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 1l5t_1_A DATA FIRST_RESID 4 DATA SEQUENCE RSVQWcAVSQ PEATKcFQWQ RNMRKVRGPP VScIKRDSPI QcIQAIAENR DATA SEQUENCE ADAVTLDGGF IYEAGLAPYK LRPVAAEVYG TERQPRTHYY AVAVVKKGGS DATA SEQUENCE FQLNELQGLK ScHTGLRDTA GWNVPIGTLR PFLNWTGPPE PIEAAVARFF DATA SEQUENCE SAScVPGADK GQFPNLcRLc AGTGENKcAF SSQEPYFSYS GAFKcLRDGA DATA SEQUENCE GDVAFIREST VFEDLSDEAE RDEYELLcPD NTRKPVDKFK DcHLARVPSH DATA SEQUENCE AVVARSVNGK EDAIWNLLRQ AQEKFGKDKS PKFQLFGSPS GQKDLLFKDS DATA SEQUENCE AIGFSRVPPR IDSGLYLGSG YFTAIQNLR 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.291 176.300 -0.014 0.000 0.893 4 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 4 R CB 0.000 nan 30.300 nan 0.000 0.687 5 S N -1.337 114.353 115.700 -0.015 0.000 2.998 5 S HA 0.255 4.725 4.470 0.000 0.000 0.237 5 S C -0.912 173.677 174.600 -0.018 0.000 0.615 5 S CA -0.167 58.016 58.200 -0.028 0.000 0.917 5 S CB -0.397 62.777 63.200 -0.043 0.000 1.140 5 S HN 1.653 nan 8.310 nan 0.000 0.604 6 V N 3.832 123.736 119.914 -0.016 0.000 2.530 6 V HA 0.410 4.530 4.120 0.000 0.000 0.282 6 V C 0.553 176.662 176.094 0.025 0.000 1.048 6 V CA -0.070 62.241 62.300 0.019 0.000 0.997 6 V CB 1.409 33.278 31.823 0.077 0.000 0.987 6 V HN 0.804 nan 8.190 nan 0.000 0.477 7 Q N 4.455 124.268 119.800 0.021 0.000 2.398 7 Q HA 0.181 4.521 4.340 0.000 0.000 0.251 7 Q C -0.591 175.438 176.000 0.049 0.000 0.999 7 Q CA -0.244 55.577 55.803 0.030 0.000 0.874 7 Q CB 1.305 30.041 28.738 -0.004 0.000 1.215 7 Q HN 0.765 nan 8.270 nan 0.000 0.470 8 W N 2.244 123.504 121.300 -0.067 0.000 2.184 8 W HA 0.172 4.832 4.660 0.000 0.000 0.338 8 W C -0.443 176.048 176.519 -0.047 0.000 1.257 8 W CA -0.471 56.862 57.345 -0.020 0.000 1.243 8 W CB 1.410 30.901 29.460 0.051 0.000 1.122 8 W HN 0.485 nan 8.180 nan 0.000 0.585 9 c N 4.539 123.068 118.600 -0.118 0.000 2.301 9 c HA 0.713 5.283 4.570 0.000 0.000 0.323 9 c C 0.151 174.274 174.090 0.056 0.000 1.265 9 c CA -0.417 55.878 56.329 -0.057 0.000 1.503 9 c CB -0.613 41.795 42.510 -0.169 0.000 2.195 9 c HN 0.563 nan 8.230 nan 0.000 0.477 10 A N 4.613 127.460 122.820 0.045 0.000 2.301 10 A HA 0.511 4.831 4.320 0.000 0.000 0.298 10 A C 0.868 178.443 177.584 -0.015 0.000 1.185 10 A CA -0.085 51.967 52.037 0.024 0.000 0.830 10 A CB 0.688 19.666 19.000 -0.037 0.000 1.112 10 A HN 1.696 nan 8.150 nan 0.000 0.508 11 V N 0.914 120.818 119.914 -0.017 0.000 3.406 11 V HA 0.205 4.325 4.120 0.000 0.000 0.263 11 V C 0.779 176.862 176.094 -0.018 0.000 1.172 11 V CA 1.230 63.508 62.300 -0.037 0.000 1.140 11 V CB -1.325 30.466 31.823 -0.053 0.000 0.784 11 V HN 1.054 nan 8.190 nan 0.000 0.467 12 S N -1.656 114.040 115.700 -0.005 0.000 2.697 12 S HA 0.459 4.929 4.470 0.000 0.000 0.289 12 S C 0.443 175.050 174.600 0.011 0.000 1.149 12 S CA -0.618 57.585 58.200 0.006 0.000 0.850 12 S CB 2.102 65.311 63.200 0.015 0.000 1.151 12 S HN 0.134 nan 8.310 nan 0.000 0.491 13 Q N -0.078 119.737 119.800 0.024 0.000 2.096 13 Q HA 0.101 4.441 4.340 0.000 0.000 0.197 13 Q C -0.923 175.101 176.000 0.040 0.000 0.964 13 Q CA 1.298 57.125 55.803 0.040 0.000 0.838 13 Q CB -1.655 27.113 28.738 0.050 0.000 0.906 13 Q HN 0.590 nan 8.270 nan 0.000 0.444 14 P HA -0.151 nan 4.420 nan 0.000 0.217 14 P C 0.989 178.300 177.300 0.019 0.000 1.148 14 P CA 1.264 64.386 63.100 0.036 0.000 0.828 14 P CB -0.051 31.670 31.700 0.035 0.000 0.783 15 E N -0.629 119.572 120.200 0.003 0.000 2.072 15 E HA -0.142 4.208 4.350 0.000 0.000 0.191 15 E C 2.092 178.646 176.600 -0.075 0.000 0.985 15 E CA 1.049 57.436 56.400 -0.022 0.000 0.801 15 E CB -0.461 29.231 29.700 -0.013 0.000 0.750 15 E HN 0.125 nan 8.360 nan 0.000 0.452 16 A N 0.892 123.655 122.820 -0.095 0.000 1.873 16 A HA -0.234 4.086 4.320 0.000 0.000 0.218 16 A C 2.400 179.807 177.584 -0.295 0.000 1.193 16 A CA 2.229 54.102 52.037 -0.274 0.000 0.629 16 A CB -1.092 17.855 19.000 -0.087 0.000 0.826 16 A HN 0.212 nan 8.150 nan 0.000 0.447 17 T N -0.471 114.093 114.554 0.015 0.000 2.759 17 T HA -0.158 4.192 4.350 0.000 0.000 0.269 17 T C 1.928 176.672 174.700 0.074 0.000 1.042 17 T CA 1.695 63.879 62.100 0.141 0.000 1.140 17 T CB -0.182 68.763 68.868 0.129 0.000 0.864 17 T HN 0.620 nan 8.240 nan 0.000 0.455 18 K N 0.208 120.627 120.400 0.031 0.000 2.288 18 K HA -0.036 4.284 4.320 0.000 0.000 0.201 18 K C 2.542 179.182 176.600 0.067 0.000 1.048 18 K CA 0.737 57.077 56.287 0.089 0.000 0.956 18 K CB -0.385 32.164 32.500 0.081 0.000 0.746 18 K HN 0.374 nan 8.250 nan 0.000 0.461 19 c N 0.520 119.080 118.600 -0.067 0.000 2.486 19 c HA -0.004 4.566 4.570 0.000 0.000 0.279 19 c C 2.277 176.313 174.090 -0.090 0.000 1.302 19 c CA 0.131 56.428 56.329 -0.054 0.000 1.720 19 c CB -1.149 41.243 42.510 -0.195 0.000 2.030 19 c HN 0.508 nan 8.230 nan 0.000 0.490 20 F N 1.287 121.239 119.950 0.004 0.000 2.126 20 F HA -0.148 4.379 4.527 0.000 0.000 0.299 20 F C 2.627 178.349 175.800 -0.130 0.000 1.096 20 F CA 1.849 59.815 58.000 -0.056 0.000 1.255 20 F CB -1.387 37.592 39.000 -0.035 0.000 0.997 20 F HN 0.362 nan 8.300 nan 0.000 0.479 21 Q N -1.057 118.758 119.800 0.026 0.000 2.077 21 Q HA -0.282 4.058 4.340 0.000 0.000 0.206 21 Q C 2.235 177.848 176.000 -0.645 0.000 0.989 21 Q CA 2.092 57.760 55.803 -0.226 0.000 0.853 21 Q CB -0.576 28.100 28.738 -0.103 0.000 0.907 21 Q HN 0.568 nan 8.270 nan 0.000 0.418 22 W N 1.551 122.395 121.300 -0.760 0.000 2.379 22 W HA -0.208 4.452 4.660 0.000 0.000 0.307 22 W C 2.206 178.402 176.519 -0.538 0.000 1.200 22 W CA 1.918 58.732 57.345 -0.885 0.000 1.297 22 W CB -0.783 28.465 29.460 -0.353 0.000 1.140 22 W HN 0.267 nan 8.180 nan 0.000 0.507 23 Q N 0.842 120.474 119.800 -0.280 0.000 2.050 23 Q HA -0.269 4.072 4.340 0.000 0.000 0.202 23 Q C 2.302 178.176 176.000 -0.210 0.000 0.980 23 Q CA 2.508 58.132 55.803 -0.299 0.000 0.840 23 Q CB -0.804 27.846 28.738 -0.147 0.000 0.898 23 Q HN 0.435 nan 8.270 nan 0.000 0.424 24 R N -0.490 119.910 120.500 -0.166 0.000 2.307 24 R HA 0.012 4.352 4.340 0.000 0.000 0.199 24 R C 1.283 177.499 176.300 -0.140 0.000 1.000 24 R CA 1.014 57.040 56.100 -0.123 0.000 1.023 24 R CB -0.101 30.146 30.300 -0.088 0.000 0.908 24 R HN 0.311 nan 8.270 nan 0.000 0.473 25 N N -0.142 118.399 118.700 -0.266 0.000 2.405 25 N HA 0.036 4.776 4.740 0.000 0.000 0.175 25 N C 1.184 176.730 175.510 0.060 0.000 1.051 25 N CA 0.433 53.336 53.050 -0.245 0.000 0.899 25 N CB 0.273 38.223 38.487 -0.895 0.000 1.000 25 N HN 0.233 nan 8.380 nan 0.000 0.451 26 M N 0.426 120.017 119.600 -0.015 0.000 2.349 26 M HA 0.030 4.510 4.480 0.000 0.000 0.266 26 M C 1.985 178.315 176.300 0.050 0.000 1.076 26 M CA 0.680 56.038 55.300 0.096 0.000 1.126 26 M CB -0.699 31.857 32.600 -0.074 0.000 1.392 26 M HN 0.074 nan 8.290 nan 0.000 0.440 27 R N 0.841 121.338 120.500 -0.006 0.000 2.070 27 R HA -0.184 4.156 4.340 0.000 0.000 0.232 27 R C 2.267 178.585 176.300 0.030 0.000 1.138 27 R CA 2.003 58.100 56.100 -0.005 0.000 0.936 27 R CB -0.254 30.030 30.300 -0.027 0.000 0.839 27 R HN 0.326 nan 8.270 nan 0.000 0.429 28 K N 0.191 120.621 120.400 0.050 0.000 2.052 28 K HA -0.173 4.147 4.320 0.000 0.000 0.215 28 K C 1.617 178.263 176.600 0.078 0.000 1.053 28 K CA 2.030 58.360 56.287 0.070 0.000 0.934 28 K CB -0.521 32.043 32.500 0.106 0.000 0.717 28 K HN 0.159 nan 8.250 nan 0.000 0.450 29 V N 1.345 121.331 119.914 0.121 0.000 3.592 29 V HA 0.037 4.157 4.120 0.000 0.000 0.272 29 V C -0.202 175.918 176.094 0.043 0.000 1.228 29 V CA 0.588 62.931 62.300 0.072 0.000 1.173 29 V CB -1.266 30.597 31.823 0.067 0.000 0.873 29 V HN 0.562 nan 8.190 nan 0.000 0.476 30 R N 0.582 121.105 120.500 0.039 0.000 3.322 30 R HA -0.160 4.180 4.340 0.000 0.000 0.253 30 R C 0.394 176.704 176.300 0.017 0.000 0.987 30 R CA 0.866 56.977 56.100 0.019 0.000 0.666 30 R CB -1.774 28.532 30.300 0.011 0.000 1.072 30 R HN 0.704 nan 8.270 nan 0.000 0.447 31 G N -0.298 108.518 108.800 0.027 0.000 2.753 31 G HA2 0.727 4.687 3.960 0.000 0.000 0.285 31 G HA3 0.727 4.687 3.960 0.000 0.000 0.285 31 G C -2.420 172.477 174.900 -0.005 0.000 1.344 31 G CA -1.099 44.013 45.100 0.020 0.000 1.050 31 G HN 0.106 nan 8.290 nan 0.000 0.532 32 P HA 0.222 nan 4.420 nan 0.000 0.268 32 P C -2.515 174.731 177.300 -0.089 0.000 1.204 32 P CA -0.825 62.250 63.100 -0.040 0.000 0.768 32 P CB 0.679 32.359 31.700 -0.034 0.000 0.842 33 P HA 0.144 nan 4.420 nan 0.000 0.278 33 P C -0.826 176.358 177.300 -0.193 0.000 1.238 33 P CA -0.136 62.885 63.100 -0.132 0.000 0.794 33 P CB 1.120 32.770 31.700 -0.082 0.000 0.955 34 V N 1.938 121.684 119.914 -0.280 0.000 2.638 34 V HA 0.376 4.496 4.120 0.000 0.000 0.306 34 V C -0.336 175.637 176.094 -0.201 0.000 1.052 34 V CA -0.324 61.779 62.300 -0.328 0.000 0.885 34 V CB 2.150 33.520 31.823 -0.756 0.000 0.999 34 V HN 0.694 nan 8.190 nan 0.000 0.424 35 S N 4.647 120.293 115.700 -0.089 0.000 2.745 35 S HA 0.761 5.231 4.470 0.000 0.000 0.292 35 S C -0.597 174.020 174.600 0.028 0.000 1.133 35 S CA -0.593 57.603 58.200 -0.006 0.000 0.998 35 S CB 1.657 64.867 63.200 0.017 0.000 1.087 35 S HN 0.921 nan 8.310 nan 0.000 0.551 36 c N 1.303 119.959 118.600 0.094 0.000 2.802 36 c HA 0.705 5.275 4.570 0.000 0.000 0.307 36 c C -0.922 173.211 174.090 0.071 0.000 1.222 36 c CA -0.752 55.591 56.329 0.023 0.000 1.580 36 c CB 0.846 43.175 42.510 -0.302 0.000 