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 3c2l_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 0.000 174.719 174.700 0.032 0.000 1.109 10 T CA 0.000 62.111 62.100 0.018 0.000 1.349 10 T CB 0.000 68.877 68.868 0.016 0.000 0.612 11 L N 0.555 121.800 121.223 0.037 0.000 2.109 11 L HA 0.230 4.584 4.340 0.023 0.000 0.207 11 L C 1.618 178.535 176.870 0.079 0.000 1.086 11 L CA 0.813 55.685 54.840 0.053 0.000 0.760 11 L CB -0.177 41.913 42.059 0.052 0.000 0.910 11 L HN 0.458 nan 8.230 nan 0.000 0.437 12 N N 0.182 118.931 118.700 0.082 0.000 2.380 12 N HA 0.096 4.850 4.740 0.023 0.000 0.255 12 N C 1.401 176.944 175.510 0.054 0.000 1.158 12 N CA 0.412 53.515 53.050 0.088 0.000 0.878 12 N CB 0.984 39.529 38.487 0.098 0.000 1.138 12 N HN 0.183 nan 8.380 nan 0.000 0.509 13 G N 0.893 109.725 108.800 0.054 0.000 2.440 13 G HA2 -0.246 3.728 3.960 0.023 0.000 0.218 13 G HA3 -0.246 3.728 3.960 0.023 0.000 0.218 13 G C 1.508 176.418 174.900 0.018 0.000 1.154 13 G CA 1.103 46.223 45.100 0.033 0.000 0.767 13 G HN 0.393 nan 8.290 nan 0.000 0.552 14 G N 0.779 109.631 108.800 0.086 0.000 2.422 14 G HA2 -0.144 3.830 3.960 0.023 0.000 0.218 14 G HA3 -0.144 3.830 3.960 0.023 0.000 0.218 14 G C 1.755 176.414 174.900 -0.402 0.000 1.146 14 G CA 0.782 45.941 45.100 0.099 0.000 0.769 14 G HN 0.463 nan 8.290 nan 0.000 0.547 15 I N 1.316 121.717 120.570 -0.282 0.000 2.233 15 I HA -0.130 4.053 4.170 0.023 0.000 0.243 15 I C 3.172 179.128 176.117 -0.268 0.000 1.093 15 I CA 1.683 62.746 61.300 -0.395 0.000 1.380 15 I CB -0.441 37.484 38.000 -0.125 0.000 1.067 15 I HN 0.322 nan 8.210 nan 0.000 0.413 16 T N -2.644 111.827 114.554 -0.139 0.000 2.995 16 T HA -0.114 4.249 4.350 0.023 0.000 0.269 16 T C 1.461 176.102 174.700 -0.099 0.000 1.091 16 T CA 0.961 63.008 62.100 -0.090 0.000 1.128 16 T CB -0.268 68.577 68.868 -0.038 0.000 0.891 16 T HN 0.207 nan 8.240 nan 0.000 0.492 17 D N 0.741 121.066 120.400 -0.124 0.000 2.123 17 D HA -0.007 4.647 4.640 0.023 0.000 0.200 17 D C 2.007 178.223 176.300 -0.140 0.000 0.976 17 D CA 0.931 54.874 54.000 -0.095 0.000 0.831 17 D CB -0.302 40.458 40.800 -0.066 0.000 0.974 17 D HN 0.384 nan 8.370 nan 0.000 0.469 18 M N 0.623 120.067 119.600 -0.260 0.000 2.065 18 M HA -0.180 4.314 4.480 0.023 0.000 0.259 18 M C 2.147 178.314 176.300 -0.223 0.000 1.069 18 M CA 1.355 56.484 55.300 -0.285 0.000 1.110 18 M CB -0.186 32.104 32.600 -0.516 0.000 1.328 18 M HN -0.035 nan 8.290 nan 0.000 0.405 19 L N -0.577 120.529 121.223 -0.196 0.000 2.127 19 L HA -0.231 4.122 4.340 0.023 0.000 0.211 19 L C 2.300 179.092 176.870 -0.130 0.000 1.089 19 L CA 1.605 56.358 54.840 -0.146 0.000 0.757 19 L CB -1.100 40.946 42.059 -0.023 0.000 0.899 19 L HN 0.392 nan 8.230 nan 0.000 0.434 20 T N -1.101 113.406 114.554 -0.079 0.000 2.812 20 T HA -0.202 4.161 4.350 0.023 0.000 0.264 20 T C 1.794 176.493 174.700 -0.001 0.000 1.042 20 T CA 1.410 63.499 62.100 -0.018 0.000 1.140 20 T CB -0.015 68.852 68.868 -0.002 0.000 0.870 20 T HN 0.385 nan 8.240 nan 0.000 0.445 21 E N 0.764 120.941 120.200 -0.038 0.000 2.077 21 E HA -0.089 4.275 4.350 0.023 0.000 0.193 21 E C 2.131 178.726 176.600 -0.008 0.000 0.989 21 E CA 0.841 57.236 56.400 -0.008 0.000 0.800 21 E CB -0.281 29.399 29.700 -0.032 0.000 0.746 21 E HN 0.402 nan 8.360 nan 0.000 0.452 22 L N 0.461 121.593 121.223 -0.152 0.000 2.042 22 L HA -0.234 4.120 4.340 0.023 0.000 0.210 22 L C 2.645 179.457 176.870 -0.097 0.000 1.076 22 L CA 1.178 55.854 54.840 -0.274 0.000 0.749 22 L CB -0.544 40.976 42.059 -0.898 0.000 0.893 22 L HN 0.283 nan 8.230 nan 0.000 0.432 23 A N 0.151 122.959 122.820 -0.021 0.000 1.835 23 A HA -0.247 4.086 4.320 0.023 0.000 0.215 23 A C 2.084 179.900 177.584 0.386 0.000 1.199 23 A CA 1.990 54.207 52.037 0.301 0.000 0.615 23 A CB -0.788 18.362 19.000 0.250 0.000 0.838 23 A HN 0.437 nan 8.150 nan 0.000 0.444 24 N N -0.966 117.900 118.700 0.277 0.000 2.091 24 N HA -0.211 4.543 4.740 0.023 0.000 0.193 24 N C 1.571 177.163 175.510 0.136 0.000 1.021 24 N CA 1.848 54.996 53.050 0.163 0.000 0.862 24 N CB -0.568 37.998 38.487 0.131 0.000 1.018 24 N HN 0.622 nan 8.380 nan 0.000 0.429 25 F N 2.544 122.518 119.950 0.041 0.000 2.026 25 F HA -0.214 4.327 4.527 0.023 0.000 0.296 25 F C 2.332 178.163 175.800 0.051 0.000 1.133 25 F CA 1.388 59.406 58.000 0.030 0.000 1.188 25 F CB -0.067 38.938 39.000 0.008 0.000 0.968 25 F HN -0.076 nan 8.300 nan 0.000 0.476 26 E N 0.679 120.733 120.200 -0.243 0.000 2.219 26 E HA -0.288 4.076 4.350 0.023 0.000 0.198 26 E C 1.912 178.399 176.600 -0.187 0.000 0.998 26 E CA 1.767 57.999 56.400 -0.282 0.000 0.818 26 E CB -0.459 29.302 29.700 0.103 0.000 0.741 26 E HN 0.580 nan 8.360 nan 0.000 0.477 27 K N 0.166 120.495 120.400 -0.118 0.000 2.166 27 K HA 0.010 4.343 4.320 0.023 0.000 0.201 27 K C 1.656 178.124 176.600 -0.220 0.000 1.052 27 K CA 0.842 56.988 56.287 -0.234 0.000 0.969 27 K CB 0.225 32.370 32.500 -0.591 0.000 0.761 27 K HN -0.098 nan 8.250 nan 0.000 0.459 28 N N 0.190 118.793 118.700 -0.162 0.000 2.368 28 N HA -0.031 4.723 4.740 0.023 0.000 0.178 28 N C 1.754 177.210 175.510 -0.090 0.000 1.021 28 N CA 1.249 54.239 53.050 -0.101 0.000 0.875 28 N CB 0.199 38.670 38.487 -0.027 0.000 1.020 28 N HN 0.032 nan 8.380 nan 0.000 0.433 29 V N 0.516 120.347 119.914 -0.138 0.000 2.326 29 V HA 0.023 4.156 4.120 0.023 0.000 0.238 29 V C 2.029 177.986 176.094 -0.227 0.000 1.038 29 V CA 1.163 63.389 62.300 -0.124 0.000 1.032 29 V CB -0.757 31.078 31.823 0.020 0.000 0.675 29 V HN 0.143 nan 8.190 nan 0.000 0.467 30 S N -1.101 114.317 115.700 -0.470 0.000 2.474 30 S HA -0.157 4.327 4.470 0.023 0.000 0.235 30 S C 1.026 175.516 174.600 -0.184 0.000 0.997 30 S CA 0.609 58.613 58.200 -0.327 0.000 0.949 30 S CB -0.372 62.576 63.200 -0.421 0.000 0.766 30 S HN 0.652 nan 8.310 nan 0.000 0.517 31 Q N -1.022 118.672 119.800 -0.177 0.000 2.461 31 Q HA -0.228 4.126 4.340 0.023 0.000 0.273 31 Q C -0.136 175.797 176.000 -0.112 0.000 1.163 31 Q CA 0.504 56.229 55.803 -0.129 0.000 0.929 31 Q CB -1.558 27.122 28.738 -0.096 0.000 1.334 31 Q HN 0.549 nan 8.270 nan 0.000 0.499 32 A N 0.434 123.188 122.820 -0.110 0.000 2.511 32 A HA 0.461 4.795 4.320 0.023 0.000 0.340 32 A C 0.542 178.090 177.584 -0.061 0.000 1.396 32 A CA -0.361 51.634 52.037 -0.070 0.000 0.887 32 A CB 0.245 19.228 19.000 -0.030 0.000 1.145 32 A HN 0.399 nan 8.150 nan 0.000 0.497 33 I N 1.266 121.741 120.570 -0.157 0.000 2.567 33 I HA -0.163 4.021 4.170 0.023 0.000 0.257 33 I C 1.560 177.624 176.117 -0.089 0.000 1.184 33 I CA 1.655 62.870 61.300 -0.142 0.000 1.451 33 I CB -0.093 37.745 38.000 -0.271 0.000 1.089 33 I HN 0.716 nan 8.210 nan 0.000 0.441 34 H N 0.390 119.510 119.070 0.084 0.000 2.525 34 H HA 0.106 4.676 4.556 0.023 0.000 0.275 34 H C 1.946 177.292 175.328 0.029 0.000 0.984 34 H CA 0.694 56.773 56.048 0.052 0.000 1.264 34 H CB -0.012 29.761 29.762 0.019 0.000 1.432 34 H HN 0.398 nan 8.280 nan 0.000 0.549 35 K N 0.278 120.757 120.400 0.133 0.000 2.076 35 K HA -0.113 4.221 4.320 0.023 0.000 0.204 35 K C 2.026 178.714 176.600 0.146 0.000 1.051 35 K CA 0.659 56.984 56.287 0.063 0.000 0.949 35 K CB -0.156 32.400 32.500 0.094 0.000 0.726 35 K HN 0.171 nan 8.250 nan 0.000 0.443 36 Y N 3.194 123.546 120.300 0.087 0.000 2.053 36 Y HA -0.301 4.263 4.550 0.023 0.000 0.277 36 Y C 1.860 177.827 175.900 0.111 0.000 1.159 36 Y CA 1.632 59.804 58.100 0.120 0.000 1.125 36 Y CB -0.566 37.918 38.460 0.039 0.000 0.969 36 Y HN 0.053 nan 8.280 nan 0.000 0.492 37 N N 0.719 119.380 118.700 -0.065 0.000 2.061 37 N HA -0.241 4.513 4.740 0.023 0.000 0.193 37 N C 2.062 177.498 175.510 -0.122 0.000 1.030 37 N CA 1.747 54.697 53.050 -0.166 0.000 0.856 37 N CB -0.987 37.528 38.487 0.046 0.000 1.023 37 N HN 0.577 nan 8.380 nan 0.000 0.424 38 A N 0.563 123.342 122.820 -0.069 0.000 1.892 38 A HA -0.212 4.122 4.320 0.023 0.000 0.218 38 A C 2.050 179.545 177.584 -0.149 0.000 1.188 38 A CA 1.476 53.434 52.037 -0.130 0.000 0.631 38 A CB -1.067 17.811 19.000 -0.203 0.000 0.822 38 A HN 0.328 nan 8.150 nan 0.000 0.447 39 Y N -0.835 119.431 120.300 -0.056 0.000 2.200 39 Y HA -0.112 4.452 4.550 0.023 0.000 0.290 39 Y C 2.579 178.414 175.900 -0.107 0.000 1.137 39 Y CA 1.655 59.722 58.100 -0.056 0.000 1.163 39 Y CB -0.506 37.945 38.460 -0.014 0.000 0.988 39 Y HN 0.328 nan 8.280 nan 0.000 0.518 40 R N 0.865 121.335 120.500 -0.051 0.000 2.091 40 R HA -0.193 4.160 4.340 0.023 0.000 0.238 40 R C 2.280 178.531 176.300 -0.082 0.000 1.136 40 R CA 1.955 57.956 56.100 -0.165 0.000 0.959 40 R CB -0.250 29.773 30.300 -0.462 0.000 0.856 40 R HN 0.270 nan 8.270 nan 0.000 0.437 41 K N -0.645 119.713 120.400 -0.071 0.000 1.984 41 K HA -0.079 4.255 4.320 0.023 0.000 0.209 41 K C 1.971 178.561 176.600 -0.017 0.000 1.046 41 K CA 1.402 57.668 56.287 -0.035 0.000 0.934 41 K CB -0.321 32.159 32.500 -0.033 0.000 0.717 41 K HN 0.223 nan 8.250 nan 0.000 0.438 42 A N 1.177 123.988 122.820 -0.014 0.000 1.927 42 A HA -0.242 4.091 4.320 0.023 0.000 0.220 42 A C 2.336 179.922 177.584 0.003 0.000 1.185 42 A CA 2.354 54.389 52.037 -0.004 0.000 0.639 42 A CB -1.037 17.971 19.000 0.015 0.000 0.820 42 A HN 0.556 nan 8.150 nan 0.000 0.451 43 A N -0.993 121.835 122.820 0.013 0.000 1.877 43 A HA -0.110 4.223 4.320 0.023 0.000 0.216 43 A C 2.503 180.085 177.584 -0.004 0.000 1.186 43 A CA 2.256 54.294 52.037 0.001 0.000 0.620 43 A CB -1.102 17.897 19.000 -0.003 0.000 0.822 43 A HN 0.682 nan 8.150 nan 0.000 0.443 44 S N -0.803 114.895 115.700 -0.004 0.000 2.383 44 S HA -0.128 4.355 4.470 0.023 0.000 0.229 44 S C 1.888 176.493 174.600 0.008 0.000 1.030 44 S CA 1.631 59.833 58.200 0.003 0.000 1.002 44 S CB -0.480 62.725 63.200 0.009 0.000 0.829 44 S HN 0.276 nan 8.310 nan 0.000 0.467 45 V N 1.535 121.451 119.914 0.004 0.000 2.307 45 V HA -0.094 4.039 4.120 0.023 0.000 0.245 45 V C 2.250 178.348 176.094 0.006 0.000 1.045 45 V CA 1.918 64.220 62.300 0.003 0.000 1.024 45 V CB -0.458 31.358 31.823 -0.011 0.000 0.651 45 V HN 0.519 nan 8.190 nan 0.000 0.449 46 I N 0.385 120.949 120.570 -0.011 0.000 2.252 46 I HA -0.159 4.025 4.170 0.023 0.000 0.245 46 I C 2.384 178.533 176.117 0.053 0.000 1.102 46 I CA 1.350 62.647 61.300 -0.005 0.000 1.385 46 I CB -0.492 37.492 38.000 -0.027 0.000 1.064 46 I HN 0.274 nan 8.210 nan 0.000 0.414 47 A N -0.066 122.770 122.820 0.027 0.000 2.264 47 A HA -0.166 4.168 4.320 0.023 0.000 0.207 47 A C 2.057 179.656 177.584 0.025 0.000 1.196 47 A CA 1.202 53.254 52.037 0.025 0.000 0.778 47 A CB -0.440 18.564 19.000 0.006 0.000 0.779 47 A HN 0.406 nan 8.150 nan 0.000 0.483 48 K N -2.046 118.380 120.400 0.044 0.000 2.477 48 K HA 0.138 4.471 4.320 0.023 0.000 0.208 48 K C -0.525 176.111 176.600 0.061 0.000 1.117 48 K CA -0.465 55.837 56.287 0.025 0.000 1.039 48 K CB 0.285 32.788 32.500 0.005 0.000 0.937 48 K HN 0.325 nan 8.250 nan 0.000 0.570 49 Y N 2.861 123.124 120.300 -0.060 0.000 2.442 49 Y HA 0.133 4.696 4.550 0.022 0.000 0.330 49 Y C -1.813 174.010 175.900 -0.128 0.000 1.129 49 Y CA -2.042 56.008 58.100 -0.083 0.000 1.365 49 Y CB 1.149 39.589 38.460 -0.034 0.000 1.233 49 Y HN 0.039 nan 8.280 nan 0.000 0.529 50 P HA -0.032 nan 4.420 nan 0.000 0.241 50 P C -0.444 176.477 177.300 -0.632 0.000 1.191 50 P CA 1.125 63.897 63.100 -0.546 0.000 0.771 50 P CB 0.500 31.853 31.700 -0.579 0.000 0.929 51 H N 0.128 118.832 119.070 -0.610 0.000 2.693 