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 2q2q_1_B DATA FIRST_RESID 2 DATA SEQUENCE TLKGKTALVT GSTSGIGLGI AQVLARAGAN IVLNGFGDPA PALAEIARHG DATA SEQUENCE VKAVHHPADL SDVAQIEALF ALAEREFGGV DILVNNAGIQ HVAPVEQFPL DATA SEQUENCE ESWDKIIALN LSAVFHGTRL ALPGMRARNW GRIINIASVH GLVGSTGKAA DATA SEQUENCE YVAAKHGVVG LTKVVGLETA TSNVTCNAIC PGWVLTPLVQ KQIDDRAXXX DATA SEQUENCE GDPLQAQHDL LAEKQPSLAF VTPEHLGELV LFLCSEAGSQ VRGAAWNVDG DATA SEQUENCE GWLAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.646 174.700 -0.090 0.000 1.109 2 T CA 0.000 62.065 62.100 -0.058 0.000 1.349 2 T CB 0.000 68.850 68.868 -0.030 0.000 0.612 3 L N 1.590 122.761 121.223 -0.086 0.000 2.769 3 L HA 0.410 4.750 4.340 -0.000 0.000 0.240 3 L C 0.642 177.433 176.870 -0.131 0.000 1.163 3 L CA -0.111 54.658 54.840 -0.118 0.000 0.962 3 L CB 0.231 42.243 42.059 -0.078 0.000 1.258 3 L HN 0.115 nan 8.230 nan 0.000 0.513 4 K N 1.189 121.522 120.400 -0.110 0.000 2.511 4 K HA 0.103 4.422 4.320 -0.000 0.000 0.280 4 K C 1.125 177.646 176.600 -0.132 0.000 1.008 4 K CA 1.170 57.395 56.287 -0.103 0.000 1.050 4 K CB 0.317 32.772 32.500 -0.075 0.000 0.889 4 K HN 0.270 nan 8.250 nan 0.000 0.484 5 G N 2.878 111.603 108.800 -0.126 0.000 2.175 5 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.244 5 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.244 5 G C -0.414 174.391 174.900 -0.158 0.000 0.982 5 G CA -0.040 44.982 45.100 -0.131 0.000 0.641 5 G HN 0.531 nan 8.290 nan 0.000 0.527 6 K N 0.944 121.236 120.400 -0.180 0.000 2.156 6 K HA 0.704 5.024 4.320 -0.000 0.000 0.254 6 K C -0.258 176.235 176.600 -0.178 0.000 0.950 6 K CA -0.326 55.861 56.287 -0.167 0.000 0.849 6 K CB 1.549 33.947 32.500 -0.169 0.000 1.100 6 K HN 0.106 nan 8.250 nan 0.000 0.434 7 T N 0.986 115.453 114.554 -0.145 0.000 2.771 7 T HA 0.560 4.910 4.350 -0.000 0.000 0.281 7 T C -0.497 174.137 174.700 -0.110 0.000 0.982 7 T CA -0.659 61.299 62.100 -0.237 0.000 0.978 7 T CB 1.353 70.095 68.868 -0.211 0.000 0.930 7 T HN 0.549 nan 8.240 nan 0.000 0.447 8 A N 3.564 126.302 122.820 -0.136 0.000 2.304 8 A HA 0.784 5.104 4.320 -0.000 0.000 0.323 8 A C -0.667 176.877 177.584 -0.067 0.000 1.195 8 A CA -0.719 51.280 52.037 -0.064 0.000 0.826 8 A CB 0.650 19.621 19.000 -0.048 0.000 1.184 8 A HN 0.876 nan 8.150 nan 0.000 0.496 9 L N 3.835 125.024 121.223 -0.056 0.000 2.298 9 L HA 0.627 4.967 4.340 -0.000 0.000 0.284 9 L C -1.321 175.508 176.870 -0.068 0.000 1.013 9 L CA -0.569 54.212 54.840 -0.099 0.000 0.824 9 L CB 1.435 43.364 42.059 -0.215 0.000 1.221 9 L HN 0.445 nan 8.230 nan 0.000 0.418 10 V N 3.122 123.003 119.914 -0.055 0.000 2.384 10 V HA 0.391 4.510 4.120 -0.000 0.000 0.287 10 V C 0.442 176.512 176.094 -0.040 0.000 1.020 10 V CA -0.580 61.701 62.300 -0.032 0.000 0.850 10 V CB 1.672 33.487 31.823 -0.013 0.000 0.987 10 V HN 0.827 nan 8.190 nan 0.000 0.436 11 T N 0.779 115.312 114.554 -0.034 0.000 2.910 11 T HA 0.546 4.896 4.350 -0.000 0.000 0.293 11 T C 0.934 175.623 174.700 -0.019 0.000 1.015 11 T CA 0.373 62.449 62.100 -0.040 0.000 1.094 11 T CB 1.317 70.172 68.868 -0.021 0.000 0.968 11 T HN 2.030 nan 8.240 nan 0.000 0.521 12 G N 1.371 110.154 108.800 -0.029 0.000 2.289 12 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.280 12 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.280 12 G C 0.327 175.240 174.900 0.021 0.000 1.089 12 G CA 0.271 45.371 45.100 -0.001 0.000 0.939 12 G HN 1.846 nan 8.290 nan 0.000 0.499 13 S N -2.004 113.711 115.700 0.025 0.000 2.952 13 S HA 0.312 4.782 4.470 -0.000 0.000 0.251 13 S C 1.531 176.162 174.600 0.052 0.000 1.021 13 S CA 0.951 59.171 58.200 0.034 0.000 1.067 13 S CB 0.330 63.545 63.200 0.024 0.000 1.002 13 S HN 1.076 nan 8.310 nan 0.000 0.574 14 T N -0.237 114.353 114.554 0.060 0.000 3.113 14 T HA 0.318 4.667 4.350 -0.000 0.000 0.256 14 T C 0.823 175.541 174.700 0.029 0.000 1.131 14 T CA 0.570 62.695 62.100 0.042 0.000 1.074 14 T CB -0.381 68.511 68.868 0.040 0.000 0.944 14 T HN 0.843 nan 8.240 nan 0.000 0.516 15 S N -1.397 114.325 115.700 0.036 0.000 2.655 15 S HA 0.613 5.083 4.470 -0.000 0.000 0.266 15 S C 0.485 175.104 174.600 0.032 0.000 1.149 15 S CA -0.278 57.941 58.200 0.031 0.000 0.818 15 S CB 0.994 64.215 63.200 0.035 0.000 1.130 15 S HN 1.282 nan 8.310 nan 0.000 0.476 16 G N 1.350 110.165 108.800 0.025 0.000 2.594 16 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.297 16 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.297 16 G C 0.809 175.723 174.900 0.023 0.000 1.273 16 G CA 0.498 45.612 45.100 0.022 0.000 0.974 16 G HN 1.412 nan 8.290 nan 0.000 0.552 17 I N 1.225 121.813 120.570 0.030 0.000 2.091 17 I HA -0.238 3.932 4.170 -0.000 0.000 0.240 17 I C 3.167 179.301 176.117 0.028 0.000 1.046 17 I CA 2.453 63.772 61.300 0.032 0.000 1.306 17 I CB -0.911 37.115 38.000 0.043 0.000 1.018 17 I HN 0.695 nan 8.210 nan 0.000 0.404 18 G N 0.618 109.436 108.800 0.029 0.000 2.440 18 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 18 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 18 G C 1.621 176.533 174.900 0.019 0.000 1.154 18 G CA 0.731 45.845 45.100 0.023 0.000 0.767 18 G HN 0.251 nan 8.290 nan 0.000 0.552 19 L N 1.674 122.911 121.223 0.024 0.000 2.012 19 L HA 0.093 4.433 4.340 -0.000 0.000 0.210 19 L C 2.840 179.720 176.870 0.017 0.000 1.073 19 L CA 2.434 57.287 54.840 0.023 0.000 0.748 19 L CB -1.117 40.958 42.059 0.026 0.000 0.891 19 L HN 0.179 nan 8.230 nan 0.000 0.431 20 G N -0.414 108.395 108.800 0.015 0.000 2.446 20 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 20 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 20 G C 1.655 176.559 174.900 0.008 0.000 1.168 20 G CA 1.244 46.350 45.100 0.011 0.000 0.771 20 G HN 0.483 nan 8.290 nan 0.000 0.551 21 I N 1.310 121.887 120.570 0.012 0.000 2.252 21 I HA -0.124 4.046 4.170 -0.000 0.000 0.245 21 I C 3.293 179.405 176.117 -0.008 0.000 1.102 21 I CA 0.867 62.173 61.300 0.011 0.000 1.385 21 I CB -0.219 37.792 38.000 0.018 0.000 1.064 21 I HN 0.239 nan 8.210 nan 0.000 0.414 22 A N 0.133 122.947 122.820 -0.010 0.000 1.940 22 A HA -0.288 4.032 4.320 -0.000 0.000 0.219 22 A C 2.262 179.812 177.584 -0.056 0.000 1.176 22 A CA 1.735 53.758 52.037 -0.024 0.000 0.631 22 A CB -0.649 18.349 19.000 -0.003 0.000 0.814 22 A HN 0.457 nan 8.150 nan 0.000 0.446 23 Q N -0.734 119.034 119.800 -0.053 0.000 2.061 23 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 23 Q C 2.158 178.028 176.000 -0.217 0.000 0.984 23 Q CA 1.864 57.593 55.803 -0.124 0.000 0.846 23 Q CB -0.302 28.418 28.738 -0.029 0.000 0.902 23 Q HN 0.491 nan 8.270 nan 0.000 0.421 24 V N 0.520 120.369 119.914 -0.108 0.000 2.343 24 V HA -0.235 3.884 4.120 -0.000 0.000 0.247 24 V C 2.067 178.102 176.094 -0.099 0.000 1.051 24 V CA 1.130 63.376 62.300 -0.089 0.000 1.036 24 V CB -0.380 31.435 31.823 -0.014 0.000 0.654 24 V HN 0.323 nan 8.190 nan 0.000 0.451 25 L N 0.319 121.496 121.223 -0.077 0.000 2.046 25 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 25 L C 2.643 179.449 176.870 -0.105 0.000 1.077 25 L CA 2.219 57.019 54.840 -0.068 0.000 0.747 25 L CB -1.690 40.342 42.059 -0.045 0.000 0.896 25 L HN 0.312 nan 8.230 nan 0.000 0.432 26 A N -0.549 122.182 122.820 -0.148 0.000 1.865 26 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 26 A C 2.527 179.999 177.584 -0.188 0.000 1.191 26 A CA 1.956 53.897 52.037 -0.159 0.000 0.623 26 A CB -0.654 18.251 19.000 -0.158 0.000 0.826 26 A HN 0.374 nan 8.150 nan 0.000 0.444 27 R N -0.195 120.077 120.500 -0.380 0.000 2.117 27 R HA -0.160 4.180 4.340 -0.000 0.000 0.243 27 R C 2.063 178.322 176.300 -0.067 0.000 1.143 27 R CA 1.581 57.553 56.100 -0.213 0.000 0.968 27 R CB -0.429 29.724 30.300 -0.245 0.000 0.863 27 R HN 0.458 nan 8.270 nan 0.000 0.444 28 A N -0.627 122.149 122.820 -0.073 0.000 2.168 28 A HA 0.120 4.440 4.320 -0.000 0.000 0.215 28 A C 1.410 178.966 177.584 -0.047 0.000 1.152 28 A CA 1.163 53.176 52.037 -0.041 0.000 0.716 28 A CB -0.091 18.891 19.000 -0.031 0.000 0.794 28 A HN 0.615 nan 8.150 nan 0.000 0.465 29 G N -2.655 106.111 108.800 -0.057 0.000 2.154 29 G HA2 0.201 4.160 3.960 -0.000 0.000 0.186 29 G HA3 0.201 4.160 3.960 -0.000 0.000 0.186 29 G C 0.279 175.128 174.900 -0.086 0.000 1.000 29 G CA 0.068 45.135 45.100 -0.056 0.000 0.664 29 G HN 1.449 nan 8.290 nan 0.000 0.513 30 A N 0.251 123.012 122.820 -0.098 0.000 2.388 30 A HA 0.623 4.943 4.320 -0.000 0.000 0.257 30 A C 0.546 178.025 177.584 -0.174 0.000 1.095 30 A CA -0.247 51.709 52.037 -0.135 0.000 0.791 30 A CB 0.297 19.230 19.000 -0.111 0.000 1.029 30 A HN 0.321 nan 8.150 nan 0.000 0.489 31 N N 0.857 119.382 118.700 -0.292 0.000 2.508 31 N HA 0.288 5.028 4.740 -0.000 0.000 0.264 31 N C -0.477 174.780 175.510 -0.422 0.000 1.216 31 N CA 0.173 52.947 53.050 -0.460 0.000 0.943 31 N CB 0.712 38.608 38.487 -0.985 0.000 1.113 31 N HN 0.425 nan 8.380 nan 