38.000 -0.070 0.000 1.054 63 I HN 0.186 nan 8.210 nan 0.000 0.407 64 P HA -0.184 nan 4.420 nan 0.000 0.216 64 P C 1.925 179.188 177.300 -0.062 0.000 1.150 64 P CA 1.542 64.604 63.100 -0.062 0.000 0.843 64 P CB -0.002 31.664 31.700 -0.058 0.000 0.787 65 L N -1.816 119.365 121.223 -0.071 0.000 2.046 65 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 65 L C 2.462 179.287 176.870 -0.074 0.000 1.077 65 L CA 1.331 56.132 54.840 -0.065 0.000 0.747 65 L CB -0.874 41.143 42.059 -0.071 0.000 0.896 65 L HN -0.034 nan 8.230 nan 0.000 0.432 66 L N -0.786 120.376 121.223 -0.101 0.000 2.056 66 L HA -0.207 4.132 4.340 -0.001 0.000 0.207 66 L C 2.447 179.272 176.870 -0.075 0.000 1.078 66 L CA 1.112 55.891 54.840 -0.103 0.000 0.749 66 L CB -0.443 41.535 42.059 -0.136 0.000 0.901 66 L HN 0.257 nan 8.230 nan 0.000 0.433 67 L N -0.346 120.836 121.223 -0.068 0.000 2.141 67 L HA -0.148 4.192 4.340 -0.001 0.000 0.209 67 L C 2.895 179.737 176.870 -0.046 0.000 1.094 67 L CA 1.263 56.069 54.840 -0.056 0.000 0.763 67 L CB -0.665 41.363 42.059 -0.052 0.000 0.908 67 L HN 0.396 nan 8.230 nan 0.000 0.437 68 S N -0.510 115.164 115.700 -0.044 0.000 2.420 68 S HA -0.207 4.262 4.470 -0.001 0.000 0.237 68 S C 1.938 176.521 174.600 -0.029 0.000 1.023 68 S CA 1.690 59.870 58.200 -0.034 0.000 0.991 68 S CB -0.969 62.213 63.200 -0.031 0.000 0.792 68 S HN 0.595 nan 8.310 nan 0.000 0.488 69 T N -1.263 113.272 114.554 -0.032 0.000 3.085 69 T HA 0.206 4.555 4.350 -0.001 0.000 0.263 69 T C 1.690 176.374 174.700 -0.026 0.000 1.127 69 T CA 0.376 62.461 62.100 -0.025 0.000 1.103 69 T CB -0.218 68.635 68.868 -0.024 0.000 0.921 69 T HN 0.472 nan 8.240 nan 0.000 0.510 70 R N -0.072 120.409 120.500 -0.032 0.000 2.279 70 R HA 0.285 4.625 4.340 -0.001 0.000 0.195 70 R C 0.767 177.051 176.300 -0.026 0.000 0.905 70 R CA 0.390 56.470 56.100 -0.033 0.000 1.044 70 R CB 0.647 30.920 30.300 -0.045 0.000 1.056 70 R HN 0.342 nan 8.270 nan 0.000 0.535 71 T N -1.067 113.472 114.554 -0.024 0.000 2.883 71 T HA 0.281 4.631 4.350 -0.001 0.000 0.296 71 T C -0.200 174.489 174.700 -0.018 0.000 1.117 71 T CA -0.684 61.404 62.100 -0.019 0.000 1.006 71 T CB 2.021 70.878 68.868 -0.019 0.000 1.191 71 T HN -0.122 nan 8.240 nan 0.000 0.508 72 K N 1.160 121.550 120.400 -0.015 0.000 2.404 72 K HA 0.451 4.771 4.320 -0.001 0.000 0.194 72 K C 0.928 177.519 176.600 -0.016 0.000 1.023 72 K CA -0.086 56.191 56.287 -0.015 0.000 1.094 72 K CB 0.163 32.655 32.500 -0.013 0.000 0.841 72 K HN 0.682 nan 8.250 nan 0.000 0.523 73 A N 1.834 124.644 122.820 -0.017 0.000 2.547 73 A HA 0.008 4.328 4.320 -0.001 0.000 0.233 73 A C -0.069 177.503 177.584 -0.020 0.000 1.067 73 A CA 0.178 52.205 52.037 -0.017 0.000 0.763 73 A CB 0.252 19.242 19.000 -0.017 0.000 1.007 73 A HN -0.014 nan 8.150 nan 0.000 0.506 74 K N 0.698 121.086 120.400 -0.020 0.000 2.270 74 K HA 0.503 4.822 4.320 -0.001 0.000 0.276 74 K C -0.618 175.967 176.600 -0.026 0.000 1.023 74 K CA 0.219 56.492 56.287 -0.023 0.000 0.955 74 K CB 0.633 33.120 32.500 -0.023 0.000 0.975 74 K HN 0.534 nan 8.250 nan 0.000 0.471 75 I N 1.872 122.425 120.570 -0.029 0.000 2.498 75 I HA 0.236 4.405 4.170 -0.001 0.000 0.290 75 I C -0.536 175.560 176.117 -0.036 0.000 1.032 75 I CA -1.145 60.135 61.300 -0.033 0.000 1.073 75 I CB 2.066 40.044 38.000 -0.036 0.000 1.251 75 I HN 0.025 nan 8.210 nan 0.000 0.426 76 V N 4.412 124.304 119.914 -0.038 0.000 2.435 76 V HA 0.685 4.804 4.120 -0.001 0.000 0.290 76 V C 0.447 176.515 176.094 -0.044 0.000 1.030 76 V CA -0.463 61.813 62.300 -0.040 0.000 0.881 76 V CB 1.662 33.461 31.823 -0.041 0.000 0.983 76 V HN 0.902 nan 8.190 nan 0.000 0.445 77 G N 3.434 112.208 108.800 -0.044 0.000 2.502 77 G HA2 0.573 4.533 3.960 -0.001 0.000 0.311 77 G HA3 0.573 4.533 3.960 -0.001 0.000 0.311 77 G C -0.983 173.892 174.900 -0.040 0.000 1.270 77 G CA -0.378 44.693 45.100 -0.049 0.000 0.948 77 G HN 0.536 nan 8.290 nan 0.000 0.487 78 V N 2.178 122.072 119.914 -0.033 0.000 2.383 78 V HA 0.514 4.634 4.120 -0.001 0.000 0.275 78 V C -0.238 175.849 176.094 -0.013 0.000 1.036 78 V CA -0.567 61.728 62.300 -0.008 0.000 0.889 78 V CB 1.221 33.048 31.823 0.008 0.000 0.985 78 V HN 0.786 nan 8.190 nan 0.000 0.459 79 E N 3.651 123.848 120.200 -0.005 0.000 2.302 79 E HA 0.362 4.711 4.350 -0.001 0.000 0.263 79 E C 0.150 176.748 176.600 -0.004 0.000 0.897 79 E CA -0.473 55.913 56.400 -0.022 0.000 0.809 79 E CB 1.617 31.277 29.700 -0.066 0.000 1.270 79 E HN 0.540 nan 8.360 nan 0.000 0.410 80 I N 2.698 123.267 120.570 -0.001 0.000 2.394 80 I HA -0.114 4.055 4.170 -0.001 0.000 0.251 80 I C 0.225 176.332 176.117 -0.017 0.000 1.136 80 I CA 0.866 62.160 61.300 -0.010 0.000 1.425 80 I CB 0.295 38.285 38.000 -0.017 0.000 1.079 80 I HN 0.548 nan 8.210 nan 0.000 0.425 81 Q N 1.518 121.309 119.800 -0.015 0.000 2.307 81 Q HA -0.020 4.319 4.340 -0.001 0.000 0.259 81 Q C 0.865 176.854 176.000 -0.018 0.000 0.998 81 Q CA -0.091 55.704 55.803 -0.013 0.000 0.923 81 Q CB 1.331 30.067 28.738 -0.003 0.000 1.196 81 Q HN 0.300 nan 8.270 nan 0.000 0.416 82 E N 3.141 123.333 120.200 -0.013 0.000 2.114 82 E HA -0.311 4.039 4.350 -0.001 0.000 0.199 82 E C 1.690 178.281 176.600 -0.016 0.000 1.008 82 E CA 1.474 57.867 56.400 -0.012 0.000 0.810 82 E CB 0.261 29.957 29.700 -0.007 0.000 0.739 82 E HN 0.439 nan 8.360 nan 0.000 0.456 83 R N -0.052 120.441 120.500 -0.011 