2.119 36 c HN 0.659 nan 8.230 nan 0.000 0.479 37 I N 2.640 123.223 120.570 0.022 0.000 2.499 37 I HA 0.412 4.582 4.170 0.000 0.000 0.288 37 I C -0.163 175.955 176.117 0.002 0.000 1.048 37 I CA -0.502 60.815 61.300 0.027 0.000 1.062 37 I CB 1.605 39.606 38.000 0.002 0.000 1.238 37 I HN 0.605 nan 8.210 nan 0.000 0.426 38 K N 6.028 126.444 120.400 0.028 0.000 2.143 38 K HA 0.563 4.883 4.320 0.000 0.000 0.272 38 K C -0.565 176.033 176.600 -0.002 0.000 1.001 38 K CA -0.434 55.860 56.287 0.012 0.000 0.915 38 K CB 1.293 33.822 32.500 0.048 0.000 1.047 38 K HN 0.468 nan 8.250 nan 0.000 0.458 39 R N 1.239 121.727 120.500 -0.019 0.000 2.831 39 R HA 0.292 4.632 4.340 0.000 0.000 0.266 39 R C -0.300 175.981 176.300 -0.032 0.000 1.051 39 R CA -0.638 55.442 56.100 -0.033 0.000 0.943 39 R CB 0.681 30.943 30.300 -0.062 0.000 1.228 39 R HN 0.594 nan 8.270 nan 0.000 0.467 40 D N -0.402 119.976 120.400 -0.037 0.000 2.369 40 D HA 0.117 4.757 4.640 0.000 0.000 0.211 40 D C -0.169 176.103 176.300 -0.046 0.000 1.077 40 D CA 0.375 54.358 54.000 -0.029 0.000 0.842 40 D CB 0.540 41.330 40.800 -0.017 0.000 0.947 40 D HN 0.423 nan 8.370 nan 0.000 0.509 41 S N -1.303 114.348 115.700 -0.082 0.000 2.578 41 S HA 0.326 4.796 4.470 0.000 0.000 0.272 41 S C -2.702 171.764 174.600 -0.224 0.000 1.145 41 S CA -0.954 57.169 58.200 -0.128 0.000 0.835 41 S CB 2.225 65.360 63.200 -0.108 0.000 1.104 41 S HN -0.363 nan 8.310 nan 0.000 0.458 42 P HA -0.020 nan 4.420 nan 0.000 0.216 42 P C 1.456 178.437 177.300 -0.533 0.000 1.150 42 P CA 0.564 63.337 63.100 -0.545 0.000 0.837 42 P CB 0.033 31.076 31.700 -1.095 0.000 0.786 43 I N -0.380 119.885 120.570 -0.508 0.000 2.252 43 I HA -0.203 3.968 4.170 0.000 0.000 0.245 43 I C 2.234 178.197 176.117 -0.257 0.000 1.102 43 I CA 1.622 62.730 61.300 -0.320 0.000 1.385 43 I CB -1.344 36.573 38.000 -0.137 0.000 1.064 43 I HN 0.063 nan 8.210 nan 0.000 0.414 44 Q N -0.778 118.907 119.800 -0.192 0.000 2.096 44 Q HA -0.262 4.078 4.340 0.000 0.000 0.204 44 Q C 2.542 178.439 176.000 -0.173 0.000 0.982 44 Q CA 2.059 57.776 55.803 -0.144 0.000 0.850 44 Q CB -0.127 28.552 28.738 -0.099 0.000 0.901 44 Q HN 0.502 nan 8.270 nan 0.000 0.422 45 c N -0.238 118.241 118.600 -0.201 0.000 2.440 45 c HA -0.111 4.459 4.570 0.000 0.000 0.278 45 c C 2.473 176.411 174.090 -0.254 0.000 1.295 45 c CA 0.365 56.571 56.329 -0.204 0.000 1.738 45 c CB -0.751 41.637 42.510 -0.204 0.000 1.987 45 c HN 0.481 nan 8.230 nan 0.000 0.492 46 I N 0.737 121.113 120.570 -0.323 0.000 2.226 46 I HA -0.274 3.896 4.170 0.000 0.000 0.245 46 I C 2.639 178.450 176.117 -0.511 0.000 1.100 46 I CA 1.608 62.654 61.300 -0.422 0.000 1.374 46 I CB -0.463 37.225 38.000 -0.519 0.000 1.057 46 I HN 0.466 nan 8.210 nan 0.000 0.413 47 Q N 0.583 120.105 119.800 -0.462 0.000 2.050 47 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 47 Q C 2.499 178.399 176.000 -0.166 0.000 0.980 47 Q CA 1.635 57.252 55.803 -0.311 0.000 0.840 47 Q CB -0.480 28.178 28.738 -0.134 0.000 0.898 47 Q HN 0.574 nan 8.270 nan 0.000 0.424 48 A N 1.597 124.326 122.820 -0.150 0.000 1.859 48 A HA -0.249 4.071 4.320 0.000 0.000 0.218 48 A C 2.172 179.692 177.584 -0.107 0.000 1.209 48 A CA 1.846 53.819 52.037 -0.106 0.000 0.639 48 A CB -0.986 17.951 19.000 -0.105 0.000 0.835 48 A HN 0.321 nan 8.150 nan 0.000 0.450 49 I N -0.076 120.407 120.570 -0.145 0.000 2.151 49 I HA -0.343 3.827 4.170 0.000 0.000 0.243 49 I C 2.969 179.029 176.117 -0.096 0.000 1.080 49 I CA 1.308 62.527 61.300 -0.135 0.000 1.339 49 I CB -0.562 37.334 38.000 -0.174 0.000 1.039 49 I HN 0.398 nan 8.210 nan 0.000 0.409 50 A N 1.209 123.963 122.820 -0.111 0.000 1.859 50 A HA -0.251 4.069 4.320 0.000 0.000 0.218 50 A C 1.715 179.298 177.584 -0.002 0.000 1.209 50 A CA 2.148 54.166 52.037 -0.032 0.000 0.639 50 A CB -0.970 18.028 19.000 -0.003 0.000 0.835 50 A HN 0.644 nan 8.150 nan 0.000 0.450 51 E N 0.016 120.212 120.200 -0.008 0.000 2.452 51 E HA 0.096 4.446 4.350 0.000 0.000 0.293 51 E C -0.318 176.272 176.600 -0.016 0.000 1.535 51 E CA -0.174 56.227 56.400 0.001 0.000 1.816 51 E CB -0.771 28.934 29.700 0.009 0.000 1.494 51 E HN 0.459 nan 8.360 nan 0.000 0.464 52 N N 1.562 120.247 118.700 -0.024 0.000 2.677 52 N HA -0.217 4.523 4.740 0.000 0.000 0.249 52 N C 0.333 175.826 175.510 -0.030 0.000 1.073 52 N CA 0.407 53.441 53.050 -0.027 0.000 0.737 52 N CB -0.272 38.206 38.487 -0.016 0.000 0.999 52 N HN 0.389 nan 8.380 nan 0.000 0.543 53 R N -0.840 119.637 120.500 -0.038 0.000 2.223 53 R HA 0.239 4.579 4.340 0.000 0.000 0.198 53 R C 0.893 177.167 176.300 -0.043 0.000 0.984 53 R CA 0.908 56.987 56.100 -0.034 0.000 1.018 53 R CB 0.431 30.711 30.300 -0.034 0.000 0.945 53 R HN 0.325 nan 8.270 nan 0.000 0.479 54 A N -0.132 122.649 122.820 -0.065 0.000 2.552 54 A HA 0.512 4.832 4.320 0.000 0.000 0.288 54 A C -0.685 176.838 177.584 -0.102 0.000 1.193 54 A CA -0.608 51.379 52.037 -0.083 0.000 0.713 54 A CB 1.279 20.210 19.000 -0.114 0.000 1.305 54 A HN -0.081 nan 8.150 nan 0.000 0.424 55 D N -1.008 119.314 120.400 -0.130 0.000 2.469 55 D HA 0.489 5.129 4.640 0.000 0.000 0.240 55 D C 0.417 176.585 176.300 -0.220 0.000 1.087 55 D CA 1.471 55.393 54.000 -0.129 0.000 0.876 55 D CB 1.183 41.942 40.800 -0.068 0.000 1.160 55 D HN 0.870 nan 8.370 nan 0.000 0.497 56 A N -0.273 122.301 122.820 -0.410 0.000 2.599 56 A HA 0.708 5.028 4.320 0.000 0.000 0.290 56 A C -1.752 175.237 177.584 -0.991 0.000 1.101 56 A CA -0.580 51.077 52.037 -0.632 0.000 0.674 56 A CB 1.921 20.496 19.000 -0.709 0.000 1.277 56 A HN -0.043 nan 8.150 nan 0.000 0.419 57 V N 0.011 119.440 119.914 -0.808 0.000 3.036 57 V HA 0.510 4.630 4.120 0.000 0.000 0.280 57 V C -0.927 175.080 176.094 -0.146 0.000 1.497 57 V CA -0.127 61.820 62.300 -0.589 0.000 0.982 57 V CB 2.342 33.945 31.823 -0.367 0.000 1.171 57 V HN 1.284 nan 8.190 nan 0.000 0.444 58 T N 7.287 121.910 114.554 0.115 0.000 2.794 58 T HA 0.699 5.049 4.350 0.000 0.000 0.296 58 T C -0.317 174.484 174.700 0.169 0.000 0.949 58 T CA -0.058 62.207 62.100 0.275 0.000 1.101 58 T CB 0.437 69.576 68.868 0.452 0.000 0.905 58 T HN 0.500 nan 8.240 nan 0.000 0.516 59 L N 2.662 123.979 121.223 0.157 0.000 2.350 59 L HA 0.558 4.898 4.340 0.000 0.000 0.260 59 L C 0.247 177.131 176.870 0.023 0.000 1.015 59 L CA -1.392 53.509 54.840 0.102 0.000 0.821 59 L CB 1.741 43.875 42.059 0.125 0.000 1.370 59 L HN 0.647 nan 8.230 nan 0.000 0.416 60 D N 0.440 120.781 120.400 -0.098 0.000 2.411 60 D HA 0.098 4.738 4.640 0.000 0.000 0.251 60 D C 1.031 177.388 176.300 0.096 0.000 1.201 60 D CA 0.046 53.918 54.000 -0.213 0.000 0.996 60 D CB 1.473 42.126 40.800 -0.245 0.000 1.101 60 D HN 0.568 nan 8.370 nan 0.000 0.504 61 G N 0.163 109.090 108.800 0.211 0.000 2.553 61 G HA2 -0.291 3.669 3.960 0.000 0.000 0.218 61 G HA3 -0.291 3.669 3.960 0.000 0.000 0.218 61 G C 1.461 176.354 174.900 -0.011 0.000 1.195 61 G CA 1.599 46.805 45.100 0.176 0.000 0.779 61 G HN 0.677 nan 8.290 nan 0.000 0.577 62 G N 0.492 109.242 108.800 -0.084 0.000 2.599 62 G HA2 -0.262 3.698 3.960 0.000 0.000 0.219 62 G HA3 -0.262 3.698 3.960 0.000 0.000 0.219 62 G C 1.607 176.381 174.900 -0.211 0.000 1.193 62 G CA 1.196 46.148 45.100 -0.246 0.000 0.778 62 G HN 0.338 nan 8.290 nan 0.000 0.589 63 F N 0.795 120.780 119.950 0.058 0.000 2.407 63 F HA 0.219 4.746 4.527 0.000 0.000 0.299 63 F C 2.623 178.455 175.800 0.054 0.000 1.097 63 F CA -0.202 57.827 58.000 0.049 0.000 1.422 63 F CB -0.194 38.811 39.000 0.009 0.000 1.067 63 F HN 0.084 nan 8.300 nan 0.000 0.539 64 I N -1.214 119.476 120.570 0.200 0.000 2.286 64 I HA -0.356 3.814 4.170 0.000 0.000 0.248 64 I C 2.421 178.636 176.117 0.164 0.000 1.115 64 I CA 1.553 62.949 61.300 0.161 0.000 1.392 64 I CB -0.654 37.456 38.000 0.184 0.000 1.065 64 I HN 0.150 nan 8.210 nan 0.000 0.418 65 Y N 2.077 122.392 120.300 0.024 0.000 2.089 65 Y HA -0.327 4.223 4.550 0.000 0.000 0.282 65 Y C 2.574 178.507 175.900 0.054 0.000 1.139 65 Y CA 2.229 60.322 58.100 -0.012 0.000 1.123 65 Y CB -0.336 37.997 38.460 -0.212 0.000 0.980 65 Y HN 0.078 nan 8.280 nan 0.000 0.493 66 E N 0.072 120.359 120.200 0.145 0.000 2.058 66 E HA -0.230 4.120 4.350 0.000 0.000 0.194 66 E C 2.293 179.005 176.600 0.187 0.000 0.997 66 E CA 1.703 58.206 56.400 0.173 0.000 0.801 66 E CB -0.554 29.364 29.700 0.364 0.000 0.746 66 E HN 0.552 nan 8.360 nan 0.000 0.450 67 A N -0.025 122.898 122.820 0.172 0.000 1.933 67 A HA -0.095 4.225 4.320 0.000 0.000 0.218 67 A C 2.368 180.049 177.584 0.162 0.000 1.175 67 A CA 1.712 53.833 52.037 0.140 0.000 0.628 67 A CB -1.088 17.934 19.000 0.036 0.000 0.814 67 A HN 0.409 nan 8.150 nan 0.000 0.444 68 G N -0.843 107.994 108.800 0.062 0.000 2.534 68 G HA2 0.196 4.156 3.960 0.000 0.000 0.217 68 G HA3 0.196 4.156 3.960 0.000 0.000 0.217 68 G C 0.670 175.561 174.900 -0.015 0.000 1.128 68 G CA -0.015 45.099 45.100 0.024 0.000 0.784 68 G HN 0.421 nan 8.290 nan 0.000 0.542 69 L N 1.048 122.233 121.223 -0.062 0.000 2.439 69 L HA 0.445 4.785 4.340 0.000 0.000 0.269 69 L C 1.080 177.857 176.870 -0.155 0.000 1.179 69 L CA -0.823 53.941 54.840 -0.128 0.000 0.828 69 L CB 0.931 42.882 42.059 -0.180 0.000 1.106 69 L HN 0.121 nan 8.230 nan 0.000 0.467 70 A N 4.253 126.977 122.820 -0.161 0.000 2.483 70 A HA 0.261 4.581 4.320 0.000 0.000 0.238 70 A C -1.585 175.761 