0.000 0.447 32 I N 1.507 121.931 120.570 -0.242 0.000 2.509 32 I HA 0.279 4.449 4.170 -0.000 0.000 0.293 32 I C -0.236 175.938 176.117 0.095 0.000 1.020 32 I CA -0.813 60.443 61.300 -0.073 0.000 1.088 32 I CB 1.652 39.643 38.000 -0.016 0.000 1.267 32 I HN 0.027 nan 8.210 nan 0.000 0.430 33 V N 6.712 126.670 119.914 0.072 0.000 2.328 33 V HA 0.412 4.532 4.120 -0.000 0.000 0.278 33 V C 0.363 176.464 176.094 0.012 0.000 1.021 33 V CA -0.520 61.830 62.300 0.085 0.000 0.838 33 V CB 1.454 33.283 31.823 0.010 0.000 0.999 33 V HN 0.462 nan 8.190 nan 0.000 0.447 34 L N 4.145 125.400 121.223 0.053 0.000 2.416 34 L HA 0.622 4.961 4.340 -0.000 0.000 0.262 34 L C 0.034 176.899 176.870 -0.009 0.000 1.093 34 L CA -0.265 54.616 54.840 0.069 0.000 0.801 34 L CB 1.480 43.639 42.059 0.167 0.000 1.191 34 L HN 0.784 nan 8.230 nan 0.000 0.459 35 N N 0.037 118.740 118.700 0.005 0.000 2.446 35 N HA 0.736 5.476 4.740 -0.000 0.000 0.272 35 N C -0.952 174.529 175.510 -0.049 0.000 1.127 35 N CA 0.130 53.087 53.050 -0.154 0.000 0.896 35 N CB 2.217 40.608 38.487 -0.160 0.000 1.658 35 N HN 0.850 nan 8.380 nan 0.000 0.483 36 G N 0.332 109.069 108.800 -0.105 0.000 2.356 36 G HA2 0.217 4.177 3.960 -0.000 0.000 0.300 36 G HA3 0.217 4.177 3.960 -0.000 0.000 0.300 36 G C -1.665 173.141 174.900 -0.156 0.000 1.331 36 G CA -1.008 43.984 45.100 -0.180 0.000 0.905 36 G HN 0.333 nan 8.290 nan 0.000 0.587 37 F N 0.933 120.954 119.950 0.119 0.000 2.378 37 F HA 0.688 5.215 4.527 -0.001 0.000 0.319 37 F C 1.321 177.159 175.800 0.063 0.000 1.155 37 F CA 0.952 59.004 58.000 0.087 0.000 1.157 37 F CB 0.986 40.020 39.000 0.055 0.000 1.252 37 F HN 1.790 nan 8.300 nan 0.000 0.550 38 G N 0.691 109.637 108.800 0.243 0.000 2.710 38 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.668 38 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.668 38 G C -1.231 173.680 174.900 0.019 0.000 1.320 38 G CA -0.877 44.288 45.100 0.108 0.000 0.860 38 G HN 0.808 nan 8.290 nan 0.000 0.538 39 D N 1.017 121.405 120.400 -0.020 0.000 2.382 39 D HA 0.305 4.944 4.640 -0.000 0.000 0.259 39 D C -0.118 176.084 176.300 -0.165 0.000 1.224 39 D CA -1.054 52.902 54.000 -0.073 0.000 0.894 39 D CB 1.217 41.991 40.800 -0.044 0.000 1.127 39 D HN 0.141 nan 8.370 nan 0.000 0.487 40 P HA 0.011 nan 4.420 nan 0.000 0.231 40 P C 1.056 178.210 177.300 -0.243 0.000 1.168 40 P CA 0.287 63.070 63.100 -0.529 0.000 0.779 40 P CB 0.226 31.298 31.700 -1.046 0.000 0.844 41 A N 1.812 124.545 122.820 -0.145 0.000 1.869 41 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 41 A C 0.050 177.604 177.584 -0.050 0.000 1.203 41 A CA 2.298 54.291 52.037 -0.074 0.000 0.638 41 A CB -2.279 16.691 19.000 -0.051 0.000 0.831 41 A HN 0.201 nan 8.150 nan 0.000 0.450 42 P HA -0.184 nan 4.420 nan 0.000 0.214 42 P C 1.799 179.091 177.300 -0.014 0.000 1.163 42 P CA 2.229 65.315 63.100 -0.024 0.000 0.889 42 P CB -0.231 31.457 31.700 -0.020 0.000 0.790 43 A N -1.034 121.772 122.820 -0.022 0.000 1.933 43 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 43 A C 2.251 179.846 177.584 0.019 0.000 1.175 43 A CA 1.469 53.508 52.037 0.003 0.000 0.628 43 A CB -1.631 17.372 19.000 0.006 0.000 0.814 43 A HN 0.121 nan 8.150 nan 0.000 0.444 44 L N -1.032 120.193 121.223 0.003 0.000 2.093 44 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 44 L C 3.065 179.954 176.870 0.031 0.000 1.085 44 L CA 0.905 55.761 54.840 0.028 0.000 0.755 44 L CB -0.457 41.612 42.059 0.017 0.000 0.904 44 L HN 0.428 nan 8.230 nan 0.000 0.435 45 A N -0.381 122.448 122.820 0.014 0.000 1.930 45 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 45 A C 2.188 179.784 177.584 0.020 0.000 1.175 45 A CA 1.285 53.329 52.037 0.012 0.000 0.627 45 A CB -0.307 18.693 19.000 -0.002 0.000 0.815 45 A HN 0.351 nan 8.150 nan 0.000 0.443 46 E N -0.104 120.116 120.200 0.034 0.000 2.110 46 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 46 E C 1.950 178.638 176.600 0.147 0.000 0.988 46 E CA 1.050 57.489 56.400 0.064 0.000 0.804 46 E CB -0.270 29.472 29.700 0.070 0.000 0.745 46 E HN 0.577 nan 8.360 nan 0.000 0.458 47 I N 0.887 121.534 120.570 0.129 0.000 2.277 47 I HA -0.119 4.050 4.170 -0.000 0.000 0.243 47 I C 2.525 178.734 176.117 0.152 0.000 1.094 47 I CA 0.832 62.231 61.300 0.165 0.000 1.393 47 I CB -1.579 36.477 38.000 0.094 0.000 1.078 47 I HN -0.076 nan 8.210 nan 0.000 0.417 48 A N 1.965 124.835 122.820 0.084 0.000 1.940 48 A HA -0.233 4.086 4.320 -0.000 0.000 0.219 48 A C 2.363 179.965 177.584 0.029 0.000 1.176 48 A CA 1.935 54.007 52.037 0.058 0.000 0.631 48 A CB -0.808 18.215 19.000 0.039 0.000 0.814 48 A HN 0.570 nan 8.150 nan 0.000 0.446 49 R N -1.333 119.152 120.500 -0.025 0.000 2.285 49 R HA -0.102 4.238 4.340 -0.000 0.000 0.213 49 R C 0.976 177.169 176.300 -0.178 0.000 1.068 49 R CA 1.457 57.491 56.100 -0.110 0.000 1.004 49 R CB -0.655 29.551 30.300 -0.157 0.000 0.873 49 R HN 0.623 nan 8.270 nan 0.000 0.467 50 H N 0.616 119.689 119.070 0.005 0.000 2.539 50 H HA 0.128 4.684 4.556 -0.001 0.000 0.267 50 H C 0.710 176.038 175.328 -0.001 0.000 0.982 50 H CA 0.760 56.809 56.048 0.002 0.000 1.146 50 H CB 0.532 30.294 29.762 0.001 0.000 1.382 50 H HN 0.577 nan 8.280 nan 0.000 0.577 51 G N 1.291 110.139 108.800 0.081 0.000 2.298 51 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.287 51 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.287 51 G C -0.281 174.648 174.900 0.049 0.000 1.075 51 G CA 0.441 45.570 45.100 0.049 0.000 0.960 51 G HN 0.286 nan 8.290 nan 0.000 0.502 52 V N 0.289 120.237 119.914 0.058 0.000 2.962 52 V HA 0.610 4.729 4.120 -0.000 0.000 0.313 52 V C 0.073 176.200 176.094 0.055 0.000 1.099 52 V CA -1.301 61.019 62.300 0.033 0.000 0.971 52 V CB 2.063 33.895 31.823 0.016 0.000 1.028 52 V HN 0.322 nan 8.190 nan 0.000 0.430 53 K N 2.793 123.233 120.400 0.067 0.000 2.249 53 K HA 0.744 5.063 4.320 -0.000 0.000 0.280 53 K C -0.344 176.385 176.600 0.215 0.000 1.033 53 K CA -0.103 56.287 56.287 0.172 0.000 0.946 53 K CB 1.665 34.350 32.500 0.308 0.000 1.005 53 K HN 0.755 nan 8.250 nan 0.000 0.469 54 A N 1.841 124.790 122.820 0.216 0.000 2.454 54 A HA 0.709 5.028 4.320 -0.000 0.000 0.302 54 A C -0.608 177.100 177.584 0.206 0.000 1.079 54 A CA -0.737 51.434 52.037 0.224 0.000 0.731 54 A CB 1.393 20.471 19.000 0.131 0.000 1.299 54 A HN 0.468 nan 8.150 nan 0.000 0.413 55 V N -0.836 119.201 119.914 0.206 0.000 3.130 55 V HA 0.772 4.892 4.120 -0.000 0.000 0.310 55 V C -0.593 175.593 176.094 0.153 0.000 1.158 55 V CA -0.696 61.676 62.300 0.120 0.000 1.029 55 V CB 1.829 33.661 31.823 0.016 0.000 1.057 55 V HN 1.196 nan 8.190 nan 0.000 0.436 56 H N 1.671 120.755 119.070 0.024 0.000 2.768 56 H HA 0.591 5.146 4.556 -0.001 0.000 0.371 56 H C -2.019 173.326 175.328 0.029 0.000 1.151 56 H CA -0.410 55.648 56.048 0.017 0.000 1.165 56 H CB 2.298 32.057 29.762 -0.004 0.000 1.722 56 H HN 1.045 nan 8.280 nan 0.000 0.543 57 H N 5.016 123.589 119.070 -0.829 0.000 2.679 57 H HA 0.242 4.798 4.556 -0.001 0.000 0.360 57 H C -2.526 172.309 175.328 -0.821 0.000 1.105 57 H CA -2.028 53.647 56.048 -0.621 0.000 1.196 57 H CB 3.039 32.602 29.762 -0.331 0.000 1.636 57 H HN 0.456 nan 8.280 nan 0.000 0.531 58 P HA 0.151 nan 4.420 nan 0.000 0.254 58 P C -0.131 177.051 177.300 -0.196 0.000 1.494 58 P CA -0.193 62.709 63.100 -0.330 0.000 0.961 58 P CB -0.304 31.349 31.700 -0.077 0.000 1.493 59 A N 1.073 123.944 122.820 0.085 0.000 2.580 59 A HA -0.043 4.277 4.320 -0.000 0.000 0.244 59 A C 0.404 177.927 177.584 -0.102 0.000 1.045 59 A CA 0.384 52.495 52.037 0.122 0.000 0.761 59 A CB -0.518 18.559 19.000 0.127 0.000 0.962 59 A HN 0.123 nan 8.150 nan 0.000 0.512 60 D N 2.608 123.030 120.400 0.036 0.000 2.339 60 D HA 0.177 4.817 4.640 -0.000 0.000 0.256 60 D C 0.827 177.184 176.300 0.094 0.000 1.214 60 D CA -0.105 53.986 54.000 0.152 0.000 0.877 60 D CB 0.420 41.445 40.800 0.375 0.000 1.111 60 D HN 0.448 nan 8.370 nan 0.000 0.478 61 L N 2.891 124.152 121.223 0.063 0.000 2.610 61 L HA -0.058 4.282 4.340 -0.000 0.000 0.232 61 L C 1.828 178.746 176.870 0.081 0.000 1.149 61 L CA 0.381 55.254 54.840 0.055 0.000 0.872 61 L CB -0.334 41.745 42.059 0.034 0.000 0.992 61 L HN 0.379 nan 8.230 nan 0.000 0.447 62 S N -2.976 112.785 115.700 0.101 0.000 2.575 62 S HA 0.004 4.474 4.470 -0.000 0.000 0.215 62 S C 0.524 175.157 174.600 0.055 0.000 0.966 62 S CA -0.402 57.850 58.200 0.087 0.000 0.911 62 S CB -0.030 63.228 63.200 0.097 0.000 0.780 62 S HN 0.268 nan 8.310 nan 0.000 0.514 63 D N 1.300 121.724 120.400 0.040 0.000 2.414 63 D HA 0.319 4.959 4.640 -0.000 0.000 0.232 63 D C 1.185 177.454 176.300 -0.052 0.000 1.070 63 D CA -0.487 53.519 54.000 0.010 0.000 0.839 63 D CB 1.873 42.699 40.800 0.043 0.000 1.079 63 D HN -0.047 nan 8.370 nan 0.000 0.521 64 V N 4.278 124.114 119.914 -0.130 0.000 2.282 64 V HA -0.294 3.826 4.120 -0.000 0.000 0.249 