0.000 2.092 83 R HA -0.113 4.227 4.340 -0.001 0.000 0.231 83 R C 2.254 178.537 176.300 -0.028 0.000 1.119 83 R CA 1.036 57.130 56.100 -0.009 0.000 0.970 83 R CB -0.338 29.966 30.300 0.006 0.000 0.864 83 R HN 0.168 nan 8.270 nan 0.000 0.440 84 L N -0.004 121.189 121.223 -0.050 0.000 2.095 84 L HA 0.166 4.505 4.340 -0.001 0.000 0.204 84 L C 2.354 179.148 176.870 -0.127 0.000 1.080 84 L CA 1.950 56.716 54.840 -0.123 0.000 0.759 84 L CB -1.066 40.885 42.059 -0.180 0.000 0.914 84 L HN 0.286 nan 8.230 nan 0.000 0.439 85 A N -1.029 121.740 122.820 -0.085 0.000 1.978 85 A HA -0.210 4.109 4.320 -0.001 0.000 0.220 85 A C 1.295 178.850 177.584 -0.049 0.000 1.170 85 A CA 1.262 53.260 52.037 -0.065 0.000 0.636 85 A CB -0.818 18.161 19.000 -0.035 0.000 0.810 85 A HN 0.436 nan 8.150 nan 0.000 0.448 89 K N 0.665 121.046 120.400 -0.032 0.000 2.074 89 K HA -0.143 4.177 4.320 -0.001 0.000 0.209 89 K C 2.043 178.643 176.600 -0.000 0.000 1.048 89 K CA 1.803 58.081 56.287 -0.016 0.000 0.926 89 K CB -0.177 32.316 32.500 -0.013 0.000 0.713 89 K HN 0.457 nan 8.250 nan 0.000 0.444 90 R N 0.327 120.827 120.500 0.001 0.000 2.090 90 R HA -0.004 4.335 4.340 -0.001 0.000 0.228 90 R C 2.507 178.833 176.300 0.043 0.000 1.110 90 R CA 1.166 57.278 56.100 0.020 0.000 0.973 90 R CB -0.067 30.239 30.300 0.009 0.000 0.869 90 R HN 0.074 nan 8.270 nan 0.000 0.440 91 S N 0.324 116.034 115.700 0.017 0.000 2.368 91 S HA -0.091 4.378 4.470 -0.001 0.000 0.224 91 S C 2.084 176.725 174.600 0.069 0.000 1.029 91 S CA 1.061 59.279 58.200 0.030 0.000 0.988 91 S CB -0.104 63.091 63.200 -0.009 0.000 0.838 91 S HN 0.055 nan 8.310 nan 0.000 0.462 92 V N 2.096 122.029 119.914 0.031 0.000 2.287 92 V HA -0.235 3.884 4.120 -0.001 0.000 0.248 92 V C 2.657 178.772 176.094 0.035 0.000 1.053 92 V CA 1.847 64.161 62.300 0.023 0.000 1.027 92 V CB -1.174 30.648 31.823 -0.002 0.000 0.646 92 V HN 0.552 nan 8.190 nan 0.000 0.447 93 A N -1.220 121.624 122.820 0.041 0.000 1.930 93 A HA -0.253 4.067 4.320 -0.001 0.000 0.217 93 A C 2.152 179.765 177.584 0.049 0.000 1.175 93 A CA 1.915 53.972 52.037 0.033 0.000 0.627 93 A CB -0.764 18.253 19.000 0.029 0.000 0.815 93 A HN 0.664 nan 8.150 nan 0.000 0.443 94 Y N 1.285 121.572 120.300 -0.021 0.000 2.224 94 Y HA -0.172 4.378 4.550 -0.000 0.000 0.289 94 Y C 1.881 177.769 175.900 -0.021 0.000 1.146 94 Y CA 2.072 60.159 58.100 -0.022 0.000 1.182 94 Y CB -0.083 38.361 38.460 -0.027 0.000 0.983 94 Y HN 0.329 nan 8.280 nan 0.000 0.524 95 N N 0.658 119.415 118.700 0.095 0.000 2.467 95 N HA -0.073 4.667 4.740 -0.001 0.000 0.184 95 N C -0.306 175.177 175.510 -0.046 0.000 1.106 95 N CA 1.080 54.142 53.050 0.019 0.000 0.892 95 N CB 0.002 38.541 38.487 0.088 0.000 0.969 95 N HN 0.530 nan 8.380 nan 0.000 0.454 96 Q N -0.246 119.523 119.800 -0.051 0.000 2.478 96 Q HA -0.158 4.182 4.340 -0.001 0.000 0.286 96 Q C -0.099 175.883 176.000 -0.029 0.000 1.299 96 Q CA 0.319 56.093 55.803 -0.049 0.000 0.826 96 Q CB -2.069 26.626 28.738 -0.071 0.000 1.199 96 Q HN 0.384 nan 8.270 nan 0.000 0.451 97 L N -0.556 120.657 121.223 -0.017 0.000 2.965 97 L HA 0.105 4.444 4.340 -0.001 0.000 0.254 97 L C 1.435 178.296 176.870 -0.016 0.000 1.220 97 L CA -0.110 54.721 54.840 -0.015 0.000 1.023 97 L CB 0.256 42.308 42.059 -0.011 0.000 1.355 97 L HN 0.151 nan 8.230 nan 0.000 0.545 98 E N 0.184 120.375 120.200 -0.016 0.000 2.110 98 E HA -0.199 4.151 4.350 -0.001 0.000 0.193 98 E C 1.084 177.673 176.600 -0.018 0.000 0.988 98 E CA 1.144 57.534 56.400 -0.016 0.000 0.804 98 E CB 0.092 29.783 29.700 -0.015 0.000 0.745 98 E HN 0.335 nan 8.360 nan 0.000 0.458 99 D N -0.390 119.998 120.400 -0.019 0.000 2.363 99 D HA -0.085 4.554 4.640 -0.001 0.000 0.226 99 D C 1.499 177.787 176.300 -0.020 0.000 1.020 99 D CA 0.586 54.575 54.000 -0.019 0.000 0.892 99 D CB 0.297 41.086 40.800 -0.018 0.000 0.900 99 D HN 0.266 nan 8.370 nan 0.000 0.531 100 Q N -0.389 119.399 119.800 -0.020 0.000 2.477 100 Q HA 0.150 4.490 4.340 -0.001 0.000 0.252 100 Q C 0.129 176.114 176.000 -0.024 0.000 0.869 100 Q CA 0.085 55.875 55.803 -0.022 0.000 0.969 100 Q CB 0.992 29.717 28.738 -0.021 0.000 1.144 100 Q HN 0.085 nan 8.270 nan 0.000 0.577 101 I N 2.105 122.661 120.570 -0.024 0.000 2.354 101 I HA 0.286 4.455 4.170 -0.001 0.000 0.292 101 I C -0.669 175.432 176.117 -0.027 0.000 0.989 101 I CA -0.494 60.789 61.300 -0.028 0.000 1.188 101 I CB 1.772 39.755 38.000 -0.029 0.000 1.342 101 I HN 0.125 nan 8.210 nan 0.000 0.457 102 E N 7.613 127.795 120.200 -0.031 0.000 2.141 102 E HA 0.338 4.687 4.350 -0.001 0.000 0.259 102 E C -1.049 175.531 176.600 -0.033 0.000 0.883 102 E CA -0.730 55.652 56.400 -0.030 0.000 0.744 102 E CB 1.063 30.743 29.700 -0.032 0.000 1.150 102 E HN 0.409 nan 8.360 nan 0.000 0.420 103 I N 5.841 126.393 120.570 -0.030 0.000 2.371 103 I HA 0.221 4.390 4.170 -0.001 0.000 0.290 103 I C 0.197 176.301 176.117 -0.022 0.000 1.028 103 I CA -0.527 60.755 61.300 -0.031 0.000 1.345 103 I CB 0.610 38.589 38.000 -0.035 0.000 1.407 103 I HN 0.552 nan 8.210 nan 0.000 0.501 104 I N 5.440 126.001 120.570 -0.016 0.000 2.406 104 I HA 0.270 4.439 4.170 -0.001 0.000 0.290 104 I C 0.412 176.555 176.117 0.044 0.000 0.999 104 I CA -0.592 60.711 61.300 0.004 0.000 1.124 104 I CB 1.655 39.643 38.000 -0.019 0.000 1.289 104 I HN 0.610 nan 8.210 nan 0.000 0.441 105 E N 7.001 127.240 120.200 0.065 0.000 1.941 