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 3jpp_1_A DATA FIRST_RESID 10 DATA SEQUENCE TLNGGITDML TELANFEKNV SQAIHKYNAY RKAASVIAKY PHKIKSGAEA DATA SEQUENCE KKLPGVGTKI AEKIDEFLAT GKLRKLEKIR QDDTSSSINF LTRVSGIGPS DATA SEQUENCE AARKFVDEGI KTLEDLRKNE DKLNHHQRIG LKYFGDFEKR IPREEMLQMQ DATA SEQUENCE DIVLNEVKKV DSEYIATVCG SFRRGAESSG DMDVLLTHPS FTSESTKQPK DATA SEQUENCE LLHQVVEQLQ KVHFITDTLS KGETKFMGVC QLPSKNDEKE YPHRRIDIRL DATA SEQUENCE IPKDQYYCGV LYFTGSDIFN KNMRAHALEK GFTINEYTIR PLGVTGVAGE DATA SEQUENCE PLPVDSEKDI FDYIQWKYRE PKDRSE 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.718 174.700 0.030 0.000 1.109 10 T CA 0.000 62.113 62.100 0.021 0.000 1.349 10 T CB 0.000 68.878 68.868 0.017 0.000 0.612 11 L N 2.035 123.275 121.223 0.028 0.000 2.056 11 L HA 0.433 4.478 4.340 -0.492 0.000 0.207 11 L C 0.761 177.669 176.870 0.064 0.000 1.078 11 L CA 1.699 56.562 54.840 0.038 0.000 0.749 11 L CB -0.376 41.698 42.059 0.025 0.000 0.901 11 L HN 0.343 nan 8.230 nan 0.000 0.433 12 N N -0.875 117.865 118.700 0.066 0.000 2.497 12 N HA 0.191 4.636 4.740 -0.492 0.000 0.284 12 N C 1.269 176.802 175.510 0.038 0.000 1.459 12 N CA 0.677 53.772 53.050 0.074 0.000 0.899 12 N CB 0.628 39.169 38.487 0.090 0.000 1.316 12 N HN 0.331 nan 8.380 nan 0.000 0.500 13 G N 0.761 109.587 108.800 0.042 0.000 2.505 13 G HA2 -0.275 3.390 3.960 -0.492 0.000 0.220 13 G HA3 -0.275 3.390 3.960 -0.492 0.000 0.220 13 G C 1.484 176.384 174.900 0.000 0.000 1.145 13 G CA 1.320 46.435 45.100 0.025 0.000 0.761 13 G HN 0.394 nan 8.290 nan 0.000 0.571 14 G N 1.058 109.890 108.800 0.053 0.000 2.459 14 G HA2 -0.214 3.451 3.960 -0.492 0.000 0.217 14 G HA3 -0.214 3.451 3.960 -0.492 0.000 0.217 14 G C 1.793 176.394 174.900 -0.498 0.000 1.183 14 G CA 0.945 46.063 45.100 0.031 0.000 0.776 14 G HN 0.448 nan 8.290 nan 0.000 0.552 15 I N 1.502 121.807 120.570 -0.442 0.000 2.163 15 I HA -0.209 3.666 4.170 -0.492 0.000 0.243 15 I C 3.254 179.197 176.117 -0.289 0.000 1.085 15 I CA 1.863 62.870 61.300 -0.490 0.000 1.347 15 I CB -0.643 37.240 38.000 -0.194 0.000 1.044 15 I HN 0.367 nan 8.210 nan 0.000 0.408 16 T N -2.195 112.269 114.554 -0.151 0.000 2.821 16 T HA -0.171 3.884 4.350 -0.492 0.000 0.267 16 T C 1.562 176.206 174.700 -0.093 0.000 1.046 16 T CA 1.357 63.405 62.100 -0.086 0.000 1.139 16 T CB -0.429 68.418 68.868 -0.034 0.000 0.871 16 T HN 0.199 nan 8.240 nan 0.000 0.454 17 D N 1.009 121.344 120.400 -0.108 0.000 2.097 17 D HA -0.072 4.273 4.640 -0.492 0.000 0.195 17 D C 2.013 178.245 176.300 -0.113 0.000 0.989 17 D CA 1.218 55.172 54.000 -0.077 0.000 0.827 17 D CB -0.467 40.305 40.800 -0.046 0.000 0.966 17 D HN 0.418 nan 8.370 nan 0.000 0.456 18 M N 0.160 119.625 119.600 -0.226 0.000 2.108 18 M HA -0.174 4.011 4.480 -0.492 0.000 0.261 18 M C 1.935 178.125 176.300 -0.183 0.000 1.066 18 M CA 1.325 56.486 55.300 -0.233 0.000 1.107 18 M CB -0.049 32.291 32.600 -0.434 0.000 1.356 18 M HN -0.010 nan 8.290 nan 0.000 0.406 19 L N -0.633 120.497 121.223 -0.155 0.000 2.093 19 L HA -0.169 3.876 4.340 -0.492 0.000 0.208 19 L C 2.310 179.133 176.870 -0.078 0.000 1.085 19 L CA 1.461 56.245 54.840 -0.092 0.000 0.755 19 L CB -0.953 41.109 42.059 0.005 0.000 0.904 19 L HN 0.327 nan 8.230 nan 0.000 0.435 20 T N -1.091 113.437 114.554 -0.043 0.000 2.821 20 T HA -0.209 3.846 4.350 -0.492 0.000 0.267 20 T C 1.784 176.491 174.700 0.011 0.000 1.046 20 T CA 1.231 63.335 62.100 0.007 0.000 1.139 20 T CB -0.034 68.845 68.868 0.017 0.000 0.871 20 T HN 0.343 nan 8.240 nan 0.000 0.454 21 E N 0.469 120.651 120.200 -0.030 0.000 2.106 21 E HA -0.041 4.014 4.350 -0.492 0.000 0.192 21 E C 2.080 178.662 176.600 -0.030 0.000 0.984 21 E CA 0.641 57.036 56.400 -0.008 0.000 0.806 21 E CB -0.115 29.571 29.700 -0.024 0.000 0.750 21 E HN 0.420 nan 8.360 nan 0.000 0.458 22 L N 0.232 121.341 121.223 -0.190 0.000 2.056 22 L HA -0.149 3.896 4.340 -0.492 0.000 0.207 22 L C 2.613 179.349 176.870 -0.223 0.000 1.078 22 L CA 1.032 55.639 54.840 -0.389 0.000 0.749 22 L CB -0.419 41.031 42.059 -1.015 0.000 0.901 22 L HN 0.199 nan 8.230 nan 0.000 0.433 23 A N 0.244 123.008 122.820 -0.094 0.000 1.877 23 A HA -0.217 3.808 4.320 -0.492 0.000 0.216 23 A C 2.059 179.861 177.584 0.364 0.000 1.186 23 A CA 1.910 54.104 52.037 0.261 0.000 0.620 23 A CB -0.575 18.567 19.000 0.238 0.000 0.822 23 A HN 0.432 nan 8.150 nan 0.000 0.443 24 N N -0.872 117.971 118.700 0.238 0.000 2.120 24 N HA -0.153 4.291 4.740 -0.492 0.000 0.188 24 N C 1.487 177.072 175.510 0.124 0.000 1.024 24 N CA 1.608 54.760 53.050 0.170 0.000 0.852 24 N CB -0.670 37.897 38.487 0.132 0.000 1.003 24 N HN 0.588 nan 8.380 nan 0.000 0.424 25 F N 2.544 122.509 119.950 0.025 0.000 2.095 25 F HA -0.159 4.072 4.527 -0.493 0.000 0.298 25 F C 2.136 177.959 175.800 0.037 0.000 1.104 25 F CA 1.399 59.409 58.000 0.016 0.000 1.232 25 F CB 0.030 39.024 39.000 -0.011 0.000 0.987 25 F HN -0.083 nan 8.300 nan 0.000 0.475 26 E N 0.674 120.922 120.200 0.079 0.000 2.110 26 E HA -0.226 3.829 4.350 -0.492 0.000 0.193 26 E C 2.123 178.679 176.600 -0.073 0.000 0.988 26 E CA 1.185 57.596 56.400 0.018 0.000 0.804 26 E CB -0.447 29.437 29.700 0.307 0.000 0.745 26 E HN 0.518 nan 8.360 nan 0.000 0.458 27 K N 0.539 120.903 120.400 -0.060 0.000 2.007 27 K HA -0.071 3.954 4.320 -0.492 0.000 0.206 27 K C 1.732 178.191 176.600 -0.235 0.000 1.047 27 K CA 1.070 57.212 56.287 -0.241 0.000 0.937 27 K CB 0.145 32.281 32.500 -0.607 0.000 0.718 27 K HN -0.022 nan 8.250 nan 0.000 0.438 28 N N 0.152 118.732 118.700 -0.200 0.000 2.207 28 N HA -0.093 4.352 4.740 -0.492 0.000 0.182 28 N C 1.848 177.243 175.510 -0.192 0.000 1.020 28 N CA 1.138 54.089 53.050 -0.165 0.000 0.858 28 N CB -0.013 38.418 38.487 -0.094 0.000 0.991 28 N HN 0.038 nan 8.380 nan 0.000 0.427 29 V N 0.349 120.071 119.914 -0.322 0.000 2.436 29 V HA 0.050 3.875 4.120 -0.492 0.000 0.240 29 V C 1.991 177.854 176.094 -0.384 0.000 1.040 29 V CA 1.099 63.169 62.300 -0.384 0.000 1.052 29 V CB -0.448 31.008 31.823 -0.611 0.000 0.707 29 V HN 0.162 nan 8.190 nan 0.000 0.469 30 S N -1.043 114.349 115.700 -0.514 0.000 2.489 30 S HA -0.051 4.124 4.470 -0.492 0.000 0.228 30 S C 0.786 175.292 174.600 -0.157 0.000 0.995 30 S CA 0.180 58.208 58.200 -0.286 0.000 0.934 30 S CB -0.205 62.855 63.200 -0.233 0.000 0.771 30 S HN 0.668 nan 8.310 nan 0.000 0.522 31 Q N -0.542 119.158 119.800 -0.168 0.000 2.453 31 Q HA -0.213 3.832 4.340 -0.492 0.000 0.294 31 Q C -0.206 175.744 176.000 -0.083 0.000 1.295 31 Q CA 0.477 56.206 55.803 -0.123 0.000 0.853 31 Q CB -1.759 26.917 28.738 -0.104 0.000 1.193 31 Q HN 0.534 nan 8.270 nan 0.000 0.461 32 A N 0.453 123.241 122.820 -0.054 0.000 2.923 32 A HA 0.412 4.437 4.320 -0.492 0.000 0.343 32 A C 0.710 178.310 177.584 0.027 0.000 1.199 32 A CA -0.394 51.644 52.037 0.002 0.000 0.878 32 A CB 0.179 19.214 19.000 0.059 0.000 1.104 32 A HN 0.381 nan 8.150 nan 0.000 0.483 33 I N 0.879 121.409 120.570 -0.068 0.000 2.315 33 I HA -0.261 3.614 4.170 -0.492 0.000 0.251 33 I C 2.035 178.178 176.117 0.042 0.000 1.125 33 I CA 1.871 63.154 61.300 -0.029 0.000 1.392 33 I CB -0.132 37.767 38.000 -0.170 0.000 1.065 33 I HN 0.699 nan 8.210 nan 0.000 0.424 34 H N 0.426 119.569 119.070 0.121 0.000 2.428 34 H HA -0.033 4.227 4.556 -0.493 0.000 0.296 34 H C 2.163 177.530 175.328 0.065 0.000 1.062 34 H CA 1.132 57.227 56.048 0.079 0.000 1.350 34 H CB -0.192 29.594 29.762 0.040 0.000 1.403 34 H HN 0.407 nan 8.280 nan 0.000 0.533 35 K N 0.212 120.729 120.400 0.195 0.000 2.103 35 K HA -0.131 3.894 4.320 -0.492 0.000 0.204 35 K C 2.102 178.850 176.600 0.246 0.000 1.052 35 K CA 0.763 57.137 56.287 0.144 0.000 0.945 35 K CB -0.159 32.467 32.500 0.210 0.000 0.722 35 K HN 0.205 nan 8.250 nan 0.000 0.443 36 Y N 2.796 123.193 120.300 0.162 0.000 2.097 36 Y HA -0.250 4.006 4.550 -0.490 0.000 0.282 36 Y C 1.743 177.735 175.900 0.153 0.000 1.152 36 Y CA 1.596 59.801 58.100 0.174 0.000 1.136 36 Y CB -0.477 38.031 38.460 0.080 0.000 0.975 36 Y HN 0.043 nan 8.280 nan 0.000 0.498 37 N N 0.639 119.269 118.700 -0.117 0.000 2.244 37 N HA -0.135 4.309 4.740 -0.492 0.000 0.183 37 N C 1.984 177.426 175.510 -0.113 0.000 1.016 37 N CA 1.278 54.194 53.050 -0.224 0.000 0.866 37 N CB -0.595 37.873 38.487 -0.033 0.000 0.980 37 N HN 0.570 nan 8.380 nan 0.000 0.430 38 A N 0.472 123.254 122.820 -0.063 0.000 1.877 38 A HA -0.156 3.869 4.320 -0.492 0.000 0.216 38 A C 1.870 179.367 177.584 -0.146 0.000 1.186 38 A CA 1.111 53.070 52.037 -0.129 0.000 0.620 38 A CB -0.888 17.986 19.000 -0.210 0.000 0.822 38 A HN 0.245 nan 8.150 nan 0.000 0.443 39 Y N 0.085 120.367 120.300 -0.031 0.000 2.242 39 Y HA -0.144 4.110 4.550 -0.493 0.000 0.291 39 Y C 2.634 178.489 175.900 -0.075 0.000 1.137 39 Y CA 1.605 59.686 58.100 -0.031 0.000 1.181 39 Y CB -0.353 38.116 38.460 0.015 0.000 0.989 39 Y HN 0.274 nan 8.280 nan 0.000 0.527 40 R N 0.145 120.641 120.500 -0.007 0.000 2.081 40 R HA -0.166 3.879 4.340 -0.492 0.000 0.235 40 R C 2.271 178.545 176.300 -0.044 0.000 1.131 40 R CA 1.628 57.677 56.100 -0.085 0.000 0.960 40 R CB -0.324 29.816 30.300 -0.268 0.000 0.856 40 R HN 0.252 nan 8.270 nan 0.000 0.436 41 K N 1.089 121.459 120.400 -0.050 0.000 2.026 41 K HA -0.125 3.900 4.320 -0.492 0.000 0.208 41 K C 2.149 178.742 176.600 -0.013 0.000 1.048 41 K CA 1.466 57.737 56.287 -0.027 0.000 0.929 41 K CB -0.144 32.338 32.500 -0.030 0.000 0.713 41 K HN 0.164 nan 8.250 nan 0.000 0.439 42 A N 1.258 124.071 122.820 -0.011 0.000 1.883 42 A HA -0.143 3.882 4.320 -0.492 0.000 0.217 42 A C 2.399 179.984 177.584 0.002 0.000 1.186 42 A CA 2.089 54.122 52.037 -0.006 0.000 0.624 42 A CB -0.999 18.008 19.000 0.011 0.000 0.822 42 A HN 0.532 nan 8.150 nan 0.000 0.444 43 A N -0.871 121.959 122.820 0.017 0.000 1.883 43 A HA -0.149 3.876 4.320 -0.492 0.000 0.217 43 A C 2.511 180.099 177.584 0.007 0.000 1.186 43 A CA 2.379 54.421 52.037 0.008 0.000 0.624 43 A CB -1.092 17.915 19.000 0.012 0.000 0.822 43 A HN 0.598 nan 8.150 nan 0.000 0.444 44 S N -0.655 115.049 115.700 0.008 0.000 2.356 44 S HA -0.143 4.032 4.470 -0.492 0.000 0.223 44 S C 1.924 176.536 174.600 0.021 0.000 1.032 44 S CA 1.758 59.968 58.200 0.016 0.000 1.005 44 S CB -0.572 62.640 63.200 0.020 0.000 0.867 44 S HN 0.336 nan 8.310 nan 0.000 0.449 45 V N 1.978 121.900 119.914 0.013 0.000 2.392 45 V HA -0.146 3.679 4.120 -0.492 0.000 0.249 45 V C 2.234 178.342 176.094 0.023 0.000 1.059 45 V CA 1.871 64.179 62.300 0.014 0.000 1.051 45 V CB -0.662 31.156 31.823 -0.009 0.000 0.658 45 V HN 0.523 nan 8.190 nan 0.000 0.455 46 I N 0.328 120.902 120.570 0.007 0.000 2.500 46 I HA -0.102 3.773 4.170 -0.492 0.000 0.252 46 I C 2.555 178.717 176.117 0.075 0.000 1.142 46 I CA 1.113 62.425 61.300 0.020 0.000 1.451 46 I CB -0.446 37.544 38.000 -0.017 0.000 1.093 46 I HN 0.275 nan 8.210 nan 0.000 0.430 47 A N 0.528 123.376 122.820 0.047 0.000 2.066 47 A HA -0.195 3.830 4.320 -0.492 0.000 0.218 47 A C 2.334 179.947 177.584 0.050 0.000 1.157 47 A CA 1.340 53.402 52.037 0.043 0.000 0.670 47 A CB -0.320 18.693 19.000 0.022 0.000 0.804 47 A HN 0.318 nan 8.150 nan 0.000 0.453 48 K N -1.919 118.519 120.400 0.062 0.000 2.243 48 K HA -0.026 3.999 4.320 -0.492 0.000 0.201 48 K C 0.021 176.674 176.600 0.087 0.000 1.051 48 K CA -0.214 56.104 56.287 0.051 0.000 0.970 48 K CB -0.134 32.391 32.500 0.041 0.000 0.755 48 K HN 0.344 nan 8.250 nan 0.000 0.465 49 Y N 3.231 123.520 120.300 -0.018 0.000 2.805 49 Y HA -0.020 4.232 4.550 -0.495 0.000 0.331 49 Y C -1.900 173.967 