64 V C 2.585 178.591 176.094 -0.147 0.000 1.057 64 V CA 2.382 64.524 62.300 -0.263 0.000 1.032 64 V CB -0.882 30.717 31.823 -0.373 0.000 0.645 64 V HN 0.719 nan 8.190 nan 0.000 0.447 65 A N -0.774 121.998 122.820 -0.079 0.000 1.892 65 A HA -0.353 3.966 4.320 -0.000 0.000 0.218 65 A C 2.185 179.753 177.584 -0.027 0.000 1.188 65 A CA 2.385 54.397 52.037 -0.042 0.000 0.631 65 A CB -0.621 18.370 19.000 -0.016 0.000 0.822 65 A HN 0.655 nan 8.150 nan 0.000 0.447 66 Q N -0.774 119.025 119.800 -0.002 0.000 2.224 66 Q HA -0.062 4.278 4.340 -0.000 0.000 0.203 66 Q C 2.008 177.991 176.000 -0.028 0.000 0.970 66 Q CA 1.237 57.057 55.803 0.029 0.000 0.865 66 Q CB -0.286 28.501 28.738 0.082 0.000 0.922 66 Q HN 0.791 nan 8.270 nan 0.000 0.445 67 I N 0.628 121.185 120.570 -0.023 0.000 2.252 67 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 67 I C 1.898 178.052 176.117 0.062 0.000 1.102 67 I CA 1.229 62.543 61.300 0.023 0.000 1.385 67 I CB -0.299 37.716 38.000 0.026 0.000 1.064 67 I HN 0.220 nan 8.210 nan 0.000 0.414 68 E N 1.264 121.456 120.200 -0.014 0.000 2.106 68 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 68 E C 2.391 178.976 176.600 -0.025 0.000 0.984 68 E CA 1.129 57.525 56.400 -0.006 0.000 0.806 68 E CB -0.180 29.491 29.700 -0.049 0.000 0.750 68 E HN 0.493 nan 8.360 nan 0.000 0.458 69 A N 1.777 124.540 122.820 -0.096 0.000 1.892 69 A HA -0.228 4.091 4.320 -0.000 0.000 0.218 69 A C 2.246 179.541 177.584 -0.483 0.000 1.188 69 A CA 1.602 53.513 52.037 -0.210 0.000 0.631 69 A CB -0.708 18.195 19.000 -0.161 0.000 0.822 69 A HN 0.277 nan 8.150 nan 0.000 0.447 70 L N -1.559 119.301 121.223 -0.605 0.000 2.017 70 L HA -0.077 4.262 4.340 -0.000 0.000 0.208 70 L C 2.177 178.811 176.870 -0.393 0.000 1.073 70 L CA 2.107 56.555 54.840 -0.653 0.000 0.745 70 L CB -0.904 40.896 42.059 -0.432 0.000 0.894 70 L HN 0.302 nan 8.230 nan 0.000 0.432 71 F N 0.194 120.024 119.950 -0.201 0.000 2.216 71 F HA -0.094 4.433 4.527 -0.001 0.000 0.300 71 F C 2.507 178.244 175.800 -0.104 0.000 1.085 71 F CA 1.264 59.192 58.000 -0.121 0.000 1.326 71 F CB -1.041 37.901 39.000 -0.097 0.000 1.027 71 F HN 0.247 nan 8.300 nan 0.000 0.497 72 A N 0.371 123.204 122.820 0.021 0.000 1.877 72 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 72 A C 2.280 179.832 177.584 -0.053 0.000 1.186 72 A CA 1.399 53.427 52.037 -0.015 0.000 0.620 72 A CB -1.125 17.858 19.000 -0.029 0.000 0.822 72 A HN 0.394 nan 8.150 nan 0.000 0.443 73 L N -0.512 120.647 121.223 -0.106 0.000 1.991 73 L HA -0.335 4.004 4.340 -0.000 0.000 0.221 73 L C 2.875 179.676 176.870 -0.115 0.000 1.079 73 L CA 2.303 57.080 54.840 -0.105 0.000 0.778 73 L CB -0.672 41.322 42.059 -0.107 0.000 0.893 73 L HN 0.454 nan 8.230 nan 0.000 0.437 74 A N -0.955 121.803 122.820 -0.103 0.000 1.940 74 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 74 A C 2.083 179.687 177.584 0.033 0.000 1.176 74 A CA 1.823 53.855 52.037 -0.008 0.000 0.631 74 A CB -0.553 18.420 19.000 -0.045 0.000 0.814 74 A HN 0.575 nan 8.150 nan 0.000 0.446 75 E N -0.543 119.669 120.200 0.021 0.000 2.051 75 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 75 E C 2.236 178.831 176.600 -0.008 0.000 0.991 75 E CA 1.527 57.948 56.400 0.036 0.000 0.799 75 E CB -0.227 29.495 29.700 0.037 0.000 0.748 75 E HN 0.801 nan 8.360 nan 0.000 0.449 76 R N 0.260 120.728 120.500 -0.053 0.000 2.280 76 R HA 0.011 4.351 4.340 -0.000 0.000 0.195 76 R C 1.425 177.639 176.300 -0.143 0.000 0.935 76 R CA 0.509 56.565 56.100 -0.072 0.000 1.033 76 R CB 0.270 30.536 30.300 -0.057 0.000 0.964 76 R HN -0.097 nan 8.270 nan 0.000 0.489 77 E N -0.107 119.937 120.200 -0.261 0.000 2.166 77 E HA 0.021 4.370 4.350 -0.000 0.000 0.192 77 E C 0.612 176.886 176.600 -0.544 0.000 0.967 77 E CA 0.892 56.968 56.400 -0.541 0.000 0.840 77 E CB 0.181 29.270 29.700 -1.018 0.000 0.795 77 E HN 0.326 nan 8.360 nan 0.000 0.470 78 F N -1.290 118.654 119.950 -0.010 0.000 2.831 78 F HA 0.335 4.862 4.527 -0.000 0.000 0.334 78 F C 1.436 177.235 175.800 -0.002 0.000 1.071 78 F CA 0.389 58.385 58.000 -0.008 0.000 1.172 78 F CB 0.787 39.779 39.000 -0.013 0.000 1.054 78 F HN 0.092 nan 8.300 nan 0.000 0.572 79 G N 0.421 109.306 108.800 0.141 0.000 2.159 79 G HA2 0.155 4.115 3.960 -0.000 0.000 0.256 79 G HA3 0.155 4.115 3.960 -0.000 0.000 0.256 79 G C 0.671 175.636 174.900 0.107 0.000 0.977 79 G CA 0.192 45.352 45.100 0.100 0.000 0.652 79 G HN 1.217 nan 8.290 nan 0.000 0.531 80 G N -2.777 106.108 108.800 0.141 0.000 2.354 80 G HA2 0.408 4.367 3.960 -0.000 0.000 0.582 80 G HA3 0.408 4.367 3.960 -0.000 0.000 0.582 80 G C -0.745 174.240 174.900 0.141 0.000 1.316 80 G CA 0.033 45.215 45.100 0.137 0.000 0.995 80 G HN 1.423 nan 8.290 nan 0.000 0.573 81 V N 1.357 121.361 119.914 0.150 0.000 2.370 81 V HA 0.402 4.522 4.120 -0.000 0.000 0.279 81 V C 0.354 176.523 176.094 0.124 0.000 1.029 81 V CA -0.161 62.214 62.300 0.124 0.000 0.870 81 V CB 1.560 33.484 31.823 0.168 0.000 0.984 81 V HN 0.746 nan 8.190 nan 0.000 0.451 82 D N 3.524 123.998 120.400 0.124 0.000 2.216 82 D HA 0.163 4.803 4.640 -0.000 0.000 0.208 82 D C 0.443 176.870 176.300 0.212 0.000 0.960 82 D CA 1.207 55.339 54.000 0.220 0.000 0.861 82 D CB 0.708 41.663 40.800 0.258 0.000 0.985 82 D HN 0.432 nan 8.370 nan 0.000 0.493 83 I N 1.542 122.196 120.570 0.141 0.000 2.410 83 I HA 0.175 4.345 4.170 -0.000 0.000 0.286 83 I C -1.061 175.080 176.117 0.041 0.000 1.009 83 I CA -0.882 60.468 61.300 0.084 0.000 1.111 83 I CB 2.377 40.436 38.000 0.098 0.000 1.262 83 I HN -0.206 nan 8.210 nan 0.000 0.443 84 L N 8.716 129.954 121.223 0.026 0.000 2.287 84 L HA 0.572 4.912 4.340 -0.000 0.000 0.287 84 L C -0.806 176.073 176.870 0.014 0.000 1.022 84 L CA -0.405 54.461 54.840 0.044 0.000 0.814 84 L CB 1.576 43.690 42.059 0.092 0.000 1.217 84 L HN 0.307 nan 8.230 nan 0.000 0.420 85 V N 5.628 125.548 119.914 0.009 0.000 2.304 85 V HA 0.398 4.518 4.120 -0.000 0.000 0.278 85 V C -0.157 175.942 176.094 0.009 0.000 1.018 85 V CA -0.770 61.530 62.300 0.001 0.000 0.814 85 V CB 0.958 32.780 31.823 -0.002 0.000 1.021 85 V HN 0.697 nan 8.190 nan 0.000 0.440 86 N N 4.365 123.071 118.700 0.010 0.000 2.421 86 N HA 0.115 4.855 4.740 -0.000 0.000 0.260 86 N C -0.348 175.165 175.510 0.004 0.000 1.173 86 N CA 0.133 53.192 53.050 0.016 0.000 0.960 86 N CB 0.592 39.087 38.487 0.014 0.000 1.273 86 N HN 0.696 nan 8.380 nan 0.000 0.497 87 N N 1.132 119.838 118.700 0.010 0.000 2.442 87 N HA 0.517 5.256 4.740 -0.000 0.000 0.274 87 N C -1.679 173.845 175.510 0.023 0.000 1.002 87 N CA -0.615 52.443 53.050 0.014 0.000 0.910 87 N CB 1.165 39.662 38.487 0.016 0.000 1.244 87 N HN 0.413 nan 8.380 nan 0.000 0.492 88 A N 2.188 125.026 122.820 0.030 0.000 2.374 88 A HA 0.726 5.046 4.320 -0.000 0.000 0.305 88 A C -0.100 177.537 177.584 0.088 0.000 1.053 88 A CA -0.728 51.340 52.037 0.051 0.000 0.726 88 A CB 1.148 20.173 19.000 0.041 0.000 1.229 88 A HN 0.662 nan 8.150 nan 0.000 0.431 89 G N 0.977 109.842 108.800 0.108 0.000 2.607 89 G HA2 0.541 4.501 3.960 -0.000 0.000 0.332 89 G HA3 0.541 4.501 3.960 -0.000 0.000 0.332 89 G C -1.067 173.926 174.900 0.155 0.000 1.046 89 G CA -0.100 45.080 45.100 0.135 0.000 1.099 89 G HN 0.815 nan 8.290 nan 0.000 0.451 90 I N 0.905 121.592 120.570 0.195 0.000 2.667 90 I HA 0.425 4.595 4.170 -0.000 0.000 0.288 90 I C -1.167 175.108 176.117 0.263 0.000 1.267 90 I CA -0.577 60.839 61.300 0.193 0.000 1.055 90 I CB 2.399 40.497 38.000 0.163 0.000 1.294 90 I HN 0.389 nan 8.210 nan 0.000 0.429 91 Q N 6.285 126.181 119.800 0.159 0.000 2.365 91 Q HA 0.556 4.895 4.340 -0.000 0.000 0.269 91 Q C -1.790 174.299 176.000 0.148 0.000 1.061 91 Q CA -0.443 55.405 55.803 0.075 0.000 0.816 91 Q CB 1.330 29.961 28.738 -0.178 0.000 1.325 91 Q HN 0.676 nan 8.270 nan 0.000 0.446 92 H N 2.486 121.620 119.070 0.106 0.000 2.865 92 H HA 0.584 5.140 4.556 -0.000 0.000 0.362 92 H C -1.613 173.745 175.328 0.049 0.000 1.114 92 H CA -0.525 55.539 56.048 0.027 0.000 1.208 92 H CB 1.521 31.241 29.762 -0.069 0.000 1.727 92 H HN 0.478 nan 8.280 nan 0.000 0.534 93 V N 3.576 123.180 119.914 -0.517 0.000 2.409 93 V HA 0.736 4.856 4.120 -0.000 0.000 0.291 93 V C -0.253 175.702 176.094 -0.231 0.000 1.020 93 V CA -0.263 61.930 62.300 -0.178 0.000 0.848 93 V CB 0.781 32.533 31.823 -0.119 0.000 0.990 93 V HN 0.890 nan 8.190 nan 0.000 0.430 94 A N 6.752 129.609 122.820 0.061 0.000 2.605 94 A HA 0.896 5.215 4.320 -0.000 0.000 0.294 94 A C -3.231 174.528 177.584 0.292 0.000 1.062 94 A CA -1.296 50.797 52.037 0.094 0.000 0.682 94 A CB 1.925 20.903 19.000 -0.037 0.000 1.278 94 A HN 0.536 nan 8.150 nan 0.000 0.410 95 P HA 0.148 nan 4.420 nan 0.000 0.269 95 P C 1.113 178.563 177.300 0.250 0.000 1.215 95 P CA -0.015 63.194 63.100 0.182 0.000 0.780 95 P CB 0.865 32.631 31.700 0.109 0.000 0.898 96 V N 2.165 122.193 119.914 0.190 0.000 2.407 96 