105 E HA 0.275 4.624 4.350 -0.001 0.000 0.275 105 E C -1.881 174.827 176.600 0.180 0.000 1.113 105 E CA -0.026 56.420 56.400 0.077 0.000 0.878 105 E CB 0.515 30.241 29.700 0.043 0.000 1.070 105 E HN 0.553 nan 8.360 nan 0.000 0.399 106 Y N 2.010 122.297 120.300 -0.020 0.000 2.641 106 Y HA 0.120 4.670 4.550 -0.001 0.000 0.333 106 Y C -1.114 174.778 175.900 -0.013 0.000 1.174 106 Y CA -1.209 56.882 58.100 -0.015 0.000 1.057 106 Y CB 1.531 39.982 38.460 -0.015 0.000 1.322 106 Y HN 0.421 nan 8.280 nan 0.000 0.457 107 D N 2.818 123.129 120.400 -0.149 0.000 2.312 107 D HA 0.099 4.738 4.640 -0.001 0.000 0.252 107 D C 0.825 177.174 176.300 0.083 0.000 1.150 107 D CA -0.144 53.824 54.000 -0.053 0.000 0.870 107 D CB 1.466 42.181 40.800 -0.141 0.000 1.153 107 D HN 0.624 nan 8.370 nan 0.000 0.457 108 L N 3.645 124.909 121.223 0.069 0.000 2.127 108 L HA -0.052 4.287 4.340 -0.001 0.000 0.211 108 L C 1.693 178.604 176.870 0.067 0.000 1.089 108 L CA 1.481 56.367 54.840 0.075 0.000 0.757 108 L CB -0.619 41.467 42.059 0.045 0.000 0.899 108 L HN 0.261 nan 8.230 nan 0.000 0.434 109 K N 0.093 120.521 120.400 0.046 0.000 2.519 109 K HA -0.041 4.279 4.320 -0.001 0.000 0.196 109 K C 1.086 177.717 176.600 0.052 0.000 1.041 109 K CA 1.154 57.461 56.287 0.033 0.000 0.954 109 K CB -0.039 32.471 32.500 0.016 0.000 0.774 109 K HN 0.473 nan 8.250 nan 0.000 0.480 110 K N -0.543 119.918 120.400 0.102 0.000 2.501 110 K HA 0.107 4.427 4.320 -0.001 0.000 0.204 110 K C 0.701 177.458 176.600 0.260 0.000 1.067 110 K CA -0.117 56.268 56.287 0.164 0.000 1.060 110 K CB 0.546 33.134 32.500 0.146 0.000 0.873 110 K HN -0.064 nan 8.250 nan 0.000 0.540 111 I N 1.507 122.182 120.570 0.174 0.000 2.676 111 I HA -0.147 4.023 4.170 -0.001 0.000 0.259 111 I C 1.700 177.808 176.117 -0.016 0.000 1.194 111 I CA 1.546 62.888 61.300 0.070 0.000 1.473 111 I CB -0.094 37.936 38.000 0.051 0.000 1.096 111 I HN 0.048 nan 8.210 nan 0.000 0.443 112 T N 0.648 115.213 114.554 0.018 0.000 2.918 112 T HA -0.177 4.172 4.350 -0.001 0.000 0.271 112 T C 1.364 176.061 174.700 -0.006 0.000 1.104 112 T CA 1.550 63.652 62.100 0.003 0.000 1.114 112 T CB -0.380 68.498 68.868 0.017 0.000 0.855 112 T HN 0.393 nan 8.240 nan 0.000 0.518 113 D N 0.474 120.877 120.400 0.005 0.000 2.219 113 D HA 0.032 4.672 4.640 -0.001 0.000 0.205 113 D C 1.813 178.058 176.300 -0.091 0.000 0.970 113 D CA 0.846 54.841 54.000 -0.009 0.000 0.851 113 D CB 0.047 40.891 40.800 0.074 0.000 0.943 113 D HN 0.404 nan 8.370 nan 0.000 0.488 114 L N -0.819 120.304 121.223 -0.166 0.000 2.547 114 L HA 0.279 4.619 4.340 -0.001 0.000 0.218 114 L C 0.667 177.467 176.870 -0.117 0.000 1.048 114 L CA 0.130 54.856 54.840 -0.191 0.000 0.859 114 L CB 0.806 42.662 42.059 -0.339 0.000 1.128 114 L HN -0.185 nan 8.230 nan 0.000 0.483 115 I N 2.003 122.516 120.570 -0.094 0.000 2.406 115 I HA 0.296 4.466 4.170 -0.001 0.000 0.290 115 I C -2.172 173.922 176.117 -0.038 0.000 0.999 115 I CA -1.994 59.269 61.300 -0.062 0.000 1.124 115 I CB 2.024 39.989 38.000 -0.058 0.000 1.289 115 I HN -0.173 nan 8.210 nan 0.000 0.441 116 P HA 0.073 nan 4.420 nan 0.000 0.269 116 P C -0.814 176.479 177.300 -0.011 0.000 1.209 116 P CA -0.277 62.812 63.100 -0.018 0.000 0.776 116 P CB 0.642 32.332 31.700 -0.016 0.000 0.876 117 K N 1.777 122.174 120.400 -0.004 0.000 2.448 117 K HA -0.008 4.312 4.320 -0.001 0.000 0.278 117 K C 0.549 177.151 176.600 0.004 0.000 1.009 117 K CA 0.367 56.656 56.287 0.002 0.000 0.995 117 K CB -0.129 32.376 32.500 0.008 0.000 0.917 117 K HN 0.468 nan 8.250 nan 0.000 0.481 118 E N 1.529 121.733 120.200 0.007 0.000 2.553 118 E HA -0.256 4.093 4.350 -0.001 0.000 0.264 118 E C -0.098 176.505 176.600 0.004 0.000 1.068 118 E CA 0.197 56.603 56.400 0.010 0.000 0.774 118 E CB -0.530 29.178 29.700 0.012 0.000 1.349 118 E HN 0.487 nan 8.360 nan 0.000 0.404 119 R N -1.421 119.079 120.500 0.000 0.000 2.541 119 R HA 0.328 4.668 4.340 -0.001 0.000 0.332 119 R C 0.381 176.678 176.300 -0.005 0.000 0.951 119 R CA 0.610 56.708 56.100 -0.003 0.000 1.136 119 R CB 1.132 31.427 30.300 -0.007 0.000 1.449 119 R HN 0.140 nan 8.270 nan 0.000 0.531 120 A N 0.732 123.550 122.820 -0.002 0.000 2.293 120 A HA 0.344 4.664 4.320 -0.001 0.000 0.302 120 A C 0.348 177.932 177.584 -0.000 0.000 1.119 120 A CA -0.432 51.603 52.037 -0.004 0.000 0.823 120 A CB 0.905 19.903 19.000 -0.004 0.000 1.097 120 A HN -0.036 nan 8.150 nan 0.000 0.491 121 D N 0.218 120.616 120.400 -0.003 0.000 2.259 121 D HA 0.157 4.796 4.640 -0.001 0.000 0.216 121 D C -0.039 176.262 176.300 0.003 0.000 0.961 121 D CA 1.431 55.430 54.000 -0.002 0.000 0.878 121 D CB 0.310 41.106 40.800 -0.006 0.000 1.009 121 D HN 0.486 nan 8.370 nan 0.000 0.490 122 I N 1.405 121.974 120.570 -0.001 0.000 2.512 122 I HA 0.171 4.341 4.170 -0.001 0.000 0.287 122 I C -0.919 175.192 176.117 -0.009 0.000 1.069 122 I CA -0.632 60.669 61.300 0.001 0.000 1.056 122 I CB 2.991 40.989 38.000 -0.004 0.000 1.229 122 I HN -0.363 nan 8.210 nan 0.000 0.429 123 V N 4.576 124.489 119.914 -0.002 0.000 2.581 123 V HA 0.569 4.689 4.120 -0.001 0.000 0.303 123 V C -0.003 176.034 176.094 -0.095 0.000 1.041 123 V CA -0.350 61.929 62.300 -0.035 0.000 0.907 123 V CB 2.054 33.874 31.823 -0.005 0.000 0.994 123 V HN 0.705 nan 8.190 nan 0.000 0.442 124 T N 2.957 117.407 114.554 -0.172 0.000 2.861 124 T HA 0.539 4.889 4.350 -0.001 0.000 