175.900 -0.054 0.000 1.241 49 Y CA -1.951 56.142 58.100 -0.012 0.000 1.546 49 Y CB 0.903 39.380 38.460 0.029 0.000 1.248 49 Y HN 0.130 nan 8.280 nan 0.000 0.559 50 P HA 0.019 nan 4.420 nan 0.000 0.255 50 P C -0.820 176.040 177.300 -0.733 0.000 1.357 50 P CA 0.840 63.631 63.100 -0.515 0.000 0.839 50 P CB 0.212 31.599 31.700 -0.521 0.000 1.356 51 H N -0.394 118.370 119.070 -0.511 0.000 2.821 51 H HA 0.301 4.563 4.556 -0.490 0.000 0.373 51 H C -0.208 175.102 175.328 -0.031 0.000 1.165 51 H CA -0.855 55.004 56.048 -0.314 0.000 1.154 51 H CB 2.275 31.767 29.762 -0.450 0.000 1.765 51 H HN -0.101 nan 8.280 nan 0.000 0.549 52 K N 2.893 123.389 120.400 0.160 0.000 2.338 52 K HA 0.192 4.217 4.320 -0.492 0.000 0.290 52 K C -0.041 176.683 176.600 0.206 0.000 1.069 52 K CA -0.343 56.038 56.287 0.157 0.000 0.941 52 K CB -0.026 32.535 32.500 0.102 0.000 1.023 52 K HN 0.436 nan 8.250 nan 0.000 0.477 53 I N 5.353 126.070 120.570 0.245 0.000 2.752 53 I HA -0.132 3.743 4.170 -0.492 0.000 0.289 53 I C 1.107 177.307 176.117 0.138 0.000 1.197 53 I CA 0.703 62.131 61.300 0.213 0.000 1.432 53 I CB 0.570 38.656 38.000 0.144 0.000 1.359 53 I HN 0.673 nan 8.210 nan 0.000 0.571 54 K N 3.773 124.240 120.400 0.111 0.000 2.354 54 K HA 0.136 4.161 4.320 -0.492 0.000 0.194 54 K C 0.035 176.671 176.600 0.061 0.000 1.038 54 K CA 0.166 56.499 56.287 0.076 0.000 1.052 54 K CB 0.419 32.953 32.500 0.057 0.000 0.861 54 K HN 0.798 nan 8.250 nan 0.000 0.535 55 S N -2.500 113.234 115.700 0.057 0.000 2.595 55 S HA 0.302 4.476 4.470 -0.492 0.000 0.270 55 S C 0.789 175.407 174.600 0.029 0.000 1.145 55 S CA -0.593 57.633 58.200 0.043 0.000 0.825 55 S CB 0.978 64.196 63.200 0.030 0.000 1.107 55 S HN 0.041 nan 8.310 nan 0.000 0.461 56 G N 0.687 109.503 108.800 0.028 0.000 2.422 56 G HA2 0.129 3.794 3.960 -0.492 0.000 0.218 56 G HA3 0.129 3.794 3.960 -0.492 0.000 0.218 56 G C 1.464 176.362 174.900 -0.003 0.000 1.146 56 G CA 1.025 46.134 45.100 0.015 0.000 0.769 56 G HN 1.343 nan 8.290 nan 0.000 0.547 57 A N 0.813 123.634 122.820 0.002 0.000 1.883 57 A HA -0.085 3.940 4.320 -0.492 0.000 0.217 57 A C 2.149 179.724 177.584 -0.016 0.000 1.186 57 A CA 2.051 54.086 52.037 -0.004 0.000 0.624 57 A CB -0.517 18.485 19.000 0.003 0.000 0.822 57 A HN 0.472 nan 8.150 nan 0.000 0.444 58 E N -0.250 119.943 120.200 -0.011 0.000 2.110 58 E HA -0.137 3.918 4.350 -0.492 0.000 0.193 58 E C 2.075 178.614 176.600 -0.101 0.000 0.988 58 E CA 1.038 57.427 56.400 -0.019 0.000 0.804 58 E CB -0.230 29.486 29.700 0.026 0.000 0.745 58 E HN 0.550 nan 8.360 nan 0.000 0.458 59 A N 1.187 123.942 122.820 -0.108 0.000 1.968 59 A HA -0.132 3.893 4.320 -0.492 0.000 0.217 59 A C 2.061 179.565 177.584 -0.132 0.000 1.169 59 A CA 1.261 53.194 52.037 -0.173 0.000 0.638 59 A CB -0.338 18.598 19.000 -0.107 0.000 0.812 59 A HN 0.144 nan 8.150 nan 0.000 0.446 60 K N 0.103 120.458 120.400 -0.075 0.000 2.442 60 K HA -0.097 3.928 4.320 -0.492 0.000 0.198 60 K C 1.606 178.174 176.600 -0.053 0.000 1.044 60 K CA 1.101 57.356 56.287 -0.053 0.000 0.948 60 K CB -0.096 32.386 32.500 -0.029 0.000 0.762 60 K HN 0.466 nan 8.250 nan 0.000 0.472 61 K N 0.278 120.639 120.400 -0.065 0.000 2.155 61 K HA -0.008 4.017 4.320 -0.492 0.000 0.203 61 K C 0.444 177.013 176.600 -0.051 0.000 1.052 61 K CA 0.439 56.699 56.287 -0.044 0.000 0.948 61 K CB -0.018 32.465 32.500 -0.029 0.000 0.728 61 K HN 0.132 nan 8.250 nan 0.000 0.448 62 L N 3.828 124.989 121.223 -0.103 0.000 2.416 62 L HA 0.106 4.151 4.340 -0.492 0.000 0.272 62 L C -2.031 174.807 176.870 -0.053 0.000 1.161 62 L CA -1.942 52.843 54.840 -0.091 0.000 0.845 62 L CB 0.027 41.983 42.059 -0.171 0.000 1.119 62 L HN -0.035 nan 8.230 nan 0.000 0.464 63 P HA 0.073 nan 4.420 nan 0.000 0.271 63 P C 0.649 177.936 177.300 -0.021 0.000 1.226 63 P CA 0.493 63.584 63.100 -0.014 0.000 0.765 63 P CB 1.312 33.015 31.700 0.005 0.000 0.835 64 G N 2.058 110.842 108.800 -0.028 0.000 2.253 64 G HA2 -0.171 3.493 3.960 -0.492 0.000 0.209 64 G HA3 -0.171 3.493 3.960 -0.492 0.000 0.209 64 G C -0.251 174.619 174.900 -0.049 0.000 0.997 64 G CA -0.258 44.820 45.100 -0.036 0.000 0.640 64 G HN 0.508 nan 8.290 nan 0.000 0.496 65 V N 2.225 122.110 119.914 -0.049 0.000 2.311 65 V HA 0.707 4.532 4.120 -0.492 0.000 0.275 65 V C 1.118 177.186 176.094 -0.044 0.000 1.022 65 V CA 0.186 62.456 62.300 -0.050 0.000 0.830 65 V CB 0.722 32.508 31.823 -0.062 0.000 1.012 65 V HN 0.660 nan 8.190 nan 0.000 0.452 66 G N 3.128 111.902 108.800 -0.044 0.000 2.641 66 G HA2 0.339 4.004 3.960 -0.492 0.000 0.239 66 G HA3 0.339 4.004 3.960 -0.492 0.000 0.239 66 G C 0.981 175.868 174.900 -0.021 0.000 1.402 66 G CA 0.354 45.433 45.100 -0.034 0.000 1.046 66 G HN 0.494 nan 8.290 nan 0.000 0.565 67 T N 0.502 115.047 114.554 -0.015 0.000 2.777 67 T HA -0.062 3.993 4.350 -0.492 0.000 0.266 67 T C 2.411 177.115 174.700 0.007 0.000 1.040 67 T CA 1.083 63.181 62.100 -0.003 0.000 1.141 67 T CB -0.098 68.769 68.868 -0.001 0.000 0.868 67 T HN 0.212 nan 8.240 nan 0.000 0.444 68 K N 1.068 121.471 120.400 0.005 0.000 2.026 68 K HA 0.062 4.087 4.320 -0.492 0.000 0.208 68 K C 2.262 178.891 176.600 0.048 0.000 1.048 68 K CA 1.121 57.423 56.287 0.026 0.000 0.929 68 K CB -0.663 31.848 32.500 0.018 0.000 0.713 68 K HN 0.386 nan 8.250 nan 0.000 0.439 69 I N 0.888 121.479 120.570 0.035 0.000 2.315 69 I HA -0.220 3.655 4.170 -0.492 0.000 0.248 69 I C 2.411 178.555 176.117 0.045 0.000 1.117 69 I CA 0.829 62.169 61.300 0.067 0.000 1.404 69 I CB -0.348 37.678 38.000 0.043 0.000 1.071 69 I HN 0.053 nan 8.210 nan 0.000 0.419 70 A N 0.473 123.305 122.820 0.021 0.000 1.902 70 A HA -0.240 3.785 4.320 -0.492 0.000 0.217 70 A C 2.226 179.830 177.584 0.033 0.000 1.181 70 A CA 1.679 53.727 52.037 0.017 0.000 0.623 70 A CB -0.547 18.455 19.000 0.004 0.000 0.818 70 A HN 0.407 nan 8.150 nan 0.000 0.443 71 E N -0.274 119.948 120.200 0.036 0.000 2.051 71 E HA -0.198 3.857 4.350 -0.492 0.000 0.192 71 E C 2.080 178.715 176.600 0.058 0.000 0.991 71 E CA 1.427 57.852 56.400 0.042 0.000 0.799 71 E CB -0.115 29.609 29.700 0.039 0.000 0.748 71 E HN 0.587 nan 8.360 nan 0.000 0.449 72 K N 0.303 120.744 120.400 0.069 0.000 2.097 72 K HA -0.127 3.898 4.320 -0.492 0.000 0.206 72 K C 2.128 178.793 176.600 0.108 0.000 1.049 72 K CA 0.984 57.322 56.287 0.085 0.000 0.933 72 K CB -0.104 32.449 32.500 0.088 0.000 0.717 72 K HN 0.172 nan 8.250 nan 0.000 0.442 73 I N 1.416 122.038 120.570 0.087 0.000 2.286 73 I HA -0.269 3.606 4.170 -0.492 0.000 0.248 73 I C 1.732 177.934 176.117 0.141 0.000 1.115 73 I CA 1.108 62.473 61.300 0.109 0.000 1.392 73 I CB -0.247 37.787 38.000 0.058 0.000 1.065 73 I HN 0.167 nan 8.210 nan 0.000 0.418 74 D N 0.541 120.997 120.400 0.093 0.000 2.097 74 D HA -0.223 4.121 4.640 -0.492 0.000 0.195 74 D C 1.992 178.340 176.300 0.078 0.000 0.989 74 D CA 1.224 55.269 54.000 0.075 0.000 0.827 74 D CB -0.169 40.660 40.800 0.048 0.000 0.966 74 D HN 0.410 nan 8.370 nan 0.000 0.456 75 E N -0.327 119.925 120.200 0.086 0.000 2.077 75 E HA -0.188 3.867 4.350 -0.492 0.000 0.193 75 E C 2.056 178.708 176.600 0.086 0.000 0.989 75 E CA 0.596 57.039 56.400 0.072 0.000 0.800 75 E CB -0.167 29.577 29.700 0.074 0.000 0.746 75 E HN 0.166 nan 8.360 nan 0.000 0.452 76 F N 1.058 121.013 119.950 0.007 0.000 2.134 76 F HA -0.150 4.083 4.527 -0.490 0.000 0.299 76 F C 1.922 177.728 175.800 0.010 0.000 1.097 76 F CA 1.313 59.317 58.000 0.007 0.000 1.264 76 F CB -0.089 38.917 39.000 0.009 0.000 1.001 76 F HN 0.001 nan 8.300 nan 0.000 0.479 77 L N -0.389 120.904 121.223 0.117 0.000 2.093 77 L HA -0.161 3.883 4.340 -0.492 0.000 0.208 77 L C 2.739 179.572 176.870 -0.061 0.000 1.085 77 L CA 1.022 55.879 54.840 0.027 0.000 0.755 77 L CB -1.118 40.999 42.059 0.096 0.000 0.904 77 L HN 0.232 nan 8.230 nan 0.000 0.435 78 A N 0.031 122.828 122.820 -0.038 0.000 1.873 78 A HA -0.177 3.848 4.320 -0.492 0.000 0.215 78 A C 2.344 179.876 177.584 -0.086 0.000 1.186 78 A CA 2.272 54.282 52.037 -0.045 0.000 0.616 78 A CB -0.709 18.281 19.000 -0.016 0.000 0.823 78 A HN 0.482 nan 8.150 nan 0.000 0.442 79 T N -5.813 108.668 114.554 -0.123 0.000 2.990 79 T HA 0.439 4.494 4.350 -0.492 0.000 0.250 79 T C 1.335 175.894 174.700 -0.236 0.000 1.041 79 T CA 1.103 63.120 62.100 -0.139 0.000 1.010 79 T CB 0.492 69.307 68.868 -0.088 0.000 1.003 79 T HN 1.762 nan 8.240 nan 0.000 0.499 80 G N 2.182 110.707 108.800 -0.457 0.000 2.141 80 G HA2 -0.198 3.467 3.960 -0.492 0.000 0.242 80 G HA3 -0.198 3.467 3.960 -0.492 0.000 0.242 80 G C -0.120 174.402 174.900 -0.630 0.000 0.982 80 G CA 0.444 45.120 45.100 -0.708 0.000 0.662 80 G HN 1.016 nan 8.290 nan 0.000 0.527 81 K N -2.035 118.148 120.400 -0.363 0.000 2.614 81 K HA 0.814 4.839 4.320 -0.492 0.000 0.293 81 K C -1.957 174.721 176.600 0.130 0.000 1.045 81 K CA -1.331 54.959 56.287 0.005 0.000 0.880 81 K CB 1.219 33.713 32.500 -0.010 0.000 1.552 81 K HN 0.627 nan 8.250 nan 0.000 0.404 82 L N 1.598 122.905 121.223 0.140 0.000 2.406 82 L HA 0.481 4.526 4.340 -0.492 0.000 0.272 82 L C 0.763 177.650 176.870 0.028 0.000 0.980 82 L CA -0.287 54.610 54.840 0.094 0.000 0.831 82 L CB 1.822 43.938 42.059 0.096 0.000 1.253 82 L HN 0.769 nan 8.230 nan 0.000 0.406 83 R N 2.100 122.607 120.500 0.013 0.000 2.091 83 R HA -0.176 3.869 4.340 -0.492 0.000 0.238 83 R C 1.695 177.976 176.300 -0.032 0.000 1.136 83 R CA 1.967 58.062 56.100 -0.008 0.000 0.959 83 R CB -0.102 30.195 30.300 -0.005 0.000 0.856 83 R HN 0.625 nan 8.270 nan 0.000 0.437 84 K N 1.028 121.402 120.400 -0.044 0.000 2.074 84 K HA -0.177 3.848 4.320 -0.492 0.000 0.209 84 K C 1.950 178.459 176.600 -0.152 0.000 1.048 84 K CA 1.399 57.629 56.287 -0.096 0.000 0.926 84 K CB -0.073 32.368 32.500 -0.098 0.000 0.713 84 K HN 0.151 nan 8.250 nan 0.000 0.444 85 L N 0.713 121.866 121.223 -0.117 0.000 2.044 85 L HA -0.139 3.906 4.340 -0.492 0.000 0.205 85 L C 2.519 179.343 176.870 -0.077 0.000 1.075 85 L CA 0.914 55.681 54.840 -0.122 0.000 0.747 85 L CB -0.469 41.550 42.059 -0.067 0.000 0.903 85 L HN 0.230 nan 8.230 nan 0.000 0.435 86 E N 0.517 120.693 120.200 -0.040 0.000 2.114 86 E HA -0.319 3.736 4.350 -0.492 0.000 0.199 86 E C 2.035 178.617 176.600 -0.030 0.000 1.008 86 E CA 1.571 57.958 56.400 -0.022 0.000 0.810 86 E CB -0.207 29.485 29.700 -0.012 0.000 0.739 86 E HN 0.422 nan 8.360 nan 0.000 0.456 87 K N 0.694 121.066 120.400 -0.047 0.000 2.057 87 K HA -0.077 3.948 4.320 -0.492 0.000 0.206 87 K C 2.318 178.888 176.600 -0.050 0.000 1.050 87 K CA 0.806 57.067 56.287 -0.043 0.000 0.935 87 K CB -0.120 32.350 32.500 -0.049 0.000 0.715 87 K HN 0.021 nan 8.250 nan 0.000 0.439 88 I N 1.045 121.552 120.570 -0.106 0.000 2.226 88 I HA -0.281 3.594 4.170 -0.492 0.000 0.245 88 I C 2.407 178.521 176.117 -0.006 0.000 1.100 88 I CA 1.249 62.488 61.300 -0.103 0.000 1.374 88 I CB -0.195 37.626 38.000 -0.299 0.000 1.057 88 I HN 0.185 nan 8.210 nan 0.000 0.413 89 R N 0.384 120.877 120.500 -0.012 0.000 2.120 89 R HA -0.185 3.860 4.340 -0.492 0.000 0.234 89 R C 2.161 178.473 176.300 0.020 0.000 1.123 89 R CA 1.220 57.330 56.100 0.017 0.000 0.975 89 R CB -0.290 30.016 30.300 0.011 0.000 0.866 89 R HN 0.534 nan 8.270 nan 0.000 0.446 90 Q N 0.388 120.194 119.800 0.010 0.000 2.311 90 Q HA -0.063 3.982 4.340 -0.492 0.000 0.203 90 Q C -0.019 175.994 176.000 0.021 0.000 0.954 90 Q CA 0.307 56.117 55.803 0.011 0.000 0.885 90 Q CB 0.060 28.801 28.738 0.004 0.000 0.963 90 Q HN 0.189 nan 8.270 nan 0.000 0.471 91 D N 1.059 121.478 120.400 0.032 