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 96 V C 2.060 178.239 176.094 0.141 0.000 1.055 96 V CA 2.329 64.727 62.300 0.162 0.000 1.049 96 V CB -1.024 30.822 31.823 0.040 0.000 0.662 96 V HN 0.701 nan 8.190 nan 0.000 0.455 97 E N -0.654 119.602 120.200 0.093 0.000 2.478 97 E HA -0.204 4.146 4.350 -0.000 0.000 0.198 97 E C 1.410 178.061 176.600 0.085 0.000 1.046 97 E CA 0.999 57.436 56.400 0.062 0.000 0.870 97 E CB -0.084 29.636 29.700 0.033 0.000 0.818 97 E HN 0.753 nan 8.360 nan 0.000 0.527 98 Q N -0.256 119.624 119.800 0.132 0.000 2.118 98 Q HA 0.202 4.541 4.340 -0.000 0.000 0.219 98 Q C -0.849 175.233 176.000 0.136 0.000 0.794 98 Q CA -0.432 55.435 55.803 0.107 0.000 1.035 98 Q CB 0.456 29.241 28.738 0.080 0.000 1.177 98 Q HN 0.130 nan 8.270 nan 0.000 0.478 99 F N 3.622 123.620 119.950 0.079 0.000 2.471 99 F HA 0.213 4.740 4.527 -0.001 0.000 0.365 99 F C -1.953 173.896 175.800 0.082 0.000 1.095 99 F CA -2.070 56.005 58.000 0.125 0.000 1.174 99 F CB 0.760 39.855 39.000 0.159 0.000 1.105 99 F HN -0.036 nan 8.300 nan 0.000 0.535 100 P HA 0.076 nan 4.420 nan 0.000 0.271 100 P C 0.208 177.600 177.300 0.153 0.000 1.216 100 P CA -0.143 62.947 63.100 -0.015 0.000 0.776 100 P CB 0.855 32.431 31.700 -0.206 0.000 0.881 101 L N 1.374 122.676 121.223 0.131 0.000 2.179 101 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 101 L C 2.271 179.260 176.870 0.198 0.000 1.096 101 L CA 1.429 56.380 54.840 0.185 0.000 0.779 101 L CB -1.093 41.024 42.059 0.097 0.000 0.922 101 L HN 0.437 nan 8.230 nan 0.000 0.443 102 E N -0.012 120.250 120.200 0.104 0.000 2.160 102 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 102 E C 2.073 178.724 176.600 0.084 0.000 0.991 102 E CA 1.403 57.846 56.400 0.071 0.000 0.810 102 E CB 0.143 29.849 29.700 0.009 0.000 0.742 102 E HN 0.481 nan 8.360 nan 0.000 0.466 103 S N 0.203 115.950 115.700 0.078 0.000 2.362 103 S HA -0.102 4.368 4.470 -0.000 0.000 0.221 103 S C 1.288 176.090 174.600 0.336 0.000 1.032 103 S CA 0.576 58.827 58.200 0.086 0.000 0.973 103 S CB -0.490 62.547 63.200 -0.271 0.000 0.849 103 S HN 0.515 nan 8.310 nan 0.000 0.465 104 W N 3.106 124.608 121.300 0.337 0.000 2.318 104 W HA -0.217 4.443 4.660 -0.001 0.000 0.313 104 W C 1.009 177.593 176.519 0.109 0.000 1.221 104 W CA 1.911 59.378 57.345 0.204 0.000 1.266 104 W CB -0.537 28.994 29.460 0.118 0.000 1.150 104 W HN 0.274 nan 8.180 nan 0.000 0.496 105 D N 0.151 120.699 120.400 0.245 0.000 2.178 105 D HA -0.147 4.493 4.640 -0.000 0.000 0.202 105 D C 1.914 178.230 176.300 0.025 0.000 0.974 105 D CA 1.535 55.612 54.000 0.129 0.000 0.841 105 D CB -0.268 40.642 40.800 0.182 0.000 0.953 105 D HN 0.171 nan 8.370 nan 0.000 0.478 106 K N 0.040 120.466 120.400 0.045 0.000 2.186 106 K HA 0.132 4.452 4.320 -0.000 0.000 0.202 106 K C 2.074 178.683 176.600 0.014 0.000 1.052 106 K CA 0.196 56.509 56.287 0.043 0.000 0.965 106 K CB 0.098 32.635 32.500 0.062 0.000 0.746 106 K HN 0.020 nan 8.250 nan 0.000 0.457 107 I N 0.708 121.268 120.570 -0.016 0.000 2.202 107 I HA -0.259 3.910 4.170 -0.000 0.000 0.242 107 I C 1.668 177.683 176.117 -0.170 0.000 1.091 107 I CA 0.683 61.954 61.300 -0.048 0.000 1.368 107 I CB -0.176 37.823 38.000 -0.001 0.000 1.058 107 I HN 0.135 nan 8.210 nan 0.000 0.410 108 I N 1.155 121.530 120.570 -0.325 0.000 2.163 108 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 108 I C 2.878 178.925 176.117 -0.117 0.000 1.085 108 I CA 1.854 62.970 61.300 -0.307 0.000 1.347 108 I CB -1.705 36.041 38.000 -0.423 0.000 1.044 108 I HN 0.202 nan 8.210 nan 0.000 0.408 109 A N 1.038 123.830 122.820 -0.046 0.000 1.865 109 A HA -0.190 4.129 4.320 -0.000 0.000 0.217 109 A C 2.429 180.045 177.584 0.053 0.000 1.191 109 A CA 1.704 53.762 52.037 0.036 0.000 0.623 109 A CB -0.910 18.126 19.000 0.060 0.000 0.826 109 A HN 0.413 nan 8.150 nan 0.000 0.444 110 L N -0.861 120.386 121.223 0.040 0.000 2.068 110 L HA -0.100 4.240 4.340 -0.000 0.000 0.204 110 L C 2.203 179.086 176.870 0.021 0.000 1.076 110 L CA 1.156 56.029 54.840 0.056 0.000 0.753 110 L CB -0.522 41.586 42.059 0.082 0.000 0.910 110 L HN 0.344 nan 8.230 nan 0.000 0.439 111 N N -0.488 118.196 118.700 -0.027 0.000 2.416 111 N HA -0.052 4.688 4.740 -0.000 0.000 0.177 111 N C 1.525 176.981 175.510 -0.090 0.000 1.036 111 N CA 0.919 53.921 53.050 -0.079 0.000 0.901 111 N CB 0.486 38.872 38.487 -0.168 0.000 0.976 111 N HN 0.189 nan 8.380 nan 0.000 0.444 112 L N -0.480 120.697 121.223 -0.077 0.000 2.675 112 L HA 0.299 4.639 4.340 -0.000 0.000 0.178 112 L C 1.894 178.758 176.870 -0.010 0.000 1.135 112 L CA 1.057 55.857 54.840 -0.068 0.000 0.855 112 L CB -0.754 41.240 42.059 -0.109 0.000 1.235 112 L HN -0.205 nan 8.230 nan 0.000 0.499 113 S N 0.562 116.272 115.700 0.016 0.000 2.382 113 S HA -0.070 4.399 4.470 -0.000 0.000 0.228 113 S C 2.049 176.750 174.600 0.169 0.000 1.027 113 S CA 1.106 59.352 58.200 0.076 0.000 0.991 113 S CB -0.572 62.702 63.200 0.124 0.000 0.823 113 S HN 0.615 nan 8.310 nan 0.000 0.469 114 A N 1.166 124.091 122.820 0.174 0.000 1.986 114 A HA -0.104 4.216 4.320 -0.000 0.000 0.220 114 A C 2.271 179.917 177.584 0.103 0.000 1.171 114 A CA 1.651 53.793 52.037 0.175 0.000 0.640 114 A CB -0.858 18.209 19.000 0.113 0.000 0.811 114 A HN 0.370 nan 8.150 nan 0.000 0.451 115 V N -1.223 118.725 119.914 0.056 0.000 2.270 115 V HA -0.211 3.908 4.120 -0.000 0.000 0.245 115 V C 2.234 178.328 176.094 0.000 0.000 1.043 115 V CA 1.961 64.275 62.300 0.022 0.000 1.014 115 V CB -1.095 30.729 31.823 0.003 0.000 0.645 115 V HN 0.652 nan 8.190 nan 0.000 0.447 116 F N 1.203 121.066 119.950 -0.145 0.000 2.065 116 F HA -0.271 4.256 4.527 -0.001 0.000 0.298 116 F C 2.611 178.272 175.800 -0.231 0.000 1.112 116 F CA 2.232 60.099 58.000 -0.221 0.000 1.212 116 F CB -0.720 38.093 39.000 -0.311 0.000 0.975 116 F HN 0.266 nan 8.300 nan 0.000 0.476 117 H N -0.303 118.531 119.070 -0.393 0.000 2.352 117 H HA -0.063 4.493 4.556 -0.000 0.000 0.299 117 H C 2.540 177.580 175.328 -0.480 0.000 1.097 117 H CA 1.361 57.106 56.048 -0.506 0.000 1.311 117 H CB -1.238 28.402 29.762 -0.203 0.000 1.377 117 H HN 0.474 nan 8.280 nan 0.000 0.504 118 G N 0.087 108.786 108.800 -0.169 0.000 2.408 118 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 118 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 118 G C 1.815 176.499 174.900 -0.360 0.000 1.150 118 G CA 1.305 46.283 45.100 -0.205 0.000 0.776 118 G HN 0.347 nan 8.290 nan 0.000 0.542 119 T N 1.109 115.507 114.554 -0.259 0.000 2.708 119 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 119 T C 2.420 176.923 174.700 -0.328 0.000 1.037 119 T CA 1.568 63.525 62.100 -0.240 0.000 1.146 119 T CB -0.174 68.603 68.868 -0.151 0.000 0.865 119 T HN 0.601 nan 8.240 nan 0.000 0.435 120 R N 1.031 121.241 120.500 -0.483 0.000 2.148 120 R HA 0.133 4.473 4.340 -0.000 0.000 0.223 120 R C 2.143 178.210 176.300 -0.388 0.000 1.088 120 R CA 0.993 56.832 56.100 -0.435 0.000 0.985 120 R CB -0.616 29.310 30.300 -0.623 0.000 0.880 120 R HN 0.328 nan 8.270 nan 0.000 0.451 121 L N 0.534 121.431 121.223 -0.544 0.000 2.270 121 L HA 0.125 4.464 4.340 -0.000 0.000 0.210 121 L C 2.598 179.169 176.870 -0.498 0.000 1.104 121 L CA 0.920 55.389 54.840 -0.619 0.000 0.804 121 L CB -0.184 41.222 42.059 -1.088 0.000 0.937 121 L HN 0.344 nan 8.230 nan 0.000 0.450 122 A N -0.532 122.035 122.820 -0.421 0.000 1.984 122 A HA -0.054 4.266 4.320 -0.000 0.000 0.214 122 A C 2.068 179.607 177.584 -0.075 0.000 1.173 122 A CA 0.538 52.500 52.037 -0.125 0.000 0.673 122 A CB -0.286 18.733 19.000 0.030 0.000 0.830 122 A HN 0.255 nan 8.150 nan 0.000 0.453 123 L N 0.485 121.638 121.223 -0.117 0.000 2.109 123 L HA 0.051 4.391 4.340 -0.000 0.000 0.207 123 L C -0.927 175.908 176.870 -0.058 0.000 1.086 123 L CA 1.855 56.645 54.840 -0.084 0.000 0.760 123 L CB -1.072 40.928 42.059 -0.098 0.000 0.910 123 L HN 0.123 nan 8.230 nan 0.000 0.437 124 P HA -0.125 nan 4.420 nan 0.000 0.216 124 P C 1.637 178.928 177.300 -0.016 0.000 1.153 124 P CA 1.796 64.873 63.100 -0.039 0.000 0.858 124 P CB -0.363 31.309 31.700 -0.046 0.000 0.789 125 G N -0.647 108.150 108.800 -0.006 0.000 2.446 125 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.217 125 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.217 125 G C 1.444 176.366 174.900 0.037 0.000 1.168 125 G CA 1.108 46.222 45.100 0.024 0.000 0.771 125 G HN 0.213 nan 8.290 nan 0.000 0.551 126 M N 0.001 119.617 119.600 0.027 0.000 2.117 126 M HA -0.003 4.477 4.480 -0.000 0.000 0.262 126 M C 2.758 179.068 176.300 0.017 0.000 1.065 126 M CA 1.246 56.565 55.300 0.031 0.000 1.114 126 M CB -0.252 32.339 32.600 -0.016 0.000 1.361 126 M HN 0.120 nan 8.290 nan 0.000 0.408 127 R N 0.400 120.897 120.500 -0.005 0.000 2.066 127 R HA -0.025 4.315 4.340 -0.000 0.000 0.232 127 R C 2.464 178.772 176.300 0.013 0.000 1.131 127 R CA 1.463 57.559 56.100 -0.006 0.000 0.955 127 R CB -0.742 29.547 30.300 -0.019 0.000 0.851 127 R HN 0.372 nan 8.270 nan 0.000 0.432 128 A N 1.663 124.492 122.820 0.015 0.000 1.917 128 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 128 A C 2.009 179.613 177.584 0.033 0.000 1.182 128 A CA 1.347 53.396 52.037 0.019 0.000 0.633 128 A CB -0.427 18.583 19.000 0.016 0.000 0.819 128 A HN 0.227 nan 8.150 nan 0.000 0.448 129 R N -0.771 119.759 120.500 0.051 0.000 2.323 129 R HA -0.018 4.322 4.340 -0.000 0.000 0.198 129 R C 0.238 176.599 176.300 0.102 0.000 0.988 129 R CA 0.294 56.438 56.100 0.072 0.000 1.041 129 R CB -0.324 30.029 30.300 0.088 0.000 0.926 129 R HN 0.522 nan 8.270 nan 0.000 0.476 130 N N 0.425 119.176 118.700 0.086 0.000 2.712 130 N HA -0.241 4.499 4.740 -0.000 0.000 0.263 130 N C -1.664 173.965 175.510 0.198 0.000 0.954 130 N CA 1.023 54.130 53.050 0.094 0.000 0.812 130 N CB -0.582 37.945 38.487 0.066 0.000 0.912 130 N HN 0.414 nan 8.380 nan 0.000 0.551 131 W N -0.956 120.328 121.300 -0.026 0.000 3.707 131 W HA 0.567 5.226 4.660 -0.001 0.000 0.294 131 W C -0.443 176.056 176.519 -0.033 0.000 1.248 131 W CA 0.061 57.386 57.345 -0.033 0.000 1.217 131 W CB 0.857 30.297 29.460 -0.034 0.000 1.306 131 W HN 0.260 nan 8.180 nan 0.000 0.532 132 G N 3.778 112.243 108.800 -0.559 0.000 2.632 132 G HA2 0.705 4.665 3.960 -0.000 0.000 0.292 132 G HA3 0.705 4.665 3.960 -0.000 0.000 0.292 132 G C -2.138 172.298 174.900 -0.773 0.000 1.465 132 G CA -1.099 43.721 45.100 -0.467 0.000 0.824 132 G HN 0.232 nan 8.290 nan 0.000 0.509 133 R N 0.191 120.402 120.500 -0.482 0.000 2.538 133 R HA 0.489 4.829 4.340 -0.000 0.000 0.292 133 R C -1.097 175.087 176.300 -0.192 0.000 1.008 133 R CA -0.728 55.140 56.100 -0.385 0.000 0.896 133 R CB 1.735 31.824 30.300 -0.350 0.000 1.187 133 R HN 0.523 nan 8.270 nan 0.000 0.440 134 I N 4.681 125.149 120.570 -0.170 0.000 2.355 134 I HA 0.469 4.639 4.170 -0.000 0.000 0.288 134 I C -0.023 176.030 176.117 -0.108 0.000 0.999 134 I CA -0.514 60.723 61.300 -0.106 0.000 1.163 134 I CB 1.446 39.390 38.000 -0.093 0.000 1.316 134 I HN 0.354 nan 8.210 nan 0.000 0.454 135 I N 6.137 126.661 120.570 -0.077 0.000 2.418 135 I HA 0.326 4.496 4.170 -0.000 0.000 0.287 135 I C -0.544 175.542 176.117 -0.053 0.000 1.008 135 I CA -0.385 60.868 61.300 -0.078 0.000 1.104 135 I CB 1.517 39.478 38.000 -0.065 0.000 1.264 135 I HN 0.562 nan 8.210 nan 0.000 0.438 136 N N 6.841 125.504 118.700 -0.062 0.000 2.408 136 N HA 0.436 5.176 4.740 -0.000 0.000 0.280 136 N C -0.879 174.604 175.510 -0.045 0.000 1.002 136 N CA -0.752 52.269 53.050 -0.049 0.000 0.907 136 N CB 1.735 40.186 38.487 -0.060 0.000 1.161 136 N HN 0.349 nan 8.380 nan 0.000 0.488 137 I N 2.754 123.306 120.570 -0.031 0.000 2.281 137 I HA 0.231 4.400 4.170 -0.000 0.000 0.293 137 I C 0.929 177.019 176.117 -0.045 0.000 1.085 137 I CA -0.024 61.263 61.300 -0.021 0.000 1.257 137 I CB -0.287 37.714 38.000 0.003 0.000 1.430 137 I HN 0.605 nan 8.210 nan 0.000 0.489 138 A N 5.103 127.884 122.820 -0.065 0.000 3.893 138 A HA 0.764 5.084 4.320 -0.000 0.000 0.178 138 A C 0.490 178.012 177.584 -0.102 0.000 1.767 138 A CA 0.087 52.060 52.037 -0.107 0.000 1.675 138 A CB 0.496 19.427 19.000 -0.115 0.000 1.358 138 A HN 0.608 nan 8.150 nan 0.000 0.477 139 S N -3.506 112.120 115.700 -0.124 0.000 2.683 139 S HA 0.264 4.734 4.470 -0.000 0.000 0.278 139 S C 0.607 175.059 174.600 -0.247 0.000 1.059 139 S CA 0.201 58.319 58.200 -0.136 0.000 0.847 139 S CB 0.447 63.649 63.200 0.005 0.000 1.078 139 S HN 1.880 nan 8.310 nan 0.000 0.456 140 V N 1.204 120.852 119.914 -0.443 0.000 2.428 140 V HA -0.163 3.957 4.120 -0.000 0.000 0.255 140 V C 1.798 177.591 176.094 -0.502 0.000 1.080 140 V CA 2.205 64.108 62.300 -0.662 0.000 1.083 140 V CB -1.348 29.583 31.823 -1.487 0.000 0.665 140 V HN 0.909 nan 8.190 nan 0.000 0.461 141 H N 0.921 119.843 119.070 -0.247 0.000 2.553 141 H HA 0.263 4.818 4.556 -0.000 0.000 0.269 141 H C 2.147 177.453 175.328 -0.036 0.000 1.011 141 H CA 0.780 56.812 56.048 -0.027 0.000 1.150 141 H CB 0.011 29.867 29.762 0.157 0.000 1.339 141 H HN 0.621 nan 8.280 nan 0.000 0.604 142 G N -0.293 108.422 108.800 -0.141 0.000 2.777 142 G HA2 0.054 4.013 3.960 -0.000 0.000 0.211 142 G HA3 0.054 4.013 3.960 -0.000 0.000 0.211 142 G C 1.387 175.809 174.900 -0.797 0.000 1.149 142 G CA -0.002 44.876 45.100 -0.371 0.000 0.785 142 G HN 0.300 nan 8.290 nan 0.000 0.536 143 L N -0.509 120.431 121.223 -0.472 0.000 2.766 143 L HA 0.302 4.642 4.340 -0.000 0.000 0.241 143 L C 0.509 177.383 176.870 0.007 0.000 1.080 143 L CA -0.029 54.623 54.840 -0.313 0.000 0.909 143 L CB 0.634 42.594 42.059 -0.165 0.000 1.277 143 L HN 0.097 nan 8.230 nan 0.000 0.510 144 V N -3.276 116.732 119.914 0.158 0.000 3.158 144 V HA 0.926 5.046 4.120 -0.000 0.000 0.311 144 V C -0.046 176.320 176.094 0.452 0.000 1.181 144 V CA -0.567 61.918 62.300 0.308 0.000 1.054 144 V CB 1.152 33.136 31.823 0.268 0.000 1.085 144 V HN -0.016 nan 8.190 nan 0.000 0.446 145 G N -0.022 108.987 108.800 0.348 0.000 2.462 145 G HA2 0.665 4.625 3.960 -0.000 0.000 0.319 145 G HA3 0.665 4.625 3.960 -0.000 0.000 0.319 145 G C -0.648 174.474 174.900 0.371 0.000 1.171 145 G CA -0.494 44.782 45.100 0.294 0.000 0.920 145 G HN 0.975 nan 8.290 nan 0.000 0.499 146 S N -1.196 114.644 115.700 0.233 0.000 2.599 146 S HA 0.657 5.126 4.470 -0.000 0.000 0.287 146 S C 0.259 174.921 174.600 0.103 0.000 1.105 146 S CA -0.593 57.738 58.200 0.220 0.000 0.899 146 S CB 1.706 65.091 63.200 0.307 0.000 1.100 146 S HN 1.064 nan 8.310 nan 0.000 0.482 147 T N -0.686 113.932 114.554 0.108 0.000 2.932 147 T HA 0.456 4.805 4.350 -0.000 0.000 0.312 147 T C 1.340 176.092 174.700 0.086 0.000 1.071 147 T CA 0.421 62.574 62.100 0.087 0.000 1.128 147 T CB 0.217 69.134 68.868 0.081 0.000 0.984 147 T HN 1.596 nan 8.240 nan 0.000 0.549 148 G N 2.275 111.140 108.800 0.108 0.000 2.184 148 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.264 148 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.264 148 G C 0.241 175.275 174.900 0.224 0.000 0.975 148 G CA 0.381 45.577 45.100 0.159 0.000 0.642 148 G HN 0.860 nan 8.290 nan 0.000 0.536 149 K N 0.317 120.792 120.400 0.126 0.000 3.135 149 K HA 0.660 4.979 4.320 -0.000 0.000 0.210 149 K C 1.844 178.464 176.600 0.034 0.000 1.176 149 K CA 0.205 56.557 56.287 0.108 0.000 1.064 149 K CB 0.744 33.199 32.500 -0.076 0.000 1.009 149 K HN 0.319 nan 8.250 nan 0.000 0.472 150 A N 1.279 124.055 122.820 -0.073 0.000 1.865 150 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 150 A C 2.312 179.819 177.584 -0.129 0.000 1.191 150 A CA 2.290 54.239 52.037 -0.147 0.000 0.623 150 A CB -0.440 18.395 19.000 -0.274 0.000 0.826 150 A HN 0.478 nan 8.150 nan 0.000 0.444 151 A N -2.070 120.504 122.820 -0.409 0.000 1.897 151 A HA -0.039 4.280 4.320 -0.000 0.000 0.215 151 A C 2.169 179.597 177.584 -0.261 0.000 1.181 151 A CA 1.554 53.293 52.037 -0.496 0.000 0.620 151 A CB -0.785 17.976 19.000 -0.398 0.000 0.821 151 A HN 0.693 nan 8.150 nan 0.000 0.443 152 Y N 0.505 120.711 120.300 -0.156 0.000 2.145 152 Y HA -0.186 4.364 4.550 -0.001 0.000 0.286 152 Y C 2.395 178.242 175.900 -0.088 0.000 1.145 152 Y CA 2.074 60.114 58.100 -0.098 0.000 1.148 152 Y CB -0.175 38.256 38.460 -0.049 0.000 0.981 152 Y HN 0.078 nan 8.280 nan 0.000 0.507 153 V N 0.294 120.243 119.914 0.058 0.000 2.295 153 V HA -0.334 3.786 4.120 -0.000 0.000 0.246 153 V C 2.644 178.753 176.094 0.024 0.000 1.049 153 V CA 1.705 64.051 62.300 0.077 0.000 1.024 153 V CB -1.600 30.256 31.823 0.055 0.000 0.648 153 V HN 0.567 nan 8.190 nan 0.000 0.447 154 A N 0.272 123.044 122.820 -0.081 0.000 1.859 154 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 154 A C 2.474 179.981 177.584 -0.129 0.000 1.198 154 A CA 2.677 54.654 52.037 -0.100 0.000 0.629 154 A CB -1.111 17.830 19.000 -0.098 0.000 0.830 154 A HN 0.602 nan 8.150 nan 0.000 0.446 155 A N -0.605 122.067 122.820 -0.246 0.000 1.873 155 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 155 A C 2.119 179.591 177.584 -0.187 0.000 1.193 155 A CA 2.165 54.057 52.037 -0.242 0.000 0.629 155 A CB -0.457 18.362 19.000 -0.302 0.000 0.826 155 A HN 0.388 nan 8.150 nan 0.000 0.447 156 K N -0.913 119.347 120.400 -0.233 0.000 2.057 156 K HA -0.127 4.192 4.320 -0.000 0.000 0.206 156 K C 1.867 178.408 176.600 -0.098 0.000 1.050 156 K CA 1.823 57.981 56.287 -0.215 0.000 0.935 156 K CB -0.754 31.559 32.500 -0.311 0.000 0.715 156 K HN 0.721 nan 8.250 nan 0.000 0.439 157 H N -0.051 118.951 119.070 -0.113 0.000 2.319 157 H HA -0.080 4.476 4.556 -0.000 0.000 0.299 157 H C 2.108 177.394 175.328 -0.070 0.000 1.092 157 H CA 1.961 57.968 56.048 -0.068 0.000 1.302 157 H CB -0.560 29.179 29.762 -0.038 0.000 1.373 157 H HN 0.382 nan 8.280 nan 0.000 0.497 158 G N -0.086 108.737 108.800 0.039 0.000 2.476 158 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 