0.287 124 T C -1.329 173.130 174.700 -0.401 0.000 1.003 124 T CA -0.301 61.652 62.100 -0.244 0.000 0.977 124 T CB 1.259 70.047 68.868 -0.134 0.000 0.996 124 T HN 0.863 nan 8.240 nan 0.000 0.448 125 C N 4.942 123.875 119.300 -0.611 0.000 2.716 125 C HA 0.585 5.045 4.460 -0.001 0.000 0.366 125 C C -0.839 173.917 174.990 -0.390 0.000 1.073 125 C CA -0.884 57.782 59.018 -0.588 0.000 1.260 125 C CB 0.245 27.429 27.740 -0.927 0.000 1.755 125 C HN 0.985 nan 8.230 nan 0.000 0.475 126 N N 5.721 124.311 118.700 -0.184 0.000 2.706 126 N HA 0.402 5.142 4.740 -0.001 0.000 0.240 126 N C -2.727 172.775 175.510 -0.013 0.000 1.039 126 N CA -0.950 52.048 53.050 -0.086 0.000 0.888 126 N CB 1.280 39.745 38.487 -0.037 0.000 1.128 126 N HN 0.455 nan 8.380 nan 0.000 0.512 127 P HA 0.243 nan 4.420 nan 0.000 0.271 127 P C -2.313 175.026 177.300 0.064 0.000 1.216 127 P CA -0.580 62.556 63.100 0.061 0.000 0.776 127 P CB 0.344 32.108 31.700 0.107 0.000 0.881 154 T N 0.709 115.285 114.554 0.036 0.000 2.929 154 T HA -0.123 4.227 4.350 -0.001 0.000 0.271 154 T C 1.437 176.171 174.700 0.057 0.000 1.085 154 T CA 1.890 64.015 62.100 0.042 0.000 1.125 154 T CB -0.313 68.581 68.868 0.045 0.000 0.874 154 T HN 0.512 nan 8.240 nan 0.000 0.494 155 L N 0.865 122.124 121.223 0.060 0.000 2.156 155 L HA 0.120 4.460 4.340 -0.001 0.000 0.208 155 L C 2.323 179.215 176.870 0.038 0.000 1.095 155 L CA 1.895 56.781 54.840 0.076 0.000 0.770 155 L CB -0.422 41.676 42.059 0.065 0.000 0.914 155 L HN 0.294 nan 8.230 nan 0.000 0.439 156 E N -0.607 119.608 120.200 0.025 0.000 2.077 156 E HA -0.244 4.106 4.350 -0.001 0.000 0.193 156 E C 1.635 178.214 176.600 -0.036 0.000 0.989 156 E CA 1.510 57.925 56.400 0.025 0.000 0.800 156 E CB -0.046 29.701 29.700 0.077 0.000 0.746 156 E HN 0.511 nan 8.360 nan 0.000 0.452 157 D N 0.095 120.486 120.400 -0.014 0.000 2.106 157 D HA -0.210 4.430 4.640 -0.001 0.000 0.191 157 D C 2.197 178.483 176.300 -0.023 0.000 0.997 157 D CA 2.439 56.419 54.000 -0.034 0.000 0.834 157 D CB -0.910 39.893 40.800 0.005 0.000 0.956 157 D HN 0.441 nan 8.370 nan 0.000 0.448 158 T N -0.889 113.700 114.554 0.059 0.000 2.833 158 T HA -0.077 4.272 4.350 -0.001 0.000 0.269 158 T C 2.317 177.144 174.700 0.211 0.000 1.054 158 T CA 0.667 62.861 62.100 0.157 0.000 1.135 158 T CB -0.482 68.544 68.868 0.263 0.000 0.869 158 T HN 0.153 nan 8.240 nan 0.000 0.466 159 I N 0.786 121.386 120.570 0.050 0.000 2.233 159 I HA -0.045 4.124 4.170 -0.001 0.000 0.243 159 I C 3.115 179.138 176.117 -0.157 0.000 1.093 159 I CA 1.197 62.448 61.300 -0.082 0.000 1.380 159 I CB -0.432 37.433 38.000 -0.224 0.000 1.067 159 I HN 0.198 nan 8.210 nan 0.000 0.413 160 R N 0.891 121.136 120.500 -0.426 0.000 2.112 160 R HA -0.204 4.136 4.340 -0.001 0.000 0.242 160 R C 2.260 178.385 176.300 -0.292 0.000 1.137 160 R CA 2.103 57.747 56.100 -0.760 0.000 0.944 160 R CB -0.294 29.512 30.300 -0.823 0.000 0.857 160 R HN 0.160 nan 8.270 nan 0.000 0.435 161 V N 0.696 120.531 119.914 -0.132 0.000 2.358 161 V HA -0.181 3.939 4.120 -0.001 0.000 0.246 161 V C 2.477 178.578 176.094 0.012 0.000 1.047 161 V CA 1.764 64.040 62.300 -0.039 0.000 1.035 161 V CB -0.693 31.129 31.823 -0.002 0.000 0.658 161 V HN 0.582 nan 8.190 nan 0.000 0.452 162 A N 0.278 123.144 122.820 0.077 0.000 1.873 162 A HA -0.218 4.102 4.320 -0.001 0.000 0.218 162 A C 2.463 180.100 177.584 0.089 0.000 1.193 162 A CA 2.500 54.613 52.037 0.127 0.000 0.629 162 A CB -1.018 18.175 19.000 0.323 0.000 0.826 162 A HN 0.582 nan 8.150 nan 0.000 0.447 163 A N 0.335 123.196 122.820 0.070 0.000 1.873 163 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 163 A C 2.544 180.155 177.584 0.045 0.000 1.193 163 A CA 2.974 55.050 52.037 0.064 0.000 0.629 163 A CB -1.295 17.749 19.000 0.074 0.000 0.826 163 A HN 1.243 nan 8.150 nan 0.000 0.447 164 S N -0.260 115.450 115.700 0.018 0.000 2.440 164 S HA -0.081 4.389 4.470 -0.001 0.000 0.238 164 S C 1.675 176.285 174.600 0.018 0.000 1.010 164 S CA 1.555 59.765 58.200 0.018 0.000 0.972 164 S CB -0.627 62.574 63.200 0.000 0.000 0.774 164 S HN 0.433 nan 8.310 nan 0.000 0.501 165 L N 0.080 121.314 121.223 0.019 0.000 2.418 165 L HA 0.333 4.673 4.340 -0.001 0.000 0.218 165 L C 0.620 177.500 176.870 0.016 0.000 1.125 165 L CA 0.210 55.058 54.840 0.013 0.000 0.835 165 L CB -0.215 41.850 42.059 0.010 0.000 0.953 165 L HN 0.257 nan 8.230 nan 0.000 0.454 166 L N 1.131 122.370 121.223 0.026 0.000 2.312 166 L HA 0.210 4.549 4.340 -0.001 0.000 0.281 166 L C 0.495 177.377 176.870 0.021 0.000 1.070 166 L CA -0.359 54.496 54.840 0.026 0.000 0.805 166 L CB 1.031 43.114 42.059 0.040 0.000 1.174 166 L HN 0.100 nan 8.230 nan 0.000 0.434 167 K N 3.175 123.583 120.400 0.014 0.000 2.138 167 K HA 0.163 4.483 4.320 -0.001 0.000 0.251 167 K C -0.162 176.446 176.600 0.012 0.000 1.015 167 K CA -0.742 55.551 56.287 0.010 0.000 0.917 167 K CB 0.889 33.391 32.500 0.004 0.000 1.021 167 K HN 0.559 nan 8.250 nan 0.000 0.485 168 Q N 0.319 120.124 119.800 0.010 0.000 2.308 168 Q HA -0.035 4.304 4.340 -0.001 0.000 0.313 168 Q C 0.458 176.459 176.000 0.002 0.000 1.075 168 Q CA 1.686 57.493 55.803 0.008 0.000 0.995 168 Q CB -0.269 28.471 28.738 0.005 0.000 1.107 168 Q HN 0.998 nan 8.270 nan 0.000 0.380 169 G N 2.609 111.410 108.800 0.002 0.000 2.217 169 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.246 169 