0.000 2.358 91 D HA -0.052 4.293 4.640 -0.492 0.000 0.258 91 D C 0.327 176.660 176.300 0.056 0.000 1.223 91 D CA 0.054 54.083 54.000 0.048 0.000 0.886 91 D CB 0.710 41.553 40.800 0.072 0.000 1.120 91 D HN -0.019 nan 8.370 nan 0.000 0.482 92 D N 2.422 122.848 120.400 0.043 0.000 2.097 92 D HA -0.146 4.199 4.640 -0.492 0.000 0.195 92 D C 1.651 177.985 176.300 0.056 0.000 0.989 92 D CA 1.237 55.261 54.000 0.041 0.000 0.827 92 D CB -0.190 40.626 40.800 0.027 0.000 0.966 92 D HN 0.461 nan 8.370 nan 0.000 0.456 93 T N 0.914 115.504 114.554 0.060 0.000 2.652 93 T HA -0.120 3.934 4.350 -0.492 0.000 0.267 93 T C 2.285 177.035 174.700 0.083 0.000 1.039 93 T CA 1.568 63.706 62.100 0.065 0.000 1.153 93 T CB -0.311 68.590 68.868 0.056 0.000 0.863 93 T HN 0.042 nan 8.240 nan 0.000 0.428 94 S N 1.413 117.179 115.700 0.111 0.000 2.359 94 S HA -0.124 4.051 4.470 -0.492 0.000 0.224 94 S C 2.518 177.205 174.600 0.145 0.000 1.035 94 S CA 1.328 59.621 58.200 0.155 0.000 1.018 94 S CB -0.472 62.889 63.200 0.269 0.000 0.876 94 S HN 0.439 nan 8.310 nan 0.000 0.448 95 S N 1.516 117.290 115.700 0.124 0.000 2.356 95 S HA -0.069 4.106 4.470 -0.492 0.000 0.223 95 S C 2.251 176.937 174.600 0.143 0.000 1.032 95 S CA 1.231 59.503 58.200 0.119 0.000 1.005 95 S CB -0.412 62.834 63.200 0.076 0.000 0.867 95 S HN 0.483 nan 8.310 nan 0.000 0.449 96 S N 1.516 117.289 115.700 0.121 0.000 2.356 96 S HA 0.018 4.193 4.470 -0.492 0.000 0.223 96 S C 1.819 176.523 174.600 0.174 0.000 1.032 96 S CA 1.010 59.303 58.200 0.153 0.000 1.005 96 S CB -0.414 62.849 63.200 0.105 0.000 0.867 96 S HN 0.400 nan 8.310 nan 0.000 0.449 97 I N 1.957 122.597 120.570 0.117 0.000 2.226 97 I HA -0.204 3.671 4.170 -0.492 0.000 0.245 97 I C 2.310 178.474 176.117 0.078 0.000 1.100 97 I CA 0.906 62.255 61.300 0.081 0.000 1.374 97 I CB -0.464 37.558 38.000 0.036 0.000 1.057 97 I HN 0.255 nan 8.210 nan 0.000 0.413 98 N N 0.817 119.582 118.700 0.108 0.000 2.069 98 N HA -0.224 4.221 4.740 -0.492 0.000 0.191 98 N C 1.821 177.414 175.510 0.138 0.000 1.031 98 N CA 1.480 54.597 53.050 0.112 0.000 0.852 98 N CB -0.453 38.123 38.487 0.147 0.000 1.018 98 N HN 0.256 nan 8.380 nan 0.000 0.423 99 F N 2.015 121.999 119.950 0.057 0.000 2.069 99 F HA -0.087 4.145 4.527 -0.491 0.000 0.298 99 F C 2.193 178.023 175.800 0.050 0.000 1.113 99 F CA 1.148 59.184 58.000 0.060 0.000 1.214 99 F CB -0.654 38.360 39.000 0.023 0.000 0.978 99 F HN -0.052 nan 8.300 nan 0.000 0.474 100 L N 0.149 121.242 121.223 -0.217 0.000 2.079 100 L HA -0.251 3.794 4.340 -0.492 0.000 0.210 100 L C 2.472 179.217 176.870 -0.209 0.000 1.081 100 L CA 1.900 56.554 54.840 -0.311 0.000 0.752 100 L CB -1.416 40.620 42.059 -0.038 0.000 0.896 100 L HN 0.376 nan 8.230 nan 0.000 0.433 101 T N -3.118 111.378 114.554 -0.096 0.000 3.025 101 T HA -0.163 3.892 4.350 -0.492 0.000 0.270 101 T C 1.772 176.449 174.700 -0.040 0.000 1.126 101 T CA 0.678 62.746 62.100 -0.053 0.000 1.105 101 T CB -0.315 68.532 68.868 -0.036 0.000 0.884 101 T HN 0.332 nan 8.240 nan 0.000 0.522 102 R N 0.465 120.925 120.500 -0.067 0.000 2.276 102 R HA 0.211 4.256 4.340 -0.492 0.000 0.203 102 R C 0.101 176.483 176.300 0.138 0.000 1.017 102 R CA -0.017 56.111 56.100 0.048 0.000 1.010 102 R CB -0.014 30.362 30.300 0.126 0.000 0.900 102 R HN 0.313 nan 8.270 nan 0.000 0.469 103 V N 1.449 121.389 119.914 0.044 0.000 2.488 103 V HA 0.010 3.835 4.120 -0.492 0.000 0.277 103 V C 0.501 176.659 176.094 0.106 0.000 1.046 103 V CA -0.257 62.113 62.300 0.117 0.000 0.986 103 V CB 1.519 33.313 31.823 -0.047 0.000 0.989 103 V HN 0.117 nan 8.190 nan 0.000 0.475 104 S N 4.132 119.958 115.700 0.210 0.000 2.515 104 S HA 0.413 4.588 4.470 -0.492 0.000 0.285 104 S C 1.224 175.876 174.600 0.086 0.000 1.265 104 S CA 0.771 59.110 58.200 0.230 0.000 1.079 104 S CB -0.138 63.315 63.200 0.421 0.000 0.877 104 S HN 1.584 nan 8.310 nan 0.000 0.493 105 G N 4.226 112.869 108.800 -0.262 0.000 2.278 105 G HA2 -0.176 3.489 3.960 -0.492 0.000 0.210 105 G HA3 -0.176 3.489 3.960 -0.492 0.000 0.210 105 G C 0.076 174.839 174.900 -0.228 0.000 1.000 105 G CA -0.091 44.630 45.100 -0.632 0.000 0.635 105 G HN 0.713 nan 8.290 nan 0.000 0.495 106 I N 2.534 123.051 120.570 -0.088 0.000 2.307 106 I HA 0.560 4.435 4.170 -0.492 0.000 0.289 106 I C 1.136 177.231 176.117 -0.036 0.000 1.021 106 I CA -0.181 61.116 61.300 -0.006 0.000 1.224 106 I CB 1.207 39.238 38.000 0.052 0.000 1.376 106 I HN 0.195 nan 8.210 nan 0.000 0.470 107 G N 6.209 114.978 108.800 -0.051 0.000 2.568 107 G HA2 0.390 4.055 3.960 -0.492 0.000 0.293 107 G HA3 0.390 4.055 3.960 -0.492 0.000 0.293 107 G C -2.091 172.771 174.900 -0.064 0.000 1.347 107 G CA -1.146 43.913 45.100 -0.069 0.000 1.039 107 G HN 0.317 nan 8.290 nan 0.000 0.523 108 P HA -0.139 nan 4.420 nan 0.000 0.216 108 P C 2.235 179.486 177.300 -0.082 0.000 1.153 108 P CA 1.937 64.984 63.100 -0.089 0.000 0.858 108 P CB 0.210 31.839 31.700 -0.118 0.000 0.789 109 S N -1.118 114.527 115.700 -0.092 0.000 2.355 109 S HA -0.141 4.034 4.470 -0.492 0.000 0.222 109 S C 1.994 176.511 174.600 -0.139 0.000 1.031 109 S CA 1.373 59.510 58.200 -0.104 0.000 0.993 109 S CB -1.075 62.065 63.200 -0.100 0.000 0.859 109 S HN 0.061 nan 8.310 nan 0.000 0.453 110 A N 1.313 124.045 122.820 -0.147 0.000 1.933 110 A HA 0.180 4.205 4.320 -0.492 0.000 0.218 110 A C 2.417 179.895 177.584 -0.178 0.000 1.175 110 A CA 1.880 53.764 52.037 -0.255 0.000 0.628 110 A CB -1.306 17.617 19.000 -0.129 0.000 0.814 110 A HN 0.720 nan 8.150 nan 0.000 0.444 111 A N -0.195 122.629 122.820 0.007 0.000 1.858 111 A HA -0.181 3.844 4.320 -0.492 0.000 0.216 111 A C 2.262 179.881 177.584 0.058 0.000 1.190 111 A CA 1.798 53.901 52.037 0.110 0.000 0.617 111 A CB -0.529 18.501 19.000 0.049 0.000 0.827 111 A HN 0.544 nan 8.150 nan 0.000 0.443 112 R N -0.205 120.284 120.500 -0.020 0.000 2.120 112 R HA -0.146 3.899 4.340 -0.492 0.000 0.234 112 R C 2.218 178.488 176.300 -0.049 0.000 1.123 112 R CA 1.835 57.920 56.100 -0.026 0.000 0.975 112 R CB -0.217 30.054 30.300 -0.049 0.000 0.866 112 R HN 0.573 nan 8.270 nan 0.000 0.446 113 K N -0.446 119.871 120.400 -0.138 0.000 2.025 113 K HA -0.129 3.896 4.320 -0.492 0.000 0.207 113 K C 1.734 178.242 176.600 -0.153 0.000 1.049 113 K CA 1.449 57.614 56.287 -0.203 0.000 0.933 113 K CB -0.130 32.153 32.500 -0.362 0.000 0.714 113 K HN 0.057 nan 8.250 nan 0.000 0.438 114 F N 0.912 120.850 119.950 -0.021 0.000 2.134 114 F HA -0.179 4.052 4.527 -0.492 0.000 0.299 114 F C 2.228 178.024 175.800 -0.007 0.000 1.097 114 F CA 0.834 58.825 58.000 -0.016 0.000 1.264 114 F CB -0.765 38.222 39.000 -0.021 0.000 1.001 114 F HN -0.162 nan 8.300 nan 0.000 0.479 115 V N -0.111 119.910 119.914 0.179 0.000 2.594 115 V HA -0.262 3.563 4.120 -0.492 0.000 0.253 115 V C 1.808 177.943 176.094 0.068 0.000 1.069 115 V CA 1.887 64.252 62.300 0.108 0.000 1.082 115 V CB -0.595 31.276 31.823 0.081 0.000 0.680 115 V HN 0.229 nan 8.190 nan 0.000 0.469 116 D N 0.098 120.525 120.400 0.045 0.000 2.224 116 D HA -0.103 4.242 4.640 -0.492 0.000 0.205 116 D C 1.977 178.296 176.300 0.032 0.000 0.965 116 D CA 0.888 54.901 54.000 0.022 0.000 0.852 116 D CB -0.073 40.723 40.800 -0.007 0.000 0.947 116 D HN 0.570 nan 8.370 nan 0.000 0.494 117 E N -0.535 119.700 120.200 0.058 0.000 2.479 117 E HA 0.246 4.301 4.350 -0.492 0.000 0.193 117 E C 1.082 177.722 176.600 0.065 0.000 1.049 117 E CA 0.236 56.675 56.400 0.065 0.000 0.870 117 E CB 0.511 30.273 29.700 0.102 0.000 0.944 117 E HN 0.212 nan 8.360 nan 0.000 0.492 118 G N 1.844 110.682 108.800 0.063 0.000 2.159 118 G HA2 -0.290 3.375 3.960 -0.492 0.000 0.256 118 G HA3 -0.290 3.375 3.960 -0.492 0.000 0.256 118 G C 0.239 175.168 174.900 0.047 0.000 0.977 118 G CA -0.143 44.985 45.100 0.046 0.000 0.652 118 G HN 0.270 nan 8.290 nan 0.000 0.531 119 I N 0.582 121.198 120.570 0.078 0.000 2.281 119 I HA 0.335 4.210 4.170 -0.492 0.000 0.293 119 I C 1.000 177.150 176.117 0.055 0.000 1.085 119 I CA -0.076 61.249 61.300 0.042 0.000 1.257 119 I CB 1.013 39.033 38.000 0.033 0.000 1.430 119 I HN 0.068 nan 8.210 nan 0.000 0.489 120 K N 3.223 123.644 120.400 0.035 0.000 2.517 120 K HA 0.168 4.193 4.320 -0.492 0.000 0.210 120 K C 0.210 176.860 176.600 0.084 0.000 1.166 120 K CA -0.018 56.310 56.287 0.069 0.000 1.030 120 K CB 1.063 33.595 32.500 0.054 0.000 0.974 120 K HN 0.694 nan 8.250 nan 0.000 0.585 121 T N -2.564 112.011 114.554 0.035 0.000 2.887 121 T HA 0.262 4.317 4.350 -0.492 0.000 0.292 121 T C 0.655 175.385 174.700 0.051 0.000 1.087 121 T CA -0.897 61.210 62.100 0.013 0.000 1.009 121 T CB 1.429 70.242 68.868 -0.091 0.000 1.203 121 T HN -0.088 nan 8.240 nan 0.000 0.518 122 L N 0.797 122.047 121.223 0.046 0.000 2.042 122 L HA 0.049 4.094 4.340 -0.492 0.000 0.210 122 L C 2.600 179.419 176.870 -0.084 0.000 1.076 122 L CA 2.258 57.082 54.840 -0.026 0.000 0.749 122 L CB -0.975 41.041 42.059 -0.072 0.000 0.893 122 L HN 0.980 nan 8.230 nan 0.000 0.432 123 E N -0.827 119.326 120.200 -0.078 0.000 2.058 123 E HA -0.258 3.797 4.350 -0.492 0.000 0.194 123 E C 1.699 178.254 176.600 -0.075 0.000 0.997 123 E CA 1.588 57.945 56.400 -0.073 0.000 0.801 123 E CB -0.062 29.600 29.700 -0.065 0.000 0.746 123 E HN 0.568 nan 8.360 nan 0.000 0.450 124 D N 0.625 120.981 120.400 -0.073 0.000 2.097 124 D HA -0.177 4.168 4.640 -0.492 0.000 0.195 124 D C 2.199 178.426 176.300 -0.122 0.000 0.989 124 D CA 0.903 54.856 54.000 -0.079 0.000 0.827 124 D CB -0.331 40.431 40.800 -0.063 0.000 0.966 124 D HN 0.282 nan 8.370 nan 0.000 0.456 125 L N 0.441 121.565 121.223 -0.164 0.000 2.042 125 L HA -0.161 3.884 4.340 -0.492 0.000 0.210 125 L C 2.676 179.440 176.870 -0.176 0.000 1.076 125 L CA 1.177 55.874 54.840 -0.239 0.000 0.749 125 L CB -0.278 41.614 42.059 -0.278 0.000 0.893 125 L HN -0.048 nan 8.230 nan 0.000 0.432 126 R N 0.759 121.177 120.500 -0.137 0.000 2.083 126 R HA -0.180 3.865 4.340 -0.492 0.000 0.237 126 R C 2.025 178.272 176.300 -0.088 0.000 1.137 126 R CA 1.713 57.747 56.100 -0.110 0.000 0.951 126 R CB -0.283 29.961 30.300 -0.094 0.000 0.851 126 R HN 0.444 nan 8.270 nan 0.000 0.434 127 K N -0.232 120.122 120.400 -0.078 0.000 2.505 127 K HA 0.057 4.082 4.320 -0.492 0.000 0.192 127 K C 0.435 177.002 176.600 -0.054 0.000 1.025 127 K CA 0.687 56.940 56.287 -0.057 0.000 1.086 127 K CB 0.318 32.790 32.500 -0.047 0.000 0.840 127 K HN 0.048 nan 8.250 nan 0.000 0.514 128 N N 1.392 120.047 118.700 -0.074 0.000 2.305 128 N HA 0.049 4.494 4.740 -0.492 0.000 0.248 128 N C -0.086 175.384 175.510 -0.066 0.000 1.290 128 N CA -0.006 53.006 53.050 -0.062 0.000 0.873 128 N CB 0.843 39.284 38.487 -0.077 0.000 1.261 128 N HN 0.292 nan 8.380 nan 0.000 0.504 129 E N 1.149 121.308 120.200 -0.068 0.000 2.187 129 E HA -0.224 3.831 4.350 -0.492 0.000 0.199 129 E C 1.214 177.803 176.600 -0.019 0.000 1.004 129 E CA 1.424 57.790 56.400 -0.058 0.000 0.813 129 E CB 0.124 29.791 29.700 -0.055 0.000 0.736 129 E HN 0.457 nan 8.360 nan 0.000 0.468 130 D N 0.970 121.366 120.400 -0.007 0.000 2.190 130 D HA -0.228 4.117 4.640 -0.492 0.000 0.200 130 D C 1.068 177.391 176.300 0.039 0.000 0.992 130 D CA 1.202 55.211 54.000 0.015 0.000 0.854 130 D CB -0.274 40.534 40.800 0.013 0.000 0.936 130 D HN 0.165 nan 8.370 nan 0.000 0.462 131 K N -0.061 120.371 120.400 0.053 0.000 2.476 131 K HA 0.250 4.275 4.320 -0.492 0.000 0.196 131 K C 0.256 176.958 176.600 0.171 0.000 1.025 131 K CA -0.099 56.260 56.287 0.120 0.000 1.138 131 K CB 0.529 33.142 32.500 0.188 0.000 