177.584 -0.396 0.000 1.070 70 A CA -0.769 51.143 52.037 -0.209 0.000 0.770 70 A CB -0.299 18.623 19.000 -0.131 0.000 1.008 70 A HN 0.654 nan 8.150 nan 0.000 0.497 71 P HA 0.141 nan 4.420 nan 0.000 0.249 71 P C -0.368 176.786 177.300 -0.244 0.000 1.583 71 P CA 0.386 63.286 63.100 -0.333 0.000 0.988 71 P CB -0.040 31.509 31.700 -0.252 0.000 1.530 72 Y N 0.235 120.517 120.300 -0.030 0.000 2.314 72 Y HA 0.188 4.738 4.550 0.000 0.000 0.294 72 Y C 1.307 177.187 175.900 -0.034 0.000 1.139 72 Y CA -0.116 57.964 58.100 -0.032 0.000 1.162 72 Y CB -0.706 37.734 38.460 -0.034 0.000 1.121 72 Y HN -0.164 nan 8.280 nan 0.000 0.529 73 K N 0.193 120.656 120.400 0.105 0.000 3.071 73 K HA -0.153 4.168 4.320 0.000 0.000 0.265 73 K C -0.850 175.778 176.600 0.047 0.000 1.060 73 K CA 0.325 56.639 56.287 0.046 0.000 0.767 73 K CB -2.174 30.337 32.500 0.019 0.000 1.241 73 K HN 0.267 nan 8.250 nan 0.000 0.486 74 L N 0.124 121.384 121.223 0.063 0.000 2.456 74 L HA 0.503 4.843 4.340 0.000 0.000 0.257 74 L C 0.888 177.758 176.870 0.000 0.000 1.162 74 L CA -0.589 54.261 54.840 0.017 0.000 0.808 74 L CB 1.109 43.163 42.059 -0.010 0.000 1.136 74 L HN 0.326 nan 8.230 nan 0.000 0.466 75 R N 1.111 121.597 120.500 -0.022 0.000 2.668 75 R HA 0.547 4.888 4.340 0.000 0.000 0.272 75 R C -3.018 173.241 176.300 -0.069 0.000 1.019 75 R CA -1.743 54.337 56.100 -0.035 0.000 0.894 75 R CB 1.934 32.221 30.300 -0.022 0.000 1.228 75 R HN 0.203 nan 8.270 nan 0.000 0.460 76 P HA -0.009 nan 4.420 nan 0.000 0.276 76 P C 0.298 177.538 177.300 -0.100 0.000 1.230 76 P CA -0.379 62.602 63.100 -0.198 0.000 0.776 76 P CB 1.634 32.993 31.700 -0.567 0.000 0.888 77 V N 0.258 120.155 119.914 -0.029 0.000 3.539 77 V HA 0.655 4.775 4.120 0.000 0.000 0.262 77 V C 0.241 176.382 176.094 0.079 0.000 1.381 77 V CA 0.600 62.908 62.300 0.013 0.000 1.060 77 V CB 0.019 31.865 31.823 0.038 0.000 0.842 77 V HN 0.579 nan 8.190 nan 0.000 0.445 78 A N 0.484 123.405 122.820 0.169 0.000 2.437 78 A HA 0.936 5.256 4.320 0.000 0.000 0.293 78 A C -0.450 177.359 177.584 0.374 0.000 1.038 78 A CA 0.065 52.306 52.037 0.340 0.000 0.708 78 A CB 1.489 20.773 19.000 0.472 0.000 1.251 78 A HN 1.485 nan 8.150 nan 0.000 0.409 79 A N 2.279 125.336 122.820 0.395 0.000 2.304 79 A HA 0.672 4.992 4.320 0.000 0.000 0.323 79 A C 0.066 177.824 177.584 0.289 0.000 1.195 79 A CA -0.479 51.768 52.037 0.351 0.000 0.826 79 A CB 0.280 19.473 19.000 0.322 0.000 1.184 79 A HN 0.841 nan 8.150 nan 0.000 0.496 80 E N 0.342 120.659 120.200 0.195 0.000 2.438 80 E HA 0.264 4.614 4.350 0.000 0.000 0.261 80 E C -0.861 175.434 176.600 -0.509 0.000 1.103 80 E CA 0.342 56.617 56.400 -0.208 0.000 0.959 80 E CB 0.776 30.368 29.700 -0.179 0.000 0.958 80 E HN 0.339 nan 8.360 nan 0.000 0.447 81 V N 3.294 122.772 119.914 -0.727 0.000 2.482 81 V HA 0.235 4.356 4.120 0.000 0.000 0.295 81 V C -1.236 174.462 176.094 -0.661 0.000 1.026 81 V CA -0.591 61.339 62.300 -0.617 0.000 0.856 81 V CB 0.518 32.151 31.823 -0.317 0.000 1.001 81 V HN 0.490 nan 8.190 nan 0.000 0.424 82 Y N 2.606 122.807 120.300 -0.165 0.000 2.545 82 Y HA 0.924 5.474 4.550 0.000 0.000 0.324 82 Y C 1.110 176.918 175.900 -0.153 0.000 1.220 82 Y CA 0.131 58.123 58.100 -0.179 0.000 1.290 82 Y CB 1.052 39.423 38.460 -0.148 0.000 1.355 82 Y HN 0.907 nan 8.280 nan 0.000 0.516 83 G N -0.007 108.815 108.800 0.037 0.000 2.475 83 G HA2 0.042 4.002 3.960 0.000 0.000 0.223 83 G HA3 0.042 4.002 3.960 0.000 0.000 0.223 83 G C -0.399 174.466 174.900 -0.058 0.000 1.201 83 G CA -0.383 44.698 45.100 -0.032 0.000 0.962 83 G HN 1.221 nan 8.290 nan 0.000 0.586 84 T N -1.884 112.633 114.554 -0.061 0.000 2.930 84 T HA 0.657 5.007 4.350 0.000 0.000 0.290 84 T C 1.385 176.048 174.700 -0.061 0.000 1.052 84 T CA 0.742 62.805 62.100 -0.061 0.000 1.017 84 T CB 2.083 70.922 68.868 -0.049 0.000 1.137 84 T HN 1.252 nan 8.240 nan 0.000 0.511 85 E N 1.592 121.758 120.200 -0.056 0.000 2.118 85 E HA -0.268 4.082 4.350 0.000 0.000 0.195 85 E C 1.886 178.465 176.600 -0.034 0.000 0.992 85 E CA 0.934 57.307 56.400 -0.045 0.000 0.804 85 E CB -0.362 29.317 29.700 -0.035 0.000 0.741 85 E HN 0.734 nan 8.360 nan 0.000 0.458 86 R N 0.861 121.342 120.500 -0.032 0.000 2.070 86 R HA -0.077 4.263 4.340 0.000 0.000 0.233 86 R C 0.914 177.196 176.300 -0.031 0.000 1.137 86 R CA 1.315 57.398 56.100 -0.027 0.000 0.945 86 R CB 0.029 30.313 30.300 -0.026 0.000 0.845 86 R HN 0.213 nan 8.270 nan 0.000 0.430 87 Q N 1.224 121.000 119.800 -0.039 0.000 2.907 87 Q HA 0.340 4.681 4.340 0.000 0.000 0.262 87 Q C -2.462 173.506 176.000 -0.054 0.000 0.997 87 Q CA -2.124 53.652 55.803 -0.044 0.000 0.797 87 Q CB 1.946 30.656 28.738 -0.046 0.000 1.228 87 Q HN 0.208 nan 8.270 nan 0.000 0.466 88 P HA 0.200 nan 4.420 nan 0.000 0.282 88 P C -1.191 176.062 177.300 -0.078 0.000 1.249 88 P CA -0.261 62.797 63.100 -0.070 0.000 0.806 88 P CB 0.903 32.564 31.700 -0.066 0.000 0.984 89 R N -0.810 119.638 120.500 -0.087 0.000 2.548 89 R HA 0.544 4.884 4.340 0.000 0.000 0.280 89 R C 0.067 176.305 176.300 -0.103 0.000 1.061 89 R CA -0.718 55.313 56.100 -0.115 0.000 0.915 89 R CB 0.441 30.678 30.300 -0.104 0.000 1.210 89 R HN 0.369 nan 8.270 nan 0.000 0.442 90 T N -1.280 113.195 114.554 -0.132 0.000 3.134 90 T HA 0.215 4.565 4.350 0.000 0.000 0.260 90 T C 0.311 175.063 174.700 0.087 0.000 1.027 90 T CA 0.154 62.232 62.100 -0.036 0.000 0.913 90 T CB -0.590 68.303 68.868 0.042 0.000 1.046 90 T HN 0.873 nan 8.240 nan 0.000 0.553 91 H N -1.344 117.743 119.070 0.028 0.000 2.838 91 H HA 0.442 4.998 4.556 0.000 0.000 0.269 91 H C -1.873 173.464 175.328 0.014 0.000 1.463 91 H CA -1.239 54.786 56.048 -0.039 0.000 1.141 91 H CB 0.269 29.893 29.762 -0.231 0.000 1.821 91 H HN 0.268 nan 8.280 nan 0.000 0.544 92 Y N -1.090 119.222 120.300 0.020 0.000 2.705 92 Y HA 0.680 5.230 4.550 0.000 0.000 0.332 92 Y C -2.294 173.456 175.900 -0.249 0.000 1.221 92 Y CA -1.353 56.704 58.100 -0.072 0.000 1.059 92 Y CB 1.094 39.502 38.460 -0.088 0.000 1.298 92 Y HN 0.527 nan 8.280 nan 0.000 0.459 93 Y N 1.181 121.521 120.300 0.068 0.000 2.364 93 Y HA 0.750 5.301 4.550 0.000 0.000 0.340 93 Y C 0.048 176.032 175.900 0.141 0.000 0.975 93 Y CA -0.951 57.112 58.100 -0.061 0.000 1.089 93 Y CB 2.136 40.550 38.460 -0.077 0.000 1.192 93 Y HN 0.897 nan 8.280 nan 0.000 0.454 94 A N 3.530 126.473 122.820 0.205 0.000 2.309 94 A HA 0.661 4.981 4.320 0.000 0.000 0.290 94 A C -0.442 177.300 177.584 0.265 0.000 1.206 94 A CA -0.490 51.706 52.037 0.266 0.000 0.850 94 A CB -0.300 18.803 19.000 0.170 0.000 1.118 94 A HN 0.692 nan 8.150 nan 0.000 0.523 95 V N -0.281 119.770 119.914 0.229 0.000 2.864 95 V HA 0.910 5.030 4.120 0.000 0.000 0.314 95 V C 0.126 176.313 176.094 0.155 0.000 1.073 95 V CA -0.560 61.851 62.300 0.185 0.000 0.956 95 V CB 1.607 33.497 31.823 0.112 0.000 1.023 95 V HN 1.406 nan 8.190 nan 0.000 0.435 96 A N 3.473 126.375 122.820 0.138 0.000 2.412 96 A HA 0.759 5.080 4.320 0.000 0.000 0.334 96 A C -0.216 177.333 177.584 -0.059 0.000 1.419 96 A CA -0.504 51.564 52.037 0.052 0.000 0.930 96 A CB 0.093 19.210 19.000 0.195 0.000 1.149 96 A HN 1.184 nan 8.150 nan 0.000 0.515 97 V N 2.292 122.119 119.914 -0.146 0.000 2.863 97 V HA 0.683 4.803 4.120 0.000 0.000 0.307 97 V C 0.486 176.550 176.094 -0.050 0.000 1.061 97 V CA -0.288 61.956 62.300 -0.095 0.000 1.024 97 V CB 1.067 32.795 31.823 -0.159 0.000 1.049 97 V HN 1.042 nan 8.190 nan 0.000 0.471 98 V N -0.423 119.525 119.914 0.057 0.000 3.232 98 V HA 0.611 4.731 4.120 0.000 0.000 0.303 98 V C -0.922 175.302 176.094 0.216 0.000 1.311 98 V CA -1.289 61.073 62.300 0.104 0.000 1.061 98 V CB 2.142 33.968 31.823 0.006 0.000 1.085 98 V HN 0.731 nan 8.190 nan 0.000 0.447 99 K N 1.796 122.282 120.400 0.144 0.000 2.234 99 K HA 0.342 4.662 4.320 0.000 0.000 0.282 99 K C -0.201 176.335 176.600 -0.107 0.000 1.039 99 K CA -0.522 55.742 56.287 -0.038 0.000 0.928 99 K CB 1.622 34.073 32.500 -0.081 0.000 1.039 99 K HN 0.814 nan 8.250 nan 0.000 0.470 100 K N 0.650 120.948 120.400 -0.170 0.000 2.469 100 K HA -0.024 4.296 4.320 0.000 0.000 0.274 100 K C 0.699 177.227 176.600 -0.120 0.000 0.983 100 K CA 1.245 57.452 56.287 -0.135 0.000 0.974 100 K CB 0.265 32.688 32.500 -0.127 0.000 0.913 100 K HN 0.825 nan 8.250 nan 0.000 0.493 101 G N 1.943 110.681 108.800 -0.102 0.000 2.284 101 G HA2 -0.170 3.791 3.960 0.000 0.000 0.201 101 G HA3 -0.170 3.791 3.960 0.000 0.000 0.201 101 G C 0.339 175.202 174.900 -0.063 0.000 0.998 101 G CA -0.136 44.919 45.100 -0.074 0.000 0.651 101 G HN 0.961 nan 8.290 nan 0.000 0.489 102 G N -0.028 108.712 108.800 -0.100 0.000 2.588 102 G HA2 0.595 4.555 3.960 0.000 0.000 0.281 102 G HA3 0.595 4.555 3.960 0.000 0.000 0.281 102 G C 1.056 175.863 174.900 -0.155 0.000 1.236 102 G CA 0.969 46.013 45.100 -0.092 0.000 0.969 102 G HN 1.339 nan 8.290 nan 0.000 0.504 103 S N -1.537 114.113 115.700 -0.083 0.000 2.628 103 S HA 0.227 4.697 4.470 0.000 0.000 0.246 103 S C 0.591 175.154 174.600 -0.062 0.000 1.062 103 S CA -0.438 57.720 58.200 -0.070 0.000 1.028 103 S CB -0.310 62.896 63.200 0.010 0.000 0.985 103 S HN 0.693 nan 8.310 nan 0.000 0.551 104 F N 2.829 122.772 119.950 -0.011 0.000 2.553 104 F HA 0.683 5.210 4.527 0.000 0.000 0.356 104 F C 0.400 176.197 175.800 -0.005 0.000 1.142 104 F CA -0.606 57.386 58.000 -0.013 