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.246 169 G C 0.377 175.274 174.900 -0.005 0.000 0.990 169 G CA -0.158 44.938 45.100 -0.007 0.000 0.627 169 G HN 1.009 nan 8.290 nan 0.000 0.522 170 G N 0.033 108.837 108.800 0.006 0.000 2.544 170 G HA2 0.486 4.445 3.960 -0.001 0.000 0.242 170 G HA3 0.486 4.445 3.960 -0.001 0.000 0.242 170 G C -0.113 174.801 174.900 0.023 0.000 1.247 170 G CA 0.191 45.298 45.100 0.012 0.000 0.840 170 G HN 0.407 nan 8.290 nan 0.000 0.578 171 K N 0.083 120.499 120.400 0.027 0.000 2.159 171 K HA 0.614 4.934 4.320 -0.001 0.000 0.266 171 K C 0.003 176.652 176.600 0.082 0.000 0.975 171 K CA -0.164 56.151 56.287 0.046 0.000 0.865 171 K CB 2.024 34.541 32.500 0.028 0.000 1.087 171 K HN 0.599 nan 8.250 nan 0.000 0.446 172 A N 3.492 126.396 122.820 0.141 0.000 2.303 172 A HA 0.480 4.800 4.320 -0.001 0.000 0.320 172 A C -0.974 176.786 177.584 0.293 0.000 1.192 172 A CA -0.845 51.328 52.037 0.227 0.000 0.821 172 A CB 0.425 19.649 19.000 0.373 0.000 1.188 172 A HN 0.711 nan 8.150 nan 0.000 0.492 173 N N 2.046 120.862 118.700 0.192 0.000 2.446 173 N HA 0.546 5.285 4.740 -0.001 0.000 0.265 173 N C -1.525 174.013 175.510 0.046 0.000 0.975 173 N CA 0.215 53.408 53.050 0.239 0.000 0.928 173 N CB 1.239 39.860 38.487 0.224 0.000 1.160 173 N HN 0.546 nan 8.380 nan 0.000 0.495 174 F N 0.233 120.152 119.950 -0.053 0.000 2.538 174 F HA 0.450 4.977 4.527 -0.001 0.000 0.325 174 F C 0.415 175.978 175.800 -0.395 0.000 1.066 174 F CA -1.072 56.769 58.000 -0.266 0.000 0.946 174 F CB 1.686 40.428 39.000 -0.429 0.000 1.199 174 F HN -0.028 nan 8.300 nan 0.000 0.473 175 V N 3.029 122.787 119.914 -0.261 0.000 2.394 175 V HA 0.376 4.496 4.120 -0.001 0.000 0.282 175 V C -0.376 175.509 176.094 -0.347 0.000 1.031 175 V CA -0.470 61.674 62.300 -0.260 0.000 0.881 175 V CB 0.946 32.678 31.823 -0.151 0.000 0.982 175 V HN 0.650 nan 8.190 nan 0.000 0.451 176 H N 3.715 122.783 119.070 -0.003 0.000 2.907 176 H HA 0.592 5.148 4.556 -0.001 0.000 0.361 176 H C -0.512 174.809 175.328 -0.011 0.000 1.194 176 H CA -1.043 55.009 56.048 0.007 0.000 1.152 176 H CB 1.696 31.455 29.762 -0.006 0.000 1.867 176 H HN 0.375 nan 8.280 nan 0.000 0.561 177 R N 1.630 122.226 120.500 0.159 0.000 2.298 177 R HA 0.168 4.508 4.340 -0.001 0.000 0.310 177 R C -1.882 174.470 176.300 0.086 0.000 1.068 177 R CA -2.264 53.890 56.100 0.089 0.000 0.957 177 R CB 0.196 30.537 30.300 0.068 0.000 1.003 177 R HN 0.404 nan 8.270 nan 0.000 0.454 178 P HA -0.215 nan 4.420 nan 0.000 0.216 178 P C 1.016 178.374 177.300 0.097 0.000 1.150 178 P CA 1.256 64.436 63.100 0.133 0.000 0.843 178 P CB 0.258 32.065 31.700 0.177 0.000 0.787 179 E N 0.149 120.387 120.200 0.062 0.000 2.267 179 E HA -0.203 4.147 4.350 -0.001 0.000 0.197 179 E C 1.643 178.255 176.600 0.020 0.000 0.998 179 E CA 1.175 57.599 56.400 0.040 0.000 0.830 179 E CB -0.662 29.056 29.700 0.029 0.000 0.751 179 E HN 0.322 nan 8.360 nan 0.000 0.491 180 R N 0.018 120.521 120.500 0.005 0.000 2.280 180 R HA 0.113 4.453 4.340 -0.001 0.000 0.195 180 R C 2.296 178.546 176.300 -0.083 0.000 0.935 180 R CA 0.136 56.209 56.100 -0.045 0.000 1.033 180 R CB -0.243 30.015 30.300 -0.071 0.000 0.964 180 R HN 0.129 nan 8.270 nan 0.000 0.489 181 L N 1.475 122.676 121.223 -0.036 0.000 2.051 181 L HA -0.219 4.120 4.340 -0.001 0.000 0.214 181 L C 1.801 178.652 176.870 -0.032 0.000 1.076 181 L CA 1.870 56.690 54.840 -0.034 0.000 0.758 181 L CB -0.333 41.770 42.059 0.073 0.000 0.890 181 L HN 0.120 nan 8.230 nan 0.000 0.433 182 L N -1.635 119.585 121.223 -0.004 0.000 2.095 182 L HA -0.081 4.258 4.340 -0.001 0.000 0.204 182 L C 2.200 179.052 176.870 -0.029 0.000 1.080 182 L CA 0.842 55.683 54.840 0.002 0.000 0.759 182 L CB -0.933 41.138 42.059 0.019 0.000 0.914 182 L HN 0.163 nan 8.230 nan 0.000 0.439 183 D N 0.771 121.145 120.400 -0.043 0.000 2.149 183 D HA -0.158 4.482 4.640 -0.001 0.000 0.198 183 D C 2.253 178.500 176.300 -0.087 0.000 0.990 183 D CA 1.318 55.285 54.000 -0.054 0.000 0.839 183 D CB -0.036 40.733 40.800 -0.052 0.000 0.948 183 D HN 0.285 nan 8.370 nan 0.000 0.460 184 I N 0.290 120.773 120.570 -0.144 0.000 2.202 184 I HA -0.201 3.969 4.170 -0.001 0.000 0.242 184 I C 2.263 178.301 176.117 -0.133 0.000 1.091 184 I CA 0.603 61.773 61.300 -0.216 0.000 1.368 184 I CB -0.009 37.719 38.000 -0.454 0.000 1.058 184 I HN -0.054 nan 8.210 nan 0.000 0.410 185 I N 0.604 121.124 120.570 -0.083 0.000 2.264 185 I HA -0.315 3.855 4.170 -0.001 0.000 0.248 185 I C 1.895 177.992 176.117 -0.033 0.000 1.111 185 I CA 1.293 62.570 61.300 -0.039 0.000 1.382 185 I CB -0.455 37.544 38.000 -0.002 0.000 1.060 185 I HN 0.238 nan 8.210 nan 0.000 0.418 186 D N 0.857 121.234 120.400 -0.037 0.000 2.144 186 D HA -0.012 4.627 4.640 -0.001 0.000 0.199 186 D C 1.218 177.491 176.300 -0.046 0.000 0.984 186 D CA 0.955 54.932 54.000 -0.038 0.000 0.834 186 D CB -0.040 40.739 40.800 -0.035 0.000 0.955 186 D HN 0.235 nan 8.370 nan 0.000 0.465 190 K N 0.892 121.202 120.400 -0.150 0.000 2.103 190 K HA -0.096 4.224 4.320 -0.001 0.000 0.207 190 K C 0.559 176.877 176.600 -0.471 0.000 1.048 190 K CA 1.676 57.751 56.287 -0.354 0.000 0.930 190 K CB -0.004 32.191 32.500 -0.510 0.000 0.716 190 K HN 0.199 nan 8.250 nan 0.000 0.444 191 Y N -0.027 120.266 120.300 -0.012 0.000 2.524 191 Y HA 0.315 4.865 4.550 -0.001 0.000 0.266 191 Y C 0.004 175.905 175.900 0.002 0.000 