0.860 131 K HN 0.218 nan 8.250 nan 0.000 0.515 132 L N 2.022 123.303 121.223 0.097 0.000 2.334 132 L HA 0.239 4.284 4.340 -0.492 0.000 0.276 132 L C 0.152 177.078 176.870 0.093 0.000 1.014 132 L CA -1.220 53.683 54.840 0.105 0.000 0.815 132 L CB 1.206 43.275 42.059 0.016 0.000 1.268 132 L HN 0.140 nan 8.230 nan 0.000 0.428 133 N N -0.625 118.138 118.700 0.106 0.000 2.327 133 N HA -0.026 4.418 4.740 -0.492 0.000 0.257 133 N C 0.799 176.392 175.510 0.137 0.000 1.281 133 N CA -0.160 52.959 53.050 0.114 0.000 0.942 133 N CB 0.212 38.763 38.487 0.106 0.000 1.199 133 N HN 0.572 nan 8.380 nan 0.000 0.532 134 H N -1.326 117.793 119.070 0.082 0.000 2.290 134 H HA -0.189 4.071 4.556 -0.492 0.000 0.298 134 H C 1.961 177.370 175.328 0.135 0.000 1.087 134 H CA 2.540 58.640 56.048 0.086 0.000 1.291 134 H CB -0.617 29.188 29.762 0.073 0.000 1.369 134 H HN 0.810 nan 8.280 nan 0.000 0.492 135 H N -0.310 118.743 119.070 -0.028 0.000 2.289 135 H HA -0.171 4.089 4.556 -0.493 0.000 0.296 135 H C 2.287 177.581 175.328 -0.058 0.000 1.091 135 H CA 1.744 57.754 56.048 -0.063 0.000 1.274 135 H CB 0.120 29.897 29.762 0.025 0.000 1.364 135 H HN 0.520 nan 8.280 nan 0.000 0.490 136 Q N -0.078 119.814 119.800 0.154 0.000 2.181 136 Q HA -0.206 3.839 4.340 -0.492 0.000 0.205 136 Q C 2.498 178.508 176.000 0.017 0.000 0.980 136 Q CA 1.476 57.321 55.803 0.069 0.000 0.862 136 Q CB -0.093 28.672 28.738 0.044 0.000 0.905 136 Q HN 0.440 nan 8.270 nan 0.000 0.429 137 R N 0.439 120.922 120.500 -0.028 0.000 2.075 137 R HA -0.118 3.927 4.340 -0.492 0.000 0.232 137 R C 1.955 178.167 176.300 -0.146 0.000 1.126 137 R CA 1.096 57.141 56.100 -0.091 0.000 0.963 137 R CB 0.062 30.313 30.300 -0.080 0.000 0.858 137 R HN 0.170 nan 8.270 nan 0.000 0.435 138 I N 0.335 120.805 120.570 -0.167 0.000 2.439 138 I HA -0.048 3.827 4.170 -0.492 0.000 0.251 138 I C 2.320 178.425 176.117 -0.019 0.000 1.139 138 I CA 1.312 62.528 61.300 -0.140 0.000 1.438 138 I CB -1.577 36.371 38.000 -0.086 0.000 1.085 138 I HN 0.369 nan 8.210 nan 0.000 0.427 139 G N 1.208 110.071 108.800 0.105 0.000 2.418 139 G HA2 -0.236 3.429 3.960 -0.492 0.000 0.217 139 G HA3 -0.236 3.429 3.960 -0.492 0.000 0.217 139 G C 1.737 176.667 174.900 0.049 0.000 1.158 139 G CA 0.550 45.770 45.100 0.201 0.000 0.771 139 G HN 0.329 nan 8.290 nan 0.000 0.545 140 L N 0.790 121.992 121.223 -0.036 0.000 2.056 140 L HA 0.128 4.173 4.340 -0.492 0.000 0.207 140 L C 2.634 179.413 176.870 -0.152 0.000 1.078 140 L CA 2.390 57.180 54.840 -0.083 0.000 0.749 140 L CB -0.576 41.399 42.059 -0.139 0.000 0.901 140 L HN 0.238 nan 8.230 nan 0.000 0.433 141 K N -1.225 118.997 120.400 -0.296 0.000 2.074 141 K HA -0.239 3.786 4.320 -0.492 0.000 0.209 141 K C 0.885 177.111 176.600 -0.623 0.000 1.048 141 K CA 2.006 57.982 56.287 -0.518 0.000 0.926 141 K CB -0.238 31.796 32.500 -0.777 0.000 0.713 141 K HN 0.432 nan 8.250 nan 0.000 0.444 142 Y N -0.474 119.575 120.300 -0.418 0.000 2.658 142 Y HA 0.110 4.365 4.550 -0.491 0.000 0.276 142 Y C 1.009 176.526 175.900 -0.639 0.000 1.167 142 Y CA -0.972 56.705 58.100 -0.704 0.000 1.230 142 Y CB -0.420 37.190 38.460 -1.416 0.000 1.144 142 Y HN 0.067 nan 8.280 nan 0.000 0.529 143 F N 1.046 120.825 119.950 -0.285 0.000 2.063 143 F HA -0.240 3.993 4.527 -0.491 0.000 0.298 143 F C 2.221 177.997 175.800 -0.040 0.000 1.109 143 F CA 2.240 60.164 58.000 -0.125 0.000 1.212 143 F CB -0.583 38.373 39.000 -0.074 0.000 0.973 143 F HN 0.161 nan 8.300 nan 0.000 0.480 144 G N -0.444 108.342 108.800 -0.023 0.000 2.433 144 G HA2 -0.283 3.382 3.960 -0.492 0.000 0.216 144 G HA3 -0.283 3.382 3.960 -0.492 0.000 0.216 144 G C 1.371 176.218 174.900 -0.087 0.000 1.186 144 G CA 1.046 46.102 45.100 -0.073 0.000 0.779 144 G HN 0.368 nan 8.290 nan 0.000 0.543 145 D N 0.425 120.802 120.400 -0.038 0.000 2.123 145 D HA -0.080 4.265 4.640 -0.492 0.000 0.196 145 D C 2.120 178.517 176.300 0.161 0.000 0.992 145 D CA 0.555 54.584 54.000 0.048 0.000 0.833 145 D CB -0.365 40.479 40.800 0.074 0.000 0.954 145 D HN 0.244 nan 8.370 nan 0.000 0.455 146 F N 1.328 121.254 119.950 -0.040 0.000 2.494 146 F HA -0.024 4.210 4.527 -0.489 0.000 0.298 146 F C 2.173 177.901 175.800 -0.120 0.000 1.106 146 F CA 0.389 58.347 58.000 -0.070 0.000 1.452 146 F CB -0.458 38.515 39.000 -0.044 0.000 1.085 146 F HN 0.013 nan 8.300 nan 0.000 0.569 147 E N 0.365 120.559 120.200 -0.011 0.000 2.299 147 E HA -0.040 4.015 4.350 -0.492 0.000 0.193 147 E C 0.685 177.277 176.600 -0.014 0.000 0.998 147 E CA 0.234 56.584 56.400 -0.083 0.000 0.851 147 E CB 0.110 29.686 29.700 -0.208 0.000 0.795 147 E HN 0.350 nan 8.360 nan 0.000 0.492 148 K N 1.541 121.953 120.400 0.020 0.000 2.258 148 K HA 0.160 4.185 4.320 -0.492 0.000 0.264 148 K C 0.533 177.153 176.600 0.034 0.000 1.007 148 K CA -0.308 55.999 56.287 0.032 0.000 0.941 148 K CB 0.859 33.389 32.500 0.051 0.000 0.966 148 K HN -0.182 nan 8.250 nan 0.000 0.480 149 R N 1.530 122.048 120.500 0.030 0.000 2.543 149 R HA 0.375 4.420 4.340 -0.492 0.000 0.268 149 R C 0.206 176.525 176.300 0.032 0.000 1.067 149 R CA -0.480 55.635 56.100 0.025 0.000 1.142 149 R CB 0.380 30.694 30.300 0.023 0.000 1.110 149 R HN 0.550 nan 8.270 nan 0.000 0.549 150 I N 3.229 123.814 120.570 0.024 0.000 2.354 150 I HA 0.246 4.120 4.170 -0.492 0.000 0.286 150 I C -2.128 174.011 176.117 0.037 0.000 1.007 150 I CA -2.344 58.972 61.300 0.026 0.000 1.167 150 I CB 1.848 39.849 38.000 0.002 0.000 1.320 150 I HN 0.108 nan 8.210 nan 0.000 0.458 151 P HA 0.094 nan 4.420 nan 0.000 0.268 151 P C 0.592 177.928 177.300 0.061 0.000 1.205 151 P CA -0.252 62.879 63.100 0.052 0.000 0.771 151 P CB 0.693 32.428 31.700 0.059 0.000 0.858 152 R N 2.905 123.452 120.500 0.078 0.000 2.139 152 R HA -0.239 3.806 4.340 -0.492 0.000 0.243 152 R C 1.830 178.201 176.300 0.117 0.000 1.145 152 R CA 1.769 57.949 56.100 0.133 0.000 0.976 152 R CB -0.172 30.194 30.300 0.110 0.000 0.866 152 R HN 0.557 nan 8.270 nan 0.000 0.449 153 E N 0.298 120.542 120.200 0.073 0.000 2.110 153 E HA -0.214 3.840 4.350 -0.492 0.000 0.193 153 E C 1.448 178.063 176.600 0.025 0.000 0.988 153 E CA 1.426 57.859 56.400 0.056 0.000 0.804 153 E CB 0.120 29.850 29.700 0.050 0.000 0.745 153 E HN 0.469 nan 8.360 nan 0.000 0.458 154 E N -0.393 119.813 120.200 0.011 0.000 2.107 154 E HA -0.138 3.917 4.350 -0.492 0.000 0.191 154 E C 2.112 178.662 176.600 -0.084 0.000 0.982 154 E CA 0.720 57.083 56.400 -0.062 0.000 0.809 154 E CB 0.025 29.685 29.700 -0.066 0.000 0.756 154 E HN 0.328 nan 8.360 nan 0.000 0.459 155 M N 0.459 120.030 119.600 -0.049 0.000 2.149 155 M HA -0.158 4.027 4.480 -0.492 0.000 0.261 155 M C 2.317 178.484 176.300 -0.221 0.000 1.064 155 M CA 1.321 56.532 55.300 -0.148 0.000 1.102 155 M CB -0.773 31.772 32.600 -0.091 0.000 1.369 155 M HN 0.184 nan 8.290 nan 0.000 0.408 156 L N -0.337 120.851 121.223 -0.059 0.000 2.083 156 L HA -0.249 3.796 4.340 -0.492 0.000 0.209 156 L C 2.583 179.400 176.870 -0.088 0.000 1.083 156 L CA 1.246 56.069 54.840 -0.029 0.000 0.752 156 L CB -0.569 41.534 42.059 0.074 0.000 0.899 156 L HN 0.407 nan 8.230 nan 0.000 0.433 157 Q N -0.670 119.074 119.800 -0.094 0.000 2.119 157 Q HA -0.175 3.870 4.340 -0.492 0.000 0.201 157 Q C 2.267 178.165 176.000 -0.169 0.000 0.972 157 Q CA 1.329 57.062 55.803 -0.117 0.000 0.847 157 Q CB -0.155 28.506 28.738 -0.128 0.000 0.903 157 Q HN 0.534 nan 8.270 nan 0.000 0.433 158 M N 0.509 120.007 119.600 -0.171 0.000 2.117 158 M HA -0.220 3.965 4.480 -0.492 0.000 0.262 158 M C 2.390 178.513 176.300 -0.295 0.000 1.065 158 M CA 1.514 56.701 55.300 -0.188 0.000 1.114 158 M CB -0.273 32.307 32.600 -0.032 0.000 1.361 158 M HN 0.213 nan 8.290 nan 0.000 0.408 159 Q N 0.647 120.283 119.800 -0.274 0.000 2.061 159 Q HA -0.267 3.778 4.340 -0.492 0.000 0.204 159 Q C 1.637 177.511 176.000 -0.209 0.000 0.984 159 Q CA 2.140 57.784 55.803 -0.265 0.000 0.846 159 Q CB -0.111 28.450 28.738 -0.295 0.000 0.902 159 Q HN 0.406 nan 8.270 nan 0.000 0.421 160 D N 0.064 120.357 120.400 -0.180 0.000 2.104 160 D HA -0.173 4.172 4.640 -0.492 0.000 0.194 160 D C 1.813 177.997 176.300 -0.193 0.000 0.994 160 D CA 1.507 55.420 54.000 -0.145 0.000 0.830 160 D CB -0.233 40.501 40.800 -0.111 0.000 0.959 160 D HN 0.406 nan 8.370 nan 0.000 0.452 161 I N -0.392 120.006 120.570 -0.286 0.000 2.142 161 I HA -0.235 3.639 4.170 -0.492 0.000 0.240 161 I C 2.547 178.420 176.117 -0.408 0.000 1.078 161 I CA 0.561 61.636 61.300 -0.375 0.000 1.343 161 I CB -0.226 37.421 38.000 -0.589 0.000 1.046 161 I HN -0.034 nan 8.210 nan 0.000 0.405 162 V N 0.719 120.347 119.914 -0.477 0.000 2.287 162 V HA -0.287 3.538 4.120 -0.492 0.000 0.248 162 V C 2.404 178.370 176.094 -0.214 0.000 1.053 162 V CA 1.731 63.817 62.300 -0.356 0.000 1.027 162 V CB -0.512 31.145 31.823 -0.277 0.000 0.646 162 V HN 0.277 nan 8.190 nan 0.000 0.447 163 L N 0.229 121.352 121.223 -0.166 0.000 2.046 163 L HA -0.128 3.917 4.340 -0.492 0.000 0.208 163 L C 2.272 179.088 176.870 -0.090 0.000 1.077 163 L CA 1.787 56.568 54.840 -0.100 0.000 0.747 163 L CB -1.144 40.875 42.059 -0.067 0.000 0.896 163 L HN 0.336 nan 8.230 nan 0.000 0.432 164 N N -0.536 118.100 118.700 -0.108 0.000 2.120 164 N HA -0.166 4.278 4.740 -0.492 0.000 0.188 164 N C 1.711 177.168 175.510 -0.089 0.000 1.024 164 N CA 1.049 54.048 53.050 -0.085 0.000 0.852 164 N CB 0.017 38.450 38.487 -0.090 0.000 1.003 164 N HN 0.366 nan 8.380 nan 0.000 0.424 165 E N 0.799 120.920 120.200 -0.132 0.000 2.106 165 E HA -0.058 3.997 4.350 -0.492 0.000 0.192 165 E C 2.208 178.739 176.600 -0.115 0.000 0.984 165 E CA 0.359 56.684 56.400 -0.127 0.000 0.806 165 E CB -0.374 29.225 29.700 -0.168 0.000 0.750 165 E HN 0.109 nan 8.360 nan 0.000 0.458 166 V N 1.747 121.578 119.914 -0.139 0.000 2.343 166 V HA -0.246 3.578 4.120 -0.492 0.000 0.247 166 V C 2.565 178.649 176.094 -0.016 0.000 1.051 166 V CA 1.877 64.078 62.300 -0.166 0.000 1.036 166 V CB -0.412 31.296 31.823 -0.191 0.000 0.654 166 V HN 0.240 nan 8.190 nan 0.000 0.451 167 K N 0.230 120.633 120.400 0.005 0.000 2.103 167 K HA -0.249 3.776 4.320 -0.492 0.000 0.207 167 K C 2.156 178.789 176.600 0.054 0.000 1.048 167 K CA 1.724 58.041 56.287 0.050 0.000 0.930 167 K CB -0.123 32.386 32.500 0.015 0.000 0.716 167 K HN 0.426 nan 8.250 nan 0.000 0.444 168 K N 0.084 120.493 120.400 0.016 0.000 2.147 168 K HA -0.088 3.937 4.320 -0.492 0.000 0.205 168 K C 1.968 178.594 176.600 0.042 0.000 1.049 168 K CA 1.191 57.487 56.287 0.015 0.000 0.936 168 K CB 0.083 32.574 32.500 -0.015 0.000 0.722 168 K HN -0.003 nan 8.250 nan 0.000 0.446 169 V N 0.787 120.741 119.914 0.066 0.000 2.283 169 V HA -0.114 3.710 4.120 -0.492 0.000 0.243 169 V C 0.644 176.857 176.094 0.199 0.000 1.039 169 V CA 1.202 63.573 62.300 0.118 0.000 1.016 169 V CB -0.114 31.777 31.823 0.115 0.000 0.650 169 V HN 0.354 nan 8.190 nan 0.000 0.449 170 D N -1.581 119.005 120.400 0.310 0.000 2.738 170 D HA 0.121 4.466 4.640 -0.492 0.000 0.218 170 D C 0.915 177.342 176.300 0.213 0.000 1.345 170 D CA 0.585 54.722 54.000 0.229 0.000 0.943 170 D CB 1.976 42.862 40.800 0.142 0.000 1.514 170 D HN 0.141 nan 8.370 nan 0.000 0.585 171 S N 2.771 118.531 115.700 0.100 0.000 2.420 171 S HA -0.200 3.975 4.470 -0.492 0.000 0.237 171 S C 1.093 175.710 174.600 0.028 0.000 1.023 171 S CA 1.104 59.340 58.200 0.060 0.000 0.991 171 S CB -0.149 63.065 63.200 0.022 0.000 0.792 171 S HN 0.595 nan 8.310 nan 0.000 0.488 172 E N -0.323 119.855 120.200 -0.037 0.000 2.502 172 E HA 0.111 4.166 4.350 -0.492 