51 H HA 0.407 4.977 4.556 0.023 0.000 0.348 51 H C -0.001 175.302 175.328 -0.042 0.000 1.222 51 H CA -0.814 55.024 56.048 -0.351 0.000 1.270 51 H CB 1.240 30.732 29.762 -0.450 0.000 1.798 51 H HN -0.133 nan 8.280 nan 0.000 0.592 52 K N 1.629 122.141 120.400 0.186 0.000 2.264 52 K HA 0.282 4.616 4.320 0.023 0.000 0.277 52 K C -0.402 176.336 176.600 0.230 0.000 1.067 52 K CA -0.398 55.997 56.287 0.181 0.000 0.900 52 K CB -0.037 32.529 32.500 0.110 0.000 1.124 52 K HN 0.422 nan 8.250 nan 0.000 0.469 53 I N 5.664 126.393 120.570 0.264 0.000 2.769 53 I HA -0.110 4.074 4.170 0.023 0.000 0.285 53 I C 0.898 177.098 176.117 0.139 0.000 1.173 53 I CA 0.589 62.014 61.300 0.209 0.000 1.389 53 I CB 0.401 38.478 38.000 0.128 0.000 1.404 53 I HN 0.708 nan 8.210 nan 0.000 0.544 54 K N 4.168 124.639 120.400 0.119 0.000 2.374 54 K HA 0.111 4.444 4.320 0.023 0.000 0.196 54 K C 0.271 176.909 176.600 0.064 0.000 1.023 54 K CA 0.108 56.443 56.287 0.080 0.000 1.103 54 K CB 0.300 32.837 32.500 0.063 0.000 0.848 54 K HN 0.787 nan 8.250 nan 0.000 0.528 55 S N -2.850 112.889 115.700 0.064 0.000 2.615 55 S HA 0.277 4.760 4.470 0.023 0.000 0.268 55 S C 0.700 175.324 174.600 0.040 0.000 1.146 55 S CA -0.523 57.707 58.200 0.049 0.000 0.818 55 S CB 0.904 64.127 63.200 0.038 0.000 1.111 55 S HN 0.026 nan 8.310 nan 0.000 0.465 56 G N 0.375 109.197 108.800 0.037 0.000 2.448 56 G HA2 0.270 4.244 3.960 0.023 0.000 0.218 56 G HA3 0.270 4.244 3.960 0.023 0.000 0.218 56 G C 1.374 176.279 174.900 0.008 0.000 1.135 56 G CA 0.855 45.970 45.100 0.026 0.000 0.784 56 G HN 1.316 nan 8.290 nan 0.000 0.543 57 A N 0.724 123.551 122.820 0.013 0.000 1.929 57 A HA 0.053 4.387 4.320 0.023 0.000 0.216 57 A C 2.064 179.647 177.584 -0.002 0.000 1.176 57 A CA 1.825 53.866 52.037 0.007 0.000 0.628 57 A CB -0.347 18.662 19.000 0.014 0.000 0.816 57 A HN 0.439 nan 8.150 nan 0.000 0.444 58 E N -0.015 120.187 120.200 0.004 0.000 2.051 58 E HA -0.150 4.214 4.350 0.023 0.000 0.192 58 E C 2.096 178.639 176.600 -0.096 0.000 0.991 58 E CA 1.107 57.508 56.400 0.001 0.000 0.799 58 E CB -0.240 29.491 29.700 0.053 0.000 0.748 58 E HN 0.535 nan 8.360 nan 0.000 0.449 59 A N 0.930 123.683 122.820 -0.112 0.000 1.969 59 A HA -0.159 4.174 4.320 0.023 0.000 0.218 59 A C 2.033 179.545 177.584 -0.121 0.000 1.169 59 A CA 1.607 53.538 52.037 -0.177 0.000 0.635 59 A CB -0.350 18.585 19.000 -0.108 0.000 0.810 59 A HN 0.111 nan 8.150 nan 0.000 0.445 60 K N 0.657 121.019 120.400 -0.063 0.000 2.360 60 K HA -0.067 4.267 4.320 0.023 0.000 0.201 60 K C 1.597 178.174 176.600 -0.037 0.000 1.046 60 K CA 1.474 57.738 56.287 -0.039 0.000 0.945 60 K CB -0.251 32.240 32.500 -0.016 0.000 0.750 60 K HN 0.538 nan 8.250 nan 0.000 0.464 61 K N 0.034 120.406 120.400 -0.047 0.000 2.097 61 K HA -0.007 4.326 4.320 0.023 0.000 0.205 61 K C 0.311 176.893 176.600 -0.029 0.000 1.050 61 K CA 0.543 56.816 56.287 -0.024 0.000 0.938 61 K CB -0.238 32.259 32.500 -0.004 0.000 0.718 61 K HN 0.109 nan 8.250 nan 0.000 0.442 62 L N 3.385 124.565 121.223 -0.072 0.000 2.461 62 L HA 0.095 4.448 4.340 0.023 0.000 0.272 62 L C -1.996 174.855 176.870 -0.032 0.000 1.197 62 L CA -1.841 52.964 54.840 -0.060 0.000 0.836 62 L CB -0.201 41.785 42.059 -0.120 0.000 1.105 62 L HN -0.010 nan 8.230 nan 0.000 0.477 63 P HA 0.154 nan 4.420 nan 0.000 0.280 63 P C 0.510 177.805 177.300 -0.008 0.000 1.300 63 P CA 0.255 63.355 63.100 0.000 0.000 0.785 63 P CB 1.320 33.032 31.700 0.021 0.000 0.874 64 G N 2.324 111.113 108.800 -0.018 0.000 2.336 64 G HA2 -0.148 3.826 3.960 0.023 0.000 0.194 64 G HA3 -0.148 3.826 3.960 0.023 0.000 0.194 64 G C -0.361 174.515 174.900 -0.039 0.000 0.999 64 G CA -0.369 44.715 45.100 -0.028 0.000 0.669 64 G HN 0.464 nan 8.290 nan 0.000 0.482 65 V N 2.304 122.196 119.914 -0.037 0.000 2.294 65 V HA 0.714 4.848 4.120 0.023 0.000 0.272 65 V C 1.054 177.130 176.094 -0.031 0.000 1.027 65 V CA 0.180 62.458 62.300 -0.036 0.000 0.823 65 V CB 0.698 32.493 31.823 -0.047 0.000 1.030 65 V HN 0.628 nan 8.190 nan 0.000 0.457 66 G N 3.020 111.801 108.800 -0.032 0.000 2.606 66 G HA2 0.359 4.332 3.960 0.023 0.000 0.262 66 G HA3 0.359 4.332 3.960 0.023 0.000 0.262 66 G C 1.014 175.908 174.900 -0.009 0.000 1.394 66 G CA 0.384 45.470 45.100 -0.024 0.000 1.044 66 G HN 0.490 nan 8.290 nan 0.000 0.553 67 T N 0.882 115.434 114.554 -0.004 0.000 2.652 67 T HA -0.120 4.243 4.350 0.023 0.000 0.267 67 T C 2.402 177.115 174.700 0.021 0.000 1.039 67 T CA 1.467 63.572 62.100 0.008 0.000 1.153 67 T CB -0.146 68.727 68.868 0.009 0.000 0.863 67 T HN 0.300 nan 8.240 nan 0.000 0.428 68 K N 1.147 121.560 120.400 0.023 0.000 2.063 68 K HA 0.059 4.393 4.320 0.023 0.000 0.208 68 K C 2.248 178.893 176.600 0.074 0.000 1.048 68 K CA 1.066 57.383 56.287 0.050 0.000 0.928 68 K CB -0.744 31.788 32.500 0.054 0.000 0.713 68 K HN 0.413 nan 8.250 nan 0.000 0.442 69 I N 0.958 121.566 120.570 0.064 0.000 2.546 69 I HA -0.181 4.003 4.170 0.023 0.000 0.255 69 I C 2.361 178.513 176.117 0.058 0.000 1.163 69 I CA 0.732 62.086 61.300 0.089 0.000 1.457 69 I CB -0.326 37.720 38.000 0.077 0.000 1.092 69 I HN 0.042 nan 8.210 nan 0.000 0.434 70 A N 0.524 123.366 122.820 0.037 0.000 1.929 70 A HA -0.228 4.106 4.320 0.023 0.000 0.216 70 A C 2.282 179.893 177.584 0.045 0.000 1.176 70 A CA 1.619 53.674 52.037 0.030 0.000 0.628 70 A CB -0.469 18.541 19.000 0.016 0.000 0.816 70 A HN 0.464 nan 8.150 nan 0.000 0.444 71 E N 0.115 120.344 120.200 0.048 0.000 2.072 71 E HA -0.193 4.171 4.350 0.023 0.000 0.191 71 E C 1.921 178.562 176.600 0.068 0.000 0.985 71 E CA 1.400 57.831 56.400 0.053 0.000 0.801 71 E CB -0.093 29.637 29.700 0.050 0.000 0.750 71 E HN 0.570 nan 8.360 nan 0.000 0.452 72 K N 0.172 120.619 120.400 0.080 0.000 2.057 72 K HA -0.080 4.253 4.320 0.023 0.000 0.206 72 K C 2.246 178.912 176.600 0.111 0.000 1.050 72 K CA 1.182 57.524 56.287 0.092 0.000 0.935 72 K CB -0.108 32.449 32.500 0.095 0.000 0.715 72 K HN 0.255 nan 8.250 nan 0.000 0.439 73 I N 1.616 122.242 120.570 0.094 0.000 2.226 73 I HA -0.289 3.895 4.170 0.023 0.000 0.245 73 I C 1.803 178.003 176.117 0.138 0.000 1.100 73 I CA 1.189 62.558 61.300 0.116 0.000 1.374 73 I CB -0.259 37.783 38.000 0.069 0.000 1.057 73 I HN 0.139 nan 8.210 nan 0.000 0.413 74 D N 0.418 120.874 120.400 0.093 0.000 2.144 74 D HA -0.223 4.430 4.640 0.023 0.000 0.199 74 D C 1.991 178.337 176.300 0.077 0.000 0.984 74 D CA 1.224 55.269 54.000 0.074 0.000 0.834 74 D CB -0.089 40.742 40.800 0.052 0.000 0.955 74 D HN 0.462 nan 8.370 nan 0.000 0.465 75 E N -0.319 119.936 120.200 0.092 0.000 2.015 75 E HA -0.176 4.187 4.350 0.023 0.000 0.191 75 E C 2.111 178.769 176.600 0.096 0.000 0.991 75 E CA 0.443 56.891 56.400 0.079 0.000 0.802 75 E CB -0.303 29.447 29.700 0.084 0.000 0.759 75 E HN 0.129 nan 8.360 nan 0.000 0.447 76 F N 1.006 120.962 119.950 0.011 0.000 2.115 76 F HA -0.272 4.269 4.527 0.023 0.000 0.300 76 F C 1.961 177.768 175.800 0.011 0.000 1.092 76 F CA 1.314 59.320 58.000 0.009 0.000 1.245 76 F CB -0.285 38.721 39.000 0.010 0.000 0.995 76 F HN 0.123 nan 8.300 nan 0.000 0.481 77 L N 0.017 121.292 121.223 0.088 0.000 1.976 77 L HA -0.104 4.250 4.340 0.023 0.000 0.209 77 L C 2.649 179.470 176.870 -0.081 0.000 1.071 77 L CA 2.029 56.865 54.840 -0.006 0.000 0.746 77 L CB -1.733 40.369 42.059 0.072 0.000 0.890 77 L HN 0.224 nan 8.230 nan 0.000 0.432 78 A N -0.886 121.914 122.820 -0.033 0.000 1.848 78 A HA -0.259 4.074 4.320 0.023 0.000 0.211 78 A C 2.341 179.879 177.584 -0.077 0.000 1.225 78 A CA 3.130 55.143 52.037 -0.040 0.000 0.637 78 A CB -1.555 17.439 19.000 -0.010 0.000 0.867 78 A HN 0.533 nan 8.150 nan 0.000 0.463 79 T N -3.043 111.473 114.554 -0.063 0.000 2.544 79 T HA 0.148 4.512 4.350 0.023 0.000 0.264 79 T C 1.589 176.203 174.700 -0.145 0.000 1.096 79 T CA 2.688 64.743 62.100 -0.075 0.000 1.181 79 T CB -1.012 67.832 68.868 -0.039 0.000 0.864 79 T HN 2.192 nan 8.240 nan 0.000 0.415 80 G N 1.144 109.794 108.800 -0.251 0.000 2.198 80 G HA2 0.022 3.996 3.960 0.023 0.000 0.156 80 G HA3 0.022 3.996 3.960 0.023 0.000 0.156 80 G C -0.088 174.585 174.900 -0.378 0.000 1.012 80 G CA 0.215 45.054 45.100 -0.435 0.000 0.692 80 G HN 1.046 nan 8.290 nan 0.000 0.492 81 K N -1.434 118.878 120.400 -0.146 0.000 2.617 81 K HA 0.777 5.111 4.320 0.023 0.000 0.293 81 K C -2.033 174.660 176.600 0.155 0.000 1.034 81 K CA -1.244 55.093 56.287 0.084 0.000 0.884 81 K CB 1.319 33.838 32.500 0.032 0.000 1.541 81 K HN 0.413 nan 8.250 nan 0.000 0.409 82 L N 1.980 123.299 121.223 0.160 0.000 2.333 82 L HA 0.471 4.825 4.340 0.023 0.000 0.280 82 L C 1.038 177.933 176.870 0.041 0.000 1.004 82 L CA -0.310 54.593 54.840 0.104 0.000 0.820 82 L CB 1.598 43.709 42.059 0.087 0.000 1.247 82 L HN 0.746 nan 8.230 nan 0.000 0.416 83 R N 2.260 122.778 120.500 0.029 0.000 2.080 83 R HA -0.168 4.185 4.340 0.023 0.000 0.236 83 R C 1.657 177.949 176.300 -0.013 0.000 1.137 83 R CA 1.856 57.961 56.100 0.008 0.000 0.943 83 R CB -0.202 30.104 30.300 0.011 0.000 0.846 83 R HN 0.595 nan 8.270 nan 0.000 0.431 84 K N 1.100 121.492 120.400 -0.013 0.000 2.160 84 K HA -0.155 4.179 4.320 0.023 0.000 0.206 84 K C 1.893 178.430 176.600 -0.106 0.000 1.047 84 K CA 1.252 57.512 56.287 -0.046 0.000 0.930 84 K CB -0.008 32.480 32.500 -0.020 0.000 0.720 84 K HN 0.188 nan 8.250 nan 0.000 0.450 85 L N 0.394 121.567 121.223 -0.082 0.000 2.209 85 L HA -0.067 4.287 4.340 0.023 0.000 0.207 85 L C 2.360 179.178 176.870 -0.087 0.000 1.094 85 L CA 0.460 55.234 54.840 -0.110 0.000 0.790 85 L CB -0.222 41.797 42.059 -0.066 0.000 0.932 85 L HN 0.158 nan 8.230 nan 0.000 0.447 86 E N 0.823 120.993 120.200 -0.049 0.000 2.051 86 E HA -0.217 4.147 4.350 0.023 0.000 0.192 86 E C 2.071 178.638 176.600 -0.055 0.000 0.991 86 E CA 1.188 57.566 56.400 -0.036 0.000 0.799 86 E CB -0.070 29.619 29.700 -0.018 0.000 0.748 86 E HN 0.454 nan 8.360 nan 0.000 0.449 87 K N 0.492 120.852 120.400 -0.067 0.000 2.020 87 K HA -0.134 4.199 4.320 0.023 0.000 0.212 87 K C 2.393 178.927 176.600 -0.110 0.000 1.050 87 K CA 1.335 57.577 56.287 -0.074 0.000 0.929 87 K CB -0.313 32.144 32.500 -0.071 0.000 0.714 87 K HN 0.104 nan 8.250 nan 0.000 0.443 88 I N 0.954 121.409 120.570 -0.191 0.000 2.099 88 I HA -0.326 3.857 4.170 0.023 0.000 0.239 88 I C 2.462 178.498 176.117 -0.134 0.000 1.066 88 I CA 1.434 62.573 61.300 -0.268 0.000 1.324 88 I CB -0.393 37.316 38.000 -0.485 0.000 1.037 88 I HN 0.166 nan 8.210 nan 0.000 0.401 89 R N 0.200 120.640 120.500 -0.101 0.000 2.174 89 R HA -0.271 4.083 4.340 0.023 0.000 0.253 89 R C 2.282 178.564 176.300 -0.030 0.000 1.165 89 R CA 1.776 57.848 56.100 -0.046 0.000 0.984 89 R CB -0.343 29.938 30.300 -0.032 0.000 0.873 89 R HN 0.529 nan 8.270 nan 0.000 0.456 90 Q N 0.218 119.996 119.800 -0.037 0.000 2.036 90 Q HA -0.056 4.298 4.340 0.023 0.000 0.195 90 Q C 0.277 176.267 176.000 -0.018 0.000 0.971 90 Q CA 0.246 56.035 55.803 -0.024 0.000 0.826 90 Q CB 0.065 28.789 28.738 -0.024 0.000 0.896 90 Q HN 0.121 nan 8.270 nan 0.000 0.449 91 D N 1.098 121.485 120.400 -0.022 0.000 2.819 91 D HA -0.152 4.502 4.640 0.023 0.000 0.236 91 D C 0.250 176.555 176.300 0.009 0.000 1.181 91 D CA 0.385 54.381 54.000 -0.006 0.000 0.855 91 D CB 0.586 41.381 40.800 -0.009 0.000 1.146 91 D HN 0.184 nan 8.370 nan 0.000 0.540 92 D N 2.571 122.978 120.400 0.011 0.000 2.106 92 D HA -0.199 4.454 4.640 0.023 0.000 0.191 92 D C 1.418 