0.000 1.322 104 F CB 0.365 39.354 39.000 -0.018 0.000 1.126 104 F HN -0.026 nan 8.300 nan 0.000 0.599 105 Q N 2.054 121.922 119.800 0.113 0.000 2.486 105 Q HA 0.297 4.637 4.340 0.000 0.000 0.274 105 Q C 0.854 176.929 176.000 0.126 0.000 1.076 105 Q CA -0.935 54.896 55.803 0.047 0.000 0.872 105 Q CB 1.244 29.998 28.738 0.027 0.000 1.383 105 Q HN 0.829 nan 8.270 nan 0.000 0.478 106 L N 1.759 123.040 121.223 0.097 0.000 2.187 106 L HA -0.190 4.150 4.340 0.000 0.000 0.213 106 L C 1.336 178.182 176.870 -0.041 0.000 1.100 106 L CA 2.195 57.104 54.840 0.115 0.000 0.765 106 L CB -0.737 41.408 42.059 0.143 0.000 0.904 106 L HN 0.786 nan 8.230 nan 0.000 0.437 107 N N -1.286 117.372 118.700 -0.071 0.000 2.383 107 N HA -0.042 4.698 4.740 0.000 0.000 0.192 107 N C 0.066 175.375 175.510 -0.335 0.000 1.141 107 N CA 0.421 53.279 53.050 -0.320 0.000 0.851 107 N CB 0.016 38.554 38.487 0.086 0.000 0.976 107 N HN 0.544 nan 8.380 nan 0.000 0.465 108 E N 0.620 120.734 120.200 -0.143 0.000 3.428 108 E HA 0.131 4.481 4.350 0.000 0.000 0.191 108 E C 0.243 176.806 176.600 -0.061 0.000 0.980 108 E CA -0.182 56.176 56.400 -0.069 0.000 1.305 108 E CB 0.108 29.830 29.700 0.038 0.000 1.105 108 E HN 0.329 nan 8.360 nan 0.000 0.455 109 L N 0.540 121.720 121.223 -0.072 0.000 2.591 109 L HA 0.101 4.441 4.340 0.000 0.000 0.228 109 L C 1.206 177.804 176.870 -0.453 0.000 1.133 109 L CA 0.161 54.969 54.840 -0.054 0.000 0.880 109 L CB -0.279 41.948 42.059 0.280 0.000 1.033 109 L HN 0.258 nan 8.230 nan 0.000 0.450 110 Q N 0.967 120.353 119.800 -0.690 0.000 2.289 110 Q HA 0.245 4.585 4.340 0.000 0.000 0.273 110 Q C 1.211 176.859 176.000 -0.587 0.000 1.029 110 Q CA 1.027 56.145 55.803 -1.142 0.000 0.896 110 Q CB 0.674 29.038 28.738 -0.623 0.000 1.182 110 Q HN 0.345 nan 8.270 nan 0.000 0.385 111 G N 3.080 111.562 108.800 -0.531 0.000 2.253 111 G HA2 -0.273 3.687 3.960 0.000 0.000 0.251 111 G HA3 -0.273 3.687 3.960 0.000 0.000 0.251 111 G C 0.067 174.871 174.900 -0.160 0.000 0.998 111 G CA 0.273 45.223 45.100 -0.249 0.000 0.621 111 G HN 0.545 nan 8.290 nan 0.000 0.524 112 L N -0.262 120.857 121.223 -0.173 0.000 2.505 112 L HA 0.577 4.917 4.340 0.000 0.000 0.226 112 L C 0.825 177.714 176.870 0.032 0.000 1.211 112 L CA -0.525 54.236 54.840 -0.132 0.000 0.828 112 L CB 0.281 42.167 42.059 -0.289 0.000 1.331 112 L HN 0.037 nan 8.230 nan 0.000 0.513 113 K N 0.052 120.430 120.400 -0.037 0.000 2.182 113 K HA 0.421 4.741 4.320 0.000 0.000 0.262 113 K C -0.738 175.775 176.600 -0.144 0.000 0.957 113 K CA -0.433 55.829 56.287 -0.040 0.000 0.842 113 K CB 1.785 34.260 32.500 -0.041 0.000 1.099 113 K HN 0.645 nan 8.250 nan 0.000 0.438 114 S N 0.310 115.849 115.700 -0.267 0.000 2.607 114 S HA 0.607 5.077 4.470 0.000 0.000 0.303 114 S C -0.628 173.868 174.600 -0.173 0.000 1.086 114 S CA -0.850 57.118 58.200 -0.387 0.000 0.995 114 S CB 1.155 63.859 63.200 -0.826 0.000 1.084 114 S HN 0.599 nan 8.310 nan 0.000 0.507 115 c N 2.896 121.342 118.600 -0.257 0.000 2.344 115 c HA 0.576 5.146 4.570 0.000 0.000 0.326 115 c C -0.365 173.656 174.090 -0.115 0.000 1.201 115 c CA -0.592 55.666 56.329 -0.119 0.000 1.410 115 c CB -0.604 41.786 42.510 -0.199 0.000 2.070 115 c HN 0.894 nan 8.230 nan 0.000 0.445 116 H N 1.549 120.679 119.070 0.100 0.000 2.472 116 H HA 0.233 4.789 4.556 0.000 0.000 0.338 116 H C 1.093 176.448 175.328 0.044 0.000 1.133 116 H CA -0.011 56.138 56.048 0.169 0.000 1.216 116 H CB 2.064 31.997 29.762 0.286 0.000 1.497 116 H HN 0.717 nan 8.280 nan 0.000 0.500 117 T N 0.731 115.307 114.554 0.037 0.000 2.652 117 T HA -0.002 4.348 4.350 0.000 0.000 0.267 117 T C 1.089 175.718 174.700 -0.118 0.000 1.039 117 T CA 0.857 62.831 62.100 -0.211 0.000 1.153 117 T CB 0.026 68.567 68.868 -0.545 0.000 0.863 117 T HN 0.713 nan 8.240 nan 0.000 0.428 118 G N 0.289 109.141 108.800 0.087 0.000 2.601 118 G HA2 0.500 4.460 3.960 0.000 0.000 0.291 118 G HA3 0.500 4.460 3.960 0.000 0.000 0.291 118 G C -1.878 173.120 174.900 0.164 0.000 1.456 118 G CA -0.940 44.343 45.100 0.306 0.000 0.804 118 G HN 0.454 nan 8.290 nan 0.000 0.499 119 L N 0.797 122.025 121.223 0.007 0.000 2.410 119 L HA 0.575 4.915 4.340 0.000 0.000 0.273 119 L C 1.573 178.145 176.870 -0.496 0.000 1.152 119 L CA 0.588 55.079 54.840 -0.582 0.000 0.855 119 L CB 0.028 41.721 42.059 -0.611 0.000 1.129 119 L HN 0.857 nan 8.230 nan 0.000 0.463 120 R N 1.233 121.281 120.500 -0.753 0.000 4.016 120 R HA -0.255 4.085 4.340 0.000 0.000 0.385 120 R C -0.144 176.203 176.300 0.077 0.000 1.158 120 R CA 1.384 57.372 56.100 -0.187 0.000 1.117 120 R CB -1.782 28.403 30.300 -0.191 0.000 1.635 120 R HN 0.977 nan 8.270 nan 0.000 0.560 121 D N -0.946 119.528 120.400 0.122 0.000 2.362 121 D HA 0.092 4.732 4.640 0.000 0.000 0.242 121 D C 1.067 177.502 176.300 0.226 0.000 1.132 121 D CA 0.402 54.507 54.000 0.174 0.000 0.907 121 D CB 1.063 41.950 40.800 0.146 0.000 1.195 121 D HN -0.018 nan 8.370 nan 0.000 0.429 122 T N 2.221 116.898 114.554 0.205 0.000 2.614 122 T HA -0.151 4.199 4.350 0.000 0.000 0.263 122 T C 1.839 176.636 174.700 0.162 0.000 1.055 122 T CA 1.843 64.058 62.100 0.193 0.000 1.162 122 T CB -0.653 68.334 68.868 0.197 0.000 0.863 122 T HN 0.610 nan 8.240 nan 0.000 0.414 123 A N 1.054 123.997 122.820 0.205 0.000 1.873 123 A HA 0.151 4.471 4.320 0.000 0.000 0.215 123 A C 2.459 180.135 177.584 0.154 0.000 1.186 123 A CA 1.769 53.937 52.037 0.218 0.000 0.616 123 A CB -1.136 18.075 19.000 0.351 0.000 0.823 123 A HN 0.538 nan 8.150 nan 0.000 0.442 124 G N -3.458 105.411 108.800 0.114 0.000 2.920 124 G HA2 0.140 4.100 3.960 0.000 0.000 0.208 124 G HA3 0.140 4.100 3.960 0.000 0.000 0.208 124 G C 0.904 176.065 174.900 0.436 0.000 1.159 124 G CA 0.669 45.887 45.100 0.196 0.000 0.784 124 G HN 0.645 nan 8.290 nan 0.000 0.535 125 W N -0.638 120.708 121.300 0.077 0.000 5.120 125 W HA 0.009 4.669 4.660 0.000 0.000 0.169 125 W C 1.032 177.537 176.519 -0.024 0.000 3.038 125 W CA 0.122 57.495 57.345 0.048 0.000 1.923 125 W CB -0.386 29.086 29.460 0.020 0.000 1.318 125 W HN 0.040 nan 8.180 nan 0.000 0.926 126 N N 1.531 120.317 118.700 0.143 0.000 2.094 126 N HA -0.163 4.577 4.740 0.000 0.000 0.191 126 N C 1.494 176.964 175.510 -0.067 0.000 1.023 126 N CA 2.173 55.230 53.050 0.011 0.000 0.857 126 N CB -0.823 37.758 38.487 0.157 0.000 1.013 126 N HN 0.035 nan 8.380 nan 0.000 0.426 127 V N 2.413 122.310 119.914 -0.029 0.000 2.255 127 V HA -0.102 4.019 4.120 0.000 0.000 0.243 127 V C -0.604 175.412 176.094 -0.130 0.000 1.038 127 V CA 1.641 63.914 62.300 -0.045 0.000 1.008 127 V CB -1.363 30.442 31.823 -0.031 0.000 0.645 127 V HN 0.256 nan 8.190 nan 0.000 0.449 128 P HA -0.132 nan 4.420 nan 0.000 0.214 128 P C 1.767 178.803 177.300 -0.441 0.000 1.162 128 P CA 1.624 64.459 63.100 -0.442 0.000 0.879 128 P CB -0.092 31.003 31.700 -1.008 0.000 0.786 129 I N -0.060 120.165 120.570 -0.575 0.000 2.394 129 I HA -0.071 4.100 4.170 0.000 0.000 0.251 129 I C 2.636 178.485 176.117 -0.446 0.000 1.136 129 I CA 1.530 62.448 61.300 -0.638 0.000 1.425 129 I CB -2.291 35.005 38.000 -1.174 0.000 1.079 129 I HN 0.021 nan 8.210 nan 0.000 0.425 130 G N 0.300 108.892 108.800 -0.347 0.000 2.448 130 G HA2 -0.168 3.792 3.960 0.000 0.000 0.218 130 G HA3 -0.168 3.792 3.960 0.000 0.000 0.218 130 G C 1.649 176.456 174.900 -0.154 0.000 1.135 130 G CA 1.102 46.070 45.100 -0.220 0.000 0.784 130 G HN 0.345 nan 8.290 nan 0.000 0.543 131 T N 1.443 115.921 114.554 -0.127 0.000 2.812 131 T HA 0.033 4.383 4.350 0.000 0.000 0.264 131 T C 2.279 176.962 174.700 -0.028 0.000 1.042 131 T CA 0.459 62.530 62.100 -0.049 0.000 1.140 131 T CB -0.164 68.708 68.868 0.007 0.000 0.870 131 T HN 0.140 nan 8.240 nan 0.000 0.445 132 L N 1.235 122.436 121.223 -0.036 0.000 2.549 132 L HA 0.041 4.381 4.340 0.000 0.000 0.229 132 L C 2.615 179.409 176.870 -0.127 0.000 1.158 132 L CA 0.384 55.271 54.840 0.079 0.000 0.842 132 L CB -0.517 41.472 42.059 -0.118 0.000 0.952 132 L HN 0.182 nan 8.230 nan 0.000 0.452 133 R N 1.657 122.027 120.500 -0.216 0.000 2.159 133 R HA -0.212 4.128 4.340 0.000 0.000 0.252 133 R C -0.642 175.496 176.300 -0.270 0.000 1.144 133 R CA 2.182 58.152 56.100 -0.216 0.000 0.961 133 R CB -1.653 28.561 30.300 -0.143 0.000 0.877 133 R HN 0.166 nan 8.270 nan 0.000 0.444 134 P HA -0.147 nan 4.420 nan 0.000 0.217 134 P C 0.475 177.455 177.300 -0.534 0.000 1.148 134 P CA 1.536 64.319 63.100 -0.529 0.000 0.828 134 P CB -0.137 31.083 31.700 -0.799 0.000 0.783 135 F N -2.116 117.721 119.950 -0.190 0.000 2.797 135 F HA 0.137 4.664 4.527 0.000 0.000 0.302 135 F C 1.059 176.683 175.800 -0.294 0.000 1.130 135 F CA -0.245 57.634 58.000 -0.201 0.000 1.387 135 F CB -0.739 38.119 39.000 -0.236 0.000 1.107 135 F HN -0.233 nan 8.300 nan 0.000 0.577 136 L N 1.598 122.701 121.223 -0.201 0.000 2.319 136 L HA 0.118 4.458 4.340 0.000 0.000 0.280 136 L C 0.751 177.634 176.870 0.023 0.000 1.099 136 L CA -0.129 54.617 54.840 -0.157 0.000 0.828 136 L CB 0.469 42.419 42.059 -0.182 0.000 1.150 136 L HN 0.175 nan 8.230 nan 0.000 0.442 137 N N 3.713 122.460 118.700 0.078 0.000 2.895 137 N HA 0.019 4.759 4.740 0.000 0.000 0.277 137 N C -1.431 174.193 175.510 0.191 0.000 1.185 137 N CA -0.428 52.688 53.050 0.111 0.000 1.106 137 N CB 0.300 38.850 38.487 0.105 0.000 1.422 137 N HN 0.514 nan 8.380 nan 