1.180 191 Y CA -0.153 57.945 58.100 -0.003 0.000 1.244 191 Y CB 0.588 39.048 38.460 -0.001 0.000 1.125 191 Y HN 0.029 nan 8.280 nan 0.000 0.524 192 R N -0.558 119.989 120.500 0.078 0.000 3.822 192 R HA -0.135 4.204 4.340 -0.001 0.000 0.366 192 R C -1.136 175.200 176.300 0.059 0.000 1.137 192 R CA 0.186 56.320 56.100 0.057 0.000 0.933 192 R CB -2.082 28.252 30.300 0.057 0.000 1.522 192 R HN 0.213 nan 8.270 nan 0.000 0.519 193 L N 0.933 122.195 121.223 0.066 0.000 2.296 193 L HA 0.415 4.755 4.340 -0.001 0.000 0.286 193 L C 0.163 177.055 176.870 0.036 0.000 1.023 193 L CA -0.702 54.172 54.840 0.056 0.000 0.812 193 L CB 1.619 43.720 42.059 0.069 0.000 1.223 193 L HN -0.035 nan 8.230 nan 0.000 0.421 194 E N 5.442 125.659 120.200 0.029 0.000 2.166 194 E HA 0.433 4.783 4.350 -0.001 0.000 0.275 194 E C -2.586 174.026 176.600 0.020 0.000 0.941 194 E CA -2.303 54.108 56.400 0.018 0.000 0.784 194 E CB 1.685 31.392 29.700 0.010 0.000 1.115 194 E HN 0.111 nan 8.360 nan 0.000 0.399 195 P HA 0.136 nan 4.420 nan 0.000 0.271 195 P C -0.339 176.954 177.300 -0.012 0.000 1.220 195 P CA -0.075 63.033 63.100 0.014 0.000 0.768 195 P CB 0.899 32.604 31.700 0.007 0.000 0.848 196 K N 2.259 122.652 120.400 -0.012 0.000 2.504 196 K HA 0.203 4.522 4.320 -0.001 0.000 0.203 196 K C 0.431 176.988 176.600 -0.071 0.000 1.350 196 K CA 0.399 56.659 56.287 -0.046 0.000 0.953 196 K CB 0.894 33.370 32.500 -0.041 0.000 1.243 196 K HN 0.386 nan 8.250 nan 0.000 0.534 197 R N 0.617 121.111 120.500 -0.010 0.000 2.575 197 R HA 0.551 4.890 4.340 -0.001 0.000 0.293 197 R C -0.858 175.518 176.300 0.128 0.000 0.983 197 R CA -0.374 55.745 56.100 0.032 0.000 0.887 197 R CB 2.074 32.408 30.300 0.058 0.000 1.184 197 R HN -0.079 nan 8.270 nan 0.000 0.445 198 I N 1.933 122.494 120.570 -0.016 0.000 2.498 198 I HA 0.294 4.463 4.170 -0.001 0.000 0.290 198 I C -0.708 175.404 176.117 -0.009 0.000 1.032 198 I CA -0.653 60.606 61.300 -0.068 0.000 1.073 198 I CB 2.358 40.261 38.000 -0.161 0.000 1.251 198 I HN 0.456 nan 8.210 nan 0.000 0.426 199 Q N 5.738 125.422 119.800 -0.193 0.000 2.310 199 Q HA 0.507 4.847 4.340 -0.001 0.000 0.270 199 Q C -1.810 174.024 176.000 -0.278 0.000 1.025 199 Q CA -0.581 55.166 55.803 -0.094 0.000 0.772 199 Q CB 1.743 30.484 28.738 0.005 0.000 1.253 199 Q HN 0.454 nan 8.270 nan 0.000 0.450 200 F N 1.979 121.976 119.950 0.078 0.000 2.385 200 F HA 0.453 4.979 4.527 -0.001 0.000 0.336 200 F C -0.051 175.749 175.800 -0.000 0.000 1.100 200 F CA -0.569 57.441 58.000 0.017 0.000 1.116 200 F CB 1.466 40.522 39.000 0.093 0.000 1.166 200 F HN 0.222 nan 8.300 nan 0.000 0.511 201 V N 3.068 123.004 119.914 0.036 0.000 2.459 201 V HA 0.356 4.476 4.120 -0.001 0.000 0.295 201 V C -0.490 175.536 176.094 -0.114 0.000 1.029 201 V CA -0.795 61.513 62.300 0.013 0.000 0.874 201 V CB 1.314 33.118 31.823 -0.031 0.000 0.985 201 V HN 0.650 nan 8.190 nan 0.000 0.438 202 H N 4.991 124.110 119.070 0.082 0.000 2.658 202 H HA 0.264 4.820 4.556 -0.001 0.000 0.337 202 H C -2.063 173.309 175.328 0.072 0.000 1.009 202 H CA -1.630 54.464 56.048 0.077 0.000 1.231 202 H CB 2.600 32.402 29.762 0.067 0.000 1.508 202 H HN 0.344 nan 8.280 nan 0.000 0.517 203 P HA -0.156 nan 4.420 nan 0.000 0.216 203 P C 0.126 177.590 177.300 0.274 0.000 1.157 203 P CA 1.688 64.928 63.100 0.235 0.000 0.880 203 P CB 0.485 32.321 31.700 0.227 0.000 0.791 204 R N -2.685 117.941 120.500 0.210 0.000 2.836 204 R HA 0.312 4.651 4.340 -0.001 0.000 0.269 204 R C 1.173 177.540 176.300 0.111 0.000 1.010 204 R CA -0.164 56.034 56.100 0.163 0.000 0.930 204 R CB 0.827 31.206 30.300 0.132 0.000 1.218 204 R HN -0.175 nan 8.270 nan 0.000 0.473 205 S N -0.565 115.174 115.700 0.066 0.000 2.547 205 S HA -0.122 4.347 4.470 -0.001 0.000 0.235 205 S C 0.609 175.198 174.600 -0.018 0.000 0.980 205 S CA 1.504 59.710 58.200 0.009 0.000 0.941 205 S CB -0.227 62.977 63.200 0.007 0.000 0.763 205 S HN 0.724 nan 8.310 nan 0.000 0.532 206 D N -0.803 119.607 120.400 0.016 0.000 2.535 206 D HA 0.318 4.957 4.640 -0.001 0.000 0.229 206 D C 0.208 176.530 176.300 0.036 0.000 1.238 206 D CA -0.486 53.519 54.000 0.009 0.000 0.824 206 D CB -0.029 40.777 40.800 0.009 0.000 1.045 206 D HN 0.146 nan 8.370 nan 0.000 0.500 207 R N 0.683 121.229 120.500 0.078 0.000 2.787 207 R HA 0.470 4.810 4.340 -0.001 0.000 0.271 207 R C 0.155 176.579 176.300 0.206 0.000 0.993 207 R CA -0.763 55.404 56.100 0.112 0.000 0.993 207 R CB 1.338 31.708 30.300 0.116 0.000 1.155 207 R HN 0.148 nan 8.270 nan 0.000 0.486 208 E N 0.947 121.246 120.200 0.165 0.000 2.397 208 E HA 0.410 4.760 4.350 -0.001 0.000 0.254 208 E C -0.570 176.099 176.600 0.115 0.000 1.231 208 E CA -0.814 55.703 56.400 0.194 0.000 0.954 208 E CB 0.371 30.117 29.700 0.078 0.000 1.024 208 E HN 0.520 nan 8.360 nan 0.000 0.481 209 A N 1.738 124.479 122.820 -0.132 0.000 2.440 209 A HA 0.064 4.383 4.320 -0.001 0.000 0.251 209 A C 0.335 177.866 177.584 -0.088 0.000 1.089 209 A CA -0.416 51.388 52.037 -0.389 0.000 0.779 209 A CB -0.125 18.686 19.000 -0.315 0.000 1.022 209 A HN 0.743 nan 8.150 nan 0.000 0.492 210 N N 0.659 119.321 118.700 -0.062 0.000 2.273 210 N HA 0.093 4.832 4.740 -0.001 0.000 0.192 210 N C -0.241 175.272 175.510 0.006 0.000 1.132 210 N CA 0.471 53.521 53.050 -0.001 0.000 0.887 210 N CB 0.422 38.920 38.487 0.019 0.000 1.048 210 N HN 0.346 nan 8.380 nan 0.000 0.490 