177.740 176.300 0.037 0.000 0.997 92 D CA 2.308 56.318 54.000 0.017 0.000 0.834 92 D CB 0.247 41.053 40.800 0.010 0.000 0.956 92 D HN 0.468 nan 8.370 nan 0.000 0.448 93 T N -0.778 113.803 114.554 0.044 0.000 2.622 93 T HA -0.161 4.203 4.350 0.023 0.000 0.266 93 T C 2.155 176.908 174.700 0.088 0.000 1.047 93 T CA 1.830 63.968 62.100 0.063 0.000 1.159 93 T CB -0.612 68.293 68.868 0.061 0.000 0.863 93 T HN 0.104 nan 8.240 nan 0.000 0.422 94 S N 1.335 117.094 115.700 0.098 0.000 2.387 94 S HA -0.142 4.342 4.470 0.023 0.000 0.230 94 S C 2.330 177.009 174.600 0.131 0.000 1.035 94 S CA 1.309 59.598 58.200 0.148 0.000 1.014 94 S CB -0.568 62.711 63.200 0.132 0.000 0.836 94 S HN 0.493 nan 8.310 nan 0.000 0.466 95 S N 0.819 116.570 115.700 0.086 0.000 2.402 95 S HA -0.033 4.451 4.470 0.023 0.000 0.229 95 S C 2.004 176.678 174.600 0.123 0.000 1.021 95 S CA 1.251 59.501 58.200 0.084 0.000 0.974 95 S CB -0.297 62.928 63.200 0.041 0.000 0.800 95 S HN 0.467 nan 8.310 nan 0.000 0.484 96 S N 1.160 116.928 115.700 0.114 0.000 2.362 96 S HA 0.158 4.642 4.470 0.023 0.000 0.221 96 S C 1.731 176.441 174.600 0.183 0.000 1.032 96 S CA 1.010 59.297 58.200 0.145 0.000 0.973 96 S CB -0.353 62.906 63.200 0.099 0.000 0.849 96 S HN 0.518 nan 8.310 nan 0.000 0.465 97 I N 2.324 122.980 120.570 0.143 0.000 2.208 97 I HA -0.230 3.954 4.170 0.023 0.000 0.245 97 I C 2.413 178.606 176.117 0.126 0.000 1.097 97 I CA 0.893 62.269 61.300 0.127 0.000 1.363 97 I CB -0.478 37.584 38.000 0.102 0.000 1.051 97 I HN 0.249 nan 8.210 nan 0.000 0.413 98 N N 0.835 119.625 118.700 0.150 0.000 2.094 98 N HA -0.246 4.507 4.740 0.023 0.000 0.191 98 N C 1.808 177.414 175.510 0.159 0.000 1.023 98 N CA 1.621 54.761 53.050 0.149 0.000 0.857 98 N CB -0.327 38.262 38.487 0.169 0.000 1.013 98 N HN 0.305 nan 8.380 nan 0.000 0.426 99 F N 1.552 121.545 119.950 0.071 0.000 2.084 99 F HA -0.047 4.494 4.527 0.023 0.000 0.296 99 F C 2.233 178.083 175.800 0.084 0.000 1.111 99 F CA 0.983 59.028 58.000 0.075 0.000 1.224 99 F CB -0.700 38.319 39.000 0.033 0.000 0.991 99 F HN -0.050 nan 8.300 nan 0.000 0.471 100 L N 0.354 121.508 121.223 -0.115 0.000 2.021 100 L HA -0.337 4.017 4.340 0.023 0.000 0.215 100 L C 2.643 179.417 176.870 -0.159 0.000 1.074 100 L CA 2.334 57.059 54.840 -0.192 0.000 0.760 100 L CB -1.614 40.468 42.059 0.039 0.000 0.889 100 L HN 0.415 nan 8.230 nan 0.000 0.433 101 T N -2.562 111.956 114.554 -0.060 0.000 2.918 101 T HA -0.247 4.117 4.350 0.023 0.000 0.271 101 T C 1.772 176.449 174.700 -0.039 0.000 1.104 101 T CA 1.133 63.212 62.100 -0.034 0.000 1.114 101 T CB -0.468 68.388 68.868 -0.020 0.000 0.855 101 T HN 0.332 nan 8.240 nan 0.000 0.518 102 R N 0.322 120.774 120.500 -0.080 0.000 2.339 102 R HA 0.227 4.580 4.340 0.023 0.000 0.199 102 R C 0.020 176.386 176.300 0.110 0.000 1.018 102 R CA -0.044 56.051 56.100 -0.007 0.000 1.036 102 R CB -0.020 30.286 30.300 0.010 0.000 0.899 102 R HN 0.323 nan 8.270 nan 0.000 0.473 103 V N 0.750 120.719 119.914 0.091 0.000 2.465 103 V HA 0.062 4.195 4.120 0.023 0.000 0.279 103 V C 0.334 176.498 176.094 0.117 0.000 1.045 103 V CA -0.412 61.989 62.300 0.169 0.000 0.938 103 V CB 1.708 33.551 31.823 0.035 0.000 0.986 103 V HN 0.045 nan 8.190 nan 0.000 0.467 104 S N 3.646 119.470 115.700 0.206 0.000 2.465 104 S HA 0.475 4.958 4.470 0.023 0.000 0.280 104 S C 1.061 175.733 174.600 0.121 0.000 1.232 104 S CA 0.731 59.077 58.200 0.245 0.000 1.066 104 S CB -0.103 63.373 63.200 0.459 0.000 0.929 104 S HN 1.472 nan 8.310 nan 0.000 0.494 105 G N 4.287 112.969 108.800 -0.197 0.000 2.255 105 G HA2 -0.151 3.823 3.960 0.023 0.000 0.196 105 G HA3 -0.151 3.823 3.960 0.023 0.000 0.196 105 G C -0.011 174.754 174.900 -0.225 0.000 0.998 105 G CA -0.254 44.466 45.100 -0.633 0.000 0.656 105 G HN 0.673 nan 8.290 nan 0.000 0.490 106 I N 2.285 122.809 120.570 -0.078 0.000 2.359 106 I HA 0.578 4.762 4.170 0.023 0.000 0.284 106 I C 1.021 177.129 176.117 -0.014 0.000 1.018 106 I CA -0.321 60.984 61.300 0.008 0.000 1.173 106 I CB 1.330 39.375 38.000 0.075 0.000 1.326 106 I HN 0.167 nan 8.210 nan 0.000 0.462 107 G N 6.064 114.845 108.800 -0.031 0.000 2.642 107 G HA2 0.449 4.423 3.960 0.023 0.000 0.291 107 G HA3 0.449 4.423 3.960 0.023 0.000 0.291 107 G C -2.186 172.691 174.900 -0.038 0.000 1.345 107 G CA -1.157 43.916 45.100 -0.046 0.000 1.043 107 G HN 0.277 nan 8.290 nan 0.000 0.528 108 P HA -0.214 nan 4.420 nan 0.000 0.208 108 P C 2.329 179.600 177.300 -0.049 0.000 1.180 108 P CA 2.461 65.529 63.100 -0.054 0.000 0.935 108 P CB -0.054 31.598 31.700 -0.080 0.000 0.785 109 S N -1.086 114.575 115.700 -0.065 0.000 2.380 109 S HA -0.327 4.157 4.470 0.023 0.000 0.229 109 S C 1.973 176.504 174.600 -0.116 0.000 1.050 109 S CA 2.286 60.438 58.200 -0.080 0.000 1.100 109 S CB -1.341 61.810 63.200 -0.081 0.000 0.984 109 S HN 0.133 nan 8.310 nan 0.000 0.434 110 A N 1.554 124.299 122.820 -0.125 0.000 1.865 110 A HA 0.127 4.461 4.320 0.023 0.000 0.217 110 A C 2.567 180.046 177.584 -0.175 0.000 1.191 110 A CA 2.308 54.205 52.037 -0.234 0.000 0.623 110 A CB -1.613 17.319 19.000 -0.114 0.000 0.826 110 A HN 0.934 nan 8.150 nan 0.000 0.444 111 A N -0.308 122.542 122.820 0.051 0.000 1.908 111 A HA -0.226 4.108 4.320 0.023 0.000 0.218 111 A C 2.269 179.913 177.584 0.099 0.000 1.181 111 A CA 2.013 54.157 52.037 0.178 0.000 0.627 111 A CB -0.559 18.510 19.000 0.114 0.000 0.818 111 A HN 0.598 nan 8.150 nan 0.000 0.445 112 R N -0.117 120.391 120.500 0.013 0.000 2.096 112 R HA -0.178 4.176 4.340 0.023 0.000 0.235 112 R C 2.213 178.498 176.300 -0.025 0.000 1.127 112 R CA 1.959 58.061 56.100 0.004 0.000 0.968 112 R CB -0.255 30.034 30.300 -0.019 0.000 0.861 112 R HN 0.583 nan 8.270 nan 0.000 0.440 113 K N -0.284 120.044 120.400 -0.120 0.000 1.984 113 K HA -0.148 4.185 4.320 0.023 0.000 0.209 113 K C 1.827 178.362 176.600 -0.108 0.000 1.046 113 K CA 1.766 57.946 56.287 -0.178 0.000 0.934 113 K CB -0.257 32.039 32.500 -0.339 0.000 0.717 113 K HN 0.031 nan 8.250 nan 0.000 0.438 114 F N 1.317 121.265 119.950 -0.002 0.000 2.043 114 F HA -0.292 4.249 4.527 0.023 0.000 0.297 114 F C 2.403 178.207 175.800 0.007 0.000 1.118 114 F CA 1.359 59.359 58.000 0.001 0.000 1.202 114 F CB -1.209 37.792 39.000 0.000 0.000 0.965 114 F HN -0.132 nan 8.300 nan 0.000 0.482 115 V N 0.307 120.352 119.914 0.219 0.000 2.282 115 V HA -0.334 3.800 4.120 0.023 0.000 0.249 115 V C 1.969 178.113 176.094 0.084 0.000 1.057 115 V CA 2.281 64.659 62.300 0.129 0.000 1.032 115 V CB -0.704 31.183 31.823 0.107 0.000 0.645 115 V HN 0.306 nan 8.190 nan 0.000 0.447 116 D N -0.101 120.336 120.400 0.061 0.000 2.309 116 D HA -0.123 4.530 4.640 0.023 0.000 0.212 116 D C 1.611 177.934 176.300 0.038 0.000 0.968 116 D CA 0.964 54.985 54.000 0.035 0.000 0.882 116 D CB -0.116 40.691 40.800 0.011 0.000 0.918 116 D HN 0.646 nan 8.370 nan 0.000 0.503 117 E N -0.780 119.457 120.200 0.061 0.000 2.569 117 E HA 0.331 4.695 4.350 0.023 0.000 0.205 117 E C 1.087 177.728 176.600 0.068 0.000 1.006 117 E CA 0.014 56.450 56.400 0.061 0.000 0.985 117 E CB 0.853 30.597 29.700 0.073 0.000 1.060 117 E HN 0.146 nan 8.360 nan 0.000 0.460 118 G N 1.787 110.625 108.800 0.063 0.000 2.205 118 G HA2 -0.314 3.660 3.960 0.023 0.000 0.261 118 G HA3 -0.314 3.660 3.960 0.023 0.000 0.261 118 G C 0.365 175.293 174.900 0.048 0.000 0.980 118 G CA -0.051 45.077 45.100 0.047 0.000 0.632 118 G HN 0.332 nan 8.290 nan 0.000 0.533 119 I N 1.299 121.917 120.570 0.080 0.000 2.363 119 I HA 0.316 4.500 4.170 0.023 0.000 0.292 119 I C 1.141 177.290 176.117 0.053 0.000 1.075 119 I CA 0.626 61.951 61.300 0.041 0.000 1.333 119 I CB 0.854 38.873 38.000 0.032 0.000 1.415 119 I HN 0.382 nan 8.210 nan 0.000 0.502 120 K N 3.395 123.807 120.400 0.021 0.000 2.609 120 K HA 0.277 4.610 4.320 0.023 0.000 0.195 120 K C -0.429 176.200 176.600 0.050 0.000 1.144 120 K CA -0.376 55.945 56.287 0.055 0.000 1.084 120 K CB 0.621 33.150 32.500 0.049 0.000 0.877 120 K HN 0.564 nan 8.250 nan 0.000 0.540 121 T N -2.614 111.942 114.554 0.003 0.000 2.821 121 T HA 0.274 4.638 4.350 0.023 0.000 0.306 121 T C 0.456 175.143 174.700 -0.023 0.000 1.313 121 T CA -0.937 61.141 62.100 -0.037 0.000 1.012 121 T CB 1.238 70.010 68.868 -0.161 0.000 1.298 121 T HN -0.072 nan 8.240 nan 0.000 0.502 122 L N 0.890 122.109 121.223 -0.006 0.000 2.051 122 L HA -0.113 4.241 4.340 0.023 0.000 0.214 122 L C 2.499 179.294 176.870 -0.125 0.000 1.076 122 L CA 2.030 56.812 54.840 -0.097 0.000 0.758 122 L CB -0.992 40.972 42.059 -0.158 0.000 0.890 122 L HN 0.815 nan 8.230 nan 0.000 0.433 123 E N -0.713 119.418 120.200 -0.114 0.000 2.110 123 E HA -0.186 4.178 4.350 0.023 0.000 0.193 123 E C 1.873 178.414 176.600 -0.098 0.000 0.988 123 E CA 1.286 57.626 56.400 -0.100 0.000 0.804 123 E CB -0.282 29.364 29.700 -0.090 0.000 0.745 123 E HN 0.500 nan 8.360 nan 0.000 0.458 124 D N 0.015 120.356 120.400 -0.099 0.000 2.097 124 D HA -0.117 4.536 4.640 0.023 0.000 0.195 124 D C 1.813 178.027 176.300 -0.143 0.000 0.989 124 D CA 0.787 54.727 54.000 -0.100 0.000 0.827 124 D CB -0.189 40.560 40.800 -0.086 0.000 0.966 124 D HN 0.125 nan 8.370 nan 0.000 0.456 125 L N 0.277 121.386 121.223 -0.191 0.000 2.131 125 L HA -0.113 4.240 4.340 0.023 0.000 0.210 125 L C 2.459 179.225 176.870 -0.173 0.000 1.092 125 L CA 0.804 55.492 54.840 -0.253 0.000 0.759 125 L CB -0.282 41.607 42.059 -0.282 0.000 0.903 125 L HN -0.001 nan 8.230 nan 0.000 0.435 126 R N 0.411 120.828 120.500 -0.138 0.000 2.092 126 R HA -0.153 4.200 4.340 0.023 0.000 0.231 126 R C 2.214 178.462 176.300 -0.087 0.000 1.119 126 R CA 1.233 57.268 56.100 -0.109 0.000 0.970 126 R CB -0.286 29.955 30.300 -0.099 0.000 0.864 126 R HN 0.383 nan 8.270 nan 0.000 0.440 127 K N 0.662 121.014 120.400 -0.081 0.000 2.044 127 K HA -0.024 4.310 4.320 0.023 0.000 0.204 127 K C 0.902 177.471 176.600 -0.052 0.000 1.049 127 K CA 1.178 57.430 56.287 -0.059 0.000 0.945 127 K CB 0.051 32.520 32.500 -0.050 0.000 0.724 127 K HN 0.154 nan 8.250 nan 0.000 0.440 128 N N 1.441 120.101 118.700 -0.067 0.000 2.346 128 N HA -0.037 4.716 4.740 0.023 0.000 0.225 128 N C 0.531 176.009 175.510 -0.053 0.000 1.144 128 N CA -0.213 52.809 53.050 -0.046 0.000 0.837 128 N CB 0.461 38.928 38.487 -0.033 0.000 1.069 128 N HN 0.316 nan 8.380 nan 0.000 0.487 129 E N 2.048 122.210 120.200 -0.064 0.000 2.114 129 E HA -0.249 4.115 4.350 0.023 0.000 0.199 129 E C 0.981 177.569 176.600 -0.021 0.000 1.008 129 E CA 1.320 57.684 56.400 -0.061 0.000 0.810 129 E CB 0.071 29.733 29.700 -0.062 0.000 0.739 129 E HN 0.446 nan 8.360 nan 0.000 0.456 130 D N 0.176 120.573 120.400 -0.005 0.000 2.358 130 D HA -0.145 4.508 4.640 0.023 0.000 0.241 130 D C 1.001 177.324 176.300 0.038 0.000 1.094 130 D CA 0.542 54.552 54.000 0.016 0.000 0.907 130 D CB -0.077 40.731 40.800 0.013 0.000 0.893 130 D HN 0.127 nan 8.370 nan 0.000 0.528 131 K N 0.247 120.679 120.400 0.053 0.000 2.564 131 K HA 0.234 4.568 4.320 0.023 0.000 0.205 131 K C -0.445 176.255 176.600 0.166 0.000 1.053 131 K CA -0.308 56.045 56.287 0.110 0.000 1.072 131 K CB 0.366 32.953 32.500 0.145 0.000 0.822 131 K HN 0.090 nan 8.250 nan 0.000 0.497 132 L N 2.079 123.365 121.223 0.106 0.000 2.354 132 L HA 0.407 4.760 4.340 0.023 0.000 0.269 132 L C -0.382 176.547 176.870 0.098 0.000 1.005 132 L CA -1.413 53.498 54.840 0.118 0.000 0.819 132 L CB 1.674 43.755 42.059 0.038 0.000 1.311 