0.000 0.521 138 W N 4.251 125.524 121.300 -0.044 0.000 2.647 138 W HA 0.251 4.911 4.660 0.000 0.000 0.328 138 W C -0.173 176.324 176.519 -0.036 0.000 1.018 138 W CA -0.629 56.693 57.345 -0.039 0.000 1.245 138 W CB 0.654 30.075 29.460 -0.065 0.000 1.356 138 W HN 0.224 nan 8.180 nan 0.000 0.443 139 T N 2.218 116.580 114.554 -0.320 0.000 2.726 139 T HA 0.575 4.925 4.350 0.000 0.000 0.294 139 T C 0.923 174.933 174.700 -1.149 0.000 1.013 139 T CA 0.237 62.037 62.100 -0.499 0.000 0.996 139 T CB 0.779 69.487 68.868 -0.268 0.000 1.016 139 T HN 0.636 nan 8.240 nan 0.000 0.529 140 G N 0.799 109.075 108.800 -0.873 0.000 2.441 140 G HA2 0.459 4.419 3.960 0.000 0.000 0.258 140 G HA3 0.459 4.419 3.960 0.000 0.000 0.258 140 G C -2.303 172.211 174.900 -0.644 0.000 1.487 140 G CA -1.178 43.273 45.100 -1.082 0.000 1.058 140 G HN 0.698 nan 8.290 nan 0.000 0.552 141 P HA 0.122 nan 4.420 nan 0.000 0.271 141 P C -1.601 175.681 177.300 -0.030 0.000 1.238 141 P CA -0.445 62.659 63.100 0.007 0.000 0.794 141 P CB 0.290 32.015 31.700 0.041 0.000 0.959 142 P HA 0.014 nan 4.420 nan 0.000 0.249 142 P C 0.123 177.521 177.300 0.163 0.000 1.229 142 P CA 0.486 63.641 63.100 0.091 0.000 0.788 142 P CB 0.163 31.904 31.700 0.068 0.000 1.072 143 E N 3.151 123.467 120.200 0.192 0.000 2.351 143 E HA 0.110 4.460 4.350 0.000 0.000 0.266 143 E C -1.950 174.930 176.600 0.467 0.000 1.031 143 E CA -2.027 54.550 56.400 0.295 0.000 0.911 143 E CB 0.466 30.339 29.700 0.289 0.000 0.986 143 E HN 0.128 nan 8.360 nan 0.000 0.446 144 P HA -0.037 nan 4.420 nan 0.000 0.271 144 P C 0.657 177.891 177.300 -0.111 0.000 1.216 144 P CA -0.182 63.004 63.100 0.143 0.000 0.776 144 P CB 0.861 32.629 31.700 0.114 0.000 0.881 145 I N 2.764 123.079 120.570 -0.426 0.000 2.264 145 I HA -0.285 3.885 4.170 0.000 0.000 0.248 145 I C 1.909 177.733 176.117 -0.488 0.000 1.111 145 I CA 1.774 62.543 61.300 -0.886 0.000 1.382 145 I CB -0.742 36.760 38.000 -0.831 0.000 1.060 145 I HN 0.316 nan 8.210 nan 0.000 0.418 146 E N 0.851 120.830 120.200 -0.367 0.000 2.086 146 E HA -0.300 4.051 4.350 0.000 0.000 0.200 146 E C 2.271 178.586 176.600 -0.476 0.000 1.012 146 E CA 1.903 58.003 56.400 -0.501 0.000 0.812 146 E CB -0.725 28.236 29.700 -1.231 0.000 0.743 146 E HN 0.646 nan 8.360 nan 0.000 0.453 147 A N 1.076 123.653 122.820 -0.405 0.000 1.869 147 A HA -0.267 4.053 4.320 0.000 0.000 0.218 147 A C 2.430 180.005 177.584 -0.015 0.000 1.203 147 A CA 2.676 54.683 52.037 -0.051 0.000 0.638 147 A CB -1.285 17.785 19.000 0.117 0.000 0.831 147 A HN 0.340 nan 8.150 nan 0.000 0.450 148 A N -0.956 121.810 122.820 -0.090 0.000 1.877 148 A HA -0.013 4.307 4.320 0.000 0.000 0.216 148 A C 2.266 179.831 177.584 -0.033 0.000 1.186 148 A CA 2.008 54.018 52.037 -0.046 0.000 0.620 148 A CB -1.087 17.833 19.000 -0.133 0.000 0.822 148 A HN 0.516 nan 8.150 nan 0.000 0.443 149 V N -0.053 119.801 119.914 -0.100 0.000 2.343 149 V HA -0.257 3.863 4.120 0.000 0.000 0.247 149 V C 3.012 179.214 176.094 0.180 0.000 1.051 149 V CA 1.903 64.219 62.300 0.026 0.000 1.036 149 V CB -1.326 30.515 31.823 0.029 0.000 0.654 149 V HN 0.614 nan 8.190 nan 0.000 0.451 150 A N 0.966 123.853 122.820 0.111 0.000 2.076 150 A HA -0.214 4.106 4.320 0.000 0.000 0.220 150 A C 2.233 179.915 177.584 0.162 0.000 1.160 150 A CA 1.933 54.065 52.037 0.157 0.000 0.653 150 A CB -0.451 18.637 19.000 0.146 0.000 0.801 150 A HN 0.757 nan 8.150 nan 0.000 0.455 151 R N -2.925 117.659 120.500 0.141 0.000 2.472 151 R HA 0.331 4.671 4.340 0.000 0.000 0.279 151 R C 1.240 177.618 176.300 0.130 0.000 0.953 151 R CA 0.114 56.289 56.100 0.124 0.000 1.088 151 R CB -0.259 30.110 30.300 0.115 0.000 1.197 151 R HN 0.296 nan 8.270 nan 0.000 0.536 152 F N 1.010 120.926 119.950 -0.056 0.000 2.222 152 F HA 0.390 4.917 4.527 0.000 0.000 0.285 152 F C -0.017 175.662 175.800 -0.202 0.000 1.068 152 F CA -0.448 57.435 58.000 -0.195 0.000 1.265 152 F CB 0.241 39.013 39.000 -0.380 0.000 1.087 152 F HN -0.191 nan 8.300 nan 0.000 0.511 153 F N 1.206 121.164 119.950 0.015 0.000 2.399 153 F HA 0.211 4.739 4.527 0.000 0.000 0.342 153 F C 1.852 177.636 175.800 -0.025 0.000 1.106 153 F CA 0.032 57.990 58.000 -0.070 0.000 1.196 153 F CB 0.811 39.870 39.000 0.098 0.000 1.163 153 F HN 0.027 nan 8.300 nan 0.000 0.547 154 S N 1.522 117.296 115.700 0.123 0.000 2.474 154 S HA 0.391 4.861 4.470 0.000 0.000 0.235 154 S C 0.473 175.133 174.600 0.100 0.000 0.997 154 S CA 0.453 58.695 58.200 0.070 0.000 0.949 154 S CB -0.269 62.939 63.200 0.014 0.000 0.766 154 S HN 0.938 nan 8.310 nan 0.000 0.517 155 A N -0.362 122.540 122.820 0.135 0.000 2.581 155 A HA 0.655 4.975 4.320 0.000 0.000 0.294 155 A C -0.672 176.975 177.584 0.105 0.000 1.035 155 A CA -0.439 51.666 52.037 0.114 0.000 0.684 155 A CB 0.596 19.641 19.000 0.075 0.000 1.282 155 A HN 0.641 nan 8.150 nan 0.000 0.417 156 S N -0.904 114.861 115.700 0.108 0.000 2.643 156 S HA 0.697 5.167 4.470 0.000 0.000 0.270 156 S C -1.173 173.502 174.600 0.125 0.000 1.166 156 S CA -0.430 57.829 58.200 0.099 0.000 0.815 156 S CB 1.268 64.534 63.200 0.111 0.000 1.139 156 S HN 1.993 nan 8.310 nan 0.000 0.472 157 c N 2.262 120.955 118.600 0.155 0.000 2.316 157 c HA 0.768 5.338 4.570 0.000 0.000 0.324 157 c C -0.972 173.236 174.090 0.196 0.000 1.226 157 c CA -0.141 56.292 56.329 0.172 0.000 1.450 157 c CB -0.951 41.683 42.510 0.206 0.000 2.123 157 c HN 0.641 nan 8.230 nan 0.000 0.454 158 V N 7.919 127.912 119.914 0.132 0.000 2.320 158 V HA 0.313 4.434 4.120 0.000 0.000 0.268 158 V C -2.260 173.900 176.094 0.110 0.000 1.021 158 V CA -1.444 60.904 62.300 0.080 0.000 0.813 158 V CB 0.829 32.585 31.823 -0.112 0.000 1.054 158 V HN 0.709 nan 8.190 nan 0.000 0.444 159 P HA 0.145 nan 4.420 nan 0.000 0.258 159 P C 1.198 178.783 177.300 0.474 0.000 1.172 159 P CA 1.930 65.216 63.100 0.310 0.000 0.762 159 P CB 0.478 32.410 31.700 0.386 0.000 0.764 160 G N 2.385 111.360 108.800 0.292 0.000 2.254 160 G HA2 -0.182 3.778 3.960 0.000 0.000 0.225 160 G HA3 -0.182 3.778 3.960 0.000 0.000 0.225 160 G C 0.460 175.339 174.900 -0.035 0.000 1.003 160 G CA -0.056 45.099 45.100 0.092 0.000 0.622 160 G HN 0.826 nan 8.290 nan 0.000 0.507 161 A N 0.367 123.172 122.820 -0.025 0.000 2.531 161 A HA 0.462 4.783 4.320 0.000 0.000 0.236 161 A C 0.282 177.903 177.584 0.062 0.000 1.062 161 A CA 0.994 53.017 52.037 -0.023 0.000 0.760 161 A CB 0.070 19.063 19.000 -0.012 0.000 0.995 161 A HN 0.679 nan 8.150 nan 0.000 0.501 162 D N 1.200 121.685 120.400 0.143 0.000 2.348 162 D HA 0.100 4.740 4.640 0.000 0.000 0.259 162 D C 1.300 177.633 176.300 0.054 0.000 1.296 162 D CA 0.191 54.239 54.000 0.080 0.000 0.931 162 D CB 0.393 41.217 40.800 0.040 0.000 1.067 162 D HN 0.578 nan 8.370 nan 0.000 0.503 163 K N 2.706 123.124 120.400 0.030 0.000 2.089 163 K HA -0.189 4.132 4.320 0.000 0.000 0.210 163 K C 1.787 178.377 176.600 -0.018 0.000 1.048 163 K CA 1.648 57.949 56.287 0.023 0.000 0.926 163 K CB -0.155 32.354 32.500 0.014 0.000 0.714 163 K HN 0.578 nan 8.250 nan 0.000 0.448 164 G N 0.446 109.211 108.800 -0.058 0.000 2.414 164 G HA2 -0.239 3.721 3.960 0.000 0.000 0.215 164 G HA3 -0.239 3.721 3.960 0.000 0.000 0.215 164 G C 1.473 176.266 174.900 -0.179 0.000 1.188 164 G CA 0.291 45.335 45.100 -0.094 0.000 0.783 164 G HN 0.253 nan 8.290 nan 0.000 0.537 165 Q N -0.290 119.306 119.800 -0.340 0.000 2.020 165 Q HA 0.056 4.396 4.340 0.000 0.000 0.198 165 Q C 0.293 175.865 176.000 -0.714 0.000 0.974 165 Q CA 0.741 56.126 55.803 -0.696 0.000 0.829 165 Q CB -0.024 27.969 28.738 -1.242 0.000 0.894 165 Q HN 0.489 nan 8.270 nan 0.000 0.433 166 F N 0.395 120.354 119.950 0.016 0.000 2.371 166 F HA 0.316 4.843 4.527 0.000 0.000 0.343 166 F C -1.723 174.094 175.800 0.028 0.000 1.150 166 F CA -2.447 55.570 58.000 0.028 0.000 1.220 166 F CB 0.945 39.962 39.000 0.027 0.000 1.475 166 F HN 0.018 nan 8.300 nan 0.000 0.521 167 P HA -0.118 nan 4.420 nan 0.000 0.219 167 P C 1.330 178.696 177.300 0.111 0.000 1.150 167 P CA 1.276 64.428 63.100 0.087 0.000 0.814 167 P CB 0.296 32.027 31.700 0.051 0.000 0.787 168 N N -0.533 118.250 118.700 0.137 0.000 2.272 168 N HA -0.097 4.643 4.740 0.000 0.000 0.185 168 N C 1.268 176.864 175.510 0.143 0.000 1.014 168 N CA 0.724 53.856 53.050 0.136 0.000 0.870 168 N CB -0.539 38.041 38.487 0.154 0.000 0.975 168 N HN 0.075 nan 8.380 nan 0.000 0.433 169 L N -1.106 120.212 121.223 0.158 0.000 2.591 169 L HA 0.112 4.452 4.340 0.000 0.000 0.228 169 L C 0.671 177.608 176.870 0.112 0.000 1.133 169 L CA -0.016 54.903 54.840 0.133 0.000 0.880 169 L CB 0.259 42.382 42.059 0.106 0.000 1.033 169 L HN 0.322 nan 8.230 nan 0.000 0.450 170 c N -1.796 116.869 118.600 0.109 0.000 3.491 170 c HA 0.162 4.733 4.570 0.000 0.000 0.298 170 c C 2.503 176.647 174.090 0.090 0.000 1.424 170 c CA -0.594 55.792 56.329 0.096 0.000 1.772 170 c CB -0.019 42.539 42.510 0.079 0.000 2.447 170 c HN 0.447 nan 8.230 nan 0.000 0.670 171 R N 1.658 122.212 120.500 0.091 0.000 2.113 171 R HA -0.106 4.234 4.340 0.000 0.000 0.231 171 R C 1.883 178.237 176.300 0.090 0.000 1.129 171 R CA 1.826 57.974 56.100 0.080 0.000 0.915 171 R CB -0.456 29.890 30.300 0.077 0.000 0.837 171 R HN 0.446 nan 8.270 nan 0.000 0.430 172 L N 0.421 121.709 121.223 0.108 0.000 2.349 172 L HA -0.148 4.192 4.340 0.000 0.000 0.220 172 L C 1.011 