211 T N 0.365 114.909 114.554 -0.017 0.000 2.886 211 T HA 0.548 4.897 4.350 -0.001 0.000 0.292 211 T C -1.459 173.205 174.700 -0.059 0.000 1.012 211 T CA -0.648 61.435 62.100 -0.028 0.000 0.982 211 T CB 2.648 71.489 68.868 -0.045 0.000 1.018 211 T HN -0.065 nan 8.240 nan 0.000 0.451 212 V N 4.549 124.402 119.914 -0.100 0.000 2.709 212 V HA 0.641 4.760 4.120 -0.001 0.000 0.308 212 V C -1.336 174.574 176.094 -0.307 0.000 1.062 212 V CA -0.943 61.192 62.300 -0.274 0.000 0.901 212 V CB 1.510 33.096 31.823 -0.394 0.000 1.003 212 V HN 0.776 nan 8.190 nan 0.000 0.425 213 L N 6.449 127.379 121.223 -0.488 0.000 2.307 213 L HA 0.745 5.085 4.340 -0.001 0.000 0.282 213 L C -0.842 175.645 176.870 -0.639 0.000 1.051 213 L CA -0.772 53.633 54.840 -0.726 0.000 0.804 213 L CB 1.792 43.068 42.059 -1.305 0.000 1.197 213 L HN 0.382 nan 8.230 nan 0.000 0.431 214 V N 1.977 121.685 119.914 -0.343 0.000 2.686 214 V HA 0.313 4.433 4.120 -0.001 0.000 0.306 214 V C -0.429 175.878 176.094 0.356 0.000 1.065 214 V CA -0.677 61.648 62.300 0.040 0.000 0.894 214 V CB 2.084 33.970 31.823 0.105 0.000 1.004 214 V HN 0.786 nan 8.190 nan 0.000 0.424 215 E N 2.959 123.437 120.200 0.462 0.000 2.151 215 E HA 0.671 5.020 4.350 -0.001 0.000 0.275 215 E C -0.278 176.424 176.600 0.171 0.000 0.936 215 E CA -0.483 56.112 56.400 0.326 0.000 0.777 215 E CB 1.895 31.691 29.700 0.160 0.000 1.108 215 E HN 0.864 nan 8.360 nan 0.000 0.401 216 G N 5.014 113.907 108.800 0.155 0.000 2.470 216 G HA2 0.446 4.406 3.960 -0.001 0.000 0.320 216 G HA3 0.446 4.406 3.960 -0.001 0.000 0.320 216 G C -0.436 174.508 174.900 0.073 0.000 1.245 216 G CA -0.619 44.538 45.100 0.095 0.000 0.935 216 G HN 0.483 nan 8.290 nan 0.000 0.476 217 I N 1.395 121.988 120.570 0.039 0.000 2.365 217 I HA 0.218 4.388 4.170 -0.001 0.000 0.291 217 I C 0.442 176.578 176.117 0.031 0.000 1.004 217 I CA -1.069 60.245 61.300 0.024 0.000 1.311 217 I CB 1.494 39.492 38.000 -0.002 0.000 1.401 217 I HN 0.428 nan 8.210 nan 0.000 0.491 218 K N 6.191 126.612 120.400 0.034 0.000 2.378 218 K HA 0.021 4.340 4.320 -0.001 0.000 0.288 218 K C 0.137 176.752 176.600 0.024 0.000 1.057 218 K CA 0.534 56.843 56.287 0.038 0.000 0.971 218 K CB 0.023 32.547 32.500 0.040 0.000 0.975 218 K HN 0.514 nan 8.250 nan 0.000 0.475 219 D N 2.270 122.685 120.400 0.025 0.000 2.870 219 D HA -0.140 4.499 4.640 -0.001 0.000 0.228 219 D C 0.031 176.335 176.300 0.007 0.000 1.147 219 D CA 1.460 55.469 54.000 0.015 0.000 0.757 219 D CB -1.038 39.771 40.800 0.014 0.000 1.091 219 D HN 0.754 nan 8.370 nan 0.000 0.429 220 G N -0.193 108.611 108.800 0.006 0.000 2.562 220 G HA2 0.410 4.370 3.960 -0.001 0.000 0.275 220 G HA3 0.410 4.370 3.960 -0.001 0.000 0.275 220 G C 0.313 175.212 174.900 -0.002 0.000 1.196 220 G CA -0.408 44.691 45.100 -0.002 0.000 0.908 220 G HN -0.124 nan 8.290 nan 0.000 0.524 221 K N 0.615 121.010 120.400 -0.007 0.000 2.144 221 K HA 0.371 4.691 4.320 -0.001 0.000 0.270 221 K C -2.183 174.414 176.600 -0.005 0.000 1.005 221 K CA -2.064 54.219 56.287 -0.006 0.000 0.932 221 K CB 1.225 33.720 32.500 -0.008 0.000 1.021 221 K HN 0.152 nan 8.250 nan 0.000 0.462 222 P HA 0.264 nan 4.420 nan 0.000 0.271 222 P C -0.711 176.591 177.300 0.003 0.000 1.218 222 P CA -0.027 63.075 63.100 0.004 0.000 0.780 222 P CB 0.694 32.399 31.700 0.009 0.000 0.901 223 G N 0.392 109.193 108.800 0.003 0.000 2.163 223 G HA2 0.237 4.196 3.960 -0.001 0.000 0.191 223 G HA3 0.237 4.196 3.960 -0.001 0.000 0.191 223 G C -1.456 173.429 174.900 -0.025 0.000 1.517 223 G CA -0.693 44.408 45.100 0.002 0.000 1.024 223 G HN 0.353 nan 8.290 nan 0.000 0.664 224 V N 1.978 121.871 119.914 -0.035 0.000 2.532 224 V HA 0.659 4.778 4.120 -0.001 0.000 0.295 224 V C 0.372 176.361 176.094 -0.174 0.000 1.041 224 V CA -0.670 61.532 62.300 -0.164 0.000 0.926 224 V CB 1.952 33.574 31.823 -0.335 0.000 0.992 224 V HN 0.678 nan 8.190 nan 0.000 0.457 225 K N 3.093 123.364 120.400 -0.217 0.000 2.274 225 K HA 0.514 4.834 4.320 -0.001 0.000 0.262 225 K C -1.559 174.906 176.600 -0.225 0.000 0.961 225 K CA -0.405 55.817 56.287 -0.107 0.000 0.833 225 K CB 1.379 33.865 32.500 -0.023 0.000 1.102 225 K HN 0.560 nan 8.250 nan 0.000 0.436 226 Y N 1.997 122.374 120.300 0.128 0.000 2.477 226 Y HA 0.151 4.700 4.550 -0.001 0.000 0.349 226 Y C 0.489 176.489 175.900 0.167 0.000 0.977 226 Y CA -0.752 57.452 58.100 0.172 0.000 1.214 226 Y CB 0.583 39.170 38.460 0.213 0.000 1.124 226 Y HN 0.224 nan 8.280 nan 0.000 0.521 227 V N 6.369 126.430 119.914 0.245 0.000 2.924 227 V HA 0.086 4.205 4.120 -0.001 0.000 0.305 227 V C -1.746 174.482 176.094 0.225 0.000 1.073 227 V CA -1.703 60.724 62.300 0.212 0.000 1.098 227 V CB 0.661 32.621 31.823 0.228 0.000 1.000 227 V HN 0.589 nan 8.190 nan 0.000 0.484 228 P HA 0.101 nan 4.420 nan 0.000 0.262 228 P C -2.538 174.867 177.300 0.174 0.000 1.182 228 P CA -0.778 62.413 63.100 0.153 0.000 0.761 228 P CB -0.374 31.390 31.700 0.106 0.000 0.795 229 P HA 0.030 nan 4.420 nan 0.000 0.272 229 P C -0.487 176.915 177.300 0.170 0.000 1.223 229 P CA 0.040 63.287 63.100 0.245 0.000 0.784 229 P CB 0.538 32.405 31.700 0.278 0.000 0.923 230 V N 3.647 123.660 119.914 0.165 0.000 2.465 230 V HA 0.196 4.315 4.120 -0.001 0.000 0.279 230 V C 0.590 176.758 176.094 0.124 0.000 1.045 230 V CA -0.421 61.938 62.300 0.098 0.000 0.938 230 V CB 0.707 32.554 31.823 0.041 0.000 0.986 