158 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 158 G C 1.861 176.734 174.900 -0.046 0.000 1.164 158 G CA 1.478 46.566 45.100 -0.020 0.000 0.768 158 G HN 0.321 nan 8.290 nan 0.000 0.560 159 V N 0.354 120.226 119.914 -0.069 0.000 2.287 159 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 159 V C 3.023 179.073 176.094 -0.072 0.000 1.053 159 V CA 1.587 63.843 62.300 -0.074 0.000 1.027 159 V CB -0.541 31.225 31.823 -0.095 0.000 0.646 159 V HN 0.254 nan 8.190 nan 0.000 0.447 160 V N 0.792 120.654 119.914 -0.087 0.000 2.407 160 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 160 V C 2.562 178.618 176.094 -0.062 0.000 1.055 160 V CA 2.220 64.466 62.300 -0.090 0.000 1.049 160 V CB -1.246 30.497 31.823 -0.133 0.000 0.662 160 V HN 0.626 nan 8.190 nan 0.000 0.455 161 G N -0.379 108.394 108.800 -0.044 0.000 2.404 161 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.215 161 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.215 161 G C 1.562 176.441 174.900 -0.035 0.000 1.174 161 G CA 0.993 46.075 45.100 -0.030 0.000 0.780 161 G HN 0.433 nan 8.290 nan 0.000 0.537 162 L N 1.248 122.447 121.223 -0.038 0.000 2.081 162 L HA -0.080 4.259 4.340 -0.000 0.000 0.212 162 L C 2.878 179.726 176.870 -0.037 0.000 1.080 162 L CA 2.626 57.447 54.840 -0.033 0.000 0.754 162 L CB -1.016 41.029 42.059 -0.024 0.000 0.893 162 L HN 0.211 nan 8.230 nan 0.000 0.433 163 T N -0.380 114.145 114.554 -0.050 0.000 2.720 163 T HA -0.232 4.118 4.350 -0.000 0.000 0.268 163 T C 1.836 176.499 174.700 -0.062 0.000 1.037 163 T CA 1.961 64.023 62.100 -0.063 0.000 1.144 163 T CB -0.194 68.626 68.868 -0.079 0.000 0.864 163 T HN 0.422 nan 8.240 nan 0.000 0.444 164 K N 0.518 120.888 120.400 -0.051 0.000 2.057 164 K HA -0.008 4.312 4.320 -0.000 0.000 0.206 164 K C 2.351 178.927 176.600 -0.040 0.000 1.050 164 K CA 0.871 57.132 56.287 -0.044 0.000 0.935 164 K CB -0.416 32.065 32.500 -0.032 0.000 0.715 164 K HN 0.149 nan 8.250 nan 0.000 0.439 165 V N 1.160 121.053 119.914 -0.035 0.000 2.343 165 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 165 V C 2.266 178.340 176.094 -0.033 0.000 1.051 165 V CA 1.526 63.808 62.300 -0.030 0.000 1.036 165 V CB -0.332 31.476 31.823 -0.026 0.000 0.654 165 V HN 0.086 nan 8.190 nan 0.000 0.451 166 V N 0.778 120.669 119.914 -0.038 0.000 2.283 166 V HA -0.107 4.013 4.120 -0.000 0.000 0.243 166 V C 2.724 178.781 176.094 -0.062 0.000 1.039 166 V CA 1.967 64.240 62.300 -0.046 0.000 1.016 166 V CB -1.590 30.203 31.823 -0.050 0.000 0.650 166 V HN 0.580 nan 8.190 nan 0.000 0.449 167 G N 0.407 109.164 108.800 -0.072 0.000 2.606 167 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.221 167 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.221 167 G C 1.576 176.438 174.900 -0.064 0.000 1.152 167 G CA 1.721 46.773 45.100 -0.080 0.000 0.765 167 G HN 0.482 nan 8.290 nan 0.000 0.595 168 L N -0.289 120.905 121.223 -0.048 0.000 2.109 168 L HA 0.041 4.381 4.340 -0.000 0.000 0.207 168 L C 2.844 179.691 176.870 -0.038 0.000 1.086 168 L CA 1.067 55.885 54.840 -0.038 0.000 0.760 168 L CB -0.390 41.651 42.059 -0.029 0.000 0.910 168 L HN 0.262 nan 8.230 nan 0.000 0.437 169 E N -0.378 119.799 120.200 -0.039 0.000 2.204 169 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 169 E C 1.596 178.171 176.600 -0.042 0.000 0.990 169 E CA 1.657 58.036 56.400 -0.035 0.000 0.821 169 E CB 0.013 29.695 29.700 -0.030 0.000 0.750 169 E HN 0.538 nan 8.360 nan 0.000 0.477 170 T N -2.741 111.779 114.554 -0.056 0.000 3.145 170 T HA 0.419 4.769 4.350 -0.000 0.000 0.255 170 T C 1.548 176.206 174.700 -0.069 0.000 1.039 170 T CA 0.234 62.293 62.100 -0.068 0.000 0.928 170 T CB 0.727 69.540 68.868 -0.092 0.000 1.029 170 T HN 0.079 nan 8.240 nan 0.000 0.554 171 A N 2.389 125.176 122.820 -0.057 0.000 2.015 171 A HA 0.032 4.351 4.320 -0.000 0.000 0.219 171 A C 2.363 179.920 177.584 -0.045 0.000 1.163 171 A CA 1.487 53.492 52.037 -0.053 0.000 0.646 171 A CB -1.088 17.887 19.000 -0.041 0.000 0.806 171 A HN 0.657 nan 8.150 nan 0.000 0.448 172 T N -1.172 113.360 114.554 -0.037 0.000 3.324 172 T HA 0.333 4.683 4.350 -0.000 0.000 0.250 172 T C 0.488 175.169 174.700 -0.032 0.000 1.059 172 T CA 0.402 62.485 62.100 -0.029 0.000 0.951 172 T CB -0.849 68.007 68.868 -0.021 0.000 1.030 172 T HN 0.563 nan 8.240 nan 0.000 0.576 173 S N 0.352 116.023 115.700 -0.047 0.000 2.704 173 S HA 0.498 4.968 4.470 -0.000 0.000 0.296 173 S C 0.149 174.707 174.600 -0.069 0.000 1.138 173 S CA -1.091 57.080 58.200 -0.048 0.000 0.875 173 S CB 1.127 64.294 63.200 -0.055 0.000 1.151 173 S HN 0.100 nan 8.310 nan 0.000 0.500 174 N N 0.271 118.932 118.700 -0.066 0.000 2.362 174 N HA 0.157 4.897 4.740 -0.000 0.000 0.204 174 N C -0.397 174.946 175.510 -0.278 0.000 1.166 174 N CA 0.114 53.095 53.050 -0.114 0.000 0.831 174 N CB -0.105 38.385 38.487 0.006 0.000 1.008 174 N HN 0.396 nan 8.380 nan 0.000 0.472 175 V N 1.172 120.948 119.914 -0.228 0.000 2.407 175 V HA 0.335 4.455 4.120 -0.000 0.000 0.278 175 V C 0.690 176.633 176.094 -0.253 0.000 1.037 175 V CA -0.623 61.504 62.300 -0.288 0.000 0.900 175 V CB 1.200 32.907 31.823 -0.193 0.000 0.983 175 V HN 0.250 nan 8.190 nan 0.000 0.459 176 T N 1.542 115.911 114.554 -0.307 0.000 2.908 176 T HA 0.629 4.978 4.350 -0.000 0.000 0.290 176 T C -0.742 173.825 174.700 -0.221 0.000 1.034 176 T CA -0.737 61.217 62.100 -0.244 0.000 1.010 176 T CB 1.730 70.444 68.868 -0.257 0.000 1.068 176 T HN 0.770 nan 8.240 nan 0.000 0.481 177 C N 3.501 122.693 119.300 -0.180 0.000 2.482 177 C HA 0.839 5.299 4.460 -0.000 0.000 0.317 177 C C -1.146 173.741 174.990 -0.171 0.000 1.197 177 C CA -0.348 58.574 59.018 -0.159 0.000 1.432 177 C CB 0.009 27.676 27.740 -0.120 0.000 2.062 177 C HN 1.008 nan 8.230 nan 0.000 0.471 178 N N 2.272 120.862 118.700 -0.183 0.000 2.732 178 N HA 0.773 5.512 4.740 -0.000 0.000 0.259 178 N C -1.350 174.055 175.510 -0.175 0.000 1.402 178 N CA -0.360 52.556 53.050 -0.223 0.000 0.829 178 N CB 2.165 40.438 38.487 -0.357 0.000 1.495 178 N HN 0.910 nan 8.380 nan 0.000 0.511 179 A N 0.600 123.319 122.820 -0.168 0.000 2.401 179 A HA 0.789 5.109 4.320 -0.000 0.000 0.310 179 A C -0.794 176.745 177.584 -0.075 0.000 1.075 179 A CA -0.526 51.447 52.037 -0.107 0.000 0.746 179 A CB 0.862 19.809 19.000 -0.088 0.000 1.277 179 A HN 0.559 nan 8.150 nan 0.000 0.425 180 I N 0.564 121.115 120.570 -0.031 0.000 2.441 180 I HA 0.338 4.508 4.170 -0.000 0.000 0.295 180 I C -0.797 175.323 176.117 0.005 0.000 0.994 180 I CA -0.374 60.944 61.300 0.031 0.000 1.144 180 I CB 1.897 39.927 38.000 0.050 0.000 1.314 180 I HN 0.564 nan 8.210 nan 0.000 0.445 181 C N 7.205 126.511 119.300 0.010 0.000 2.816 181 C HA 0.370 4.830 4.460 -0.000 0.000 0.255 181 C C -2.378 172.571 174.990 -0.069 0.000 1.141 181 C CA -1.476 57.508 59.018 -0.056 0.000 1.554 181 C CB -0.083 27.608 27.740 -0.081 0.000 1.778 181 C HN 0.413 nan 8.230 nan 0.000 0.429 182 P HA 0.312 nan 4.420 nan 0.000 0.278 182 P C 0.400 177.616 177.300 -0.141 0.000 1.238 182 P CA 0.610 63.695 63.100 -0.026 0.000 0.794 182 P CB 1.082 32.803 31.700 0.036 0.000 0.955 183 G N 0.727 109.493 108.800 -0.057 0.000 2.783 183 G HA2 0.165 4.125 3.960 -0.000 0.000 0.182 183 G HA3 0.165 4.125 3.960 -0.000 0.000 0.182 183 G C -1.067 173.918 174.900 0.142 0.000 1.516 183 G CA -0.758 44.287 45.100 -0.092 0.000 1.079 183 G HN 0.397 nan 8.290 nan 0.000 0.573 184 W N 0.058 121.568 121.300 0.350 0.000 2.381 184 W HA 0.431 5.090 4.660 -0.000 0.000 0.321 184 W C -0.153 176.614 176.519 0.414 0.000 1.407 184 W CA -0.229 57.350 57.345 0.390 0.000 1.274 184 W CB 0.675 30.385 29.460 0.417 0.000 1.310 184 W HN 0.019 nan 8.180 nan 0.000 0.551 185 V N 5.953 126.205 119.914 0.563 0.000 2.513 185 V HA 0.232 4.351 4.120 -0.000 0.000 0.299 185 V C 0.179 176.378 176.094 0.175 0.000 1.035 185 V CA -1.345 61.167 62.300 0.353 0.000 0.889 185 V CB 1.721 33.655 31.823 0.185 0.000 0.988 185 V HN 0.304 nan 8.190 nan 0.000 0.440 186 L N 5.632 126.812 121.223 -0.072 0.000 2.485 186 L HA 0.273 4.613 4.340 -0.000 0.000 0.279 186 L C 0.527 177.278 176.870 -0.198 0.000 1.124 186 L CA 0.426 54.981 54.840 -0.475 0.000 0.888 186 L CB 0.630 42.398 42.059 -0.485 0.000 1.217 186 L HN 1.015 nan 8.230 nan 0.000 0.464 187 T N 1.701 116.165 114.554 -0.149 0.000 2.938 187 T HA 0.481 4.831 4.350 -0.000 0.000 0.285 187 T C -1.973 172.689 174.700 -0.064 0.000 1.028 187 T CA -1.715 60.352 62.100 -0.056 0.000 1.005 187 T CB 1.508 70.383 68.868 0.012 0.000 1.157 187 T HN 0.251 nan 8.240 nan 0.000 0.550 188 P HA -0.022 nan 4.420 nan 0.000 0.218 188 P C 1.664 178.957 177.300 -0.012 0.000 1.149 188 P CA 0.309 63.395 63.100 -0.022 0.000 0.817 188 P CB -0.058 31.641 31.700 -0.002 0.000 0.785 189 L N -0.873 120.356 121.223 0.010 0.000 2.072 189 L HA -0.060 4.279 4.340 -0.000 0.000 0.205 189 L C 2.025 178.917 176.870 