132 L HN 0.185 nan 8.230 nan 0.000 0.423 133 N N -1.061 117.705 118.700 0.110 0.000 2.381 133 N HA -0.008 4.746 4.740 0.023 0.000 0.254 133 N C 0.768 176.370 175.510 0.154 0.000 1.264 133 N CA -0.277 52.848 53.050 0.126 0.000 0.942 133 N CB 0.286 38.846 38.487 0.122 0.000 1.190 133 N HN 0.618 nan 8.380 nan 0.000 0.495 134 H N -0.959 118.167 119.070 0.092 0.000 2.357 134 H HA -0.268 4.302 4.556 0.023 0.000 0.296 134 H C 1.818 177.235 175.328 0.149 0.000 1.108 134 H CA 2.528 58.634 56.048 0.097 0.000 1.273 134 H CB -0.341 29.473 29.762 0.088 0.000 1.367 134 H HN 0.836 nan 8.280 nan 0.000 0.498 135 H N -0.651 118.457 119.070 0.065 0.000 2.353 135 H HA -0.109 4.460 4.556 0.023 0.000 0.300 135 H C 2.212 177.539 175.328 -0.002 0.000 1.090 135 H CA 1.311 57.371 56.048 0.020 0.000 1.327 135 H CB 0.217 30.028 29.762 0.081 0.000 1.383 135 H HN 0.526 nan 8.280 nan 0.000 0.508 136 Q N -0.105 119.786 119.800 0.152 0.000 2.167 136 Q HA -0.130 4.224 4.340 0.023 0.000 0.202 136 Q C 2.436 178.445 176.000 0.015 0.000 0.970 136 Q CA 1.064 56.907 55.803 0.067 0.000 0.855 136 Q CB 0.124 28.891 28.738 0.048 0.000 0.911 136 Q HN 0.312 nan 8.270 nan 0.000 0.438 137 R N 0.510 120.994 120.500 -0.027 0.000 2.070 137 R HA -0.114 4.239 4.340 0.023 0.000 0.232 137 R C 2.177 178.385 176.300 -0.153 0.000 1.138 137 R CA 1.318 57.358 56.100 -0.099 0.000 0.936 137 R CB -0.492 29.741 30.300 -0.112 0.000 0.839 137 R HN 0.191 nan 8.270 nan 0.000 0.429 138 I N 0.149 120.619 120.570 -0.167 0.000 2.194 138 I HA -0.225 3.959 4.170 0.023 0.000 0.246 138 I C 2.271 178.336 176.117 -0.085 0.000 1.093 138 I CA 2.012 63.223 61.300 -0.147 0.000 1.355 138 I CB -1.742 36.236 38.000 -0.037 0.000 1.046 138 I HN 0.369 nan 8.210 nan 0.000 0.413 139 G N 1.167 110.010 108.800 0.071 0.000 2.491 139 G HA2 -0.285 3.689 3.960 0.023 0.000 0.218 139 G HA3 -0.285 3.689 3.960 0.023 0.000 0.218 139 G C 1.745 176.636 174.900 -0.015 0.000 1.180 139 G CA 0.977 46.154 45.100 0.128 0.000 0.774 139 G HN 0.360 nan 8.290 nan 0.000 0.562 140 L N 0.971 122.158 121.223 -0.059 0.000 2.046 140 L HA 0.067 4.421 4.340 0.023 0.000 0.208 140 L C 2.659 179.422 176.870 -0.179 0.000 1.077 140 L CA 2.638 57.422 54.840 -0.093 0.000 0.747 140 L CB -0.646 41.328 42.059 -0.141 0.000 0.896 140 L HN 0.316 nan 8.230 nan 0.000 0.432 141 K N -1.390 118.803 120.400 -0.344 0.000 2.103 141 K HA -0.221 4.113 4.320 0.023 0.000 0.207 141 K C 0.441 176.595 176.600 -0.743 0.000 1.048 141 K CA 1.794 57.725 56.287 -0.593 0.000 0.930 141 K CB -0.195 31.780 32.500 -0.875 0.000 0.716 141 K HN 0.445 nan 8.250 nan 0.000 0.444 142 Y N -0.429 119.606 120.300 -0.442 0.000 2.734 142 Y HA 0.157 4.721 4.550 0.023 0.000 0.278 142 Y C 0.732 176.265 175.900 -0.612 0.000 1.108 142 Y CA -1.145 56.553 58.100 -0.669 0.000 1.211 142 Y CB -0.366 37.330 38.460 -1.274 0.000 1.182 142 Y HN 0.035 nan 8.280 nan 0.000 0.547 143 F N 0.955 120.725 119.950 -0.300 0.000 2.043 143 F HA -0.141 4.400 4.527 0.023 0.000 0.297 143 F C 2.229 178.001 175.800 -0.047 0.000 1.121 143 F CA 2.322 60.230 58.000 -0.153 0.000 1.199 143 F CB -0.508 38.435 39.000 -0.095 0.000 0.968 143 F HN 0.211 nan 8.300 nan 0.000 0.478 144 G N -0.441 108.408 108.800 0.082 0.000 2.421 144 G HA2 -0.276 3.698 3.960 0.023 0.000 0.216 144 G HA3 -0.276 3.698 3.960 0.023 0.000 0.216 144 G C 1.399 176.291 174.900 -0.012 0.000 1.171 144 G CA 1.019 46.132 45.100 0.022 0.000 0.775 144 G HN 0.339 nan 8.290 nan 0.000 0.543 145 D N 0.463 120.881 120.400 0.030 0.000 2.106 145 D HA -0.116 4.538 4.640 0.023 0.000 0.191 145 D C 2.190 178.616 176.300 0.210 0.000 0.997 145 D CA 0.718 54.785 54.000 0.112 0.000 0.834 145 D CB -0.392 40.496 40.800 0.146 0.000 0.956 145 D HN 0.222 nan 8.370 nan 0.000 0.448 146 F N 1.217 121.149 119.950 -0.029 0.000 2.333 146 F HA -0.044 4.497 4.527 0.023 0.000 0.300 146 F C 2.138 177.859 175.800 -0.131 0.000 1.083 146 F CA 0.597 58.551 58.000 -0.077 0.000 1.395 146 F CB -0.621 38.335 39.000 -0.073 0.000 1.056 146 F HN 0.103 nan 8.300 nan 0.000 0.529 147 E N -0.101 120.092 120.200 -0.012 0.000 2.479 147 E HA -0.014 4.349 4.350 0.023 0.000 0.193 147 E C 0.410 177.001 176.600 -0.016 0.000 1.049 147 E CA 0.056 56.408 56.400 -0.079 0.000 0.870 147 E CB 0.192 29.767 29.700 -0.209 0.000 0.944 147 E HN 0.294 nan 8.360 nan 0.000 0.492 148 K N 1.805 122.221 120.400 0.026 0.000 2.249 148 K HA 0.217 4.551 4.320 0.023 0.000 0.280 148 K C 0.328 176.950 176.600 0.036 0.000 1.033 148 K CA -0.527 55.783 56.287 0.037 0.000 0.946 148 K CB 1.094 33.630 32.500 0.060 0.000 1.005 148 K HN -0.164 nan 8.250 nan 0.000 0.469 149 R N 1.821 122.339 120.500 0.030 0.000 2.707 149 R HA 0.288 4.642 4.340 0.023 0.000 0.270 149 R C 0.391 176.715 176.300 0.041 0.000 1.083 149 R CA -0.167 55.949 56.100 0.027 0.000 1.182 149 R CB 0.228 30.543 30.300 0.025 0.000 1.084 149 R HN 0.560 nan 8.270 nan 0.000 0.528 150 I N 2.909 123.503 120.570 0.041 0.000 2.362 150 I HA 0.242 4.426 4.170 0.023 0.000 0.289 150 I C -2.092 174.064 176.117 0.066 0.000 0.994 150 I CA -2.487 58.846 61.300 0.056 0.000 1.158 150 I CB 1.836 39.861 38.000 0.043 0.000 1.315 150 I HN 0.120 nan 8.210 nan 0.000 0.451 151 P HA 0.046 nan 4.420 nan 0.000 0.264 151 P C 0.572 177.924 177.300 0.087 0.000 1.193 151 P CA -0.174 62.970 63.100 0.074 0.000 0.763 151 P CB 0.560 32.309 31.700 0.082 0.000 0.810 152 R N 3.274 123.825 120.500 0.086 0.000 2.211 152 R HA -0.240 4.113 4.340 0.023 0.000 0.240 152 R C 1.767 178.150 176.300 0.138 0.000 1.144 152 R CA 1.767 57.943 56.100 0.126 0.000 0.992 152 R CB -0.043 30.298 30.300 0.067 0.000 0.869 152 R HN 0.574 nan 8.270 nan 0.000 0.462 153 E N 0.498 120.753 120.200 0.092 0.000 2.046 153 E HA -0.192 4.172 4.350 0.023 0.000 0.190 153 E C 1.484 178.123 176.600 0.064 0.000 0.982 153 E CA 1.254 57.701 56.400 0.079 0.000 0.800 153 E CB 0.031 29.771 29.700 0.066 0.000 0.756 153 E HN 0.411 nan 8.360 nan 0.000 0.449 154 E N -0.170 120.066 120.200 0.060 0.000 2.153 154 E HA -0.197 4.167 4.350 0.023 0.000 0.194 154 E C 2.125 178.716 176.600 -0.016 0.000 0.988 154 E CA 1.014 57.419 56.400 0.008 0.000 0.811 154 E CB -0.018 29.703 29.700 0.036 0.000 0.746 154 E HN 0.365 nan 8.360 nan 0.000 0.466 155 M N 0.320 119.938 119.600 0.030 0.000 2.065 155 M HA -0.196 4.298 4.480 0.023 0.000 0.259 155 M C 2.437 178.688 176.300 -0.082 0.000 1.071 155 M CA 1.483 56.766 55.300 -0.028 0.000 1.109 155 M CB -1.055 31.608 32.600 0.104 0.000 1.313 155 M HN 0.187 nan 8.290 nan 0.000 0.408 156 L N 0.029 121.281 121.223 0.048 0.000 2.021 156 L HA -0.307 4.047 4.340 0.023 0.000 0.215 156 L C 2.599 179.439 176.870 -0.050 0.000 1.074 156 L CA 1.591 56.455 54.840 0.039 0.000 0.760 156 L CB -0.931 41.184 42.059 0.092 0.000 0.889 156 L HN 0.456 nan 8.230 nan 0.000 0.433 157 Q N -0.789 118.973 119.800 -0.063 0.000 2.224 157 Q HA -0.174 4.180 4.340 0.023 0.000 0.203 157 Q C 2.162 178.055 176.000 -0.178 0.000 0.970 157 Q CA 1.317 57.053 55.803 -0.111 0.000 0.865 157 Q CB -0.180 28.483 28.738 -0.125 0.000 0.922 157 Q HN 0.608 nan 8.270 nan 0.000 0.445 158 M N 0.356 119.855 119.600 -0.169 0.000 2.248 158 M HA -0.121 4.372 4.480 0.023 0.000 0.265 158 M C 2.233 178.369 176.300 -0.273 0.000 1.079 158 M CA 1.103 56.272 55.300 -0.218 0.000 1.150 158 M CB -0.091 32.493 32.600 -0.026 0.000 1.366 158 M HN 0.119 nan 8.290 nan 0.000 0.433 159 Q N 0.429 120.087 119.800 -0.236 0.000 2.439 159 Q HA -0.208 4.146 4.340 0.023 0.000 0.211 159 Q C 1.261 177.161 176.000 -0.167 0.000 0.978 159 Q CA 1.084 56.748 55.803 -0.231 0.000 0.897 159 Q CB 0.062 28.642 28.738 -0.263 0.000 0.956 159 Q HN 0.459 nan 8.270 nan 0.000 0.483 160 D N -0.112 120.182 120.400 -0.176 0.000 2.269 160 D HA -0.011 4.643 4.640 0.023 0.000 0.220 160 D C 1.832 178.012 176.300 -0.200 0.000 0.962 160 D CA 0.503 54.416 54.000 -0.146 0.000 0.884 160 D CB 0.164 40.894 40.800 -0.117 0.000 1.023 160 D HN 0.317 nan 8.370 nan 0.000 0.484 161 I N 0.796 121.179 120.570 -0.312 0.000 2.394 161 I HA -0.187 3.996 4.170 0.023 0.000 0.251 161 I C 2.372 178.243 176.117 -0.409 0.000 1.136 161 I CA 0.387 61.440 61.300 -0.411 0.000 1.425 161 I CB -0.001 37.589 38.000 -0.684 0.000 1.079 161 I HN -0.082 nan 8.210 nan 0.000 0.425 162 V N 0.622 120.299 119.914 -0.395 0.000 2.231 162 V HA -0.250 3.884 4.120 0.023 0.000 0.240 162 V C 2.376 178.375 176.094 -0.159 0.000 1.039 162 V CA 1.355 63.504 62.300 -0.252 0.000 0.998 162 V CB -0.632 31.094 31.823 -0.161 0.000 0.639 162 V HN 0.213 nan 8.190 nan 0.000 0.451 163 L N 0.950 122.099 121.223 -0.125 0.000 2.064 163 L HA -0.251 4.103 4.340 0.023 0.000 0.216 163 L C 2.351 179.178 176.870 -0.071 0.000 1.077 163 L CA 2.121 56.917 54.840 -0.073 0.000 0.766 163 L CB -1.149 40.879 42.059 -0.052 0.000 0.890 163 L HN 0.448 nan 8.230 nan 0.000 0.435 164 N N -0.451 118.190 118.700 -0.098 0.000 2.047 164 N HA -0.185 4.569 4.740 0.023 0.000 0.193 164 N C 1.711 177.174 175.510 -0.079 0.000 1.055 164 N CA 1.369 54.370 53.050 -0.082 0.000 0.847 164 N CB -0.022 38.406 38.487 -0.098 0.000 1.038 164 N HN 0.272 nan 8.380 nan 0.000 0.427 165 E N 0.706 120.839 120.200 -0.112 0.000 2.187 165 E HA -0.131 4.233 4.350 0.023 0.000 0.199 165 E C 2.105 178.653 176.600 -0.087 0.000 1.004 165 E CA 0.572 56.912 56.400 -0.101 0.000 0.813 165 E CB -0.345 29.279 29.700 -0.128 0.000 0.736 165 E HN 0.270 nan 8.360 nan 0.000 0.468 166 V N 1.446 121.301 119.914 -0.099 0.000 2.295 166 V HA -0.267 3.866 4.120 0.023 0.000 0.246 166 V C 2.560 178.663 176.094 0.015 0.000 1.049 166 V CA 2.046 64.277 62.300 -0.115 0.000 1.024 166 V CB -0.558 31.192 31.823 -0.122 0.000 0.648 166 V HN 0.240 nan 8.190 nan 0.000 0.447 167 K N 0.669 121.084 120.400 0.025 0.000 2.044 167 K HA -0.270 4.064 4.320 0.023 0.000 0.210 167 K C 2.121 178.755 176.600 0.057 0.000 1.049 167 K CA 1.944 58.264 56.287 0.054 0.000 0.927 167 K CB -0.224 32.285 32.500 0.016 0.000 0.713 167 K HN 0.426 nan 8.250 nan 0.000 0.443 168 K N 0.144 120.556 120.400 0.021 0.000 2.442 168 K HA -0.101 4.233 4.320 0.023 0.000 0.199 168 K C 1.746 178.370 176.600 0.040 0.000 1.044 168 K CA 1.094 57.390 56.287 0.015 0.000 0.941 168 K CB 0.146 32.638 32.500 -0.014 0.000 0.759 168 K HN 0.085 nan 8.250 nan 0.000 0.472 169 V N -0.008 119.957 119.914 0.086 0.000 2.575 169 V HA -0.005 4.129 4.120 0.023 0.000 0.242 169 V C 0.097 176.305 176.094 0.190 0.000 1.045 169 V CA 0.516 62.898 62.300 0.137 0.000 1.065 169 V CB -0.038 31.891 31.823 0.176 0.000 0.717 169 V HN 0.276 nan 8.190 nan 0.000 0.467 170 D N -1.543 119.004 120.400 0.246 0.000 2.711 170 D HA 0.132 4.785 4.640 0.023 0.000 0.204 170 D C 0.648 177.013 176.300 0.109 0.000 1.257 170 D CA 0.477 54.555 54.000 0.130 0.000 0.808 170 D CB 1.447 42.260 40.800 0.021 0.000 1.780 170 D HN 0.033 nan 8.370 nan 0.000 0.537 171 S N 2.570 118.284 115.700 0.024 0.000 2.595 171 S HA -0.064 4.420 4.470 0.023 0.000 0.235 171 S C 0.947 175.515 174.600 -0.053 0.000 0.974 171 S CA 0.503 58.705 58.200 0.004 0.000 0.942 171 S CB 0.035 63.227 63.200 -0.012 0.000 0.766 171 S HN 0.442 nan 8.310 nan 0.000 0.536 172 E N 0.167 120.274 120.200 -0.155 0.000 2.452 172 E HA 0.198 4.562 4.350 0.023 0.000 0.197 172 E C -0.584 175.850 176.600 -0.275 0.000 1.022 172 E CA -0.072 56.151 56.400 -0.296 0.000 0.890 172 E CB -0.156 29.221 29.700 -0.538 0.000 0.918 172 E HN 0.629 nan 8.360 nan 0.000 0.496 173 Y N 0.629 120.853 120.300 -0.125 0.000 2.610 173 Y HA 0.035 4.599 4.550 0.022 0.000 0.332 173 Y C 1.049 176.919 175.900 -0.049 0.000 1.201 173 Y CA 0.406 58.484 58.100 -0.036 0.000 1.465 173 Y CB 0.376 38.856 38.460 0.034 0.000 1.283 173 Y HN -0.122 nan 8.280 nan 0.000 0.563 174 I N 4.019 124.673 120.570 0.141 0.000 2.557 174 I HA 0.300 4.483 4.170 0.023 0.000 0.277 174 I C -0.240 175.929 176.117 0.087 0.000 1.106 174 I CA -0.566 60.754 61.300 0.034 0.000 1.180 174 I CB 0.230 38.151 38.000 -0.132 0.000 1.392 174 I HN 0.632 nan 8.210 nan 0.000 0.506 175 A N 3.924 126.798 122.820 0.091 0.000 2.350 175 A HA 0.516 4.850 4.320 0.023 0.000 0.293 175 A C 0.212 177.863 177.584 0.112 0.000 1.231 175 A CA 0.101 52.193 52.037 0.092 0.000 0.883 175 A CB -0.088 18.926 19.000 0.024 0.000 1.133 175 A HN 0.508 nan 8.150 nan 0.000 0.533 176 T N 3.243 117.906 114.554 0.182 0.000 2.788 176 T HA 0.367 4.731 4.350 0.023 0.000 0.296 176 T C 0.097 174.903 174.700 0.177 0.000 1.009 176 T CA -0.316 61.906 62.100 0.204 0.000 0.949 176 T CB 0.861 69.922 68.868 0.322 0.000 0.946 176 T HN 0.393 nan 8.240 nan 0.000 0.453 177 V N 3.762 123.742 119.914 0.110 0.000 2.585 177 V HA 0.150 4.284 4.120 0.023 0.000 0.296 177 V C 0.643 176.836 176.094 0.165 0.000 1.035 177 V CA -0.021 62.307 62.300 0.045 0.000 1.084 177 V CB -0.189 31.508 31.823 -0.211 0.000 0.953 177 V HN 1.070 nan 8.190 nan 0.000 0.483 178 C N 2.706 122.084 119.300 0.130 0.000 3.959 178 C HA 0.997 5.470 4.460 0.023 0.000 0.311 178 C C 0.988 176.009 174.990 0.052 0.000 3.901 178 C CA 0.066 59.166 59.018 0.137 0.000 1.701 178 C CB 0.552 28.374 27.740 0.137 0.000 4.451 178 C HN 1.365 nan 8.230 nan 0.000 0.532 179 G N 0.884 109.649 108.800 -0.060 0.000 2.693 179 G HA2 -0.177 3.797 3.960 0.023 0.000 0.226 179 G HA3 -0.177 3.797 3.960 0.023 0.000 0.226 179 G C 0.727 175.622 174.900 -0.009 0.000 1.354 179 G CA 0.677 45.710 45.100 -0.112 0.000 0.873 179 G HN 1.782 nan 8.290 nan 0.000 0.562 180 S N -0.950 114.737 115.700 -0.022 0.000 2.493 180 S HA -0.081 4.403 4.470 0.023 0.000 0.243 180 S C 1.990 176.594 174.600 0.007 0.000 0.991 180 S CA 2.111 60.301 58.200 -0.017 0.000 0.957 180 S CB -0.273 62.914 63.200 -0.023 0.000 0.756 180 S HN 1.482 nan 8.310 nan 0.000 0.521 181 F N 2.733 122.649 119.950 -0.058 0.000 2.128 181 F HA 0.127 4.668 4.527 0.022 0.000 0.295 181 F C 2.562 178.347 175.800 -0.024 0.000 1.100 181 F CA 1.262 59.240 58.000 -0.038 0.000 1.260 181 F CB -0.311 38.669 39.000 -0.033 0.000 1.009 181 F HN 0.135 nan 8.300 nan 0.000 0.476 182 R N 0.675 121.241 120.500 0.110 0.000 2.152 182 R HA -0.055 4.299 4.340 0.023 0.000 0.232 182 R C 1.931 178.166 176.300 -0.109 0.000 1.117 182 R CA 1.149 57.264 56.100 0.025 0.000 0.981 182 R CB -0.243 30.145 30.300 0.145 0.000 0.870 182 R HN 0.234 nan 8.270 nan 0.000 0.451 183 R N 0.161 120.599 120.500 -0.103 0.000 2.346 183 R HA 0.076 4.430 4.340 0.023 0.000 0.199 183 R C 0.169 176.364 176.300 -0.175 0.000 1.015 183 R CA 0.608 56.635 56.100 -0.122 0.000 1.058 183 R CB -0.007 30.232 30.300 -0.101 0.000 0.921 183 R HN 0.391 nan 8.270 nan 0.000 0.475 184 G N 1.377 110.012 108.800 -0.275 0.000 2.460 184 G HA2 -0.172 3.802 3.960 0.023 0.000 0.259 184 G HA3 -0.172 3.802 3.960 0.023 0.000 0.259 184 G C -0.386 174.384 174.900 -0.216 0.000 0.959 184 G CA 0.163 45.081 45.100 -0.302 0.000 1.330 184 G HN 0.477 nan 8.290 nan 0.000 0.451 185 A N 1.788 124.475 122.820 -0.220 0.000 2.401 185 A HA 0.858 5.192 4.320 0.023 0.000 0.310 185 A C 0.996 178.533 177.584 -0.078 0.000 1.075 185 A CA -0.222 51.747 52.037 -0.114 0.000 0.746 185 A CB 0.981 19.940 19.000 -0.068 0.000 1.277 185 A HN 0.335 nan 8.150 nan 0.000 0.425 186 E N 0.484 120.657 120.200 -0.045 0.000 2.265 186 E HA -0.042 4.322 4.350 0.023 0.000 0.196 186 E C 0.561 177.171 176.600 0.017 0.000 0.996 186 E CA 1.547 57.938 56.400 -0.016 0.000 0.832 186 E CB -0.099 29.593 29.700 -0.013 0.000 0.756 186 E HN 0.774 nan 8.360 nan 0.000 0.491 187 S N -1.790 113.923 115.700 0.022 0.000 2.588 187 S HA 0.641 5.124 4.470 0.023 0.000 0.269 187 S C -0.582 174.045 174.600 0.045 0.000 1.157 187 S CA -0.953 57.274 58.200 0.045 0.000 0.824 187 S CB 2.331 65.551 63.200 0.033 0.000 1.126 187 S HN -0.126 nan 8.310 nan 0.000 0.464 188 S N -0.124 115.608 115.700 0.054 0.000 2.549 188 S HA 0.675 5.159 4.470 0.023 0.000 0.280 188 S C 1.151 175.753 174.600 0.004 0.000 1.109 188 S CA -0.466 57.756 58.200 0.036 0.000 0.905 188 S CB 1.553 64.799 63.200 0.076 0.000 1.081 188 S HN 1.161 nan 8.310 nan 0.000 0.477 189 G N 1.249 110.038 108.800 -0.019 0.000 2.442 189 G HA2 0.013 3.987 3.960 0.023 0.000 0.219 189 G HA3 0.013 3.987 3.960 0.023 0.000 0.219 189 G C 0.195 175.051 174.900 -0.073 0.000 1.141 189 G CA 1.464 46.539 45.100 -0.042 0.000 0.763 189 G HN 0.809 nan 8.290 nan 0.000 0.554 190 D N -2.422 117.931 120.400 -0.079 0.000 2.838 190 D HA 0.354 5.008 4.640 0.023 0.000 0.334 190 D C -0.680 175.566 176.300 -0.090 0.000 1.315 190 D CA -0.962 52.972 54.000 -0.111 0.000 0.917 190 D CB 0.503 41.205 40.800 -0.163 0.000 1.435 190 D HN 0.020 nan 8.370 nan 0.000 0.517 191 M N 0.768 120.307 119.600 -0.103 0.000 2.078 191 M HA 0.369 4.862 4.480 0.023 0.000 0.320 191 M C -1.803 174.444 176.300 -0.088 0.000 0.969 191 M CA -0.453 54.788 55.300 -0.098 0.000 0.929 191 M CB 1.116 33.674 32.600 -0.070 0.000 1.504 191 M HN 0.175 nan 8.290 nan 0.000 0.419 192 D N 5.144 125.468 120.400 -0.126 0.000 2.280 192 D HA 0.370 5.024 4.640 0.023 0.000 0.236 192 D C -0.896 175.428 176.300 0.039 0.000 1.082 192 D CA -0.208 53.702 54.000 -0.150 0.000 0.834 192 D CB 2.310 42.764 40.800 -0.576 0.000 1.100 192 D HN 0.344 nan 8.370 nan 0.000 0.486 193 V N 3.158 123.209 119.914 0.229 0.000 2.409 193 V HA 0.214 4.348 4.120 0.023 0.000 0.291 193 V C -0.142 176.168 176.094 0.359 0.000 1.020 193 V CA -0.863 61.582 62.300 0.242 0.000 0.848 193 V CB 1.814 33.727 31.823 0.151 0.000 0.990 193 V HN 0.347 nan 8.190 nan 0.000 0.430 194 L N 5.933 127.357 121.223 0.335 0.000 2.289 194 L HA 0.695 5.048 4.340 0.023 0.000 0.285 194 L C -0.736 176.277 176.870 0.239 0.000 1.049 194 L CA -0.097 54.908 54.840 0.274 0.000 0.804 194 L CB 1.332 43.557 42.059 0.276 0.000 1.195 194 L HN 0.634 nan 8.230 nan 0.000 0.428 195 L N 4.708 126.058 121.223 0.211 0.000 2.381 195 L HA 0.879 5.233 4.340 0.023 0.000 0.268 195 L C -0.421 176.612 176.870 0.272 0.000 0.997 195 L CA 0.192 55.159 54.840 0.211 0.000 0.818 195 L CB 2.163 44.308 42.059 0.144 0.000 1.310 195 L HN 0.849 nan 8.230 nan 0.000 0.416 196 T N 0.168 114.892 114.554 0.282 0.000 2.841 196 T HA 0.643 5.007 4.350 0.023 0.000 0.296 196 T C -1.307 173.594 174.700 0.335 0.000 1.166 196 T CA -0.642 61.623 62.100 0.275 0.000 1.007 196 T CB 1.566 70.489 68.868 0.091 0.000 1.253 196 T HN 0.857 nan 8.240 nan 0.000 0.511 197 H N 0.257 119.415 119.070 0.146 0.000 3.085 197 H HA 0.346 4.915 4.556 0.022 0.000 0.356 197 H C -2.783 172.547 175.328 0.003 0.000 1.178 197 H CA -1.489 54.562 56.048 0.007 0.000 1.214 197 H CB 2.267 31.964 29.762 -0.107 0.000 1.881 197 H HN 0.362 nan 8.280 nan 0.000 0.538 198 P HA -0.178 nan 4.420 nan 0.000 0.216 198 P C 1.228 178.681 177.300 0.255 0.000 1.153 198 P CA 2.434 65.576 63.100 0.071 0.000 0.858 198 P CB 0.128 31.761 31.700 -0.112 0.000 0.789 199 S N -2.222 113.792 115.700 0.523 0.000 2.727 199 S HA -0.019 4.464 4.470 0.023 0.000 0.226 199 S C 0.175 174.900 174.600 0.208 0.000 0.963 199 S CA -0.136 58.179 58.200 0.193 0.000 0.950 199 S CB -1.175 61.998 63.200 -0.044 0.000 0.779 199 S HN 0.019 nan 8.310 nan 0.000 0.532 200 F N 2.223 122.206 119.950 0.056 0.000 2.745 200 F HA 0.579 5.120 4.527 0.024 0.000 0.343 200 F C -0.316 175.502 175.800 0.030 0.000 1.196 200 F CA -0.492 57.520 58.000 0.019 0.000 1.021 200 F CB 1.256 40.265 39.000 0.014 0.000 1.297 200 F HN 0.234 nan 8.300 nan 0.000 0.486 201 T N 0.510 114.909 114.554 -0.257 0.000 2.618 201 T HA 0.394 4.758 4.350 0.023 0.000 0.286 201 T C 0.877 175.381 174.700 -0.327 0.000 1.027 201 T CA 0.148 62.022 62.100 -0.376 0.000 1.063 201 T CB 1.104 69.888 68.868 -0.141 0.000 1.440 201 T HN 0.255 nan 8.240 nan 0.000 0.505 202 S N 1.082 116.649 115.700 -0.223 0.000 2.380 202 S HA -0.233 4.251 4.470 0.023 0.000 0.229 202 S C 1.876 176.437 174.600 -0.065 0.000 1.050 202 S CA 2.362 60.472 58.200 -0.149 0.000 1.100 202 S CB -0.891 62.249 63.200 -0.100 0.000 0.984 202 S HN 0.882 nan 8.310 nan 0.000 0.434 203 E N 1.500 121.678 120.200 -0.035 0.000 2.000 203 E HA -0.209 4.154 4.350 0.023 0.000 0.199 203 E C 1.817 178.444 176.600 0.046 0.000 1.011 203 E CA 1.624 58.026 56.400 0.002 0.000 0.836 203 E CB -0.686 29.015 29.700 0.002 0.000 0.778 203 E HN 0.564 nan 8.360 nan 0.000 0.462 204 S N -0.426 115.317 115.700 0.072 0.000 2.062 204 S HA -0.392 4.091 4.470 0.023 0.000 0.214 204 S C 1.238 175.889 174.600 0.084 0.000 1.117 204 S CA 2.856 61.142 58.200 0.142 0.000 1.732 204 S CB -2.349 61.061 63.200 0.351 0.000 2.356 204 S HN 0.704 nan 8.310 nan 0.000 0.584 205 T N -0.197 114.391 114.554 0.056 0.000 6.386 205 T HA -0.135 4.229 4.350 0.023 0.000 0.278 205 T C 0.048 174.756 174.700 0.013 0.000 2.163 205 T CA 1.760 63.874 62.100 0.025 0.000 3.541 205 T CB -1.710 67.166 68.868 0.013 0.000 1.383 205 T HN 1.677 nan 8.240 nan 0.000 1.186 206 K N 0.042 120.462 120.400 0.033 0.000 6.536 206 K HA -0.100 4.233 4.320 0.023 0.000 0.703 206 K C -0.263 176.290 176.600 -0.079 0.000 1.892 206 K CA 0.566 56.836 56.287 -0.028 0.000 1.651 206 K CB -0.385 32.093 32.500 -0.037 0.000 1.852 206 K HN 0.543 nan 8.250 nan 0.000 0.324 207 Q N 4.345 124.060 119.800 -0.142 0.000 2.361 207 Q HA 0.263 4.616 4.340 0.023 0.000 0.250 207 Q C -2.146 173.748 176.000 -0.176 0.000 1.023 207 Q CA -1.894 53.818 55.803 -0.152 0.000 0.915 207 Q CB 0.843 29.473 28.738 -0.181 0.000 1.238 207 Q HN 0.274 nan 8.270 nan 0.000 0.451 208 P HA 0.055 nan 4.420 nan 0.000 0.269 208 P C -1.025 176.229 177.300 -0.077 0.000 1.252 208 P CA 0.097 63.137 63.100 -0.100 0.000 0.780 208 P CB 0.405 32.058 31.700 -0.078 0.000 0.829 209 K N 1.691 122.054 120.400 -0.061 0.000 3.338 209 K HA -0.105 4.229 4.320 0.023 0.000 0.281 209 K C 0.900 177.520 176.600 0.034 0.000 1.286 209 K CA -0.053 56.250 56.287 0.028 0.000 0.824 209 K CB -1.803 30.733 32.500 0.061 0.000 1.480 209 K HN 0.371 nan 8.250 nan 0.000 0.522 210 L N 0.181 121.381 121.223 -0.038 0.000 2.072 210 L HA -0.114 4.240 4.340 0.023 0.000 0.205 210 L C 2.067 178.992 176.870 0.092 0.000 1.079 210 L CA 1.515 56.363 54.840 0.015 0.000 0.752 210 L CB -0.108 41.893 42.059 -0.097 0.000 0.906 210 L HN 0.386 nan 8.230 nan 0.000 0.436 211 L N -1.169 120.065 121.223 0.018 0.000 2.209 211 L HA -0.142 4.212 4.340 0.023 0.000 0.207 211 L C 2.391 179.236 176.870 -0.040 0.000 1.094 211 L CA 1.510 56.345 54.840 -0.009 0.000 0.790 211 L CB -0.599 41.464 42.059 0.007 0.000 0.932 211 L HN 0.224 nan 8.230 nan 0.000 0.447 212 H N -0.203 118.823 119.070 -0.073 0.000 2.289 212 H HA -0.215 4.354 4.556 0.023 0.000 0.296 212 H C 2.151 177.425 175.328 -0.091 0.000 1.091 212 H CA 2.532 58.529 56.048 -0.085 0.000 1.274 212 H CB -0.044 29.682 29.762 -0.059 0.000 1.364 212 H HN 0.473 nan 8.280 nan 0.000 0.490 213 Q N -0.587 119.135 119.800 -0.131 0.000 2.112 213 Q HA -0.152 4.202 4.340 0.023 0.000 0.206 213 Q C 2.570 178.448 176.000 -0.202 0.000 0.987 213 Q CA 1.912 57.626 55.803 -0.147 0.000 0.858 213 Q CB -0.131 28.626 