230 V HN 0.342 nan 8.190 nan 0.000 0.467 231 I N 5.586 126.203 120.570 0.078 0.000 2.330 231 I HA 0.240 4.409 4.170 -0.001 0.000 0.289 231 I C 1.002 177.126 176.117 0.013 0.000 1.001 231 I CA -0.212 61.136 61.300 0.079 0.000 1.193 231 I CB 1.280 39.321 38.000 0.068 0.000 1.345 231 I HN 0.356 nan 8.210 nan 0.000 0.461 232 V N 6.605 126.493 119.914 -0.044 0.000 2.307 232 V HA -0.137 3.982 4.120 -0.001 0.000 0.245 232 V C 0.144 176.062 176.094 -0.294 0.000 1.045 232 V CA 1.493 63.640 62.300 -0.255 0.000 1.024 232 V CB -0.681 30.849 31.823 -0.489 0.000 0.651 232 V HN 0.602 nan 8.190 nan 0.000 0.449 233 Y N -0.191 120.186 120.300 0.127 0.000 2.512 233 Y HA 0.550 5.100 4.550 -0.001 0.000 0.348 233 Y C -0.170 175.768 175.900 0.064 0.000 0.990 233 Y CA -2.183 55.975 58.100 0.096 0.000 1.033 233 Y CB 0.833 39.320 38.460 0.045 0.000 1.259 233 Y HN 0.175 nan 8.280 nan 0.000 0.461 234 D N -0.290 120.239 120.400 0.215 0.000 2.411 234 D HA 0.049 4.689 4.640 -0.001 0.000 0.251 234 D C 0.987 177.347 176.300 0.100 0.000 1.201 234 D CA -0.483 53.593 54.000 0.127 0.000 0.996 234 D CB 0.658 41.514 40.800 0.094 0.000 1.101 234 D HN 0.648 nan 8.370 nan 0.000 0.504 235 E N 0.016 120.252 120.200 0.060 0.000 2.118 235 E HA -0.198 4.151 4.350 -0.001 0.000 0.195 235 E C 1.903 178.508 176.600 0.009 0.000 0.992 235 E CA 0.730 57.149 56.400 0.032 0.000 0.804 235 E CB -0.501 29.212 29.700 0.022 0.000 0.741 235 E HN 0.306 nan 8.360 nan 0.000 0.458 236 L N 0.684 121.915 121.223 0.015 0.000 2.127 236 L HA -0.033 4.306 4.340 -0.001 0.000 0.211 236 L C 2.018 178.869 176.870 -0.032 0.000 1.089 236 L CA 2.035 56.873 54.840 -0.004 0.000 0.757 236 L CB -1.282 40.782 42.059 0.009 0.000 0.899 236 L HN 0.543 nan 8.230 nan 0.000 0.434 237 G N -1.897 106.892 108.800 -0.020 0.000 2.159 237 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.227 237 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.227 237 G C 0.442 175.297 174.900 -0.074 0.000 0.986 237 G CA 0.079 45.112 45.100 -0.112 0.000 0.651 237 G HN 0.283 nan 8.290 nan 0.000 0.523 238 E N -0.231 119.981 120.200 0.021 0.000 2.349 238 E HA 0.459 4.808 4.350 -0.001 0.000 0.262 238 E C 0.267 176.972 176.600 0.176 0.000 1.088 238 E CA -0.675 55.745 56.400 0.035 0.000 0.899 238 E CB 0.374 30.102 29.700 0.047 0.000 1.044 238 E HN 0.344 nan 8.360 nan 0.000 0.420 239 Y N 0.444 120.867 120.300 0.204 0.000 2.578 239 Y HA -0.038 4.512 4.550 -0.001 0.000 0.339 239 Y C 1.385 177.320 175.900 0.059 0.000 1.231 239 Y CA 0.072 58.234 58.100 0.104 0.000 1.461 239 Y CB 0.574 39.058 38.460 0.040 0.000 1.323 239 Y HN 0.248 nan 8.280 nan 0.000 0.590 240 T N 5.108 119.779 114.554 0.196 0.000 2.860 240 T HA 0.015 4.365 4.350 -0.001 0.000 0.299 240 T C -1.548 173.192 174.700 0.067 0.000 1.045 240 T CA -1.174 60.987 62.100 0.101 0.000 1.071 240 T CB 0.810 69.709 68.868 0.052 0.000 0.985 240 T HN 0.467 nan 8.240 nan 0.000 0.537 241 P HA -0.074 nan 4.420 nan 0.000 0.217 241 P C 1.652 178.952 177.300 -0.001 0.000 1.150 241 P CA 0.657 63.780 63.100 0.038 0.000 0.832 241 P CB -0.122 31.601 31.700 0.037 0.000 0.787 242 V N -0.242 119.666 119.914 -0.010 0.000 2.343 242 V HA -0.218 3.901 4.120 -0.001 0.000 0.247 242 V C 2.391 178.431 176.094 -0.090 0.000 1.051 242 V CA 1.493 63.772 62.300 -0.035 0.000 1.036 242 V CB -1.263 30.548 31.823 -0.021 0.000 0.654 242 V HN 0.039 nan 8.190 nan 0.000 0.451 243 I N 0.146 120.644 120.570 -0.121 0.000 2.315 243 I HA -0.179 3.991 4.170 -0.001 0.000 0.248 243 I C 2.451 178.364 176.117 -0.341 0.000 1.117 243 I CA 1.609 62.757 61.300 -0.255 0.000 1.404 243 I CB -1.075 36.723 38.000 -0.336 0.000 1.071 243 I HN 0.376 nan 8.210 nan 0.000 0.419 244 K N 0.680 120.949 120.400 -0.218 0.000 2.148 244 K HA -0.218 4.102 4.320 -0.001 0.000 0.204 244 K C 1.913 178.379 176.600 -0.224 0.000 1.050 244 K CA 1.576 57.708 56.287 -0.258 0.000 0.942 244 K CB -0.057 32.477 32.500 0.057 0.000 0.724 244 K HN 0.411 nan 8.250 nan 0.000 0.446 245 E N 1.104 121.236 120.200 -0.113 0.000 2.152 245 E HA -0.126 4.223 4.350 -0.001 0.000 0.192 245 E C 1.656 178.192 176.600 -0.106 0.000 0.983 245 E CA 1.088 57.452 56.400 -0.062 0.000 0.818 245 E CB -0.224 29.459 29.700 -0.029 0.000 0.758 245 E HN 0.259 nan 8.360 nan 0.000 0.467 246 I N 0.282 120.750 120.570 -0.170 0.000 2.406 246 I HA -0.129 4.041 4.170 -0.001 0.000 0.249 246 I C 2.124 178.123 176.117 -0.196 0.000 1.122 246 I CA 0.741 61.943 61.300 -0.163 0.000 1.431 246 I CB -0.022 37.882 38.000 -0.161 0.000 1.087 246 I HN 0.172 nan 8.210 nan 0.000 0.424 247 L N -0.949 120.056 121.223 -0.363 0.000 2.209 247 L HA -0.106 4.233 4.340 -0.001 0.000 0.207 247 L C 1.711 178.484 176.870 -0.161 0.000 1.094 247 L CA 0.970 55.583 54.840 -0.378 0.000 0.790 247 L CB -0.280 41.348 42.059 -0.718 0.000 0.932 247 L HN 0.245 nan 8.230 nan 0.000 0.447 248 Y N -0.498 119.801 120.300 -0.002 0.000 2.430 248 Y HA 0.520 5.070 4.550 -0.001 0.000 0.248 248 Y C 1.298 177.199 175.900 0.002 0.000 1.108 248 Y CA -0.371 57.734 58.100 0.008 0.000 1.264 248 Y CB -0.274 38.194 38.460 0.013 0.000 1.172 248 Y HN 0.109 nan 8.280 nan 0.000 0.520 249 G N 0.000 108.853 108.800 0.088 0.000 5.446 249 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 249 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 249 G CA 0.000 45.130 45.100 0.050 0.000 0.502 249 G HN 0.000 nan 8.290 nan 0.000 0.925