0.000 0.194 172 E C -0.597 175.899 176.600 -0.174 0.000 1.062 172 E CA -0.163 56.130 56.400 -0.179 0.000 0.867 172 E CB 0.011 29.486 29.700 -0.375 0.000 0.888 172 E HN 0.615 nan 8.360 nan 0.000 0.510 173 Y N 0.553 120.866 120.300 0.022 0.000 2.397 173 Y HA 0.158 4.412 4.550 -0.493 0.000 0.335 173 Y C 0.510 176.419 175.900 0.015 0.000 1.213 173 Y CA 0.144 58.294 58.100 0.085 0.000 1.391 173 Y CB 0.582 39.116 38.460 0.124 0.000 1.293 173 Y HN -0.118 nan 8.280 nan 0.000 0.557 174 I N 3.076 123.779 120.570 0.222 0.000 2.439 174 I HA 0.454 4.329 4.170 -0.492 0.000 0.283 174 I C -0.736 175.457 176.117 0.126 0.000 1.023 174 I CA -0.797 60.563 61.300 0.099 0.000 1.100 174 I CB 1.251 39.245 38.000 -0.009 0.000 1.238 174 I HN 0.605 nan 8.210 nan 0.000 0.445 175 A N 4.512 127.388 122.820 0.093 0.000 2.288 175 A HA 0.811 4.836 4.320 -0.492 0.000 0.320 175 A C -0.275 177.369 177.584 0.100 0.000 1.217 175 A CA -0.346 51.744 52.037 0.088 0.000 0.840 175 A CB 0.812 19.824 19.000 0.021 0.000 1.179 175 A HN 0.599 nan 8.150 nan 0.000 0.504 176 T N 2.147 116.796 114.554 0.159 0.000 2.812 176 T HA 0.433 4.488 4.350 -0.492 0.000 0.282 176 T C -0.344 174.457 174.700 0.169 0.000 0.990 176 T CA -0.358 61.853 62.100 0.185 0.000 0.960 176 T CB 1.302 70.345 68.868 0.292 0.000 0.948 176 T HN 0.403 nan 8.240 nan 0.000 0.438 177 V N 3.499 123.484 119.914 0.119 0.000 2.455 177 V HA 0.227 4.052 4.120 -0.492 0.000 0.273 177 V C 0.522 176.705 176.094 0.148 0.000 1.045 177 V CA -0.262 62.070 62.300 0.054 0.000 0.976 177 V CB -0.018 31.707 31.823 -0.165 0.000 0.993 177 V HN 1.092 nan 8.190 nan 0.000 0.475 178 C N 3.176 122.489 119.300 0.022 0.000 2.920 178 C HA 0.931 5.096 4.460 -0.492 0.000 0.114 178 C C 1.473 176.392 174.990 -0.118 0.000 2.675 178 C CA 0.343 59.346 59.018 -0.025 0.000 1.955 178 C CB 0.038 27.740 27.740 -0.062 0.000 3.024 178 C HN 1.227 nan 8.230 nan 0.000 0.366 179 G N 0.991 109.625 108.800 -0.276 0.000 2.598 179 G HA2 -0.290 3.375 3.960 -0.492 0.000 0.269 179 G HA3 -0.290 3.375 3.960 -0.492 0.000 0.269 179 G C 0.981 175.826 174.900 -0.091 0.000 1.289 179 G CA 1.158 46.117 45.100 -0.235 0.000 0.926 179 G HN 1.596 nan 8.290 nan 0.000 0.567 180 S N -0.959 114.704 115.700 -0.062 0.000 2.419 180 S HA -0.077 4.098 4.470 -0.492 0.000 0.233 180 S C 2.126 176.727 174.600 0.003 0.000 1.016 180 S CA 2.126 60.305 58.200 -0.035 0.000 0.974 180 S CB -0.306 62.879 63.200 -0.025 0.000 0.786 180 S HN 1.359 nan 8.310 nan 0.000 0.492 181 F N 2.863 122.757 119.950 -0.094 0.000 2.095 181 F HA 0.011 4.245 4.527 -0.488 0.000 0.298 181 F C 2.638 178.402 175.800 -0.060 0.000 1.104 181 F CA 1.718 59.676 58.000 -0.070 0.000 1.232 181 F CB -0.370 38.590 39.000 -0.068 0.000 0.987 181 F HN 0.139 nan 8.300 nan 0.000 0.475 182 R N 0.299 120.813 120.500 0.024 0.000 2.189 182 R HA -0.027 4.018 4.340 -0.492 0.000 0.223 182 R C 1.923 178.139 176.300 -0.140 0.000 1.092 182 R CA 0.858 56.919 56.100 -0.065 0.000 0.989 182 R CB -0.153 30.177 30.300 0.050 0.000 0.876 182 R HN 0.245 nan 8.270 nan 0.000 0.457 183 R N -0.740 119.680 120.500 -0.133 0.000 2.313 183 R HA 0.087 4.132 4.340 -0.492 0.000 0.199 183 R C 0.701 176.901 176.300 -0.166 0.000 0.958 183 R CA 0.629 56.642 56.100 -0.145 0.000 1.047 183 R CB 0.525 30.748 30.300 -0.129 0.000 0.955 183 R HN 0.476 nan 8.270 nan 0.000 0.481 184 G N 0.691 109.353 108.800 -0.230 0.000 2.159 184 G HA2 -0.332 3.333 3.960 -0.492 0.000 0.256 184 G HA3 -0.332 3.333 3.960 -0.492 0.000 0.256 184 G C 0.329 175.123 174.900 -0.177 0.000 0.977 184 G CA 0.061 45.017 45.100 -0.240 0.000 0.652 184 G HN 0.528 nan 8.290 nan 0.000 0.531 185 A N -0.040 122.701 122.820 -0.132 0.000 2.561 185 A HA 0.469 4.494 4.320 -0.492 0.000 0.234 185 A C 1.343 178.898 177.584 -0.048 0.000 1.055 185 A CA 1.087 53.083 52.037 -0.069 0.000 0.756 185 A CB 0.303 19.284 19.000 -0.032 0.000 0.986 185 A HN 0.272 nan 8.150 nan 0.000 0.505 186 E N 0.116 120.299 120.200 -0.029 0.000 2.482 186 E HA 0.020 4.075 4.350 -0.492 0.000 0.196 186 E C 0.308 176.920 176.600 0.020 0.000 1.047 186 E CA 1.123 57.518 56.400 -0.009 0.000 0.869 186 E CB -0.057 29.636 29.700 -0.011 0.000 0.836 186 E HN 0.781 nan 8.360 nan 0.000 0.520 187 S N -1.566 114.148 115.700 0.023 0.000 2.547 187 S HA 0.623 4.798 4.470 -0.492 0.000 0.270 187 S C -0.516 174.104 174.600 0.033 0.000 1.150 187 S CA -0.865 57.356 58.200 0.035 0.000 0.850 187 S CB 2.216 65.430 63.200 0.024 0.000 1.118 187 S HN -0.140 nan 8.310 nan 0.000 0.461 188 S N 0.224 115.945 115.700 0.035 0.000 2.599 188 S HA 0.726 4.901 4.470 -0.492 0.000 0.294 188 S C 1.077 175.674 174.600 -0.005 0.000 1.094 188 S CA -0.437 57.773 58.200 0.018 0.000 0.931 188 S CB 1.614 64.834 63.200 0.033 0.000 1.093 188 S HN 1.122 nan 8.310 nan 0.000 0.488 189 G N 0.522 109.308 108.800 -0.023 0.000 2.551 189 G HA2 0.216 3.881 3.960 -0.492 0.000 0.216 189 G HA3 0.216 3.881 3.960 -0.492 0.000 0.216 189 G C 0.067 174.926 174.900 -0.068 0.000 1.137 189 G CA 0.690 45.769 45.100 -0.035 0.000 0.798 189 G HN 0.777 nan 8.290 nan 0.000 0.536 190 D N -2.082 118.270 120.400 -0.080 0.000 2.970 190 D HA 0.317 4.662 4.640 -0.492 0.000 0.344 190 D C -0.784 175.455 176.300 -0.103 0.000 1.365 190 D CA -0.868 53.064 54.000 -0.113 0.000 0.910 190 D CB 0.496 41.204 40.800 -0.153 0.000 1.445 190 D HN -0.013 nan 8.370 nan 0.000 0.532 191 M N 0.373 119.908 119.600 -0.108 0.000 2.253 191 M HA 0.438 4.623 4.480 -0.492 0.000 0.314 191 M C -1.932 174.303 176.300 -0.110 0.000 1.019 191 M CA -0.451 54.785 55.300 -0.108 0.000 0.932 191 M CB 1.616 34.175 32.600 -0.067 0.000 1.606 191 M HN 0.226 nan 8.290 nan 0.000 0.430 192 D N 4.854 125.136 120.400 -0.197 0.000 2.408 192 D HA 0.447 4.792 4.640 -0.492 0.000 0.243 192 D C -1.128 175.101 176.300 -0.118 0.000 1.075 192 D CA -0.200 53.606 54.000 -0.324 0.000 0.832 192 D CB 2.510 42.724 40.800 -0.978 0.000 1.162 192 D HN 0.372 nan 8.370 nan 0.000 0.515 193 V N 2.912 122.973 119.914 0.245 0.000 2.444 193 V HA 0.244 4.069 4.120 -0.492 0.000 0.294 193 V C -0.215 176.180 176.094 0.503 0.000 1.022 193 V CA -0.888 61.589 62.300 0.294 0.000 0.850 193 V CB 1.875 33.799 31.823 0.169 0.000 0.992 193 V HN 0.352 nan 8.190 nan 0.000 0.426 194 L N 6.060 127.553 121.223 0.450 0.000 2.292 194 L HA 0.716 4.760 4.340 -0.492 0.000 0.284 194 L C -0.788 176.240 176.870 0.263 0.000 1.065 194 L CA 0.025 55.084 54.840 0.363 0.000 0.806 194 L CB 1.287 43.582 42.059 0.393 0.000 1.175 194 L HN 0.634 nan 8.230 nan 0.000 0.431 195 L N 4.602 125.960 121.223 0.226 0.000 2.362 195 L HA 0.878 4.922 4.340 -0.492 0.000 0.271 195 L C -0.510 176.529 176.870 0.282 0.000 1.002 195 L CA 0.212 55.188 54.840 0.225 0.000 0.818 195 L CB 2.249 44.411 42.059 0.172 0.000 1.298 195 L HN 0.876 nan 8.230 nan 0.000 0.420 196 T N -0.011 114.724 114.554 0.302 0.000 2.900 196 T HA 0.560 4.615 4.350 -0.492 0.000 0.303 196 T C -1.247 173.649 174.700 0.326 0.000 1.142 196 T CA -0.663 61.613 62.100 0.293 0.000 1.007 196 T CB 1.474 70.443 68.868 0.167 0.000 1.156 196 T HN 0.760 nan 8.240 nan 0.000 0.490 197 H N 1.697 120.863 119.070 0.160 0.000 2.954 197 H HA 0.352 4.612 4.556 -0.492 0.000 0.361 197 H C -2.376 172.962 175.328 0.016 0.000 1.122 197 H CA -1.929 54.121 56.048 0.003 0.000 1.217 197 H CB 2.914 32.594 29.762 -0.136 0.000 1.776 197 H HN 0.446 nan 8.280 nan 0.000 0.533 198 P HA -0.100 nan 4.420 nan 0.000 0.221 198 P C 0.961 178.298 177.300 0.061 0.000 1.145 198 P CA 0.871 63.901 63.100 -0.117 0.000 0.795 198 P CB 0.382 31.954 31.700 -0.213 0.000 0.775 199 S N -1.329 114.543 115.700 0.287 0.000 2.515 199 S HA 0.005 4.180 4.470 -0.492 0.000 0.231 199 S C 0.483 175.251 174.600 0.280 0.000 0.987 199 S CA 0.172 58.532 58.200 0.266 0.000 0.936 199 S CB -0.570 62.790 63.200 0.266 0.000 0.766 199 S HN 0.132 nan 8.310 nan 0.000 0.528 200 F N 3.126 123.143 119.950 0.112 0.000 2.366 200 F HA 0.488 4.720 4.527 -0.492 0.000 0.366 200 F C 0.081 175.919 175.800 0.063 0.000 1.096 200 F CA -0.986 57.059 58.000 0.075 0.000 1.060 200 F CB 0.602 39.655 39.000 0.088 0.000 1.282 200 F HN -0.069 nan 8.300 nan 0.000 0.450 201 T N 0.307 114.726 114.554 -0.225 0.000 2.888 201 T HA 0.341 4.396 4.350 -0.492 0.000 0.288 201 T C 0.877 175.369 174.700 -0.347 0.000 1.063 201 T CA -0.067 61.849 62.100 -0.307 0.000 1.010 201 T CB 1.262 70.064 68.868 -0.110 0.000 1.214 201 T HN 0.430 nan 8.240 nan 0.000 0.533 202 S N -0.820 114.724 115.700 -0.260 0.000 2.507 202 S HA -0.075 4.100 4.470 -0.492 0.000 0.235 202 S C 1.498 176.036 174.600 -0.103 0.000 0.988 202 S CA 1.047 59.131 58.200 -0.194 0.000 0.944 202 S CB -0.539 62.580 63.200 -0.136 0.000 0.762 202 S HN 0.760 nan 8.310 nan 0.000 0.526 203 E N 2.074 122.229 120.200 -0.075 0.000 2.140 203 E HA 0.128 4.183 4.350 -0.492 0.000 0.191 203 E C 0.613 177.210 176.600 -0.004 0.000 0.973 203 E CA 0.799 57.180 56.400 -0.032 0.000 0.829 203 E CB 0.421 30.108 29.700 -0.021 0.000 0.781 203 E HN 0.707 nan 8.360 nan 0.000 0.466 204 S N -2.704 113.005 115.700 0.015 0.000 2.627 204 S HA 0.404 4.579 4.470 -0.492 0.000 0.268 204 S C -0.952 173.736 174.600 0.147 0.000 1.130 204 S CA -0.908 57.330 58.200 0.064 0.000 0.819 204 S CB 1.348 64.575 63.200 0.045 0.000 1.100 204 S HN -0.141 nan 8.310 nan 0.000 0.465 205 T N 1.761 116.411 114.554 0.160 0.000 2.977 205 T HA 0.414 4.469 4.350 -0.492 0.000 0.346 205 T C 0.509 175.267 174.700 0.096 0.000 1.140 205 T CA -0.732 61.489 62.100 0.201 0.000 1.040 205 T CB 0.913 69.875 68.868 0.156 0.000 1.046 205 T HN 0.625 nan 8.240 nan 0.000 0.494 206 K N 1.566 122.022 120.400 0.094 0.000 2.418 206 K HA 0.120 4.145 4.320 -0.492 0.000 0.195 206 K C 0.634 177.249 176.600 0.025 0.000 1.035 206 K CA 0.624 56.943 56.287 0.053 0.000 1.003 206 K CB 0.471 33.005 32.500 0.057 0.000 0.793 206 K HN 0.505 nan 8.250 nan 0.000 0.494 207 Q N 0.611 120.418 119.800 0.011 0.000 2.305 207 Q HA 0.296 4.341 4.340 -0.492 0.000 0.271 207 Q C -2.640 173.322 176.000 -0.063 0.000 1.046 207 Q CA -2.032 53.748 55.803 -0.039 0.000 0.798 207 Q CB 2.842 31.523 28.738 -0.094 0.000 1.286 207 Q HN -0.042 nan 8.270 nan 0.000 0.435 208 P HA 0.237 nan 4.420 nan 0.000 0.283 208 P C -0.951 176.309 177.300 -0.066 0.000 1.278 208 P CA -0.332 62.725 63.100 -0.071 0.000 0.834 208 P CB 1.029 32.694 31.700 -0.057 0.000 1.150 209 K N -0.402 119.961 120.400 -0.062 0.000 3.088 209 K HA -0.167 3.858 4.320 -0.492 0.000 0.273 209 K C 1.262 177.881 176.600 0.031 0.000 1.111 209 K CA 0.124 56.408 56.287 -0.005 0.000 0.803 209 K CB -1.929 30.570 32.500 -0.002 0.000 1.226 209 K HN 0.365 nan 8.250 nan 0.000 0.485 210 L N -0.169 121.038 121.223 -0.026 0.000 2.079 210 L HA -0.211 3.834 4.340 -0.492 0.000 0.210 210 L C 2.269 179.206 176.870 0.112 0.000 1.081 210 L CA 1.517 56.374 54.840 0.029 0.000 0.752 210 L CB -0.247 41.784 42.059 -0.048 0.000 0.896 210 L HN 0.346 nan 8.230 nan 0.000 0.433 211 L N -1.124 120.124 121.223 0.043 0.000 2.127 211 L HA -0.159 3.886 4.340 -0.492 0.000 0.203 211 L C 2.469 179.338 176.870 -0.002 0.000 1.080 211 L CA 1.653 56.507 54.840 0.025 0.000 0.768 211 L CB -0.625 41.456 42.059 0.038 0.000 0.924 211 L HN 0.179 nan 8.230 nan 0.000 0.444 212 H N -0.520 118.523 119.070 -0.045 0.000 2.319 212 H HA -0.201 4.060 4.556 -0.492 0.000 0.297 212 H C 2.247 177.533 175.328 -0.071 0.000 1.097 212 H CA 2.433 58.450 56.048 -0.052 0.000 1.285 212 H CB 0.060 29.803 29.762 -0.032 0.000 1.368 212 H HN 0.463 nan 8.280 nan 0.000 0.495 213 Q N -0.532 119.285 119.800 0.029 0.000 2.112 