28.738 0.031 0.000 0.905 213 Q HN 0.364 nan 8.270 nan 0.000 0.420 214 V N -0.049 119.735 119.914 -0.216 0.000 2.379 214 V HA -0.182 3.952 4.120 0.023 0.000 0.245 214 V C 2.206 178.133 176.094 -0.279 0.000 1.044 214 V CA 1.115 63.252 62.300 -0.272 0.000 1.036 214 V CB -0.226 31.361 31.823 -0.394 0.000 0.664 214 V HN 0.176 nan 8.190 nan 0.000 0.453 215 V N 0.038 119.744 119.914 -0.347 0.000 2.287 215 V HA -0.323 3.811 4.120 0.023 0.000 0.248 215 V C 2.422 178.284 176.094 -0.386 0.000 1.053 215 V CA 2.469 64.482 62.300 -0.478 0.000 1.027 215 V CB -0.591 30.850 31.823 -0.637 0.000 0.646 215 V HN 0.662 nan 8.190 nan 0.000 0.447 216 E N -0.071 119.877 120.200 -0.419 0.000 2.033 216 E HA -0.363 4.001 4.350 0.023 0.000 0.199 216 E C 2.288 178.760 176.600 -0.213 0.000 1.011 216 E CA 2.016 58.209 56.400 -0.345 0.000 0.815 216 E CB -0.167 29.256 29.700 -0.463 0.000 0.755 216 E HN 0.570 nan 8.360 nan 0.000 0.451 217 Q N 0.605 120.290 119.800 -0.191 0.000 2.152 217 Q HA -0.137 4.217 4.340 0.023 0.000 0.206 217 Q C 2.076 178.015 176.000 -0.102 0.000 0.985 217 Q CA 1.461 57.186 55.803 -0.131 0.000 0.863 217 Q CB -0.274 28.396 28.738 -0.114 0.000 0.904 217 Q HN 0.420 nan 8.270 nan 0.000 0.422 218 L N -0.168 120.996 121.223 -0.097 0.000 2.362 218 L HA -0.131 4.223 4.340 0.023 0.000 0.219 218 L C 2.115 179.004 176.870 0.032 0.000 1.134 218 L CA 0.958 55.801 54.840 0.004 0.000 0.807 218 L CB -0.208 41.883 42.059 0.054 0.000 0.927 218 L HN 0.348 nan 8.230 nan 0.000 0.447 219 Q N -0.824 118.948 119.800 -0.047 0.000 2.402 219 Q HA -0.112 4.242 4.340 0.023 0.000 0.206 219 Q C 1.845 177.792 176.000 -0.089 0.000 0.919 219 Q CA 0.272 56.063 55.803 -0.020 0.000 0.923 219 Q CB 0.325 29.042 28.738 -0.034 0.000 1.048 219 Q HN 0.169 nan 8.270 nan 0.000 0.515 220 K N 1.013 121.334 120.400 -0.131 0.000 2.025 220 K HA -0.116 4.218 4.320 0.023 0.000 0.207 220 K C 1.880 178.290 176.600 -0.316 0.000 1.049 220 K CA 1.391 57.556 56.287 -0.204 0.000 0.933 220 K CB -0.164 32.255 32.500 -0.135 0.000 0.714 220 K HN 0.176 nan 8.250 nan 0.000 0.438 221 V N -2.716 117.097 119.914 -0.169 0.000 3.041 221 V HA 0.011 4.145 4.120 0.023 0.000 0.260 221 V C -0.167 175.917 176.094 -0.017 0.000 1.105 221 V CA 1.386 63.622 62.300 -0.107 0.000 1.125 221 V CB -1.223 30.585 31.823 -0.025 0.000 0.730 221 V HN 0.597 nan 8.190 nan 0.000 0.479 222 H N -3.025 116.084 119.070 0.065 0.000 3.011 222 H HA -0.184 4.386 4.556 0.023 0.000 0.279 222 H C 0.568 175.959 175.328 0.104 0.000 1.286 222 H CA 0.607 56.696 56.048 0.067 0.000 1.135 222 H CB -2.020 27.774 29.762 0.053 0.000 1.309 222 H HN 0.549 nan 8.280 nan 0.000 0.393 223 F N 0.681 120.661 119.950 0.051 0.000 2.374 223 F HA 0.310 4.851 4.527 0.022 0.000 0.291 223 F C 0.836 176.644 175.800 0.014 0.000 1.084 223 F CA 0.525 58.526 58.000 0.002 0.000 1.413 223 F CB 0.604 39.583 39.000 -0.036 0.000 1.099 223 F HN 0.102 nan 8.300 nan 0.000 0.534 224 I N 1.818 122.361 120.570 -0.046 0.000 2.307 224 I HA 0.106 4.289 4.170 0.023 0.000 0.289 224 I C 1.113 177.246 176.117 0.027 0.000 1.021 224 I CA 0.063 61.307 61.300 -0.092 0.000 1.224 224 I CB 1.308 39.325 38.000 0.028 0.000 1.376 224 I HN 0.134 nan 8.210 nan 0.000 0.470 225 T N 0.379 114.941 114.554 0.014 0.000 3.051 225 T HA 0.169 4.533 4.350 0.023 0.000 0.255 225 T C 0.180 174.980 174.700 0.167 0.000 1.085 225 T CA 0.298 62.465 62.100 0.110 0.000 1.109 225 T CB -0.024 68.934 68.868 0.150 0.000 0.921 225 T HN 0.488 nan 8.240 nan 0.000 0.488 226 D N -0.190 120.312 120.400 0.169 0.000 2.661 226 D HA 0.491 5.144 4.640 0.023 0.000 0.228 226 D C -1.407 175.027 176.300 0.223 0.000 1.210 226 D CA -0.488 53.640 54.000 0.213 0.000 0.826 226 D CB 1.868 42.808 40.800 0.233 0.000 1.542 226 D HN -0.103 nan 8.370 nan 0.000 0.447 227 T N 1.364 116.075 114.554 0.261 0.000 2.770 227 T HA 0.325 4.689 4.350 0.023 0.000 0.283 227 T C 0.920 175.692 174.700 0.120 0.000 0.988 227 T CA -0.482 61.748 62.100 0.216 0.000 0.957 227 T CB 0.746 69.814 68.868 0.335 0.000 0.930 227 T HN 0.251 nan 8.240 nan 0.000 0.443 228 L N 2.099 123.241 121.223 -0.136 0.000 2.408 228 L HA 0.290 4.644 4.340 0.023 0.000 0.215 228 L C 0.841 177.665 176.870 -0.077 0.000 1.081 228 L CA -0.030 54.695 54.840 -0.192 0.000 0.840 228 L CB 0.142 41.859 42.059 -0.571 0.000 1.002 228 L HN 0.700 nan 8.230 nan 0.000 0.468 229 S N -0.434 115.198 115.700 -0.115 0.000 2.578 229 S HA 0.407 4.890 4.470 0.023 0.000 0.285 229 S C -1.006 173.626 174.600 0.054 0.000 1.126 229 S CA -0.947 57.250 58.200 -0.004 0.000 0.878 229 S CB 2.269 65.471 63.200 0.003 0.000 1.091 229 S HN 0.136 nan 8.310 nan 0.000 0.450 230 K N 1.476 121.972 120.400 0.161 0.000 2.615 230 K HA 0.611 4.945 4.320 0.023 0.000 0.249 230 K C -0.083 176.613 176.600 0.160 0.000 0.977 230 K CA -0.359 56.090 56.287 0.271 0.000 0.833 230 K CB 1.292 34.021 32.500 0.380 0.000 1.208 230 K HN 1.003 nan 8.250 nan 0.000 0.443 231 G N 1.397 110.282 108.800 0.142 0.000 3.075 231 G HA2 0.186 4.160 3.960 0.023 0.000 0.253 231 G HA3 0.186 4.160 3.960 0.023 0.000 0.253 231 G C 0.038 174.981 174.900 0.071 0.000 1.353 231 G CA -0.345 44.807 45.100 0.087 0.000 1.051 231 G HN 0.575 nan 8.290 nan 0.000 0.553 232 E N -0.589 119.630 120.200 0.031 0.000 2.274 232 E HA -0.065 4.299 4.350 0.023 0.000 0.194 232 E C 2.144 178.735 176.600 -0.015 0.000 0.996 232 E CA 1.708 58.102 56.400 -0.010 0.000 0.840 232 E CB 0.205 29.876 29.700 -0.048 0.000 0.772 232 E HN 0.565 nan 8.360 nan 0.000 0.491 233 T N -3.061 111.514 114.554 0.036 0.000 3.058 233 T HA 0.228 4.592 4.350 0.023 0.000 0.278 233 T C 0.395 175.161 174.700 0.110 0.000 0.974 233 T CA -0.446 61.695 62.100 0.068 0.000 0.893 233 T CB 0.655 69.588 68.868 0.109 0.000 1.138 233 T HN -0.123 nan 8.240 nan 0.000 0.529 234 K N 0.304 120.778 120.400 0.123 0.000 2.513 234 K HA 0.593 4.926 4.320 0.023 0.000 0.251 234 K C -2.302 174.428 176.600 0.216 0.000 0.939 234 K CA -1.038 55.340 56.287 0.150 0.000 0.793 234 K CB 2.010 34.578 32.500 0.113 0.000 1.241 234 K HN 0.121 nan 8.250 nan 0.000 0.431 235 F N 5.344 125.332 119.950 0.064 0.000 2.539 235 F HA 0.473 5.014 4.527 0.022 0.000 0.328 235 F C -1.415 174.414 175.800 0.048 0.000 1.148 235 F CA -0.627 57.403 58.000 0.051 0.000 0.940 235 F CB 1.464 40.488 39.000 0.039 0.000 1.194 235 F HN 0.441 nan 8.300 nan 0.000 0.438 236 M N 5.850 125.048 119.600 -0.670 0.000 2.149 236 M HA 0.661 5.154 4.480 0.023 0.000 0.342 236 M C 0.074 175.755 176.300 -1.031 0.000 1.068 236 M CA -0.319 54.616 55.300 -0.609 0.000 0.991 236 M CB 1.528 33.946 32.600 -0.303 0.000 1.596 236 M HN 0.845 nan 8.290 nan 0.000 0.439 237 G N 1.855 110.159 108.800 -0.827 0.000 2.753 237 G HA2 0.719 4.693 3.960 0.023 0.000 0.303 237 G HA3 0.719 4.693 3.960 0.023 0.000 0.303 237 G C -1.888 172.871 174.900 -0.235 0.000 1.242 237 G CA -0.463 44.295 45.100 -0.569 0.000 0.810 237 G HN 0.462 nan 8.290 nan 0.000 0.515 238 V N 0.098 119.967 119.914 -0.074 0.000 2.588 238 V HA 0.592 4.726 4.120 0.023 0.000 0.304 238 V C 0.111 176.114 176.094 -0.152 0.000 1.042 238 V CA -0.618 61.631 62.300 -0.085 0.000 0.877 238 V CB 0.862 32.688 31.823 0.005 0.000 0.996 238 V HN 1.302 nan 8.190 nan 0.000 0.425 239 C N 3.120 122.228 119.300 -0.319 0.000 2.913 239 C HA 0.973 5.447 4.460 0.023 0.000 0.322 239 C C -0.768 173.877 174.990 -0.576 0.000 1.292 239 C CA -0.669 57.942 59.018 -0.679 0.000 1.649 239 C CB 1.647 28.590 27.740 -1.329 0.000 2.139 239 C HN 1.007 nan 8.230 nan 0.000 0.475 240 Q N 0.926 120.340 119.800 -0.643 0.000 2.313 240 Q HA 0.505 4.859 4.340 0.023 0.000 0.260 240 Q C -1.792 174.159 176.000 -0.083 0.000 0.972 240 Q CA -0.471 55.121 55.803 -0.352 0.000 0.886 240 Q CB 1.464 29.892 28.738 -0.517 0.000 1.373 240 Q HN 0.898 nan 8.270 nan 0.000 0.416 241 L N 5.784 126.975 121.223 -0.053 0.000 2.490 241 L HA 0.297 4.650 4.340 0.023 0.000 0.274 241 L C -1.751 175.089 176.870 -0.050 0.000 1.201 241 L CA -1.269 53.504 54.840 -0.113 0.000 0.869 241 L CB 0.187 41.860 42.059 -0.644 0.000 1.123 241 L HN 0.543 nan 8.230 nan 0.000 0.484 242 P HA 0.069 nan 4.420 nan 0.000 0.272 242 P C -0.877 176.529 177.300 0.177 0.000 1.223 242 P CA -0.374 62.779 63.100 0.088 0.000 0.784 242 P CB 1.084 32.826 31.700 0.070 0.000 0.923 243 S N 1.354 117.168 115.700 0.191 0.000 2.509 243 S HA 0.199 4.682 4.470 0.023 0.000 0.297 243 S C 1.009 175.685 174.600 0.126 0.000 1.118 243 S CA -0.583 57.746 58.200 0.215 0.000 1.074 243 S CB 1.320 64.603 63.200 0.137 0.000 1.038 243 S HN 0.273 nan 8.310 nan 0.000 0.498 244 K N 2.989 123.461 120.400 0.120 0.000 1.986 244 K HA -0.195 4.138 4.320 0.023 0.000 0.230 244 K C 0.751 177.382 176.600 0.052 0.000 1.048 244 K CA 2.330 58.662 56.287 0.075 0.000 1.008 244 K CB -0.307 32.228 32.500 0.058 0.000 0.737 244 K HN 0.543 nan 8.250 nan 0.000 0.447 245 N N -2.608 116.115 118.700 0.039 0.000 3.067 245 N HA 0.076 4.829 4.740 0.023 0.000 0.213 245 N C -0.767 174.757 175.510 0.023 0.000 1.522 245 N CA -0.034 53.033 53.050 0.029 0.000 1.273 245 N CB 0.132 38.632 38.487 0.023 0.000 0.931 245 N HN 0.046 nan 8.380 nan 0.000 0.799 246 D N 0.339 120.748 120.400 0.015 0.000 3.035 246 D HA 0.284 4.937 4.640 0.023 0.000 0.290 246 D C -0.438 175.861 176.300 -0.000 0.000 1.360 246 D CA 0.029 54.035 54.000 0.009 0.000 0.862 246 D CB 0.295 41.100 40.800 0.008 0.000 1.078 246 D HN 0.193 nan 8.370 nan 0.000 0.487 247 E N 0.341 120.537 120.200 -0.006 0.000 3.365 247 E HA 0.335 4.699 4.350 0.023 0.000 0.512 247 E C 0.076 176.653 176.600 -0.039 0.000 0.257 247 E CA -0.263 56.120 56.400 -0.029 0.000 2.955 247 E CB 0.396 30.067 29.700 -0.049 0.000 2.314 247 E HN -0.076 nan 8.360 nan 0.000 0.394 248 K N 0.790 121.143 120.400 -0.079 0.000 2.471 248 K HA 0.190 4.524 4.320 0.023 0.000 0.252 248 K C -1.133 175.404 176.600 -0.103 0.000 0.938 248 K CA -0.294 55.949 56.287 -0.074 0.000 0.796 248 K CB 1.020 33.473 32.500 -0.079 0.000 1.161 248 K HN 0.236 nan 8.250 nan 0.000 0.425 249 E N 2.510 122.698 120.200 -0.020 0.000 2.604 249 E HA -0.173 4.191 4.350 0.023 0.000 0.267 249 E C -0.575 176.028 176.600 0.006 0.000 0.970 249 E CA 0.858 57.277 56.400 0.031 0.000 0.956 249 E CB 0.125 29.871 29.700 0.077 0.000 0.939 249 E HN 0.348 nan 8.360 nan 0.000 0.465 250 Y N 1.798 122.091 120.300 -0.012 0.000 2.330 250 Y HA 0.115 4.678 4.550 0.023 0.000 0.341 250 Y C -1.690 174.208 175.900 -0.003 0.000 1.278 250 Y CA -1.973 56.124 58.100 -0.005 0.000 1.453 250 Y CB 0.135 38.587 38.460 -0.014 0.000 1.342 250 Y HN 0.395 nan 8.280 nan 0.000 0.590 251 P HA 0.023 nan 4.420 nan 0.000 0.269 251 P C -1.276 176.102 177.300 0.130 0.000 1.209 251 P CA 0.092 63.294 63.100 0.170 0.000 0.776 251 P CB 0.369 32.158 31.700 0.148 0.000 0.876 252 H N 2.071 121.142 119.070 0.003 0.000 2.803 252 H HA 0.263 4.832 4.556 0.023 0.000 0.330 252 H C 0.649 175.974 175.328 -0.004 0.000 1.057 252 H CA 0.577 56.547 56.048 -0.130 0.000 1.458 252 H CB 0.351 29.787 29.762 -0.543 0.000 1.470 252 H HN 0.136 nan 8.280 nan 0.000 0.560 253 R N 2.586 123.087 120.500 0.003 0.000 2.832 253 R HA 0.457 4.811 4.340 0.023 0.000 0.271 253 R C -0.035 176.146 176.300 -0.198 0.000 0.996 253 R CA -1.087 54.985 56.100 -0.046 0.000 0.977 253 R CB 1.384 31.642 30.300 -0.070 0.000 1.168 253 R HN 0.544 nan 8.270 nan 0.000 0.482 254 R N 1.334 121.622 120.500 -0.354 0.000 2.390 254 R HA 0.425 4.778 4.340 0.023 0.000 0.291 254 R C 0.032 