178.015 176.870 0.222 0.000 1.130 172 L CA 0.039 54.964 54.840 0.142 0.000 0.791 172 L CB -0.715 41.414 42.059 0.116 0.000 0.918 172 L HN 0.335 nan 8.230 nan 0.000 0.444 173 c N 0.303 119.008 118.600 0.175 0.000 2.745 173 c HA 0.265 4.835 4.570 0.000 0.000 0.387 173 c C 1.454 175.566 174.090 0.037 0.000 1.312 173 c CA 0.123 56.553 56.329 0.168 0.000 2.204 173 c CB 0.644 43.221 42.510 0.112 0.000 2.686 173 c HN 0.542 nan 8.230 nan 0.000 0.705 174 A N 0.922 123.656 122.820 -0.144 0.000 2.594 174 A HA 0.537 4.857 4.320 0.000 0.000 0.292 174 A C 0.616 178.073 177.584 -0.212 0.000 1.026 174 A CA 0.324 52.192 52.037 -0.283 0.000 0.983 174 A CB -0.397 18.155 19.000 -0.746 0.000 1.233 174 A HN 1.055 nan 8.150 nan 0.000 0.519 175 G N -0.639 108.088 108.800 -0.122 0.000 2.562 175 G HA2 0.447 4.407 3.960 0.000 0.000 0.275 175 G HA3 0.447 4.407 3.960 0.000 0.000 0.275 175 G C -0.209 174.647 174.900 -0.073 0.000 1.196 175 G CA -0.042 45.001 45.100 -0.096 0.000 0.908 175 G HN 0.100 nan 8.290 nan 0.000 0.524 176 T N 0.497 115.013 114.554 -0.064 0.000 2.771 176 T HA 0.501 4.851 4.350 0.000 0.000 0.291 176 T C 1.251 175.929 174.700 -0.037 0.000 0.954 176 T CA 1.046 63.117 62.100 -0.049 0.000 1.045 176 T CB 0.693 69.534 68.868 -0.046 0.000 0.917 176 T HN 1.514 nan 8.240 nan 0.000 0.484 177 G N 4.064 112.847 108.800 -0.029 0.000 2.646 177 G HA2 -0.310 3.650 3.960 0.000 0.000 0.324 177 G HA3 -0.310 3.650 3.960 0.000 0.000 0.324 177 G C 0.864 175.752 174.900 -0.021 0.000 1.195 177 G CA 0.474 45.561 45.100 -0.022 0.000 0.976 177 G HN 0.712 nan 8.290 nan 0.000 0.546 178 E N 1.543 121.730 120.200 -0.021 0.000 2.481 178 E HA 0.023 4.374 4.350 0.000 0.000 0.195 178 E C 1.680 178.265 176.600 -0.024 0.000 1.047 178 E CA 0.370 56.758 56.400 -0.019 0.000 0.867 178 E CB -0.050 29.639 29.700 -0.018 0.000 0.858 178 E HN 0.384 nan 8.360 nan 0.000 0.513 179 N N 1.574 120.254 118.700 -0.033 0.000 2.398 179 N HA -0.039 4.701 4.740 0.000 0.000 0.188 179 N C 0.364 175.848 175.510 -0.044 0.000 1.122 179 N CA 0.305 53.328 53.050 -0.045 0.000 0.866 179 N CB 0.100 38.553 38.487 -0.056 0.000 0.970 179 N HN 0.024 nan 8.380 nan 0.000 0.462 180 K N 0.317 120.699 120.400 -0.030 0.000 2.378 180 K HA 0.079 4.399 4.320 0.000 0.000 0.288 180 K C 0.685 177.288 176.600 0.004 0.000 1.057 180 K CA 0.062 56.338 56.287 -0.019 0.000 0.971 180 K CB -0.105 32.388 32.500 -0.013 0.000 0.975 180 K HN 0.160 nan 8.250 nan 0.000 0.475 181 c N 2.693 121.305 118.600 0.020 0.000 5.102 181 c HA -0.207 4.363 4.570 0.000 0.000 0.236 181 c C 0.841 174.964 174.090 0.055 0.000 1.316 181 c CA 0.384 56.747 56.329 0.057 0.000 1.394 181 c CB -2.244 40.304 42.510 0.062 0.000 1.902 181 c HN 1.064 nan 8.230 nan 0.000 0.644 182 A N -0.113 122.710 122.820 0.005 0.000 2.536 182 A HA 0.387 4.707 4.320 0.000 0.000 0.234 182 A C -0.122 177.439 177.584 -0.039 0.000 1.076 182 A CA 0.908 52.934 52.037 -0.017 0.000 0.769 182 A CB -0.113 18.844 19.000 -0.072 0.000 1.020 182 A HN 1.309 nan 8.150 nan 0.000 0.508 183 F N 2.306 122.136 119.950 -0.199 0.000 2.640 183 F HA 0.432 4.959 4.527 0.000 0.000 0.331 183 F C 0.774 176.119 175.800 -0.759 0.000 1.200 183 F CA 0.798 58.630 58.000 -0.281 0.000 1.278 183 F CB -0.248 38.709 39.000 -0.072 0.000 1.571 183 F HN 0.746 nan 8.300 nan 0.000 0.576 184 S N -1.168 113.702 115.700 -1.383 0.000 2.703 184 S HA 0.247 4.717 4.470 0.000 0.000 0.273 184 S C 0.539 174.473 174.600 -1.111 0.000 1.178 184 S CA -0.298 57.050 58.200 -1.420 0.000 0.838 184 S CB 0.965 63.853 63.200 -0.519 0.000 1.178 184 S HN -0.007 nan 8.310 nan 0.000 0.494 185 S N 0.903 116.319 115.700 -0.473 0.000 2.469 185 S HA -0.089 4.381 4.470 0.000 0.000 0.238 185 S C 1.621 176.161 174.600 -0.101 0.000 0.998 185 S CA 1.032 59.176 58.200 -0.094 0.000 0.957 185 S CB -0.452 62.745 63.200 -0.004 0.000 0.764 185 S HN 0.598 nan 8.310 nan 0.000 0.514 186 Q N 1.133 120.834 119.800 -0.165 0.000 2.226 186 Q HA 0.009 4.349 4.340 0.000 0.000 0.204 186 Q C 0.916 176.854 176.000 -0.103 0.000 0.975 186 Q CA 0.953 56.687 55.803 -0.115 0.000 0.866 186 Q CB -0.425 28.244 28.738 -0.117 0.000 0.915 186 Q HN 0.596 nan 8.270 nan 0.000 0.440 187 E N 1.343 121.468 120.200 -0.125 0.000 2.089 187 E HA 0.115 4.465 4.350 0.000 0.000 0.284 187 E C -2.004 174.602 176.600 0.009 0.000 1.023 187 E CA -2.299 54.064 56.400 -0.063 0.000 0.819 187 E CB 1.235 30.916 29.700 -0.033 0.000 1.076 187 E HN -0.142 nan 8.360 nan 0.000 0.396 188 P HA -0.155 nan 4.420 nan 0.000 0.218 188 P C -0.116 177.248 177.300 0.106 0.000 1.148 188 P CA 1.162 64.219 63.100 -0.073 0.000 0.822 188 P CB 0.058 31.581 31.700 -0.295 0.000 0.784 189 Y N -2.099 118.236 120.300 0.059 0.000 2.718 189 Y HA 0.290 4.840 4.550 0.000 0.000 0.322 189 Y C 0.687 176.637 175.900 0.083 0.000 1.122 189 Y CA -1.990 56.142 58.100 0.053 0.000 1.348 189 Y CB -1.493 36.991 38.460 0.041 0.000 1.174 189 Y HN -0.094 nan 8.280 nan 0.000 0.523 190 F N 0.004 119.989 119.950 0.059 0.000 2.380 190 F HA 0.487 5.014 4.527 0.000 0.000 0.325 190 F C 1.243 176.992 175.800 -0.086 0.000 1.136 190 F CA 0.091 58.050 58.000 -0.068 0.000 1.171 190 F CB 0.823 39.735 39.000 -0.147 0.000 1.230 190 F HN 0.088 nan 8.300 nan 0.000 0.554 191 S N 2.839 117.798 115.700 -1.235 0.000 3.109 191 S HA -0.346 4.124 4.470 0.000 0.000 0.632 191 S C 0.852 175.165 174.600 -0.478 0.000 2.927 191 S CA 1.048 58.642 58.200 -1.010 0.000 3.233 191 S CB -1.338 61.319 63.200 -0.906 0.000 0.325 191 S HN 0.785 nan 8.310 nan 0.000 1.720 192 Y N 0.767 120.893 120.300 -0.290 0.000 2.109 192 Y HA -0.033 4.517 4.550 0.000 0.000 0.285 192 Y C 3.100 178.943 175.900 -0.095 0.000 1.131 192 Y CA 1.756 59.748 58.100 -0.180 0.000 1.121 192 Y CB -0.935 37.406 38.460 -0.198 0.000 0.987 192 Y HN 0.494 nan 8.280 nan 0.000 0.495 193 S N -0.273 115.490 115.700 0.104 0.000 2.399 193 S HA -0.147 4.323 4.470 0.000 0.000 0.231 193 S C 2.284 176.942 174.600 0.097 0.000 1.022 193 S CA 1.082 59.349 58.200 0.112 0.000 0.983 193 S CB -0.909 62.338 63.200 0.077 0.000 0.803 193 S HN 0.664 nan 8.310 nan 0.000 0.480 194 G N 1.207 110.049 108.800 0.069 0.000 2.408 194 G HA2 -0.001 3.959 3.960 0.000 0.000 0.217 194 G HA3 -0.001 3.959 3.960 0.000 0.000 0.217 194 G C 1.531 176.466 174.900 0.059 0.000 1.150 194 G CA 0.798 45.981 45.100 0.138 0.000 0.776 194 G HN 0.557 nan 8.290 nan 0.000 0.542 195 A N 0.587 123.405 122.820 -0.004 0.000 1.877 195 A HA 0.052 4.372 4.320 0.000 0.000 0.216 195 A C 2.168 179.724 177.584 -0.046 0.000 1.186 195 A CA 1.539 53.542 52.037 -0.057 0.000 0.620 195 A CB -0.594 18.357 19.000 -0.083 0.000 0.822 195 A HN 0.303 nan 8.150 nan 0.000 0.443 196 F N 0.779 120.622 119.950 -0.179 0.000 2.075 196 F HA -0.117 4.410 4.527 0.000 0.000 0.297 196 F C 2.144 177.808 175.800 -0.228 0.000 1.113 196 F CA 1.928 59.800 58.000 -0.214 0.000 1.218 196 F CB -0.637 38.249 39.000 -0.190 0.000 0.984 196 F HN 0.244 nan 8.300 nan 0.000 0.472 197 K N -0.450 119.850 120.400 -0.166 0.000 2.152 197 K HA -0.239 4.081 4.320 0.000 0.000 0.206 197 K C 2.523 178.889 176.600 -0.389 0.000 1.048 197 K CA 1.421 57.558 56.287 -0.250 0.000 0.933 197 K CB -0.692 31.788 32.500 -0.033 0.000 0.721 197 K HN 0.464 nan 8.250 nan 0.000 0.447 198 c N 0.786 119.008 118.600 -0.631 0.000 2.413 198 c HA -0.139 4.431 4.570 0.000 0.000 0.276 198 c C 2.512 176.319 174.090 -0.471 0.000 1.248 198 c CA 1.056 56.762 56.329 -1.038 0.000 1.742 198 c CB -0.927 41.071 42.510 -0.854 0.000 2.017 198 c HN 0.635 nan 8.230 nan 0.000 0.481 199 L N 1.251 122.306 121.223 -0.280 0.000 2.072 199 L HA 0.050 4.390 4.340 0.000 0.000 0.205 199 L C 2.753 179.568 176.870 -0.092 0.000 1.079 199 L CA 1.815 56.573 54.840 -0.137 0.000 0.752 199 L CB -1.023 41.012 42.059 -0.041 0.000 0.906 199 L HN 0.264 nan 8.230 nan 0.000 0.436 200 R N -0.264 120.113 120.500 -0.205 0.000 2.096 200 R HA -0.131 4.210 4.340 0.000 0.000 0.235 200 R C 1.190 177.439 176.300 -0.085 0.000 1.127 200 R CA 1.435 57.430 56.100 -0.174 0.000 0.968 200 R CB -0.389 29.639 30.300 -0.454 0.000 0.861 200 R HN 0.440 nan 8.270 nan 0.000 0.440 201 D N -0.966 119.368 120.400 -0.109 0.000 2.349 201 D HA 0.062 4.702 4.640 0.000 0.000 0.224 201 D C 1.048 177.337 176.300 -0.020 0.000 1.029 201 D CA 0.770 54.748 54.000 -0.036 0.000 0.879 201 D CB 0.361 41.178 40.800 0.029 0.000 0.906 201 D HN 0.425 nan 8.370 nan 0.000 0.528 202 G N 0.521 109.300 108.800 -0.035 0.000 2.168 202 G HA2 -0.378 3.582 3.960 0.000 0.000 0.263 202 G HA3 -0.378 3.582 3.960 0.000 0.000 0.263 202 G C 1.346 176.234 174.900 -0.020 0.000 0.977 202 G CA 0.724 45.814 45.100 -0.016 0.000 0.659 202 G HN 0.496 nan 8.290 nan 0.000 0.533 203 A N -0.403 122.394 122.820 -0.039 0.000 1.902 203 A HA 0.494 4.814 4.320 0.000 0.000 0.217 203 A C 1.759 179.320 177.584 -0.038 0.000 1.181 203 A CA 2.320 54.348 52.037 -0.015 0.000 0.623 203 A CB -0.230 18.768 19.000 -0.004 0.000 0.818 203 A HN 1.973 nan 8.150 nan 0.000 0.443 204 G N -2.434 106.316 108.800 -0.083 0.000 2.569 204 G HA2 0.469 4.429 3.960 0.000 0.000 0.300 204 G HA3 0.469 4.429 3.960 0.000 0.000 0.300 204 G C -0.597 174.261 174.900 -0.070 0.000 1.269 204 G CA -0.031 45.018 45.100 -0.085 0.000 0.959 204 G HN 0.003 nan 8.290 nan 0.000 0.478 205 D N -1.135 119.223 120.400 -0.069 0.000 2.327 205 D HA 0.049 4.689 4.640 0.000 0.000 