213 Q HA -0.156 3.889 4.340 -0.492 0.000 0.206 213 Q C 2.527 178.442 176.000 -0.140 0.000 0.987 213 Q CA 1.843 57.632 55.803 -0.024 0.000 0.858 213 Q CB -0.065 28.715 28.738 0.070 0.000 0.905 213 Q HN 0.377 nan 8.270 nan 0.000 0.420 214 V N -0.048 119.751 119.914 -0.192 0.000 2.307 214 V HA -0.227 3.598 4.120 -0.492 0.000 0.245 214 V C 2.267 178.182 176.094 -0.298 0.000 1.045 214 V CA 1.400 63.521 62.300 -0.297 0.000 1.024 214 V CB -0.445 31.143 31.823 -0.392 0.000 0.651 214 V HN 0.183 nan 8.190 nan 0.000 0.449 215 V N -0.162 119.537 119.914 -0.357 0.000 2.287 215 V HA -0.328 3.497 4.120 -0.492 0.000 0.248 215 V C 2.443 178.306 176.094 -0.384 0.000 1.053 215 V CA 2.452 64.459 62.300 -0.488 0.000 1.027 215 V CB -0.576 30.882 31.823 -0.609 0.000 0.646 215 V HN 0.646 nan 8.190 nan 0.000 0.447 216 E N -0.316 119.647 120.200 -0.395 0.000 2.058 216 E HA -0.327 3.728 4.350 -0.492 0.000 0.194 216 E C 2.257 178.740 176.600 -0.194 0.000 0.997 216 E CA 1.655 57.872 56.400 -0.304 0.000 0.801 216 E CB -0.085 29.425 29.700 -0.317 0.000 0.746 216 E HN 0.588 nan 8.360 nan 0.000 0.450 217 Q N 0.548 120.241 119.800 -0.177 0.000 2.124 217 Q HA -0.114 3.931 4.340 -0.492 0.000 0.202 217 Q C 1.971 177.894 176.000 -0.129 0.000 0.977 217 Q CA 1.416 57.138 55.803 -0.136 0.000 0.850 217 Q CB -0.184 28.478 28.738 -0.127 0.000 0.901 217 Q HN 0.380 nan 8.270 nan 0.000 0.429 218 L N -0.223 120.917 121.223 -0.138 0.000 2.291 218 L HA -0.107 3.938 4.340 -0.492 0.000 0.214 218 L C 2.337 179.191 176.870 -0.026 0.000 1.120 218 L CA 0.926 55.733 54.840 -0.055 0.000 0.799 218 L CB -0.238 41.806 42.059 -0.025 0.000 0.925 218 L HN 0.319 nan 8.230 nan 0.000 0.446 219 Q N -0.166 119.576 119.800 -0.097 0.000 2.163 219 Q HA -0.178 3.867 4.340 -0.492 0.000 0.198 219 Q C 2.109 178.023 176.000 -0.144 0.000 0.954 219 Q CA 0.848 56.606 55.803 -0.075 0.000 0.851 219 Q CB 0.039 28.730 28.738 -0.079 0.000 0.928 219 Q HN 0.327 nan 8.270 nan 0.000 0.459 220 K N 1.079 121.377 120.400 -0.171 0.000 2.103 220 K HA -0.128 3.897 4.320 -0.492 0.000 0.207 220 K C 1.658 178.026 176.600 -0.387 0.000 1.048 220 K CA 1.530 57.674 56.287 -0.239 0.000 0.930 220 K CB 0.101 32.511 32.500 -0.150 0.000 0.716 220 K HN 0.227 nan 8.250 nan 0.000 0.444 221 V N -2.306 117.463 119.914 -0.241 0.000 3.577 221 V HA 0.095 3.920 4.120 -0.492 0.000 0.294 221 V C -0.260 175.800 176.094 -0.056 0.000 1.317 221 V CA 0.040 62.242 62.300 -0.163 0.000 1.169 221 V CB -0.878 30.916 31.823 -0.049 0.000 1.011 221 V HN 0.402 nan 8.190 nan 0.000 0.426 222 H N -2.225 116.882 119.070 0.061 0.000 2.899 222 H HA -0.238 4.023 4.556 -0.492 0.000 0.282 222 H C 0.751 176.133 175.328 0.090 0.000 1.198 222 H CA 1.344 57.431 56.048 0.064 0.000 1.140 222 H CB -2.024 27.770 29.762 0.054 0.000 1.317 222 H HN 0.657 nan 8.280 nan 0.000 0.375 223 F N 0.673 120.634 119.950 0.018 0.000 2.220 223 F HA 0.254 4.485 4.527 -0.493 0.000 0.290 223 F C 1.342 177.139 175.800 -0.005 0.000 1.080 223 F CA 0.382 58.373 58.000 -0.016 0.000 1.318 223 F CB 0.409 39.372 39.000 -0.061 0.000 1.063 223 F HN 0.066 nan 8.300 nan 0.000 0.498 224 I N 1.452 122.000 120.570 -0.036 0.000 2.371 224 I HA 0.083 3.958 4.170 -0.492 0.000 0.290 224 I C 1.135 177.263 176.117 0.019 0.000 1.028 224 I CA 0.353 61.608 61.300 -0.075 0.000 1.345 224 I CB 1.401 39.382 38.000 -0.031 0.000 1.407 224 I HN 0.237 nan 8.210 nan 0.000 0.501 225 T N 0.155 114.739 114.554 0.050 0.000 2.978 225 T HA 0.271 4.326 4.350 -0.492 0.000 0.248 225 T C 0.099 174.920 174.700 0.201 0.000 1.018 225 T CA -0.044 62.144 62.100 0.148 0.000 1.026 225 T CB 0.169 69.167 68.868 0.216 0.000 1.032 225 T HN 0.514 nan 8.240 nan 0.000 0.485 226 D N 0.036 120.566 120.400 0.217 0.000 2.602 226 D HA 0.544 4.889 4.640 -0.492 0.000 0.236 226 D C -1.451 175.008 176.300 0.265 0.000 1.209 226 D CA -0.501 53.652 54.000 0.255 0.000 0.831 226 D CB 2.046 43.031 40.800 0.308 0.000 1.478 226 D HN -0.063 nan 8.370 nan 0.000 0.438 227 T N 1.224 115.943 114.554 0.276 0.000 2.786 227 T HA 0.310 4.365 4.350 -0.492 0.000 0.283 227 T C 0.939 175.715 174.700 0.127 0.000 0.992 227 T CA -0.491 61.725 62.100 0.193 0.000 0.954 227 T CB 0.985 70.024 68.868 0.285 0.000 0.934 227 T HN 0.244 nan 8.240 nan 0.000 0.440 228 L N 2.015 123.146 121.223 -0.152 0.000 2.102 228 L HA 0.187 4.232 4.340 -0.492 0.000 0.202 228 L C 1.131 177.948 176.870 -0.090 0.000 1.076 228 L CA 0.446 55.143 54.840 -0.239 0.000 0.761 228 L CB 0.053 41.759 42.059 -0.588 0.000 0.921 228 L HN 0.705 nan 8.230 nan 0.000 0.444 229 S N -1.176 114.419 115.700 -0.176 0.000 2.547 229 S HA 0.547 4.722 4.470 -0.492 0.000 0.270 229 S C -0.934 173.600 174.600 -0.109 0.000 1.150 229 S CA -0.916 57.246 58.200 -0.063 0.000 0.850 229 S CB 2.778 65.970 63.200 -0.013 0.000 1.118 229 S HN 0.119 nan 8.310 nan 0.000 0.461 230 K N 0.544 120.958 120.400 0.024 0.000 2.571 230 K HA 0.609 4.634 4.320 -0.492 0.000 0.252 230 K C -0.389 176.280 176.600 0.116 0.000 0.956 230 K CA -0.367 55.994 56.287 0.124 0.000 0.822 230 K CB 1.399 34.062 32.500 0.273 0.000 1.286 230 K HN 1.068 nan 8.250 nan 0.000 0.439 231 G N 1.391 110.261 108.800 0.116 0.000 3.176 231 G HA2 0.214 3.879 3.960 -0.492 0.000 0.272 231 G HA3 0.214 3.879 3.960 -0.492 0.000 0.272 231 G C -0.071 174.873 174.900 0.073 0.000 1.349 231 G CA -0.484 44.664 45.100 0.079 0.000 0.953 231 G HN 0.601 nan 8.290 nan 0.000 0.559 232 E N -0.585 119.632 120.200 0.028 0.000 2.204 232 E HA -0.104 3.951 4.350 -0.492 0.000 0.194 232 E C 2.055 178.631 176.600 -0.039 0.000 0.989 232 E CA 1.869 58.256 56.400 -0.022 0.000 0.824 232 E CB 0.056 29.716 29.700 -0.066 0.000 0.756 232 E HN 0.545 nan 8.360 nan 0.000 0.477 233 T N -2.451 112.114 114.554 0.018 0.000 3.016 233 T HA 0.224 4.279 4.350 -0.492 0.000 0.271 233 T C 0.454 175.211 174.700 0.095 0.000 0.968 233 T CA -0.407 61.725 62.100 0.053 0.000 0.891 233 T CB 0.549 69.484 68.868 0.111 0.000 1.149 233 T HN -0.137 nan 8.240 nan 0.000 0.524 234 K N 0.466 120.927 120.400 0.103 0.000 2.507 234 K HA 0.588 4.613 4.320 -0.492 0.000 0.251 234 K C -2.136 174.562 176.600 0.163 0.000 0.943 234 K CA -1.049 55.309 56.287 0.118 0.000 0.794 234 K CB 1.702 34.248 32.500 0.077 0.000 1.188 234 K HN 0.136 nan 8.250 nan 0.000 0.428 235 F N 5.123 125.106 119.950 0.056 0.000 2.458 235 F HA 0.535 4.766 4.527 -0.493 0.000 0.336 235 F C -1.141 174.692 175.800 0.054 0.000 1.114 235 F CA -0.785 57.245 58.000 0.050 0.000 0.987 235 F CB 1.546 40.570 39.000 0.040 0.000 1.130 235 F HN 0.519 nan 8.300 nan 0.000 0.458 236 M N 6.797 125.832 119.600 -0.941 0.000 2.106 236 M HA 0.647 4.832 4.480 -0.492 0.000 0.288 236 M C -0.977 174.747 176.300 -0.959 0.000 0.941 236 M CA -0.057 54.851 55.300 -0.653 0.000 0.934 236 M CB 1.123 33.534 32.600 -0.315 0.000 1.551 236 M HN 0.846 nan 8.290 nan 0.000 0.437 237 G N 2.788 111.177 108.800 -0.685 0.000 2.793 237 G HA2 0.694 4.359 3.960 -0.492 0.000 0.248 237 G HA3 0.694 4.359 3.960 -0.492 0.000 0.248 237 G C -1.901 172.951 174.900 -0.080 0.000 1.198 237 G CA -0.458 44.434 45.100 -0.347 0.000 0.865 237 G HN 0.536 nan 8.290 nan 0.000 0.534 238 V N -0.105 119.847 119.914 0.065 0.000 2.876 238 V HA 0.660 4.485 4.120 -0.492 0.000 0.312 238 V C 0.022 176.073 176.094 -0.070 0.000 1.085 238 V CA -0.556 61.749 62.300 0.008 0.000 0.945 238 V CB 0.964 32.833 31.823 0.077 0.000 1.017 238 V HN 1.421 nan 8.190 nan 0.000 0.428 239 C N 2.429 121.583 119.300 -0.244 0.000 3.236 239 C HA 0.954 5.119 4.460 -0.492 0.000 0.312 239 C C -0.943 173.697 174.990 -0.585 0.000 1.374 239 C CA -0.638 58.021 59.018 -0.598 0.000 1.455 239 C CB 1.605 28.670 27.740 -1.124 0.000 1.834 239 C HN 1.050 nan 8.230 nan 0.000 0.460 240 Q N 0.883 120.250 119.800 -0.721 0.000 2.295 240 Q HA 0.568 4.613 4.340 -0.492 0.000 0.268 240 Q C -1.788 174.082 176.000 -0.216 0.000 1.010 240 Q CA -0.535 54.995 55.803 -0.456 0.000 0.856 240 Q CB 1.736 30.132 28.738 -0.571 0.000 1.349 240 Q HN 0.895 nan 8.270 nan 0.000 0.412 241 L N 4.794 125.941 121.223 -0.127 0.000 2.439 241 L HA 0.419 4.464 4.340 -0.492 0.000 0.269 241 L C -1.868 175.040 176.870 0.063 0.000 1.179 241 L CA -1.574 53.225 54.840 -0.068 0.000 0.828 241 L CB 0.468 42.195 42.059 -0.555 0.000 1.106 241 L HN 0.547 nan 8.230 nan 0.000 0.467 242 P HA 0.133 nan 4.420 nan 0.000 0.279 242 P C -1.121 176.317 177.300 0.229 0.000 1.239 242 P CA -0.442 62.742 63.100 0.140 0.000 0.789 242 P CB 1.446 33.210 31.700 0.107 0.000 0.933 243 S N 2.019 117.831 115.700 0.188 0.000 2.638 243 S HA 0.505 4.679 4.470 -0.492 0.000 0.298 243 S C 0.062 174.708 174.600 0.077 0.000 1.111 243 S CA -0.845 57.447 58.200 0.153 0.000 1.027 243 S CB 1.589 64.808 63.200 0.032 0.000 1.064 243 S HN 0.267 nan 8.310 nan 0.000 0.525 244 K N 0.711 121.140 120.400 0.049 0.000 2.117 244 K HA 0.288 4.313 4.320 -0.492 0.000 0.240 244 K C -0.099 176.507 176.600 0.010 0.000 1.031 244 K CA -0.803 55.502 56.287 0.031 0.000 0.909 244 K CB 0.166 32.682 32.500 0.026 0.000 1.097 244 K HN 0.525 nan 8.250 nan 0.000 0.492 245 N N 2.224 120.930 118.700 0.009 0.000 2.412 245 N HA -0.069 4.376 4.740 -0.492 0.000 0.254 245 N C -0.379 175.128 175.510 -0.005 0.000 1.232 245 N CA 0.797 53.849 53.050 0.003 0.000 0.880 245 N CB 0.246 38.735 38.487 0.005 0.000 1.076 245 N HN 0.527 nan 8.380 nan 0.000 0.458 246 D N -1.341 119.055 120.400 -0.008 0.000 3.006 246 D HA -0.213 4.132 4.640 -0.492 0.000 0.208 246 D C -0.042 176.244 176.300 -0.024 0.000 1.116 246 D CA 1.326 55.318 54.000 -0.013 0.000 0.998 246 D CB -1.033 39.761 40.800 -0.010 0.000 1.124 246 D HN 0.864 nan 8.370 nan 0.000 0.413 247 E N -0.857 119.323 120.200 -0.033 0.000 2.214 247 E HA 0.613 4.667 4.350 -0.492 0.000 0.274 247 E C 0.268 176.821 176.600 -0.079 0.000 0.977 247 E CA -0.795 55.570 56.400 -0.060 0.000 0.827 247 E CB 1.125 30.780 29.700 -0.074 0.000 1.130 247 E HN 0.127 nan 8.360 nan 0.000 0.394 248 K N 2.903 123.245 120.400 -0.097 0.000 2.489 248 K HA 0.021 4.046 4.320 -0.492 0.000 0.278 248 K C 0.223 176.729 176.600 -0.156 0.000 1.000 248 K CA 0.474 56.702 56.287 -0.099 0.000 1.012 248 K CB -0.397 32.047 32.500 -0.093 0.000 0.903 248 K HN 0.714 nan 8.250 nan 0.000 0.485 249 E N 0.679 120.824 120.200 -0.092 0.000 2.374 249 E HA 0.279 4.334 4.350 -0.492 0.000 0.260 249 E C -0.737 175.801 176.600 -0.104 0.000 1.101 249 E CA -0.708 55.642 56.400 -0.084 0.000 0.907 249 E CB 0.314 30.016 29.700 0.004 0.000 1.014 249 E HN 0.533 nan 8.360 nan 0.000 0.427 250 Y N 0.775 121.053 120.300 -0.037 0.000 2.426 250 Y HA 0.123 4.379 4.550 -0.491 0.000 0.344 250 Y C -1.755 174.110 175.900 -0.059 0.000 1.256 250 Y CA -1.676 56.399 58.100 -0.042 0.000 1.451 250 Y CB -0.041 38.388 38.460 -0.052 0.000 1.342 250 Y HN 0.440 nan 8.280 nan 0.000 0.600 251 P HA 0.072 nan 4.420 nan 0.000 0.272 251 P C -1.154 176.172 177.300 0.043 0.000 1.223 251 P CA -0.071 63.100 63.100 0.119 0.000 0.784 251 P CB 0.445 32.216 31.700 0.119 0.000 0.923 252 H N 1.353 120.397 119.070 -0.042 0.000 2.629 252 H HA 0.356 4.617 4.556 -0.492 0.000 0.357 252 H C 0.551 175.872 175.328 -0.012 0.000 1.121 252 H CA 0.526 56.471 56.048 -0.172 0.000 1.406 252 H CB 0.490 29.875 29.762 -0.628 0.000 1.456 252 H HN 0.151 nan 8.280 nan 0.000 0.579 253 R N 2.049 122.557 120.500 0.014 0.000 2.807 253 R HA 0.430 4.474 4.340 -0.492 0.000 0.276 253 R C -0.204 175.991 176.300 -0.175 0.000 0.979 253 R CA -1.089 54.993 56.100 -0.029 0.000 0.928 253 R CB 1.602 31.844 30.300 -0.097 0.000 1.191 253 R HN 0.544 nan 8.270 nan 