176.182 176.300 -0.251 0.000 1.070 254 R CA -0.361 55.469 56.100 -0.450 0.000 1.014 254 R CB 0.709 30.642 30.300 -0.611 0.000 1.007 254 R HN 0.627 nan 8.270 nan 0.000 0.466 255 I N 2.032 122.479 120.570 -0.206 0.000 2.569 255 I HA 0.291 4.474 4.170 0.023 0.000 0.290 255 I C -1.400 174.681 176.117 -0.060 0.000 1.088 255 I CA -0.651 60.597 61.300 -0.086 0.000 1.047 255 I CB 2.291 40.282 38.000 -0.014 0.000 1.237 255 I HN 0.424 nan 8.210 nan 0.000 0.421 256 D N 8.341 128.752 120.400 0.018 0.000 2.498 256 D HA 0.595 5.249 4.640 0.023 0.000 0.247 256 D C -0.792 175.656 176.300 0.246 0.000 1.070 256 D CA 0.011 54.071 54.000 0.099 0.000 0.842 256 D CB 2.852 43.725 40.800 0.121 0.000 1.361 256 D HN 0.382 nan 8.370 nan 0.000 0.484 257 I N 1.494 122.247 120.570 0.304 0.000 2.512 257 I HA 0.347 4.531 4.170 0.023 0.000 0.287 257 I C -0.323 175.937 176.117 0.239 0.000 1.069 257 I CA -0.696 60.780 61.300 0.294 0.000 1.056 257 I CB 1.906 40.067 38.000 0.268 0.000 1.229 257 I HN -0.047 nan 8.210 nan 0.000 0.429 258 R N 5.200 125.802 120.500 0.169 0.000 2.480 258 R HA 0.531 4.885 4.340 0.023 0.000 0.306 258 R C -1.212 175.146 176.300 0.098 0.000 0.958 258 R CA -1.057 55.077 56.100 0.057 0.000 0.861 258 R CB 2.796 32.972 30.300 -0.206 0.000 1.171 258 R HN 0.389 nan 8.270 nan 0.000 0.445 259 L N 5.938 127.253 121.223 0.153 0.000 2.268 259 L HA 0.399 4.753 4.340 0.023 0.000 0.289 259 L C -0.311 176.782 176.870 0.372 0.000 1.064 259 L CA -0.147 54.840 54.840 0.246 0.000 0.824 259 L CB 0.386 42.559 42.059 0.191 0.000 1.202 259 L HN 0.576 nan 8.230 nan 0.000 0.433 260 I N 3.204 123.978 120.570 0.339 0.000 2.525 260 I HA 0.671 4.854 4.170 0.023 0.000 0.301 260 I C -2.398 173.755 176.117 0.061 0.000 0.992 260 I CA -2.674 58.801 61.300 0.291 0.000 1.162 260 I CB 1.375 39.516 38.000 0.235 0.000 1.332 260 I HN 0.397 nan 8.210 nan 0.000 0.458 261 P HA 0.063 nan 4.420 nan 0.000 0.265 261 P C 0.090 177.211 177.300 -0.299 0.000 1.193 261 P CA -0.105 62.496 63.100 -0.831 0.000 0.765 261 P CB 0.777 32.053 31.700 -0.706 0.000 0.823 262 K N 3.525 123.774 120.400 -0.253 0.000 2.059 262 K HA -0.210 4.124 4.320 0.023 0.000 0.212 262 K C 1.018 177.606 176.600 -0.021 0.000 1.050 262 K CA 2.052 58.287 56.287 -0.086 0.000 0.927 262 K CB -0.517 31.940 32.500 -0.071 0.000 0.714 262 K HN 0.518 nan 8.250 nan 0.000 0.447 263 D N -0.280 120.100 120.400 -0.032 0.000 2.346 263 D HA -0.094 4.559 4.640 0.023 0.000 0.248 263 D C 0.375 176.724 176.300 0.081 0.000 1.173 263 D CA 0.437 54.463 54.000 0.043 0.000 0.878 263 D CB 0.142 40.952 40.800 0.016 0.000 0.919 263 D HN 0.467 nan 8.370 nan 0.000 0.513 264 Q N -1.282 118.567 119.800 0.082 0.000 2.126 264 Q HA -0.002 4.352 4.340 0.023 0.000 0.233 264 Q C 0.924 177.004 176.000 0.133 0.000 0.788 264 Q CA -0.490 55.387 55.803 0.122 0.000 0.968 264 Q CB 0.029 28.847 28.738 0.135 0.000 1.163 264 Q HN 0.166 nan 8.270 nan 0.000 0.471 265 Y N 1.785 122.057 120.300 -0.046 0.000 1.938 265 Y HA -0.437 4.126 4.550 0.023 0.000 0.253 265 Y C 1.749 177.585 175.900 -0.107 0.000 1.163 265 Y CA 2.299 60.310 58.100 -0.147 0.000 1.086 265 Y CB -0.763 37.470 38.460 -0.378 0.000 0.928 265 Y HN 0.061 nan 8.280 nan 0.000 0.493 266 Y N -1.285 119.037 120.300 0.036 0.000 2.139 266 Y HA -0.344 4.220 4.550 0.023 0.000 0.282 266 Y C 3.070 178.951 175.900 -0.032 0.000 1.179 266 Y CA 1.664 59.737 58.100 -0.046 0.000 1.161 266 Y CB -1.504 37.027 38.460 0.119 0.000 0.970 266 Y HN 0.309 nan 8.280 nan 0.000 0.511 267 C N -0.289 119.103 119.300 0.154 0.000 2.435 267 C HA -0.063 4.411 4.460 0.023 0.000 0.279 267 C C 2.977 177.991 174.990 0.041 0.000 1.321 267 C CA 1.374 60.448 59.018 0.094 0.000 1.752 267 C CB -1.523 26.266 27.740 0.082 0.000 1.959 267 C HN 0.758 nan 8.230 nan 0.000 0.500 268 G N -1.060 107.732 108.800 -0.013 0.000 2.408 268 G HA2 -0.104 3.869 3.960 0.023 0.000 0.215 268 G HA3 -0.104 3.869 3.960 0.023 0.000 0.215 268 G C 1.731 176.636 174.900 0.008 0.000 1.156 268 G CA 0.914 45.989 45.100 -0.042 0.000 0.793 268 G HN 0.394 nan 8.290 nan 0.000 0.535 269 V N 0.410 120.237 119.914 -0.146 0.000 2.759 269 V HA -0.040 4.094 4.120 0.023 0.000 0.256 269 V C 2.549 178.687 176.094 0.075 0.000 1.080 269 V CA 1.699 63.923 62.300 -0.127 0.000 1.101 269 V CB -0.026 31.500 31.823 -0.495 0.000 0.698 269 V HN 0.310 nan 8.190 nan 0.000 0.477 270 L N -0.524 120.767 121.223 0.113 0.000 2.023 270 L HA -0.049 4.305 4.340 0.023 0.000 0.205 270 L C 2.230 179.219 176.870 0.199 0.000 1.073 270 L CA 2.530 57.485 54.840 0.191 0.000 0.745 270 L CB -1.112 41.049 42.059 0.169 0.000 0.900 270 L HN 0.498 nan 8.230 nan 0.000 0.435 271 Y N -0.739 119.606 120.300 0.074 0.000 2.081 271 Y HA -0.323 4.239 4.550 0.021 0.000 0.280 271 Y C 2.239 178.265 175.900 0.210 0.000 1.163 271 Y CA 2.075 60.223 58.100 0.081 0.000 1.135 271 Y CB -0.646 37.804 38.460 -0.016 0.000 0.970 271 Y HN 0.219 nan 8.280 nan 0.000 0.498 272 F N 0.375 120.330 119.950 0.008 0.000 2.641 272 F HA -0.090 4.450 4.527 0.022 0.000 0.298 272 F C 2.087 177.864 175.800 -0.039 0.000 1.146 272 F CA 1.452 59.431 58.000 -0.036 0.000 1.464 272 F CB -0.656 38.392 39.000 0.080 0.000 1.101 272 F HN 0.077 nan 8.300 nan 0.000 0.585 273 T N -1.230 113.381 114.554 0.095 0.000 3.040 273 T HA 0.315 4.678 4.350 0.023 0.000 0.252 273 T C 1.422 176.139 174.700 0.029 0.000 1.064 273 T CA 0.640 62.775 62.100 0.058 0.000 1.110 273 T CB -0.459 68.481 68.868 0.120 0.000 0.921 273 T HN 0.420 nan 8.240 nan 0.000 0.480 274 G N 2.050 110.879 108.800 0.048 0.000 2.566 274 G HA2 -0.300 3.673 3.960 0.023 0.000 0.280 274 G HA3 -0.300 3.673 3.960 0.023 0.000 0.280 274 G C 0.378 175.460 174.900 0.302 0.000 1.225 274 G CA 0.098 45.261 45.100 0.104 0.000 0.966 274 G HN 1.060 nan 8.290 nan 0.000 0.560 275 S N 0.596 116.415 115.700 0.199 0.000 2.589 275 S HA 0.378 4.862 4.470 0.023 0.000 0.265 275 S C 1.477 176.149 174.600 0.119 0.000 1.342 275 S CA 1.028 59.291 58.200 0.105 0.000 1.005 275 S CB 1.079 64.318 63.200 0.064 0.000 0.909 275 S HN 1.448 nan 8.310 nan 0.000 0.555 276 D N 1.549 121.960 120.400 0.018 0.000 2.133 276 D HA -0.237 4.417 4.640 0.023 0.000 0.192 276 D C 1.628 177.954 176.300 0.044 0.000 1.001 276 D CA 1.449 55.445 54.000 -0.006 0.000 0.844 276 D CB -0.338 40.463 40.800 0.002 0.000 0.944 276 D HN 0.455 nan 8.370 nan 0.000 0.447 277 I N -0.221 120.391 120.570 0.070 0.000 2.394 277 I HA -0.132 4.052 4.170 0.023 0.000 0.251 277 I C 2.260 178.464 176.117 0.145 0.000 1.136 277 I CA 0.828 62.176 61.300 0.080 0.000 1.425 277 I CB -1.161 36.878 38.000 0.065 0.000 1.079 277 I HN 0.146 nan 8.210 nan 0.000 0.425 278 F N 2.629 122.597 119.950 0.029 0.000 2.095 278 F HA -0.293 4.248 4.527 0.024 0.000 0.298 278 F C 2.241 178.098 175.800 0.095 0.000 1.104 278 F CA 1.702 59.747 58.000 0.074 0.000 1.232 278 F CB -0.137 38.899 39.000 0.060 0.000 0.987 278 F HN 0.109 nan 8.300 nan 0.000 0.475 279 N N 0.724 119.357 118.700 -0.112 0.000 2.223 279 N HA -0.165 4.589 4.740 0.023 0.000 0.185 279 N C 1.556 177.000 175.510 -0.110 0.000 1.016 279 N CA 1.137 54.067 53.050 -0.200 0.000 0.863 279 N CB -0.342 38.090 38.487 -0.092 0.000 0.983 279 N HN 0.233 nan 8.380 nan 0.000 0.429 280 K N 0.728 121.112 120.400 -0.026 0.000 2.057 280 K HA 0.089 4.423 4.320 0.023 0.000 0.206 280 K C 1.500 178.099 176.600 -0.001 0.000 1.050 280 K CA 0.759 57.050 56.287 0.006 0.000 0.935 280 K CB -0.033 32.487 32.500 0.035 0.000 0.715 280 K HN 0.167 nan 8.250 nan 0.000 0.439 281 N N 0.210 118.926 118.700 0.026 0.000 2.058 281 N HA -0.197 4.556 4.740 0.023 0.000 0.191 281 N C 1.756 177.291 175.510 0.040 0.000 1.037 281 N CA 1.520 54.649 53.050 0.131 0.000 0.848 281 N CB -0.202 38.462 38.487 0.295 0.000 1.021 281 N HN 0.233 nan 8.380 nan 0.000 0.422 282 M N 1.108 120.572 119.600 -0.227 0.000 2.077 282 M HA -0.066 4.428 4.480 0.023 0.000 0.261 282 M C 1.214 177.282 176.300 -0.386 0.000 1.070 282 M CA 1.449 56.418 55.300 -0.552 0.000 1.125 282 M CB 0.015 32.178 32.600 -0.728 0.000 1.339 282 M HN -0.058 nan 8.290 nan 0.000 0.409 283 R N 0.140 120.497 120.500 -0.239 0.000 2.400 283 R HA -0.009 4.345 4.340 0.023 0.000 0.207 283 R C 0.966 177.205 176.300 -0.102 0.000 1.192 283 R CA 0.393 56.405 56.100 -0.147 0.000 1.181 283 R CB -0.328 29.928 30.300 -0.075 0.000 0.947 283 R HN 0.468 nan 8.270 nan 0.000 0.479 284 A N -1.263 121.492 122.820 -0.109 0.000 1.933 284 A HA 0.023 4.357 4.320 0.023 0.000 0.198 284 A C 1.415 178.977 177.584 -0.036 0.000 1.617 284 A CA -0.123 51.891 52.037 -0.038 0.000 1.039 284 A CB -0.007 19.010 19.000 0.027 0.000 1.066 284 A HN 0.263 nan 8.150 nan 0.000 0.484 285 H N 0.082 119.032 119.070 -0.201 0.000 2.535 285 H HA 0.378 4.952 4.556 0.030 0.000 0.273 285 H C 1.790 176.941 175.328 -0.295 0.000 0.983 285 H CA 0.960 56.882 56.048 -0.210 0.000 1.238 285 H CB 0.224 29.826 29.762 -0.266 0.000 1.412 285 H HN 0.426 nan 8.280 nan 0.000 0.562 286 A N -0.358 122.292 122.820 -0.284 0.000 2.235 286 A HA 0.087 4.421 4.320 0.023 0.000 0.208 286 A C 1.667 179.226 177.584 -0.041 0.000 1.172 286 A CA 0.411 52.323 52.037 -0.208 0.000 0.786 286 A CB -0.304 18.557 19.000 -0.232 0.000 0.804 286 A HN 0.436 nan 8.150 nan 0.000 0.479 287 L N -1.977 119.194 121.223 -0.087 0.000 2.425 287 L HA 0.117 4.471 4.340 0.023 0.000 0.215 287 L C 2.039 178.866 176.870 -0.072 0.000 1.065 287 L CA 0.411 55.219 54.840 -0.054 0.000 0.842 287 L CB -0.097 41.927 42.059 -0.059 0.000 1.033 287 L HN 0.299 nan 8.230 nan 0.000 0.474 288 E N 0.158 120.268 120.200 -0.149 0.000 2.427 288 E HA -0.096 4.268 4.350 0.023 0.000 0.196 288 E C 1.484 178.017 176.600 -0.111 0.000 1.028 288 E CA 0.383 56.682 56.400 -0.168 0.000 0.864 288 E CB 0.347 29.852 29.700 -0.324 0.000 0.813 288 E HN 0.194 nan 8.360 nan 0.000 0.514 289 K N -0.740 119.630 120.400 -0.050 0.000 2.334 289 K HA 0.091 4.425 4.320 0.023 0.000 0.195 289 K C 0.962 177.697 176.600 0.225 0.000 1.045 289 K CA 0.752 57.104 56.287 0.108 0.000 1.004 289 K CB 1.239 33.813 32.500 0.123 0.000 0.837 289 K HN 0.189 nan 8.250 nan 0.000 0.510 290 G N 1.373 110.252 108.800 0.132 0.000 2.309 290 G HA2 -0.161 3.813 3.960 0.023 0.000 0.183 290 G HA3 -0.161 3.813 3.960 0.023 0.000 0.183 290 G C -0.393 174.262 174.900 -0.407 0.000 1.063 290 G CA -0.509 44.526 45.100 -0.108 0.000 0.768 290 G HN 0.098 nan 8.290 nan 0.000 0.490 291 F N -1.285 118.609 119.950 -0.093 0.000 2.726 291 F HA 0.877 5.409 4.527 0.008 0.000 0.324 291 F C 0.368 176.099 175.800 -0.115 0.000 1.140 291 F CA -0.511 57.425 58.000 -0.107 0.000 0.964 291 F CB 2.110 41.037 39.000 -0.121 0.000 1.399 291 F HN 0.142 nan 8.300 nan 0.000 0.491 292 T N 1.934 116.538 114.554 0.083 0.000 3.262 292 T HA 0.509 4.873 4.350 0.023 0.000 0.336 292 T C -0.950 173.737 174.700 -0.022 0.000 0.911 292 T CA -0.237 61.863 62.100 -0.001 0.000 1.154 292 T CB -0.382 68.469 68.868 -0.029 0.000 1.007 292 T HN 0.433 nan 8.240 nan 0.000 0.488 293 I N 5.451 125.991 120.570 -0.050 0.000 2.638 293 I HA 0.404 4.588 4.170 0.023 0.000 0.286 293 I C 0.653 176.729 176.117 -0.068 0.000 1.088 293 I CA -0.501 60.755 61.300 -0.073 0.000 1.397 293 I CB 0.612 38.540 38.000 -0.120 0.000 1.414 293 I HN 0.688 nan 8.210 nan 0.000 0.566 294 N N 3.763 122.417 118.700 -0.076 0.000 2.853 294 N HA 0.094 4.847 4.740 0.023 0.000 0.258 294 N C -0.107 175.280 175.510 -0.206 0.000 1.444 294 N CA -0.817 52.160 53.050 -0.121 0.000 