0.037 0.000 1.079 189 L CA 1.834 56.692 54.840 0.030 0.000 0.752 189 L CB -1.255 40.834 42.059 0.051 0.000 0.906 189 L HN -0.217 nan 8.230 nan 0.000 0.436 190 V N -0.122 119.811 119.914 0.031 0.000 2.515 190 V HA -0.233 3.887 4.120 -0.000 0.000 0.250 190 V C 2.674 178.744 176.094 -0.041 0.000 1.058 190 V CA 1.641 63.968 62.300 0.046 0.000 1.064 190 V CB -0.579 31.290 31.823 0.076 0.000 0.675 190 V HN 0.579 nan 8.190 nan 0.000 0.461 191 Q N 0.629 120.371 119.800 -0.096 0.000 2.050 191 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 191 Q C 2.280 178.262 176.000 -0.030 0.000 0.980 191 Q CA 1.761 57.511 55.803 -0.088 0.000 0.840 191 Q CB -0.402 28.282 28.738 -0.090 0.000 0.898 191 Q HN 0.386 nan 8.270 nan 0.000 0.424 192 K N 0.211 120.603 120.400 -0.013 0.000 2.015 192 K HA -0.259 4.061 4.320 -0.000 0.000 0.216 192 K C 2.096 178.703 176.600 0.013 0.000 1.052 192 K CA 2.157 58.446 56.287 0.004 0.000 0.937 192 K CB -0.361 32.146 32.500 0.012 0.000 0.719 192 K HN 0.439 nan 8.250 nan 0.000 0.446 193 Q N -0.107 119.709 119.800 0.027 0.000 2.197 193 Q HA -0.218 4.122 4.340 -0.000 0.000 0.211 193 Q C 2.201 178.218 176.000 0.027 0.000 0.993 193 Q CA 1.857 57.684 55.803 0.039 0.000 0.883 193 Q CB -0.166 28.614 28.738 0.071 0.000 0.916 193 Q HN 0.282 nan 8.270 nan 0.000 0.418 194 I N 0.901 121.484 120.570 0.022 0.000 2.141 194 I HA -0.244 3.926 4.170 -0.000 0.000 0.236 194 I C 1.513 177.635 176.117 0.008 0.000 1.071 194 I CA 1.612 62.924 61.300 0.021 0.000 1.345 194 I CB -0.239 37.783 38.000 0.036 0.000 1.066 194 I HN 0.238 nan 8.210 nan 0.000 0.406 195 D N -0.532 119.869 120.400 0.002 0.000 2.378 195 D HA -0.137 4.502 4.640 -0.000 0.000 0.222 195 D C 0.304 176.605 176.300 0.001 0.000 0.980 195 D CA 0.351 54.351 54.000 -0.000 0.000 0.907 195 D CB -0.879 39.919 40.800 -0.004 0.000 0.899 195 D HN 0.186 nan 8.370 nan 0.000 0.527 196 D N 1.575 121.978 120.400 0.005 0.000 2.422 196 D HA 0.139 4.779 4.640 -0.000 0.000 0.263 196 D C -0.167 176.134 176.300 0.002 0.000 1.334 196 D CA 0.428 54.431 54.000 0.006 0.000 1.105 196 D CB -0.001 40.805 40.800 0.011 0.000 1.107 196 D HN -0.021 nan 8.370 nan 0.000 0.522 197 R N 1.029 121.529 120.500 -0.001 0.000 4.200 197 R HA 0.318 4.658 4.340 -0.000 0.000 0.288 197 R C -0.453 175.844 176.300 -0.005 0.000 1.035 197 R CA -0.650 55.448 56.100 -0.004 0.000 1.305 197 R CB 0.009 30.305 30.300 -0.007 0.000 1.269 197 R HN 0.269 nan 8.270 nan 0.000 0.508 203 D N 0.468 120.852 120.400 -0.027 0.000 2.375 203 D HA 0.388 5.028 4.640 -0.000 0.000 0.241 203 D C -1.232 175.039 176.300 -0.048 0.000 1.361 203 D CA -1.340 52.636 54.000 -0.039 0.000 0.995 203 D CB 2.362 43.133 40.800 -0.049 0.000 1.312 203 D HN -0.027 nan 8.370 nan 0.000 0.576 204 P HA -0.071 nan 4.420 nan 0.000 0.221 204 P C 1.573 178.841 177.300 -0.053 0.000 1.150 204 P CA 0.207 63.290 63.100 -0.028 0.000 0.800 204 P CB 0.774 32.469 31.700 -0.009 0.000 0.787 205 L N -0.123 121.037 121.223 -0.104 0.000 2.044 205 L HA -0.142 4.198 4.340 -0.000 0.000 0.205 205 L C 2.920 179.571 176.870 -0.364 0.000 1.075 205 L CA 1.724 56.438 54.840 -0.210 0.000 0.747 205 L CB -1.075 40.841 42.059 -0.237 0.000 0.903 205 L HN -0.119 nan 8.230 nan 0.000 0.435 206 Q N -0.304 119.318 119.800 -0.296 0.000 2.096 206 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 206 Q C 2.100 178.035 176.000 -0.109 0.000 0.982 206 Q CA 2.070 57.740 55.803 -0.221 0.000 0.850 206 Q CB -0.434 28.232 28.738 -0.119 0.000 0.901 206 Q HN 0.529 nan 8.270 nan 0.000 0.422 207 A N 0.536 123.307 122.820 -0.082 0.000 1.859 207 A HA -0.372 3.948 4.320 -0.000 0.000 0.218 207 A C 2.100 179.652 177.584 -0.053 0.000 1.209 207 A CA 2.248 54.257 52.037 -0.047 0.000 0.639 207 A CB -1.198 17.788 19.000 -0.022 0.000 0.835 207 A HN 0.683 nan 8.150 nan 0.000 0.450 208 Q N -1.496 118.281 119.800 -0.039 0.000 2.014 208 Q HA -0.335 4.005 4.340 -0.000 0.000 0.207 208 Q C 2.044 177.977 176.000 -0.111 0.000 0.993 208 Q CA 2.353 58.118 55.803 -0.063 0.000 0.850 208 Q CB -0.393 28.354 28.738 0.015 0.000 0.916 208 Q HN 0.767 nan 8.270 nan 0.000 0.417 209 H N 1.053 120.012 119.070 -0.184 0.000 2.267 209 H HA -0.184 4.372 4.556 -0.001 0.000 0.291 209 H C 1.880 177.098 175.328 -0.184 0.000 1.094 209 H CA 1.858 57.799 56.048 -0.179 0.000 1.227 209 H CB -0.739 28.953 29.762 -0.116 0.000 1.351 209 H HN 0.478 nan 8.280 nan 0.000 0.483 210 D N -0.049 120.342 120.400 -0.014 0.000 2.133 210 D HA -0.128 4.512 4.640 -0.000 0.000 0.195 210 D C 2.460 178.689 176.300 -0.119 0.000 0.997 210 D CA 0.674 54.640 54.000 -0.056 0.000 0.840 210 D CB -0.527 40.250 40.800 -0.039 0.000 0.947 210 D HN 0.145 nan 8.370 nan 0.000 0.452 211 L N 0.628 121.734 121.223 -0.195 0.000 1.976 211 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 211 L C 2.327 178.897 176.870 -0.500 0.000 1.071 211 L CA 1.449 56.076 54.840 -0.355 0.000 0.746 211 L CB -0.498 41.261 42.059 -0.500 0.000 0.890 211 L HN 0.035 nan 8.230 nan 0.000 0.432 212 L N -1.248 119.627 121.223 -0.580 0.000 2.291 212 L HA -0.073 4.267 4.340 -0.000 0.000 0.214 212 L C 2.579 179.281 176.870 -0.280 0.000 1.120 212 L CA 0.760 55.282 54.840 -0.530 0.000 0.799 212 L CB -1.115 40.619 42.059 -0.541 0.000 0.925 212 L HN 0.334 nan 8.230 nan 0.000 0.446 213 A N 0.631 123.319 122.820 -0.220 0.000 1.883 213 A HA -0.280 4.039 4.320 -0.000 0.000 0.217 213 A C 2.315 179.801 177.584 -0.162 0.000 1.186 213 A CA 2.076 54.008 52.037 -0.176 0.000 0.624 213 A CB -0.522 18.400 19.000 -0.131 0.000 0.822 213 A HN 0.486 nan 8.150 nan 0.000 0.444 214 E N -0.876 119.240 120.200 -0.140 0.000 2.077 214 E HA -0.215 4.134 4.350 -0.000 0.000 0.193 214 E C 1.486 177.939 176.600 -0.246 0.000 0.989 214 E CA 1.400 57.718 56.400 -0.137 0.000 0.800 214 E CB 0.035 29.691 29.700 -0.073 0.000 0.746 214 E HN 0.391 nan 8.360 nan 0.000 0.452 215 K N -0.412 119.773 120.400 -0.358 0.000 2.365 215 K HA 0.089 4.409 4.320 -0.000 0.000 0.195 215 K C 0.391 176.558 176.600 -0.722 0.000 1.079 215 K CA 0.173 55.955 56.287 -0.843 0.000 0.979 215 K CB 0.702 32.248 32.500 -1.590 0.000 0.929 215 K HN 0.059 nan 8.250 nan 0.000 0.523 216 Q N 1.501 121.117 119.800 -0.307 0.000 2.571 216 Q HA 0.200 4.540 4.340 -0.000 0.000 0.243 216 Q C -2.243 173.697 176.000 -0.101 0.000 1.055 216 Q CA -1.934 53.823 55.803 -0.076 0.000 0.815 216 Q CB 1.511 30.340 28.738 0.152 0.000 1.151 216 Q HN -0.177 nan 8.270 nan 0.000 0.519 217 P HA -0.263 nan 4.420 nan 0.000 0.217 217 P C 1.035 178.274 177.300 -0.101 0.000 1.148 217 P CA 1.767 64.810 63.100 -0.094 0.000 0.834 217 P CB 0.240 31.904 31.700 -0.060 0.000 0.783 218 S N -0.962 114.695 115.700 -0.071 0.000 2.447 218 S HA -0.095 4.375 4.470 -0.000 0.000 0.233 218 S C 1.254 175.772 174.600 -0.137 0.000 1.006 218 S CA 0.743 58.897 58.200 -0.077 0.000 0.957 218 S CB -1.242 61.943 63.200 -0.025 0.000 0.773 218 S HN 0.127 nan 8.310 nan 0.000 0.507 219 L N -0.842 120.266 121.223 -0.191 0.000 4.291 219 L HA -0.188 4.151 4.340 -0.000 0.000 0.413 219 L C 0.173 176.899 176.870 -0.241 0.000 1.162 219 L CA 0.271 54.942 54.840 -0.282 0.000 0.961 219 L CB -2.522 39.246 42.059 -0.484 0.000 2.095 219 L HN 0.624 nan 8.230 nan 0.000 0.838 220 A N -0.697 121.999 122.820 -0.207 0.000 2.414 220 A HA 0.801 5.121 4.320 -0.000 0.000 0.306 220 A C -0.512 176.994 177.584 -0.129 0.000 1.054 220 A CA -0.422 51.526 52.037 -0.147 0.000 0.724 220 A CB 0.810 19.812 19.000 0.004 0.000 1.267 220 A HN 0.066 nan 8.150 nan 0.000 0.418 221 F N 1.392 121.415 119.950 0.123 0.000 2.484 221 F HA 0.324 4.851 4.527 -0.000 0.000 0.360 221 F C 0.848 176.767 175.800 0.199 0.000 1.101 221 F CA 0.033 58.131 58.000 0.162 0.000 1.251 221 F CB 1.066 40.137 39.000 0.118 0.000 1.132 221 F HN 0.310 nan 8.300 nan 0.000 0.570 222 V N 2.197 122.382 119.914 0.451 0.000 2.715 222 V HA 0.145 4.265 4.120 -0.000 0.000 0.299 222 V C 0.433 176.652 176.094 0.208 0.000 1.054 222 V CA -0.508 62.033 62.300 0.402 0.000 1.077 222 V CB 0.992 33.015 31.823 0.334 0.000 0.972 222 V HN 0.878 nan 8.190 nan 0.000 0.484 223 T N 2.099 116.571 114.554 -0.137 0.000 2.943 223 T HA 0.409 4.758 4.350 -0.000 0.000 0.284 223 T C -1.934 172.695 174.700 -0.118 0.000 1.015 223 T CA -2.103 59.848 62.100 -0.249 0.000 1.042 223 T CB 1.837 70.403 68.868 -0.503 0.000 1.055 223 T HN 0.390 nan 8.240 nan 0.000 0.500 224 P HA -0.156 nan 4.420 nan 0.000 0.216 224 P C 1.578 178.874 177.300 -0.006 0.000 1.150 224 P CA 1.073 64.166 63.100 -0.010 0.000 0.843 224 P CB 0.101 31.796 31.700 -0.009 0.000 0.787 225 E N -1.349 118.824 120.200 -0.046 0.000 2.106 225 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 225 E C 1.812 178.458 176.600 0.077 0.000 0.984 225 E CA 1.360 57.760 56.400 -0.000 0.000 0.806 225 E CB -1.544 28.151 29.700 -0.008 0.000 0.750 225 E HN 0.429 nan 8.360 nan 0.000 0.458 226 H N 1.227 120.336 119.070 0.065 0.000 2.352 226 H HA -0.001 4.555 4.556 -0.000 0.000 0.299 226 H C 2.410 177.782 175.328 0.073 0.000 1.097 226 H CA 1.029 57.118 56.048 0.069 0.000 1.311 226 H CB -0.468 29.340 29.762 0.076 0.000 1.377 226 H HN 0.141 nan 8.280 nan 0.000 0.504 227 L N -0.437 120.896 121.223 0.184 0.000 2.056 227 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 227 L C 2.814 179.747 176.870 0.106 0.000 1.078 227 L CA 1.017 55.937 54.840 0.133 0.000 0.749 227 L CB -0.854 41.264 42.059 0.099 0.000 0.901 227 L HN 0.315 nan 8.230 nan 0.000 0.433 228 G N -0.179 108.670 108.800 0.083 0.000 2.476 228 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 228 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 228 G C 1.456 176.407 174.900 0.085 0.000 1.164 228 G CA 0.578 45.717 45.100 0.064 0.000 0.768 228 G HN 0.290 nan 8.290 nan 0.000 0.560 229 E N -0.019 120.247 120.200 0.110 0.000 2.106 229 E HA -0.065 4.285 4.350 -0.000 0.000 0.192 229 E C 2.499 179.202 176.600 0.172 0.000 0.984 229 E CA 0.485 56.963 56.400 0.129 0.000 0.806 229 E CB -0.397 29.382 29.700 0.131 0.000 0.750 229 E HN 0.386 nan 8.360 nan 0.000 0.458 230 L N 0.793 122.121 121.223 0.174 0.000 2.056 230 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 230 L C 2.321 179.324 176.870 0.221 0.000 1.078 230 L CA 1.151 56.127 54.840 0.227 0.000 0.749 230 L CB -0.578 41.605 42.059 0.205 0.000 0.901 230 L HN -0.118 nan 8.230 nan 0.000 0.433 231 V N -0.296 119.700 119.914 0.137 0.000 2.278 231 V HA -0.335 3.784 4.120 -0.000 0.000 0.251 231 V C 2.542 178.690 176.094 0.091 0.000 1.062 231 V CA 2.019 64.371 62.300 0.086 0.000 1.038 231 V CB -0.854 31.000 31.823 0.052 0.000 0.646 231 V HN 0.524 nan 8.190 nan 0.000 0.447 232 L N -0.443 120.845 121.223 0.107 0.000 2.042 232 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 232 L C 2.154 179.090 176.870 0.109 0.000 1.076 232 L CA 2.079 56.975 54.840 0.094 0.000 0.749 232 L CB -0.854 41.259 42.059 0.090 0.000 0.893 232 L HN 0.362 nan 8.230 nan 0.000 0.432 233 F N -0.314 119.677 119.950 0.067 0.000 2.102 233 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 233 F C 2.125 177.962 175.800 0.062 0.000 1.105 233 F CA 1.833 59.882 58.000 0.082 0.000 1.239 233 F CB -0.379 38.695 39.000 0.124 0.000 0.991 233 F HN 0.036 nan 8.300 nan 0.000 0.474 234 L N -0.472 120.795 121.223 0.073 0.000 2.189 234 L HA -0.311 4.029 4.340 -0.000 0.000 0.214 234 L C 2.274 179.041 176.870 -0.172 0.000 1.097 234 L CA 1.150 55.929 54.840 -0.102 0.000 0.764 234 L CB -0.880 41.142 42.059 -0.062 0.000 0.900 234 L HN 0.326 nan 8.230 nan 0.000 0.436 235 C N -0.859 118.395 119.300 -0.077 0.000 2.562 235 C HA 0.046 4.505 4.460 -0.000 0.000 0.266 235 C C 1.846 176.876 174.990 0.067 0.000 1.382 235 C CA -0.178 58.859 59.018 0.031 0.000 1.742 235 C CB -1.308 26.511 27.740 0.133 0.000 1.812 235 C HN 0.550 nan 8.230 nan 0.000 0.559 236 S N 0.486 116.114 115.700 -0.119 0.000 2.655 236 S HA 0.206 4.676 4.470 -0.000 0.000 0.265 236 S C 0.897 175.432 174.600 -0.108 0.000 1.240 236 S CA -0.262 57.872 58.200 -0.109 0.000 0.986 236 S CB 0.696 63.766 63.200 -0.216 0.000 0.985 236 S HN 0.354 nan 8.310 nan 0.000 0.562 237 E N 0.554 120.727 120.200 -0.044 0.000 2.204 237 E HA -0.124 4.226 4.350 -0.000 0.000 0.195 237 E C 2.074 178.622 176.600 -0.087 0.000 0.990 237 E CA 1.139 57.529 56.400 -0.018 0.000 0.821 237 E CB -0.521 29.187 29.700 0.013 0.000 0.750 237 E HN 0.792 nan 8.360 nan 0.000 0.477 238 A N 0.341 123.052 122.820 -0.182 0.000 2.121 238 A HA -0.016 4.303 4.320 -0.000 0.000 0.218 238 A C 2.228 179.666 177.584 -0.244 0.000 1.154 238 A CA 1.277 53.218 52.037 -0.161 0.000 0.679 238 A CB -0.408 18.541 19.000 -0.084 0.000 0.795 238 A HN 0.281 nan 8.150 nan 0.000 0.458 239 G N -0.039 108.505 108.800 -0.425 0.000 2.744 239 G HA2 0.003 3.963 3.960 -0.000 0.000 0.211 239 G HA3 0.003 3.963 3.960 -0.000 0.000 0.211 239 G C 1.674 176.477 174.900 -0.162 0.000 1.143 239 G CA 1.080 46.003 45.100 -0.296 0.000 0.788 239 G HN 0.747 nan 8.290 nan 0.000 0.534 240 S N 0.031 115.664 115.700 -0.111 0.000 2.420 240 S HA -0.132 4.338 4.470 -0.000 0.000 0.237 240 S C 1.764 176.319 174.600 -0.075 0.000 1.023 240 S CA 1.225 59.373 58.200 -0.087 0.000 0.991 240 S CB -0.053 63.125 63.200 -0.036 0.000 0.792 240 S HN 0.287 nan 8.310 nan 0.000 0.488 241 Q N 0.412 120.190 119.800 -0.037 0.000 2.159 241 Q HA 0.418 4.757 4.340 -0.000 0.000 0.217 241 Q C -0.662 175.335 176.000 -0.005 0.000 0.818 241 Q CA -0.051 55.742 55.803 -0.016 0.000 1.008 241 Q CB 1.063 29.812 28.738 0.018 0.000 1.148 241 Q HN 0.442 nan 8.270 nan 0.000 0.491 242 V N 2.445 122.336 119.914 -0.038 0.000 2.405 242 V HA 0.326 4.446 4.120 -0.000 0.000 0.264 242 V C 0.165 176.159 176.094 -0.167 0.000 1.048 242 V CA 0.037 62.281 62.300 -0.093 0.000 0.966 242 V CB 0.326 32.009 31.823 -0.233 0.000 1.015 242 V HN 0.105 nan 8.190 nan 0.000 0.477 243 R N 3.437 123.859 120.500 -0.129 0.000 2.512 243 R HA 0.518 4.858 4.340 -0.000 0.000 0.291 243 R C 0.643 176.884 176.300 -0.099 0.000 1.097 243 R CA -0.297 55.731 56.100 -0.120 0.000 0.940 243 R CB 1.857 32.107 30.300 -0.083 0.000 1.198 243 R HN 0.907 nan 8.270 nan 0.000 0.429 244 G N 1.294 110.023 108.800 -0.118 0.000 2.198 244 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.260 244 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.260 244 G C 0.025 174.873 174.900 -0.087 0.000 1.025 244 G CA 0.368 45.414 45.100 -0.091 0.000 0.769 244 G HN 0.792 nan 8.290 nan 0.000 0.507 245 A N -0.727 122.004 122.820 -0.149 0.000 2.269 245 A HA 1.027 5.346 4.320 -0.000 0.000 0.319 245 A C 0.460 177.967 177.584 -0.128 0.000 1.110 245 A CA 0.292 52.258 52.037 -0.118 0.000 0.847 245 A CB 1.610 20.483 19.000 -0.212 0.000 1.161 245 A HN 2.092 nan 8.150 nan 0.000 0.497 246 A N 0.632 123.468 122.820 0.028 0.000 2.646 246 A HA 0.543 4.863 4.320 -0.000 0.000 0.312 246 A C -1.600 176.125 177.584 0.234 0.000 1.245 246 A CA -0.274 51.786 52.037 0.040 0.000 0.755 246 A CB 0.108 19.104 19.000 -0.007 0.000 1.132 246 A HN 0.635 nan 8.150 nan 0.000 0.458 247 W N 3.384 124.663 121.300 -0.034 0.000 2.335 247 W HA 0.362 5.022 4.660 -0.000 0.000 0.307 247 W C -0.009 176.487 176.519 -0.038 0.000 1.117 247 W CA -1.306 56.022 57.345 -0.029 0.000 1.228 247 W CB 0.904 30.357 29.460 -0.012 0.000 1.240 247 W HN 0.733 nan 8.180 nan 0.000 0.468 248 N N 1.916 120.693 118.700 0.127 0.000 2.472 248 N HA 0.365 5.105 4.740 -0.000 0.000 0.277 248 N C -1.160 174.375 175.510 0.041 0.000 1.081 248 N CA -0.453 52.625 53.050 0.047 0.000 0.973 248 N CB 1.778 40.264 38.487 -0.002 0.000 1.105 248 N HN 0.076 nan 8.380 nan 0.000 0.470 249 V N 1.951 121.896 119.914 0.052 0.000 2.325 249 V HA 0.230 4.350 4.120 -0.000 0.000 0.280 249 V C -0.470 175.677 176.094 0.088 0.000 1.016 249 V CA -0.578 61.762 62.300 0.066 0.000 0.818 249 V CB 0.587 32.468 31.823 0.097 0.000 1.019 249 V HN 0.926 nan 8.190 nan 0.000 0.434 250 D N 2.194 122.658 120.400 0.107 0.000 2.640 250 D HA 0.170 4.809 4.640 -0.000 0.000 0.282 250 D C 1.170 177.616 176.300 0.243 0.000 1.558 250 D CA 0.336 54.443 54.000 0.178 0.000 0.820 250 D CB 0.137 41.017 40.800 0.135 0.000 1.243 250 D HN 0.764 nan 8.370 nan 0.000 0.456 251 G N 0.250 109.145 108.800 0.159 0.000 2.203 251 G HA2 0.001 3.960 3.960 -0.000 0.000 0.263 251 G HA3 0.001 3.960 3.960 -0.000 0.000 0.263 251 G C 1.284 176.243 174.900 0.099 0.000 1.012 251 G CA 0.876 46.048 45.100 0.119 0.000 0.749 251 G HN 1.527 nan 8.290 nan 0.000 0.512 252 G N -2.118 106.747 108.800 0.109 0.000 2.176 252 G HA2 -0.325 3.634 3.960 -0.000 0.000 0.232 252 G HA3 -0.325 3.634 3.960 -0.000 0.000 0.232 252 G C 1.291 176.285 174.900 0.157 0.000 0.986 252 G CA 0.957 46.111 45.100 0.090 0.000 0.643 252 G HN 1.170 nan 8.290 nan 0.000 0.522 253 W N 1.067 122.373 121.300 0.010 0.000 2.302 253 W HA -0.086 4.574 4.660 -0.000 0.000 0.320 253 W C 1.988 178.506 176.519 -0.001 0.000 1.241 253 W CA 2.151 59.503 57.345 0.011 0.000 1.264 253 W CB -0.635 28.827 29.460 0.002 0.000 1.154 253 W HN 0.339 nan 8.180 nan 0.000 0.483 254 L N 0.474 121.903 121.223 0.344 0.000 2.558 254 L HA 0.051 4.390 4.340 -0.000 0.000 0.225 254 L C 2.522 179.465 176.870 0.122 0.000 1.128 254 L CA 0.541 55.508 54.840 0.213 0.000 0.868 254 L CB -1.081 41.037 42.059 0.098 0.000 1.006 254 L HN -0.109 nan 8.230 nan 0.000 0.454 255 A N 0.256 123.135 122.820 0.098 0.000 2.066 255 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 255 A C 1.234 178.843 177.584 0.042 0.000 1.157 255 A CA 0.583 52.650 52.037 0.051 0.000 0.670 255 A CB -0.202 18.817 19.000 0.031 0.000 0.804 255 A HN 0.555 nan 8.150 nan 0.000 0.453 256 Q N 0.000 119.829 119.800 0.049 0.000 2.315 256 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 256 Q CA 0.000 55.820 55.803 0.029 0.000 1.022 256 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 256 Q HN 0.000 nan 8.270 nan 0.000 0.481