0.000 0.471 254 R N 1.349 121.612 120.500 -0.395 0.000 2.490 254 R HA 0.411 4.456 4.340 -0.492 0.000 0.280 254 R C -0.008 176.155 176.300 -0.228 0.000 1.077 254 R CA -0.290 55.518 56.100 -0.486 0.000 1.065 254 R CB 0.665 30.572 30.300 -0.655 0.000 1.003 254 R HN 0.628 nan 8.270 nan 0.000 0.470 255 I N 1.996 122.485 120.570 -0.135 0.000 2.569 255 I HA 0.257 4.132 4.170 -0.492 0.000 0.290 255 I C -1.372 174.787 176.117 0.070 0.000 1.088 255 I CA -0.606 60.693 61.300 -0.002 0.000 1.047 255 I CB 2.280 40.328 38.000 0.081 0.000 1.237 255 I HN 0.429 nan 8.210 nan 0.000 0.421 256 D N 8.555 129.029 120.400 0.123 0.000 2.505 256 D HA 0.546 4.891 4.640 -0.492 0.000 0.249 256 D C -0.732 175.785 176.300 0.361 0.000 1.082 256 D CA -0.014 54.119 54.000 0.222 0.000 0.839 256 D CB 2.809 43.766 40.800 0.262 0.000 1.317 256 D HN 0.365 nan 8.370 nan 0.000 0.497 257 I N 1.603 122.402 120.570 0.381 0.000 2.447 257 I HA 0.302 4.177 4.170 -0.492 0.000 0.287 257 I C -0.312 175.943 176.117 0.229 0.000 1.023 257 I CA -0.790 60.707 61.300 0.328 0.000 1.083 257 I CB 2.007 40.168 38.000 0.269 0.000 1.245 257 I HN -0.067 nan 8.210 nan 0.000 0.434 258 R N 5.638 126.216 120.500 0.130 0.000 2.360 258 R HA 0.499 4.544 4.340 -0.492 0.000 0.318 258 R C -1.543 174.801 176.300 0.075 0.000 0.950 258 R CA -0.639 55.451 56.100 -0.016 0.000 0.837 258 R CB 1.139 31.194 30.300 -0.409 0.000 1.165 258 R HN 0.548 nan 8.270 nan 0.000 0.458 259 L N 6.159 127.465 121.223 0.139 0.000 2.278 259 L HA 0.522 4.567 4.340 -0.492 0.000 0.287 259 L C -1.025 176.065 176.870 0.367 0.000 1.072 259 L CA 0.213 55.195 54.840 0.236 0.000 0.819 259 L CB 0.321 42.486 42.059 0.177 0.000 1.176 259 L HN 0.693 nan 8.230 nan 0.000 0.435 260 I N 6.651 127.439 120.570 0.363 0.000 2.603 260 I HA 0.433 4.308 4.170 -0.492 0.000 0.300 260 I C -2.111 174.104 176.117 0.163 0.000 1.017 260 I CA -2.390 59.102 61.300 0.321 0.000 1.098 260 I CB 2.337 40.442 38.000 0.174 0.000 1.279 260 I HN 0.499 nan 8.210 nan 0.000 0.437 261 P HA -0.044 nan 4.420 nan 0.000 0.261 261 P C 0.193 177.401 177.300 -0.154 0.000 1.183 261 P CA 0.185 62.935 63.100 -0.585 0.000 0.761 261 P CB 0.519 31.879 31.700 -0.567 0.000 0.785 262 K N 4.312 124.651 120.400 -0.101 0.000 2.113 262 K HA -0.213 3.812 4.320 -0.492 0.000 0.208 262 K C 1.159 177.754 176.600 -0.008 0.000 1.047 262 K CA 1.958 58.237 56.287 -0.013 0.000 0.928 262 K CB -0.256 32.230 32.500 -0.023 0.000 0.716 262 K HN 0.492 nan 8.250 nan 0.000 0.446 263 D N -0.414 119.967 120.400 -0.031 0.000 2.336 263 D HA -0.115 4.230 4.640 -0.492 0.000 0.229 263 D C 0.357 176.691 176.300 0.055 0.000 1.061 263 D CA 0.517 54.526 54.000 0.014 0.000 0.875 263 D CB 0.189 40.988 40.800 -0.002 0.000 0.904 263 D HN 0.411 nan 8.370 nan 0.000 0.525 264 Q N -0.676 119.154 119.800 0.051 0.000 2.115 264 Q HA 0.058 4.103 4.340 -0.492 0.000 0.249 264 Q C 0.339 176.391 176.000 0.087 0.000 0.830 264 Q CA -0.505 55.353 55.803 0.091 0.000 1.104 264 Q CB 0.341 29.139 28.738 0.099 0.000 1.207 264 Q HN 0.199 nan 8.270 nan 0.000 0.464 265 Y N 0.210 120.454 120.300 -0.093 0.000 2.128 265 Y HA -0.342 3.919 4.550 -0.482 0.000 0.284 265 Y C 1.227 177.040 175.900 -0.144 0.000 1.154 265 Y CA 1.959 59.953 58.100 -0.176 0.000 1.149 265 Y CB -0.068 38.168 38.460 -0.375 0.000 0.976 265 Y HN 0.162 nan 8.280 nan 0.000 0.505 266 Y N -1.146 119.134 120.300 -0.033 0.000 2.165 266 Y HA -0.253 3.998 4.550 -0.499 0.000 0.286 266 Y C 2.923 178.804 175.900 -0.032 0.000 1.155 266 Y CA 1.490 59.538 58.100 -0.087 0.000 1.164 266 Y CB -1.314 37.205 38.460 0.099 0.000 0.978 266 Y HN 0.216 nan 8.280 nan 0.000 0.513 267 C N -0.522 118.868 119.300 0.149 0.000 2.450 267 C HA -0.023 4.142 4.460 -0.492 0.000 0.279 267 C C 2.986 178.016 174.990 0.067 0.000 1.335 267 C CA 1.044 60.131 59.018 0.115 0.000 1.749 267 C CB -1.485 26.311 27.740 0.093 0.000 1.963 267 C HN 0.753 nan 8.230 nan 0.000 0.501 268 G N -0.349 108.451 108.800 0.001 0.000 2.404 268 G HA2 -0.157 3.508 3.960 -0.492 0.000 0.215 268 G HA3 -0.157 3.508 3.960 -0.492 0.000 0.215 268 G C 1.773 176.722 174.900 0.081 0.000 1.174 268 G CA 1.040 46.152 45.100 0.019 0.000 0.780 268 G HN 0.380 nan 8.290 nan 0.000 0.537 269 V N 0.416 120.250 119.914 -0.134 0.000 2.626 269 V HA -0.031 3.794 4.120 -0.492 0.000 0.252 269 V C 2.643 178.791 176.094 0.090 0.000 1.067 269 V CA 1.719 63.965 62.300 -0.090 0.000 1.081 269 V CB -0.032 31.522 31.823 -0.449 0.000 0.686 269 V HN 0.329 nan 8.190 nan 0.000 0.468 270 L N -0.059 121.250 121.223 0.142 0.000 2.027 270 L HA -0.143 3.902 4.340 -0.492 0.000 0.206 270 L C 2.306 179.333 176.870 0.262 0.000 1.074 270 L CA 2.881 57.869 54.840 0.248 0.000 0.745 270 L CB -1.174 41.052 42.059 0.279 0.000 0.898 270 L HN 0.583 nan 8.230 nan 0.000 0.433 271 Y N -0.967 119.413 120.300 0.135 0.000 2.097 271 Y HA -0.288 3.967 4.550 -0.492 0.000 0.282 271 Y C 2.194 178.243 175.900 0.249 0.000 1.152 271 Y CA 1.935 60.119 58.100 0.139 0.000 1.136 271 Y CB -0.858 37.616 38.460 0.024 0.000 0.975 271 Y HN 0.199 nan 8.280 nan 0.000 0.498 272 F N 0.915 120.606 119.950 -0.432 0.000 2.502 272 F HA -0.048 4.180 4.527 -0.498 0.000 0.298 272 F C 2.187 177.852 175.800 -0.225 0.000 1.111 272 F CA 1.436 59.134 58.000 -0.503 0.000 1.445 272 F CB -0.797 38.112 39.000 -0.151 0.000 1.081 272 F HN 0.115 nan 8.300 nan 0.000 0.558 273 T N -0.569 113.993 114.554 0.013 0.000 3.014 273 T HA 0.243 4.298 4.350 -0.492 0.000 0.263 273 T C 1.354 176.021 174.700 -0.054 0.000 1.078 273 T CA 0.793 62.876 62.100 -0.028 0.000 1.135 273 T CB -0.724 68.158 68.868 0.024 0.000 0.895 273 T HN 0.478 nan 8.240 nan 0.000 0.480 274 G N 1.700 110.507 108.800 0.012 0.000 2.575 274 G HA2 -0.287 3.378 3.960 -0.492 0.000 0.267 274 G HA3 -0.287 3.378 3.960 -0.492 0.000 0.267 274 G C 0.440 175.373 174.900 0.056 0.000 1.264 274 G CA 0.043 45.194 45.100 0.084 0.000 0.935 274 G HN 0.970 nan 8.290 nan 0.000 0.568 275 S N 0.346 116.095 115.700 0.082 0.000 2.634 275 S HA 0.348 4.523 4.470 -0.492 0.000 0.254 275 S C 1.589 176.293 174.600 0.173 0.000 1.299 275 S CA 1.046 59.307 58.200 0.102 0.000 0.974 275 S CB 0.768 64.017 63.200 0.083 0.000 1.001 275 S HN 1.315 nan 8.310 nan 0.000 0.584 276 D N 0.582 121.049 120.400 0.112 0.000 2.117 276 D HA -0.136 4.209 4.640 -0.492 0.000 0.198 276 D C 1.868 178.244 176.300 0.127 0.000 0.982 276 D CA 1.215 55.285 54.000 0.118 0.000 0.828 276 D CB -0.679 40.180 40.800 0.099 0.000 0.967 276 D HN 0.569 nan 8.370 nan 0.000 0.464 277 I N -0.326 120.315 120.570 0.118 0.000 2.315 277 I HA -0.173 3.702 4.170 -0.492 0.000 0.248 277 I C 2.369 178.571 176.117 0.142 0.000 1.117 277 I CA 0.773 62.133 61.300 0.100 0.000 1.404 277 I CB -0.290 37.755 38.000 0.075 0.000 1.071 277 I HN -0.109 nan 8.210 nan 0.000 0.419 278 F N 2.323 122.312 119.950 0.065 0.000 2.102 278 F HA -0.265 4.034 4.527 -0.380 0.000 0.298 278 F C 2.273 178.148 175.800 0.125 0.000 1.105 278 F CA 1.800 59.862 58.000 0.104 0.000 1.239 278 F CB -0.333 38.722 39.000 0.092 0.000 0.991 278 F HN 0.062 nan 8.300 nan 0.000 0.474 279 N N 0.961 119.737 118.700 0.126 0.000 2.104 279 N HA -0.177 4.268 4.740 -0.492 0.000 0.190 279 N C 1.691 177.165 175.510 -0.061 0.000 1.024 279 N CA 1.679 54.736 53.050 0.011 0.000 0.853 279 N CB -0.413 38.171 38.487 0.161 0.000 1.008 279 N HN 0.397 nan 8.380 nan 0.000 0.424 280 K N 0.416 120.817 120.400 0.003 0.000 2.057 280 K HA -0.002 4.023 4.320 -0.492 0.000 0.207 280 K C 1.493 178.069 176.600 -0.040 0.000 1.049 280 K CA 0.933 57.219 56.287 -0.001 0.000 0.931 280 K CB -0.060 32.460 32.500 0.033 0.000 0.714 280 K HN 0.176 nan 8.250 nan 0.000 0.440 281 N N 0.936 119.610 118.700 -0.043 0.000 2.142 281 N HA -0.151 4.294 4.740 -0.492 0.000 0.186 281 N C 1.720 177.177 175.510 -0.090 0.000 1.023 281 N CA 1.165 54.211 53.050 -0.006 0.000 0.852 281 N CB -0.112 38.420 38.487 0.074 0.000 0.998 281 N HN 0.191 nan 8.380 nan 0.000 0.424 282 M N 0.761 120.179 119.600 -0.304 0.000 2.132 282 M HA -0.066 4.119 4.480 -0.492 0.000 0.263 282 M C 1.877 177.910 176.300 -0.445 0.000 1.065 282 M CA 1.374 56.299 55.300 -0.625 0.000 1.122 282 M CB 0.115 32.236 32.600 -0.798 0.000 1.365 282 M HN -0.002 nan 8.290 nan 0.000 0.411 283 R N -0.177 120.166 120.500 -0.261 0.000 2.115 283 R HA -0.054 3.991 4.340 -0.492 0.000 0.230 283 R C 2.204 178.425 176.300 -0.133 0.000 1.111 283 R CA 1.239 57.237 56.100 -0.170 0.000 0.976 283 R CB -0.454 29.792 30.300 -0.090 0.000 0.870 283 R HN 0.454 nan 8.270 nan 0.000 0.445 284 A N 0.414 123.172 122.820 -0.102 0.000 1.897 284 A HA -0.207 3.818 4.320 -0.492 0.000 0.215 284 A C 1.908 179.449 177.584 -0.071 0.000 1.181 284 A CA 1.595 53.598 52.037 -0.058 0.000 0.620 284 A CB -0.642 18.349 19.000 -0.014 0.000 0.821 284 A HN 0.367 nan 8.150 nan 0.000 0.443 285 H N 0.279 119.218 119.070 -0.217 0.000 2.352 285 H HA -0.006 4.259 4.556 -0.485 0.000 0.299 285 H C 2.142 177.311 175.328 -0.266 0.000 1.097 285 H CA 1.858 57.748 56.048 -0.264 0.000 1.311 285 H CB -0.318 29.124 29.762 -0.533 0.000 1.377 285 H HN 0.383 nan 8.280 nan 0.000 0.504 286 A N 0.844 123.459 122.820 -0.342 0.000 1.873 286 A HA -0.184 3.841 4.320 -0.492 0.000 0.218 286 A C 2.618 180.131 177.584 -0.119 0.000 1.193 286 A CA 1.852 53.736 52.037 -0.255 0.000 0.629 286 A CB -1.114 17.774 19.000 -0.187 0.000 0.826 286 A HN 0.489 nan 8.150 nan 0.000 0.447 287 L N -0.833 120.323 121.223 -0.111 0.000 1.990 287 L HA -0.267 3.778 4.340 -0.492 0.000 0.213 287 L C 2.659 179.472 176.870 -0.095 0.000 1.072 287 L CA 2.017 56.810 54.840 -0.079 0.000 0.755 287 L CB -0.787 41.232 42.059 -0.067 0.000 0.889 287 L HN 0.495 nan 8.230 nan 0.000 0.432 288 E N -0.120 120.003 120.200 -0.129 0.000 2.171 288 E HA -0.222 3.833 4.350 -0.492 0.000 0.197 288 E C 1.753 178.275 176.600 -0.130 0.000 0.997 288 E CA 0.956 57.284 56.400 -0.121 0.000 0.810 288 E CB 0.022 29.649 29.700 -0.121 0.000 0.738 288 E HN 0.278 nan 8.360 nan 0.000 0.467 289 K N -0.550 119.748 120.400 -0.171 0.000 2.444 289 K HA 0.053 4.078 4.320 -0.492 0.000 0.193 289 K C 0.859 177.513 176.600 0.090 0.000 1.024 289 K CA 0.682 56.953 56.287 -0.026 0.000 1.077 289 K CB 0.823 33.283 32.500 -0.067 0.000 0.833 289 K HN 0.275 nan 8.250 nan 0.000 0.517 290 G N 1.348 110.119 108.800 -0.049 0.000 2.171 290 G HA2 -0.241 3.424 3.960 -0.492 0.000 0.238 290 G HA3 -0.241 3.424 3.960 -0.492 0.000 0.238 290 G C -0.319 174.283 174.900 -0.498 0.000 1.039 290 G CA -0.244 44.705 45.100 -0.251 0.000 0.759 290 G HN 0.187 nan 8.290 nan 0.000 0.501 291 F N -0.978 118.886 119.950 -0.144 0.000 2.603 291 F HA 0.800 5.040 4.527 -0.478 0.000 0.317 291 F C 0.291 176.007 175.800 -0.141 0.000 1.066 291 F CA -0.565 57.346 58.000 -0.148 0.000 0.941 291 F CB 2.402 41.299 39.000 -0.173 0.000 1.291 291 F HN 0.066 nan 8.300 nan 0.000 0.472 292 T N 2.976 117.567 114.554 0.062 0.000 2.848 292 T HA 0.759 4.814 4.350 -0.492 0.000 0.285 292 T C -1.102 173.597 174.700 -0.003 0.000 0.995 292 T CA -0.363 61.738 62.100 0.001 0.000 0.970 292 T CB 0.459 69.316 68.868 -0.020 0.000 0.976 292 T HN 0.455 nan 8.240 nan 0.000 0.441 293 I N 5.566 126.118 120.570 -0.030 0.000 2.436 293 I HA 0.478 4.352 4.170 -0.492 0.000 0.289 293 I C -0.285 175.812 176.117 -0.034 0.000 1.010 293 I CA -0.974 60.304 61.300 -0.037 0.000 1.098 293 I CB 1.899 39.853 38.000 -0.075 0.000 1.266 293 I HN 0.719 nan 8.210 nan 0.000 0.434 294 N N 4.336 123.017 118.700 -0.032 0.000 2.966 294 N HA 0.215 4.660 4.740 -0.492 0.000 0.314 294 N C 0.299 175.709 175.510 -0.167 0.000 1.397 294 N CA -0.879 52.117 53.050 -0.090 0.000 0.776 294 N CB 0.385 38.842 38.487 -0.050 0.000 1.576 294 N HN 0.512 nan 8.380 nan 0.000 0.592 295 E N -0.918 119.015 120.200 -0.446 0.000 2.516 295 E HA -0.133 3.922 4.350 -0.492 0.000 0.199 295 E C -0.042 176.279 176.600 -0.465 0.000 1.069 295 E CA 1.064 57.138 56.400 -0.544 0.000 0.876 295 E CB -0.434 28.613 29.700 -1.088 0.000 0.843 295 E HN 0.688 nan 8.360 nan 0.000 0.530 296 Y N 1.264 121.522 120.300 -0.070 0.000 2.539 296 Y HA 0.161 4.419 4.550 -0.487 0.000 0.284 296 Y C 1.425 177.318 175.900 -0.012 0.000 1.134 296 Y CA 0.711 58.785 58.100 -0.043 0.000 1.251 296 Y CB 0.459 38.886 38.460 -0.054 0.000 1.260 296 Y HN 0.123 nan 8.280 nan 0.000 0.528 297 T N -2.102 112.538 114.554 0.143 0.000 2.762 297 T HA 0.522 4.577 4.350 -0.492 0.000 0.301 297 T C -1.412 173.310 174.700 0.038 0.000 1.299 297 T CA -0.741 61.410 62.100 0.086 0.000 1.005 297 T CB 1.685 70.596 68.868 0.071 0.000 1.377 297 T HN 0.065 nan 8.240 nan 0.000 0.504 298 I N 0.749 121.321 120.570 0.003 0.000 2.410 298 I HA 0.651 4.526 4.170 -0.492 0.000 0.286 298 I C -0.912 175.177 176.117 -0.047 0.000 1.009 298 I CA -0.910 60.367 61.300 -0.038 0.000 1.111 298 I CB 1.078 39.012 38.000 -0.109 0.000 1.262 298 I HN 0.667 nan 8.210 nan 0.000 0.443 299 R N 7.920 128.418 120.500 -0.003 0.000 2.778 299 R HA 0.611 4.655 4.340 -0.492 0.000 0.277 299 R C -2.674 173.611 176.300 -0.025 0.000 0.977 299 R CA -1.779 54.309 56.100 -0.021 0.000 0.950 299 R CB 1.647 31.929 30.300 -0.030 0.000 1.165 299 R HN 0.394 nan 8.270 nan 0.000 0.474 300 P HA 0.165 nan 4.420 nan 0.000 0.279 300 P C -0.845 176.293 177.300 -0.270 0.000 1.252 300 P CA -0.322 62.558 63.100 -0.366 0.000 0.811 300 P CB 0.991 32.484 31.700 -0.346 0.000 1.035 301 L N 1.787 122.810 121.223 -0.332 0.000 2.265 301 L HA 0.419 4.464 4.340 -0.492 0.000 0.289 301 L C 1.436 178.195 176.870 -0.184 0.000 1.033 301 L CA -0.614 54.102 54.840 -0.206 0.000 0.814 301 L CB 1.030 42.981 42.059 -0.181 0.000 1.203 301 L HN 0.480 nan 8.230 nan 0.000 0.423 302 G N 1.646 110.368 108.800 -0.131 0.000 2.716 302 G HA2 0.258 3.923 3.960 -0.492 0.000 0.251 302 G HA3 0.258 3.923 3.960 -0.492 0.000 0.251 302 G C 1.219 176.062 174.900 -0.094 0.000 1.224 302 G CA 0.080 45.116 45.100 -0.105 0.000 0.891 302 G HN 0.626 nan 8.290 nan 0.000 0.561 303 V N -0.681 119.187 119.914 -0.076 0.000 2.688 303 V HA -0.107 3.718 4.120 -0.492 0.000 0.256 303 V C 2.662 178.723 176.094 -0.055 0.000 1.084 303 V CA 3.216 65.478 62.300 -0.063 0.000 1.103 303 V CB -0.745 31.048 31.823 -0.050 0.000 0.688 303 V HN 0.803 nan 8.190 nan 0.000 0.480 304 T N -1.202 113.321 114.554 -0.053 0.000 3.014 304 T HA 0.319 4.374 4.350 -0.492 0.000 0.263 304 T C 1.472 176.143 174.700 -0.048 0.000 1.078 304 T CA 1.785 63.858 62.100 -0.044 0.000 1.135 304 T CB -0.177 68.668 68.868 -0.039 0.000 0.895 304 T HN 1.929 nan 8.240 nan 0.000 0.480 305 G N 0.304 109.068 108.800 -0.060 0.000 2.148 305 G HA2 -0.147 3.518 3.960 -0.492 0.000 0.203 305 G HA3 -0.147 3.518 3.960 -0.492 0.000 0.203 305 G C -0.036 174.829 174.900 -0.059 0.000 0.993 305 G CA -0.020 45.042 45.100 -0.063 0.000 0.661 305 G HN 0.627 nan 8.290 nan 0.000 0.518 306 V N 1.291 121.170 119.914 -0.058 0.000 2.481 306 V HA 0.755 4.580 4.120 -0.492 0.000 0.286 306 V C 1.137 177.194 176.094 -0.061 0.000 1.042 306 V CA -0.316 61.953 62.300 -0.051 0.000 0.928 306 V CB 1.460 33.257 31.823 -0.042 0.000 0.986 306 V HN 1.184 nan 8.190 nan 0.000 0.462 307 A N 3.858 126.645 122.820 -0.053 0.000 2.540 307 A HA 0.544 4.569 4.320 -0.492 0.000 0.239 307 A C 0.861 178.411 177.584 -0.057 0.000 1.061 307 A CA 0.689 52.692 52.037 -0.057 0.000 0.758 307 A CB -0.064 18.913 19.000 -0.038 0.000 0.991 307 A HN 1.120 nan 8.150 nan 0.000 0.502 308 G N 0.645 109.404 108.800 -0.069 0.000 2.606 308 G HA2 0.520 4.184 3.960 -0.492 0.000 0.262 308 G HA3 0.520 4.184 3.960 -0.492 0.000 0.262 308 G C -0.330 174.543 174.900 -0.045 0.000 1.394 308 G CA -0.559 44.504 45.100 -0.060 0.000 1.044 308 G HN 0.699 nan 8.290 nan 0.000 0.553 309 E N 0.522 120.699 120.200 -0.038 0.000 2.390 309 E HA 0.205 4.260 4.350 -0.492 0.000 0.261 309 E C -2.084 174.501 176.600 -0.025 0.000 1.076 309 E CA -1.382 55.002 56.400 -0.026 0.000 0.905 309 E CB 0.621 30.311 29.700 -0.018 0.000 0.984 309 E HN 0.051 nan 8.360 nan 0.000 0.427 310 P HA 0.002 nan 4.420 nan 0.000 0.266 310 P C -0.432 176.863 177.300 -0.010 0.000 1.195 310 P CA 0.420 63.514 63.100 -0.009 0.000 0.768 310 P CB 0.405 32.109 31.700 0.007 0.000 0.838 311 L N 5.245 126.443 121.223 -0.041 0.000 2.357 311 L HA 0.430 4.475 4.340 -0.492 0.000 0.273 311 L C -1.692 175.220 176.870 0.070 0.000 1.080 311 L CA -2.243 52.574 54.840 -0.038 0.000 0.803 311 L CB 0.623 42.496 42.059 -0.309 0.000 1.174 311 L HN 0.271 nan 8.230 nan 0.000 0.443 312 P HA 0.092 nan 4.420 nan 0.000 0.268 312 P C -1.034 176.409 177.300 0.237 0.000 1.204 312 P CA -0.026 63.175 63.100 0.169 0.000 0.768 312 P CB 1.200 32.987 31.700 0.145 0.000 0.842 313 V N 3.182 123.212 119.914 0.194 0.000 2.623 313 V HA 0.185 4.010 4.120 -0.492 0.000 0.304 313 V C -0.072 176.112 176.094 0.149 0.000 1.054 313 V CA -0.159 62.257 62.300 0.193 0.000 0.882 313 V CB 1.961 33.929 31.823 0.241 0.000 1.002 313 V HN 0.445 nan 8.190 nan 0.000 0.424 314 D N 1.915 122.294 120.400 -0.034 0.000 2.540 314 D HA 0.339 4.684 4.640 -0.492 0.000 0.229 314 D C 0.176 176.016 176.300 -0.767 0.000 1.250 314 D CA 0.419 54.331 54.000 -0.147 0.000 0.817 314 D CB 0.943 41.713 40.800 -0.050 0.000 1.060 314 D HN 0.694 nan 8.370 nan 0.000 0.508 315 S N -1.708 113.397 115.700 -0.993 0.000 2.633 315 S HA 0.172 4.347 4.470 -0.492 0.000 0.271 315 S C 0.233 174.570 174.600 -0.439 0.000 1.112 315 S CA -0.871 56.663 58.200 -1.111 0.000 0.828 315 S CB 1.172 64.056 63.200 -0.527 0.000 1.086 315 S HN -0.109 nan 8.310 nan 0.000 0.461 316 E N 0.763 120.887 120.200 -0.127 0.000 2.150 316 E HA -0.119 3.935 4.350 -0.492 0.000 0.193 316 E C 1.702 178.487 176.600 0.309 0.000 0.985 316 E CA 1.012 57.560 56.400 0.245 0.000 0.814 316 E CB -0.130 29.824 29.700 0.423 0.000 0.752 316 E HN 0.624 nan 8.360 nan 0.000 0.466 317 K N 1.039 121.390 120.400 -0.082 0.000 2.147 317 K HA -0.201 3.824 4.320 -0.492 0.000 0.205 317 K C 1.362 178.013 176.600 0.085 0.000 1.049 317 K CA 1.481 57.707 56.287 -0.102 0.000 0.936 317 K CB 0.098 32.309 32.500 -0.482 0.000 0.722 317 K HN -0.003 nan 8.250 nan 0.000 0.446 318 D N 0.937 121.326 120.400 -0.019 0.000 2.149 318 D HA -0.167 4.178 4.640 -0.492 0.000 0.198 318 D C 1.894 178.230 176.300 0.061 0.000 0.990 318 D CA 1.182 55.137 54.000 -0.075 0.000 0.839 318 D CB -0.124 40.626 40.800 -0.083 0.000 0.948 318 D HN 0.339 nan 8.370 nan 0.000 0.460 319 I N -0.039 120.677 120.570 0.244 0.000 2.179 319 I HA -0.259 3.616 4.170 -0.492 0.000 0.242 319 I C 2.170 178.395 176.117 0.181 0.000 1.088 319 I CA 0.796 62.254 61.300 0.264 0.000 1.357 319 I CB -0.365 37.750 38.000 0.192 0.000 1.051 319 I HN -0.122 nan 8.210 nan 0.000 0.409 320 F N 1.423 121.475 119.950 0.171 0.000 2.095 320 F HA -0.259 3.959 4.527 -0.515 0.000 0.298 320 F C 2.363 178.240 175.800 0.129 0.000 1.104 320 F CA 1.663 59.800 58.000 0.228 0.000 1.232 320 F CB -0.697 38.529 39.000 0.377 0.000 0.987 320 F HN 0.112 nan 8.300 nan 0.000 0.475 321 D N -0.909 119.622 120.400 0.219 0.000 2.123 321 D HA -0.230 4.115 4.640 -0.492 0.000 0.196 321 D C 2.257 178.525 176.300 -0.053 0.000 0.992 321 D CA 1.510 55.533 54.000 0.038 0.000 0.833 321 D CB -0.757 39.974 40.800 -0.114 0.000 0.954 321 D HN 0.334 nan 8.370 nan 0.000 0.455 322 Y N 1.070 121.288 120.300 -0.137 0.000 2.151 322 Y HA -0.165 4.086 4.550 -0.498 0.000 0.284 322 Y C 2.322 177.866 175.900 -0.593 0.000 1.166 322 Y CA 0.780 58.635 58.100 -0.408 0.000 1.163 322 Y CB -0.230 37.877 38.460 -0.588 0.000 0.974 322 Y HN 0.066 nan 8.280 nan 0.000 0.511 323 I N -1.650 118.755 120.570 -0.275 0.000 3.812 323 I HA 0.090 3.965 4.170 -0.492 0.000 0.320 323 I C -0.074 176.057 176.117 0.024 0.000 1.276 323 I CA 0.220 61.353 61.300 -0.279 0.000 1.164 323 I CB -0.439 37.332 38.000 -0.383 0.000 1.009 323 I HN 0.209 nan 8.210 nan 0.000 0.431 324 Q N 0.224 120.092 119.800 0.113 0.000 2.470 324 Q HA -0.175 3.870 4.340 -0.492 0.000 0.294 324 Q C -1.260 175.002 176.000 0.436 0.000 1.356 324 Q CA 0.513 56.458 55.803 0.236 0.000 0.805 324 Q CB -1.389 27.475 28.738 0.209 0.000 1.157 324 Q HN 0.680 nan 8.270 nan 0.000 0.431 325 W N 1.149 122.557 121.300 0.179 0.000 2.702 325 W HA 0.447 4.786 4.660 -0.534 0.000 0.331 325 W C 0.342 177.011 176.519 0.251 0.000 1.049 325 W CA -1.140 56.317 57.345 0.187 0.000 1.230 325 W CB 1.090 30.675 29.460 0.208 0.000 1.408 325 W HN -0.071 nan 8.180 nan 0.000 0.492 326 K N 2.202 122.772 120.400 0.284 0.000 2.355 326 K HA 0.014 4.039 4.320 -0.492 0.000 0.270 326 K C -0.344 176.364 176.600 0.179 0.000 1.003 326 K CA -0.477 55.916 56.287 0.176 0.000 0.957 326 K CB 0.555 33.085 32.500 0.049 0.000 0.939 326 K HN 0.348 nan 8.250 nan 0.000 0.482 327 Y N 2.358 122.602 120.300 -0.094 0.000 2.610 327 Y HA -0.042 4.471 4.550 -0.061 0.000 0.332 327 Y C -0.235 175.424 175.900 -0.401 0.000 1.201 327 Y CA 0.458 58.286 58.100 -0.453 0.000 1.465 327 Y CB 0.504 38.734 38.460 -0.383 0.000 1.283 327 Y HN 0.402 nan 8.280 nan 0.000 0.563 328 R N 4.800 124.501 120.500 -1.330 0.000 2.439 328 R HA 0.230 4.275 4.340 -0.492 0.000 0.310 328 R C -0.546 175.050 176.300 -1.173 0.000 0.955 328 R CA -0.995 54.599 56.100 -0.844 0.000 0.853 328 R CB 1.362 31.465 30.300 -0.328 0.000 1.171 328 R HN 0.631 nan 8.270 nan 0.000 0.449 329 E N 3.014 122.750 120.200 -0.773 0.000 2.422 329 E HA -0.016 4.039 4.350 -0.492 0.000 0.260 329 E C -1.614 174.754 176.600 -0.388 0.000 1.108 329 E CA -1.623 54.473 56.400 -0.508 0.000 0.943 329 E CB 0.478 30.038 29.700 -0.234 0.000 0.961 329 E HN 0.302 nan 8.360 nan 0.000 0.443 330 P HA -0.246 nan 4.420 nan 0.000 0.216 330 P C 1.145 178.306 177.300 -0.233 0.000 1.157 330 P CA 2.246 65.216 63.100 -0.217 0.000 0.880 330 P CB 0.066 31.697 31.700 -0.115 0.000 0.791 331 K N -1.055 119.230 120.400 -0.192 0.000 2.360 331 K HA -0.132 3.892 4.320 -0.492 0.000 0.201 331 K C 0.602 177.094 176.600 -0.180 0.000 1.046 331 K CA 1.563 57.748 56.287 -0.170 0.000 0.940 331 K CB -0.558 31.857 32.500 -0.142 0.000 0.748 331 K HN 0.149 nan 8.250 nan 0.000 0.465 332 D N 0.934 121.198 120.400 -0.228 0.000 2.402 332 D HA 0.077 4.422 4.640 -0.492 0.000 0.216 332 D C 0.400 176.544 176.300 -0.260 0.000 1.128 332 D CA 0.043 53.915 54.000 -0.214 0.000 0.833 332 D CB 0.526 41.199 40.800 -0.211 0.000 0.971 332 D HN 0.288 nan 8.370 nan 0.000 0.503 333 R N 0.047 120.327 120.500 -0.366 0.000 2.507 333 R HA 0.208 4.253 4.340 -0.492 0.000 0.298 333 R C 0.261 176.398 176.300 -0.271 0.000 0.999 333 R CA -0.103 55.643 56.100 -0.590 0.000 1.082 333 R CB 0.578 30.156 30.300 -1.203 0.000 1.246 333 R HN -0.189 nan 8.270 nan 0.000 0.553 334 S N 2.070 117.682 115.700 -0.147 0.000 3.729 334 S HA 0.123 4.298 4.470 -0.492 0.000 0.235 334 S C -0.099 174.497 174.600 -0.007 0.000 1.367 334 S CA -0.152 58.008 58.200 -0.065 0.000 0.907 334 S CB 0.077 63.234 63.200 -0.071 0.000 1.471 334 S HN 0.231 nan 8.310 nan 0.000 0.476 335 E N 0.000 120.233 120.200 0.054 0.000 2.725 335 E HA 0.000 4.055 4.350 -0.492 0.000 0.291 335 E CA 0.000 56.444 56.400 0.073 0.000 0.976 335 E CB 0.000 29.781 29.700 0.135 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440