0.837 294 N CB 1.029 39.469 38.487 -0.079 0.000 1.489 294 N HN 0.658 nan 8.380 nan 0.000 0.529 295 E N -0.838 119.077 120.200 -0.474 0.000 2.463 295 E HA -0.138 4.226 4.350 0.023 0.000 0.201 295 E C 0.151 176.411 176.600 -0.567 0.000 1.045 295 E CA 1.247 57.231 56.400 -0.694 0.000 0.872 295 E CB -0.378 28.494 29.700 -1.380 0.000 0.797 295 E HN 0.551 nan 8.360 nan 0.000 0.538 296 Y N 0.928 121.142 120.300 -0.143 0.000 2.535 296 Y HA 0.189 4.752 4.550 0.021 0.000 0.266 296 Y C 1.005 176.870 175.900 -0.059 0.000 1.088 296 Y CA 0.652 58.697 58.100 -0.093 0.000 1.285 296 Y CB 0.984 39.389 38.460 -0.092 0.000 1.166 296 Y HN 0.162 nan 8.280 nan 0.000 0.525 297 T N -2.695 111.905 114.554 0.077 0.000 2.665 297 T HA 0.502 4.866 4.350 0.023 0.000 0.303 297 T C -1.653 173.035 174.700 -0.021 0.000 1.334 297 T CA -0.752 61.366 62.100 0.031 0.000 1.011 297 T CB 1.642 70.523 68.868 0.022 0.000 1.573 297 T HN -0.150 nan 8.240 nan 0.000 0.492 298 I N 0.576 121.112 120.570 -0.058 0.000 2.439 298 I HA 0.646 4.829 4.170 0.023 0.000 0.285 298 I C -0.861 175.204 176.117 -0.086 0.000 1.021 298 I CA -0.899 60.342 61.300 -0.098 0.000 1.091 298 I CB 1.169 39.039 38.000 -0.216 0.000 1.242 298 I HN 0.717 nan 8.210 nan 0.000 0.439 299 R N 8.244 128.726 120.500 -0.031 0.000 2.670 299 R HA 0.640 4.994 4.340 0.023 0.000 0.289 299 R C -2.628 173.629 176.300 -0.070 0.000 0.965 299 R CA -1.765 54.306 56.100 -0.048 0.000 0.899 299 R CB 1.837 32.106 30.300 -0.052 0.000 1.173 299 R HN 0.403 nan 8.270 nan 0.000 0.456 300 P HA 0.179 nan 4.420 nan 0.000 0.281 300 P C -0.800 176.335 177.300 -0.276 0.000 1.249 300 P CA -0.319 62.535 63.100 -0.411 0.000 0.810 300 P CB 1.119 32.581 31.700 -0.397 0.000 1.008 301 L N 1.939 122.977 121.223 -0.309 0.000 2.280 301 L HA 0.380 4.733 4.340 0.023 0.000 0.287 301 L C 1.548 178.319 176.870 -0.166 0.000 1.023 301 L CA -0.464 54.264 54.840 -0.186 0.000 0.819 301 L CB 1.358 43.327 42.059 -0.149 0.000 1.212 301 L HN 0.534 nan 8.230 nan 0.000 0.420 302 G N 2.503 111.231 108.800 -0.120 0.000 2.597 302 G HA2 0.198 4.172 3.960 0.023 0.000 0.194 302 G HA3 0.198 4.172 3.960 0.023 0.000 0.194 302 G C 1.197 176.049 174.900 -0.079 0.000 1.625 302 G CA 0.519 45.562 45.100 -0.096 0.000 1.050 302 G HN 0.489 nan 8.290 nan 0.000 0.531 303 V N -1.355 118.524 119.914 -0.060 0.000 2.256 303 V HA 0.019 4.153 4.120 0.023 0.000 0.240 303 V C 2.791 178.858 176.094 -0.045 0.000 1.036 303 V CA 3.103 65.374 62.300 -0.048 0.000 1.008 303 V CB -1.045 30.755 31.823 -0.038 0.000 0.648 303 V HN 0.637 nan 8.190 nan 0.000 0.453 304 T N -0.578 113.952 114.554 -0.041 0.000 3.055 304 T HA 0.353 4.717 4.350 0.023 0.000 0.265 304 T C 0.981 175.655 174.700 -0.043 0.000 1.111 304 T CA 1.568 63.646 62.100 -0.037 0.000 1.118 304 T CB -0.672 68.177 68.868 -0.031 0.000 0.909 304 T HN 2.262 nan 8.240 nan 0.000 0.501 305 G N 0.833 109.601 108.800 -0.053 0.000 2.788 305 G HA2 -0.020 3.954 3.960 0.023 0.000 0.301 305 G HA3 -0.020 3.954 3.960 0.023 0.000 0.301 305 G C -0.696 174.170 174.900 -0.056 0.000 1.000 305 G CA -0.382 44.681 45.100 -0.061 0.000 1.267 305 G HN 0.539 nan 8.290 nan 0.000 0.578 306 V N 1.063 120.940 119.914 -0.063 0.000 2.628 306 V HA 0.831 4.965 4.120 0.023 0.000 0.306 306 V C 1.084 177.140 176.094 -0.063 0.000 1.045 306 V CA -0.412 61.855 62.300 -0.055 0.000 0.905 306 V CB 1.995 33.789 31.823 -0.049 0.000 0.997 306 V HN 1.845 nan 8.190 nan 0.000 0.436 307 A N 3.296 126.085 122.820 -0.052 0.000 2.898 307 A HA 0.470 4.804 4.320 0.023 0.000 0.288 307 A C 1.093 178.643 177.584 -0.056 0.000 1.771 307 A CA 0.476 52.481 52.037 -0.053 0.000 1.383 307 A CB -1.101 17.876 19.000 -0.039 0.000 1.028 307 A HN 1.217 nan 8.150 nan 0.000 0.595 308 G N 1.222 109.978 108.800 -0.073 0.000 2.690 308 G HA2 0.308 4.282 3.960 0.023 0.000 0.239 308 G HA3 0.308 4.282 3.960 0.023 0.000 0.239 308 G C 0.165 175.031 174.900 -0.057 0.000 1.233 308 G CA -0.491 44.567 45.100 -0.071 0.000 0.847 308 G HN 0.679 nan 8.290 nan 0.000 0.588 309 E N 0.357 120.530 120.200 -0.045 0.000 2.438 309 E HA 0.080 4.444 4.350 0.023 0.000 0.261 309 E C -2.034 174.542 176.600 -0.040 0.000 1.103 309 E CA -1.203 55.176 56.400 -0.035 0.000 0.959 309 E CB 0.074 29.760 29.700 -0.024 0.000 0.958 309 E HN 0.119 nan 8.360 nan 0.000 0.447 310 P HA 0.061 nan 4.420 nan 0.000 0.270 310 P C -0.344 176.933 177.300 -0.038 0.000 1.242 310 P CA 0.158 63.235 63.100 -0.037 0.000 0.768 310 P CB 0.239 31.925 31.700 -0.022 0.000 0.820 311 L N 6.076 127.249 121.223 -0.084 0.000 2.461 311 L HA 0.217 4.570 4.340 0.023 0.000 0.272 311 L C -1.404 175.460 176.870 -0.009 0.000 1.197 311 L CA -1.786 53.003 54.840 -0.085 0.000 0.836 311 L CB -0.411 41.444 42.059 -0.340 0.000 1.105 311 L HN 0.252 nan 8.230 nan 0.000 0.477 312 P HA 0.147 nan 4.420 nan 0.000 0.271 312 P C -0.994 176.419 177.300 0.189 0.000 1.218 312 P CA -0.135 63.040 63.100 0.124 0.000 0.780 312 P CB 1.492 33.264 31.700 0.121 0.000 0.901 313 V N 2.862 122.873 119.914 0.162 0.000 2.610 313 V HA 0.170 4.304 4.120 0.023 0.000 0.298 313 V C 0.106 176.265 176.094 0.107 0.000 1.067 313 V CA -0.197 62.208 62.300 0.175 0.000 0.894 313 V CB 1.869 33.813 31.823 0.201 0.000 1.015 313 V HN 0.547 nan 8.190 nan 0.000 0.432 314 D N 2.255 122.590 120.400 -0.110 0.000 2.469 314 D HA 0.213 4.867 4.640 0.023 0.000 0.213 314 D C 0.496 176.086 176.300 -1.184 0.000 1.135 314 D CA 0.565 54.293 54.000 -0.453 0.000 0.834 314 D CB 1.477 42.156 40.800 -0.202 0.000 1.009 314 D HN 0.683 nan 8.370 nan 0.000 0.507 315 S N -1.211 114.043 115.700 -0.743 0.000 2.587 315 S HA 0.268 4.751 4.470 0.023 0.000 0.269 315 S C 0.564 175.127 174.600 -0.062 0.000 1.154 315 S CA -0.730 57.154 58.200 -0.525 0.000 0.824 315 S CB 2.120 65.130 63.200 -0.315 0.000 1.118 315 S HN -0.165 nan 8.310 nan 0.000 0.462 316 E N 0.927 121.201 120.200 0.122 0.000 2.072 316 E HA -0.088 4.275 4.350 0.023 0.000 0.190 316 E C 1.662 178.474 176.600 0.353 0.000 0.982 316 E CA 0.880 57.469 56.400 0.316 0.000 0.803 316 E CB -0.182 29.805 29.700 0.479 0.000 0.755 316 E HN 0.675 nan 8.360 nan 0.000 0.453 317 K N 1.036 121.427 120.400 -0.015 0.000 2.089 317 K HA -0.259 4.075 4.320 0.023 0.000 0.210 317 K C 1.500 178.126 176.600 0.042 0.000 1.048 317 K CA 1.966 58.107 56.287 -0.242 0.000 0.926 317 K CB -0.014 32.092 32.500 -0.656 0.000 0.714 317 K HN -0.010 nan 8.250 nan 0.000 0.448 318 D N 0.405 120.798 120.400 -0.012 0.000 2.133 318 D HA -0.168 4.486 4.640 0.023 0.000 0.195 318 D C 1.739 178.120 176.300 0.134 0.000 0.997 318 D CA 1.233 55.220 54.000 -0.022 0.000 0.840 318 D CB -0.065 40.732 40.800 -0.005 0.000 0.947 318 D HN 0.290 nan 8.370 nan 0.000 0.452 319 I N -0.360 120.355 120.570 0.243 0.000 2.315 319 I HA -0.236 3.948 4.170 0.023 0.000 0.248 319 I C 1.770 177.954 176.117 0.111 0.000 1.117 319 I CA 0.625 62.053 61.300 0.213 0.000 1.404 319 I CB -0.178 37.851 38.000 0.047 0.000 1.071 319 I HN -0.056 nan 8.210 nan 0.000 0.419 320 F N 1.124 121.140 119.950 0.109 0.000 2.113 320 F HA -0.218 4.321 4.527 0.020 0.000 0.297 320 F C 2.320 178.148 175.800 0.047 0.000 1.103 320 F CA 1.363 59.450 58.000 0.145 0.000 1.248 320 F CB -0.695 38.474 39.000 0.282 0.000 0.999 320 F HN 0.087 nan 8.300 nan 0.000 0.475 321 D N -0.332 120.169 120.400 0.169 0.000 2.127 321 D HA -0.257 4.397 4.640 0.023 0.000 0.190 321 D C 2.170 178.399 176.300 -0.117 0.000 1.000 321 D CA 1.863 55.849 54.000 -0.025 0.000 0.839 321 D CB -0.962 39.724 40.800 -0.191 0.000 0.955 321 D HN 0.262 nan 8.370 nan 0.000 0.446 322 Y N 0.932 121.114 120.300 -0.196 0.000 2.173 322 Y HA -0.178 4.379 4.550 0.011 0.000 0.282 322 Y C 2.316 177.717 175.900 -0.832 0.000 1.192 322 Y CA 1.054 58.838 58.100 -0.527 0.000 1.176 322 Y CB -0.601 37.461 38.460 -0.663 0.000 0.969 322 Y HN 0.178 nan 8.280 nan 0.000 0.519 323 I N -2.342 117.998 120.570 -0.383 0.000 3.928 323 I HA 0.199 4.383 4.170 0.023 0.000 0.335 323 I C -0.186 175.899 176.117 -0.054 0.000 1.325 323 I CA -0.144 60.951 61.300 -0.342 0.000 1.107 323 I CB -0.470 37.263 38.000 -0.445 0.000 1.014 323 I HN 0.001 nan 8.210 nan 0.000 0.400 324 Q N 0.951 120.785 119.800 0.058 0.000 2.443 324 Q HA -0.195 4.159 4.340 0.023 0.000 0.362 324 Q C -1.472 174.778 176.000 0.417 0.000 1.423 324 Q CA 0.662 56.581 55.803 0.195 0.000 1.037 324 Q CB -1.190 27.645 28.738 0.162 0.000 1.208 324 Q HN 0.676 nan 8.270 nan 0.000 0.334 325 W N 1.565 122.979 121.300 0.189 0.000 2.998 325 W HA 0.376 5.051 4.660 0.025 0.000 0.335 325 W C -0.208 176.457 176.519 0.243 0.000 1.110 325 W CA -1.438 56.047 57.345 0.233 0.000 1.230 325 W CB 1.209 30.864 29.460 0.323 0.000 1.405 325 W HN 0.102 nan 8.180 nan 0.000 0.493 326 K N 3.751 124.291 120.400 0.234 0.000 2.472 326 K HA -0.104 4.229 4.320 0.023 0.000 0.280 326 K C -0.320 176.309 176.600 0.048 0.000 1.028 326 K CA -0.076 56.263 56.287 0.086 0.000 1.045 326 K CB 0.265 32.738 32.500 -0.045 0.000 0.902 326 K HN 0.473 nan 8.250 nan 0.000 0.478 327 Y N 4.714 124.876 120.300 -0.231 0.000 2.632 327 Y HA 0.012 4.575 4.550 0.021 0.000 0.329 327 Y C -0.503 175.090 175.900 -0.511 0.000 1.174 327 Y CA 0.315 58.000 58.100 -0.692 0.000 1.469 327 Y CB 0.414 38.560 38.460 -0.523 0.000 1.242 327 Y HN 0.514 nan 8.280 nan 0.000 0.540 328 R N 4.830 124.678 120.500 -1.086 0.000 2.437 328 R HA 0.252 4.605 4.340 0.023 0.000 0.310 328 R C -0.403 175.344 176.300 -0.921 0.000 0.955 328 R CA -0.960 54.690 56.100 -0.751 0.000 0.851 328 R CB 1.251 31.354 30.300 -0.329 0.000 1.161 328 R HN 0.630 nan 8.270 nan 0.000 0.446 329 E N 2.986 122.741 120.200 -0.742 0.000 2.404 329 E HA 0.018 4.382 4.350 0.023 0.000 0.261 329 E C -1.633 174.788 176.600 -0.297 0.000 1.074 329 E CA -1.780 54.320 56.400 -0.500 0.000 0.917 329 E CB 0.685 30.191 29.700 -0.323 0.000 0.965 329 E HN 0.320 nan 8.360 nan 0.000 0.433 330 P HA -0.246 nan 4.420 nan 0.000 0.217 330 P C 1.031 178.230 177.300 -0.168 0.000 1.151 330 P CA 2.251 65.282 63.100 -0.115 0.000 0.849 330 P CB 0.139 31.816 31.700 -0.039 0.000 0.787 331 K N -0.956 119.342 120.400 -0.170 0.000 2.211 331 K HA -0.089 4.244 4.320 0.023 0.000 0.203 331 K C 0.765 177.252 176.600 -0.188 0.000 1.050 331 K CA 1.463 57.651 56.287 -0.166 0.000 0.945 331 K CB -0.562 31.850 32.500 -0.147 0.000 0.732 331 K HN 0.192 nan 8.250 nan 0.000 0.451 332 D N 1.001 121.260 120.400 -0.236 0.000 2.368 332 D HA 0.053 4.706 4.640 0.023 0.000 0.218 332 D C 0.882 176.981 176.300 -0.333 0.000 1.112 332 D CA 0.054 53.903 54.000 -0.251 0.000 0.834 332 D CB 0.399 41.046 40.800 -0.255 0.000 0.953 332 D HN 0.289 nan 8.370 nan 0.000 0.505 333 R N 0.186 120.443 120.500 -0.405 0.000 2.362 333 R HA 0.148 4.501 4.340 0.023 0.000 0.227 333 R C 0.494 176.581 176.300 -0.355 0.000 0.905 333 R CA -0.081 55.614 56.100 -0.674 0.000 1.067 333 R CB 0.520 30.245 30.300 -0.959 0.000 1.078 333 R HN -0.158 nan 8.270 nan 0.000 0.516 334 S N 1.993 117.569 115.700 -0.208 0.000 2.437 334 S HA 0.068 4.551 4.470 0.023 0.000 0.304 334 S C -0.129 174.428 174.600 -0.072 0.000 1.167 334 S CA 0.358 58.494 58.200 -0.107 0.000 1.106 334 S CB 0.122 63.266 63.200 -0.094 0.000 1.099 334 S HN 0.180 nan 8.310 nan 0.000 0.524 335 E N 0.000 120.192 120.200 -0.014 0.000 2.725 335 E HA 0.000 4.364 4.350 0.023 0.000 0.291 335 E CA 0.000 56.411 56.400 0.019 0.000 0.976 335 E CB 0.000 29.748 29.700 0.080 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440