0.205 205 D C 0.624 176.951 176.300 0.044 0.000 0.989 205 D CA 0.790 54.792 54.000 0.003 0.000 0.873 205 D CB 1.393 42.136 40.800 -0.094 0.000 0.955 205 D HN 0.194 nan 8.370 nan 0.000 0.515 206 V N -0.163 119.681 119.914 -0.117 0.000 2.888 206 V HA 0.696 4.816 4.120 0.000 0.000 0.309 206 V C -1.817 173.954 176.094 -0.539 0.000 1.114 206 V CA -0.802 61.345 62.300 -0.254 0.000 0.940 206 V CB 2.027 33.690 31.823 -0.267 0.000 1.021 206 V HN 0.029 nan 8.190 nan 0.000 0.426 207 A N 5.687 128.191 122.820 -0.528 0.000 2.331 207 A HA 0.887 5.207 4.320 0.000 0.000 0.320 207 A C -1.260 175.939 177.584 -0.641 0.000 1.138 207 A CA -0.407 51.316 52.037 -0.523 0.000 0.790 207 A CB 0.937 19.809 19.000 -0.214 0.000 1.206 207 A HN 0.812 nan 8.150 nan 0.000 0.470 208 F N 3.956 123.781 119.950 -0.207 0.000 2.313 208 F HA 0.543 5.070 4.527 0.000 0.000 0.369 208 F C 0.595 176.330 175.800 -0.108 0.000 1.109 208 F CA -0.482 57.428 58.000 -0.150 0.000 1.132 208 F CB 0.457 39.328 39.000 -0.214 0.000 1.291 208 F HN 0.589 nan 8.300 nan 0.000 0.496 209 I N 0.077 120.687 120.570 0.067 0.000 3.550 209 I HA 0.698 4.868 4.170 0.000 0.000 0.307 209 I C -0.982 175.238 176.117 0.171 0.000 1.178 209 I CA -1.694 59.662 61.300 0.092 0.000 1.001 209 I CB 2.302 40.306 38.000 0.007 0.000 1.360 209 I HN 0.373 nan 8.210 nan 0.000 0.477 210 R N 0.594 121.211 120.500 0.195 0.000 2.598 210 R HA 0.320 4.660 4.340 0.000 0.000 0.279 210 R C 0.845 177.106 176.300 -0.064 0.000 0.984 210 R CA -0.396 55.757 56.100 0.089 0.000 0.999 210 R CB 1.339 31.571 30.300 -0.113 0.000 1.114 210 R HN 0.739 nan 8.270 nan 0.000 0.493 211 E N 1.677 121.857 120.200 -0.033 0.000 2.219 211 E HA -0.240 4.110 4.350 0.000 0.000 0.198 211 E C 0.696 177.218 176.600 -0.131 0.000 0.998 211 E CA 2.223 58.539 56.400 -0.140 0.000 0.818 211 E CB -0.082 29.386 29.700 -0.387 0.000 0.741 211 E HN 0.743 nan 8.360 nan 0.000 0.477 212 S N -0.546 115.079 115.700 -0.126 0.000 2.478 212 S HA 0.022 4.492 4.470 0.000 0.000 0.222 212 S C 1.959 176.506 174.600 -0.088 0.000 1.008 212 S CA 0.697 58.908 58.200 0.017 0.000 0.928 212 S CB -0.233 62.913 63.200 -0.091 0.000 0.781 212 S HN 0.191 nan 8.310 nan 0.000 0.518 213 T N 3.036 117.444 114.554 -0.244 0.000 2.737 213 T HA -0.089 4.261 4.350 0.000 0.000 0.269 213 T C 1.842 176.340 174.700 -0.337 0.000 1.040 213 T CA 1.526 63.469 62.100 -0.261 0.000 1.142 213 T CB -0.680 68.031 68.868 -0.261 0.000 0.861 213 T HN 0.308 nan 8.240 nan 0.000 0.456 214 V N 1.071 120.610 119.914 -0.624 0.000 2.219 214 V HA -0.212 3.909 4.120 0.000 0.000 0.248 214 V C 2.120 178.013 176.094 -0.335 0.000 1.053 214 V CA 1.979 63.847 62.300 -0.720 0.000 1.009 214 V CB -0.938 30.316 31.823 -0.948 0.000 0.636 214 V HN 0.406 nan 8.190 nan 0.000 0.445 215 F N 0.428 120.332 119.950 -0.075 0.000 2.134 215 F HA -0.149 4.378 4.527 0.000 0.000 0.299 215 F C 2.503 178.297 175.800 -0.011 0.000 1.097 215 F CA 1.796 59.785 58.000 -0.019 0.000 1.264 215 F CB -0.816 38.167 39.000 -0.028 0.000 1.001 215 F HN 0.158 nan 8.300 nan 0.000 0.479 216 E N -0.165 120.114 120.200 0.132 0.000 2.110 216 E HA -0.200 4.150 4.350 0.000 0.000 0.193 216 E C 1.517 178.157 176.600 0.068 0.000 0.988 216 E CA 1.508 57.948 56.400 0.066 0.000 0.804 216 E CB -0.089 29.613 29.700 0.003 0.000 0.745 216 E HN 0.316 nan 8.360 nan 0.000 0.458 217 D N -0.676 119.779 120.400 0.092 0.000 2.277 217 D HA 0.067 4.707 4.640 0.000 0.000 0.209 217 D C 0.095 176.458 176.300 0.105 0.000 0.970 217 D CA 0.467 54.539 54.000 0.120 0.000 0.874 217 D CB 0.445 41.396 40.800 0.251 0.000 0.982 217 D HN 0.047 nan 8.370 nan 0.000 0.504 218 L N 1.822 123.121 121.223 0.125 0.000 2.321 218 L HA 0.193 4.534 4.340 0.000 0.000 0.272 218 L C 1.289 178.219 176.870 0.100 0.000 1.050 218 L CA -0.280 54.618 54.840 0.098 0.000 0.893 218 L CB 1.344 43.472 42.059 0.115 0.000 1.272 218 L HN -0.066 nan 8.230 nan 0.000 0.435 219 S N 0.244 115.993 115.700 0.081 0.000 2.356 219 S HA -0.137 4.334 4.470 0.000 0.000 0.223 219 S C 0.788 175.436 174.600 0.081 0.000 1.032 219 S CA 0.441 58.688 58.200 0.079 0.000 1.005 219 S CB -0.104 63.128 63.200 0.053 0.000 0.867 219 S HN 0.602 nan 8.310 nan 0.000 0.449 220 D N 2.186 122.627 120.400 0.069 0.000 2.358 220 D HA 0.080 4.720 4.640 0.000 0.000 0.258 220 D C 1.015 177.364 176.300 0.081 0.000 1.223 220 D CA 0.006 54.044 54.000 0.064 0.000 0.886 220 D CB 0.774 41.604 40.800 0.050 0.000 1.120 220 D HN 0.474 nan 8.370 nan 0.000 0.482 221 E N 3.244 123.492 120.200 0.081 0.000 2.118 221 E HA -0.249 4.101 4.350 0.000 0.000 0.195 221 E C 1.231 177.875 176.600 0.072 0.000 0.992 221 E CA 1.128 57.582 56.400 0.090 0.000 0.804 221 E CB 0.151 29.898 29.700 0.078 0.000 0.741 221 E HN 0.522 nan 8.360 nan 0.000 0.458 222 A N 0.430 123.282 122.820 0.053 0.000 2.169 222 A HA -0.055 4.265 4.320 0.000 0.000 0.212 222 A C 1.851 179.459 177.584 0.041 0.000 1.153 222 A CA 0.675 52.734 52.037 0.038 0.000 0.756 222 A CB -0.152 18.863 19.000 0.024 0.000 0.813 222 A HN 0.309 nan 8.150 nan 0.000 0.471 223 E N 0.312 120.549 120.200 0.062 0.000 2.076 223 E HA -0.135 4.215 4.350 0.000 0.000 0.190 223 E C 1.770 178.458 176.600 0.147 0.000 0.979 223 E CA 0.946 57.396 56.400 0.082 0.000 0.807 223 E CB -0.008 29.743 29.700 0.085 0.000 0.761 223 E HN 0.747 nan 8.360 nan 0.000 0.454 224 R N 0.001 120.593 120.500 0.153 0.000 2.335 224 R HA 0.094 4.434 4.340 0.000 0.000 0.223 224 R C 0.407 176.801 176.300 0.157 0.000 0.940 224 R CA 0.316 56.547 56.100 0.218 0.000 1.086 224 R CB 0.226 30.593 30.300 0.112 0.000 1.073 224 R HN -0.050 nan 8.270 nan 0.000 0.504 225 D N 1.587 122.038 120.400 0.085 0.000 2.340 225 D HA -0.026 4.614 4.640 0.000 0.000 0.220 225 D C 0.694 176.977 176.300 -0.027 0.000 1.039 225 D CA 0.585 54.606 54.000 0.035 0.000 0.866 225 D CB 0.386 41.197 40.800 0.017 0.000 0.913 225 D HN 0.411 nan 8.370 nan 0.000 0.523 226 E N -0.928 119.226 120.200 -0.075 0.000 2.489 226 E HA 0.016 4.366 4.350 0.000 0.000 0.193 226 E C -0.418 175.800 176.600 -0.638 0.000 1.057 226 E CA 0.227 56.424 56.400 -0.339 0.000 0.866 226 E CB 0.379 29.816 29.700 -0.438 0.000 0.916 226 E HN 0.250 nan 8.360 nan 0.000 0.500 227 Y N -0.157 120.141 120.300 -0.004 0.000 2.576 227 Y HA 0.383 4.933 4.550 0.000 0.000 0.346 227 Y C -0.034 175.849 175.900 -0.028 0.000 1.018 227 Y CA -1.213 56.885 58.100 -0.004 0.000 1.050 227 Y CB 1.731 40.217 38.460 0.044 0.000 1.280 227 Y HN -0.168 nan 8.280 nan 0.000 0.474 228 E N 0.832 121.106 120.200 0.123 0.000 2.458 228 E HA 0.672 5.022 4.350 0.000 0.000 0.278 228 E C -1.869 174.746 176.600 0.025 0.000 1.004 228 E CA -1.121 55.304 56.400 0.042 0.000 0.823 228 E CB 2.259 31.953 29.700 -0.011 0.000 1.396 228 E HN 0.366 nan 8.360 nan 0.000 0.463 229 L N 1.016 122.245 121.223 0.010 0.000 2.331 229 L HA 0.463 4.803 4.340 0.000 0.000 0.275 229 L C -0.524 176.347 176.870 0.003 0.000 1.022 229 L CA -1.081 53.768 54.840 0.016 0.000 0.812 229 L CB 1.059 43.146 42.059 0.047 0.000 1.257 229 L HN 0.353 nan 8.230 nan 0.000 0.435 230 L N 2.474 123.707 121.223 0.018 0.000 2.259 230 L HA 0.335 4.676 4.340 0.000 0.000 0.288 230 L C -0.395 176.508 176.870 0.054 0.000 1.051 230 L CA -0.472 54.382 54.840 0.024 0.000 0.824 230 L CB 0.963 43.050 42.059 0.047 0.000 1.206 230 L HN 0.705 nan 8.230 nan 0.000 0.429 231 c N 3.682 122.300 118.600 0.031 0.000 2.443 231 c HA 0.266 4.836 4.570 0.000 0.000 0.369 231 c C -0.738 173.375 174.090 0.040 0.000 1.241 231 c CA -1.156 55.187 56.329 0.023 0.000 2.413 231 c CB 0.608 43.115 42.510 -0.006 0.000 2.451 231 c HN 0.596 nan 8.230 nan 0.000 0.595 232 P HA -0.093 nan 4.420 nan 0.000 0.222 232 P C 0.671 178.001 177.300 0.050 0.000 1.147 232 P CA 1.415 64.547 63.100 0.053 0.000 0.790 232 P CB -0.133 31.581 31.700 0.024 0.000 0.780 233 D N -1.236 119.179 120.400 0.024 0.000 2.413 233 D HA -0.043 4.597 4.640 0.000 0.000 0.237 233 D C -0.274 176.045 176.300 0.031 0.000 1.171 233 D CA -0.546 53.469 54.000 0.025 0.000 0.839 233 D CB -1.496 39.308 40.800 0.007 0.000 0.950 233 D HN -0.084 nan 8.370 nan 0.000 0.499 234 N N 0.639 119.367 118.700 0.045 0.000 2.688 234 N HA -0.171 4.569 4.740 0.000 0.000 0.258 234 N C -0.654 174.866 175.510 0.016 0.000 1.016 234 N CA 1.558 54.633 53.050 0.042 0.000 0.747 234 N CB -1.764 36.758 38.487 0.057 0.000 0.895 234 N HN 0.718 nan 8.380 nan 0.000 0.543 235 T N -2.869 111.687 114.554 0.003 0.000 2.894 235 T HA 0.692 5.042 4.350 0.000 0.000 0.309 235 T C -0.064 174.621 174.700 -0.026 0.000 1.208 235 T CA -1.053 61.038 62.100 -0.014 0.000 1.016 235 T CB 2.506 71.367 68.868 -0.012 0.000 1.192 235 T HN 0.212 nan 8.240 nan 0.000 0.491 236 R N 0.718 121.193 120.500 -0.042 0.000 2.674 236 R HA 0.884 5.225 4.340 0.000 0.000 0.266 236 R C -0.827 175.453 176.300 -0.034 0.000 1.016 236 R CA -1.035 55.034 56.100 -0.051 0.000 1.062 236 R CB 1.431 31.678 30.300 -0.088 0.000 1.142 236 R HN 0.612 nan 8.270 nan 0.000 0.517 237 K N 0.375 120.760 120.400 -0.025 0.000 2.579 237 K HA 0.366 4.686 4.320 0.000 0.000 0.284 237 K C -2.862 173.737 176.600 -0.002 0.000 0.990 237 K CA -1.823 54.455 56.287 -0.016 0.000 0.880 237 K CB 2.216 34.708 32.500 -0.014 0.000 1.488 237 K HN 0.245 nan 8.250 nan 0.000 0.425 238 P HA -0.030 nan 4.420 nan 0.000 0.272 238 P C 0.638 177.964 177.300 0.042 0.000 1.230 238 P CA -0.530 62.582 63.100 0.020 0.000 0.788 238 P CB 0.522 32.234 31.700 0.019 0.000 0.949 239 V N -1.007 118.939 119.914 0.053 0.000 3.241 239 V HA -0.152 3.968 4.120 0.000 0.000 0.269 239 V C 0.987 177.233 176.094 0.253 0.000 1.151 239 V CA 1.859 64.198 62.300 0.065 0.000 1.158 239 V CB -1.344 30.404 31.823 -0.125 0.000 0.764 239 V HN 0.502 nan 8.190 nan 0.000 0.508 240 D N -0.208 120.308 120.400 0.195 0.000 2.348 240 D HA -0.049 4.592 4.640 0.000 0.000 0.211 240 D C 1.147 177.342 176.300 -0.176 0.000 0.998 240 D CA 0.141 54.246 54.000 0.175 0.000 0.873 240 D CB -0.127 40.743 40.800 0.116 0.000 0.925 240 D HN 0.424 nan 8.370 nan 0.000 0.524 241 K N 1.247 121.577 120.400 -0.116 0.000 2.596 241 K HA 0.107 4.427 4.320 0.000 0.000 0.211 241 K C 1.235 177.720 176.600 -0.191 0.000 1.046 241 K CA -0.387 55.779 56.287 -0.202 0.000 1.202 241 K CB -0.605 31.840 32.500 -0.091 0.000 0.925 241 K HN 0.278 nan 8.250 nan 0.000 0.486 242 F N 0.687 120.623 119.950 -0.024 0.000 2.154 242 F HA -0.140 4.387 4.527 0.000 0.000 0.301 242 F C 1.631 177.331 175.800 -0.166 0.000 1.087 242 F CA 0.935 58.891 58.000 -0.074 0.000 1.274 242 F CB -0.648 38.300 39.000 -0.086 0.000 1.009 242 F HN -0.118 nan 8.300 nan 0.000 0.485 243 K N 0.153 120.335 120.400 -0.363 0.000 2.103 243 K HA -0.145 4.175 4.320 0.000 0.000 0.207 243 K C 0.957 177.615 176.600 0.097 0.000 1.048 243 K CA 1.640 57.794 56.287 -0.221 0.000 0.930 243 K CB -0.386 31.963 32.500 -0.251 0.000 0.716 243 K HN 0.365 nan 8.250 nan 0.000 0.444 244 D N -0.880 119.507 120.400 -0.022 0.000 2.340 244 D HA 0.011 4.651 4.640 0.000 0.000 0.217 244 D C -0.123 176.145 176.300 -0.053 0.000 1.081 244 D CA 0.296 54.284 54.000 -0.021 0.000 0.842 244 D CB 0.327 41.097 40.800 -0.050 0.000 0.934 244 D HN 0.055 nan 8.370 nan 0.000 0.511 245 c N 2.750 121.344 118.600 -0.010 0.000 3.432 245 c HA 0.222 4.792 4.570 0.000 0.000 0.242 245 c C -0.767 173.367 174.090 0.072 0.000 1.152 245 c CA -0.528 55.786 56.329 -0.024 0.000 1.242 245 c CB -0.965 41.549 42.510 0.007 0.000 1.802 245 c HN 0.398 nan 8.230 nan 0.000 0.577 246 H N 1.313 120.456 119.070 0.122 0.000 2.949 246 H HA 0.465 5.021 4.556 0.000 0.000 0.356 246 H C -0.052 175.367 175.328 0.152 0.000 1.212 246 H CA -0.879 55.272 56.048 0.172 0.000 1.136 246 H CB 0.982 30.920 29.762 0.293 0.000 1.869 246 H HN 0.302 nan 8.280 nan 0.000 0.556 247 L N -0.087 121.319 121.223 0.304 0.000 2.270 247 L HA 0.344 4.684 4.340 0.000 0.000 0.210 247 L C 0.781 177.804 176.870 0.254 0.000 1.104 247 L CA 1.025 55.990 54.840 0.209 0.000 0.804 247 L CB 0.042 42.206 42.059 0.175 0.000 0.937 247 L HN 0.784 nan 8.230 nan 0.000 0.450 248 A N -0.620 122.416 122.820 0.360 0.000 2.590 248 A HA 0.470 4.790 4.320 0.000 0.000 0.294 248 A C -1.096 176.451 177.584 -0.060 0.000 1.046 248 A CA -0.647 51.516 52.037 0.211 0.000 0.684 248 A CB 1.207 20.229 19.000 0.037 0.000 1.279 248 A HN -0.051 nan 8.150 nan 0.000 0.415 249 R N 1.750 122.120 120.500 -0.218 0.000 2.233 249 R HA 0.462 4.802 4.340 0.000 0.000 0.334 249 R C -1.139 174.819 176.300 -0.570 0.000 1.037 249 R CA -0.147 55.587 56.100 -0.610 0.000 0.920 249 R CB 0.496 30.423 30.300 -0.620 0.000 1.137 249 R HN 0.540 nan 8.270 nan 0.000 0.492 250 V N 7.871 127.323 119.914 -0.769 0.000 2.368 250 V HA 0.243 4.363 4.120 0.000 0.000 0.266 250 V C -1.660 174.153 176.094 -0.468 0.000 1.045 250 V CA -1.387 60.463 62.300 -0.749 0.000 0.899 250 V CB 1.059 32.131 31.823 -1.253 0.000 1.006 250 V HN 0.600 nan 8.190 nan 0.000 0.470 251 P HA 0.304 nan 4.420 nan 0.000 0.282 251 P C -0.252 177.160 177.300 0.188 0.000 1.287 251 P CA -0.401 62.638 63.100 -0.101 0.000 0.792 251 P CB 0.979 32.393 31.700 -0.477 0.000 1.163 252 S N -1.657 114.223 115.700 0.299 0.000 2.652 252 S HA 0.264 4.734 4.470 0.000 0.000 0.270 252 S C 0.221 175.177 174.600 0.592 0.000 1.243 252 S CA -0.631 57.836 58.200 0.446 0.000 0.999 252 S CB -0.428 62.868 63.200 0.160 0.000 0.973 252 S HN 0.409 nan 8.310 nan 0.000 0.544 253 H N 0.282 119.627 119.070 0.459 0.000 3.001 253 H HA 0.394 4.950 4.556 0.000 0.000 0.334 253 H C 0.374 175.920 175.328 0.363 0.000 1.034 253 H CA 0.125 56.418 56.048 0.409 0.000 1.420 253 H CB 0.355 30.364 29.762 0.410 0.000 1.405 253 H HN 0.824 nan 8.280 nan 0.000 0.593 254 A N 3.181 126.237 122.820 0.394 0.000 2.380 254 A HA 0.413 4.733 4.320 0.000 0.000 0.315 254 A C -0.493 177.224 177.584 0.221 0.000 1.101 254 A CA -0.755 51.420 52.037 0.230 0.000 0.771 254 A CB 1.366 20.262 19.000 -0.173 0.000 1.287 254 A HN 0.496 nan 8.150 nan 0.000 0.436 255 V N 2.820 122.885 119.914 0.253 0.000 2.405 255 V HA 0.294 4.415 4.120 0.000 0.000 0.264 255 V C 0.535 176.654 176.094 0.042 0.000 1.048 255 V CA -0.010 62.418 62.300 0.213 0.000 0.966 255 V CB 0.388 32.396 31.823 0.309 0.000 1.015 255 V HN 0.820 nan 8.190 nan 0.000 0.477 256 V N 3.468 123.364 119.914 -0.029 0.000 2.785 256 V HA 1.002 5.122 4.120 0.000 0.000 0.300 256 V C 0.187 176.221 176.094 -0.101 0.000 1.062 256 V CA -0.135 62.124 62.300 -0.068 0.000 1.029 256 V CB 1.309 33.092 31.823 -0.067 0.000 1.024 256 V HN 1.035 nan 8.190 nan 0.000 0.477 257 A N 3.245 126.020 122.820 -0.076 0.000 2.602 257 A HA 0.749 5.069 4.320 0.000 0.000 0.290 257 A C -0.347 177.208 177.584 -0.049 0.000 1.114 257 A CA -1.289 50.705 52.037 -0.073 0.000 0.683 257 A CB 1.235 20.207 19.000 -0.045 0.000 1.281 257 A HN 0.913 nan 8.150 nan 0.000 0.416 258 R N 0.594 121.069 120.500 -0.042 0.000 2.590 258 R HA 0.280 4.620 4.340 0.000 0.000 0.274 258 R C 0.765 177.056 176.300 -0.014 0.000 1.061 258 R CA 0.303 56.389 56.100 -0.023 0.000 1.081 258 R CB 0.489 30.778 30.300 -0.019 0.000 0.984 258 R HN 0.670 nan 8.270 nan 0.000 0.448 259 S N 0.831 116.527 115.700 -0.006 0.000 2.387 259 S HA -0.036 4.434 4.470 0.000 0.000 0.226 259 S C 0.806 175.403 174.600 -0.006 0.000 1.026 259 S CA 0.561 58.758 58.200 -0.006 0.000 0.972 259 S CB 0.376 63.574 63.200 -0.003 0.000 0.814 259 S HN 0.303 nan 8.310 nan 0.000 0.477 260 V N 2.901 122.813 119.914 -0.004 0.000 2.370 260 V HA 0.313 4.434 4.120 0.000 0.000 0.283 260 V C -0.136 175.956 176.094 -0.004 0.000 1.023 260 V CA -0.729 61.569 62.300 -0.003 0.000 0.857 260 V CB 0.674 32.496 31.823 -0.002 0.000 0.985 260 V HN 0.540 nan 8.190 nan 0.000 0.443 261 N N 3.724 122.422 118.700 -0.003 0.000 2.696 261 N HA -0.179 4.561 4.740 0.000 0.000 0.256 261 N C 1.143 176.650 175.510 -0.005 0.000 1.031 261 N CA 0.433 53.482 53.050 -0.002 0.000 0.730 261 N CB -0.303 38.182 38.487 -0.002 0.000 0.894 261 N HN 0.942 nan 8.380 nan 0.000 0.544 262 G N 0.066 108.864 108.800 -0.004 0.000 2.838 262 G HA2 -0.025 3.936 3.960 0.000 0.000 0.210 262 G HA3 -0.025 3.936 3.960 0.000 0.000 0.210 262 G C 0.479 175.379 174.900 -0.000 0.000 1.153 262 G CA 0.315 45.410 45.100 -0.009 0.000 0.778 262 G HN 0.428 nan 8.290 nan 0.000 0.539 263 K N -0.354 120.053 120.400 0.012 0.000 3.161 263 K HA -0.188 4.132 4.320 0.000 0.000 0.270 263 K C 0.949 177.580 176.600 0.053 0.000 1.115 263 K CA 0.567 56.871 56.287 0.028 0.000 0.789 263 K CB -1.192 31.321 32.500 0.022 0.000 1.256 263 K HN 0.334 nan 8.250 nan 0.000 0.492 264 E N 1.168 121.397 120.200 0.048 0.000 2.086 264 E HA -0.213 4.137 4.350 0.000 0.000 0.200 264 E C 1.431 178.113 176.600 0.137 0.000 1.012 264 E CA 2.020 58.461 56.400 0.070 0.000 0.812 264 E CB 0.087 29.805 29.700 0.030 0.000 0.743 264 E HN 0.366 nan 8.360 nan 0.000 0.453 265 D N -0.571 119.903 120.400 0.122 0.000 2.137 265 D HA -0.072 4.568 4.640 0.000 0.000 0.202 265 D C 1.895 178.306 176.300 0.184 0.000 0.970 265 D CA 1.102 55.210 54.000 0.180 0.000 0.837 265 D CB -0.129 40.742 40.800 0.119 0.000 0.981 265 D HN 0.206 nan 8.370 nan 0.000 0.475 266 A N 1.479 124.369 122.820 0.118 0.000 1.883 266 A HA -0.170 4.151 4.320 0.000 0.000 0.217 266 A C 2.349 180.000 177.584 0.112 0.000 1.186 266 A CA 1.037 53.128 52.037 0.090 0.000 0.624 266 A CB -0.818 18.216 19.000 0.057 0.000 0.822 266 A HN 0.147 nan 8.150 nan 0.000 0.444 267 I N -1.775 118.882 120.570 0.144 0.000 2.163 267 I HA -0.290 3.880 4.170 0.000 0.000 0.243 267 I C 2.558 178.804 176.117 0.215 0.000 1.085 267 I CA 1.632 63.048 61.300 0.192 0.000 1.347 267 I CB -0.375 37.736 38.000 0.185 0.000 1.044 267 I HN 0.734 nan 8.210 nan 0.000 0.408 268 W N 2.310 123.645 121.300 0.057 0.000 2.379 268 W HA -0.222 4.438 4.660 0.000 0.000 0.307 268 W C 2.320 178.866 176.519 0.045 0.000 1.200 268 W CA 1.692 59.063 57.345 0.044 0.000 1.297 268 W CB -0.437 29.049 29.460 0.042 0.000 1.140 268 W HN 0.243 nan 8.180 nan 0.000 0.507 269 N N 1.266 120.001 118.700 0.059 0.000 2.205 269 N HA -0.235 4.505 4.740 0.000 0.000 0.186 269 N C 1.968 177.409 175.510 -0.115 0.000 1.015 269 N CA 1.507 54.521 53.050 -0.061 0.000 0.862 269 N CB -0.308 38.210 38.487 0.052 0.000 0.986 269 N HN 0.219 nan 8.380 nan 0.000 0.429 270 L N 0.934 122.126 121.223 -0.052 0.000 2.156 270 L HA 0.036 4.376 4.340 0.000 0.000 0.208 270 L C 1.968 178.807 176.870 -0.051 0.000 1.095 270 L CA 1.138 55.962 54.840 -0.026 0.000 0.770 270 L CB -0.412 41.657 42.059 0.017 0.000 0.914 270 L HN 0.131 nan 8.230 nan 0.000 0.439 271 L N -0.651 120.459 121.223 -0.189 0.000 2.072 271 L HA -0.097 4.243 4.340 0.000 0.000 0.205 271 L C 2.822 179.435 176.870 -0.428 0.000 1.079 271 L CA 1.270 55.881 54.840 -0.381 0.000 0.752 271 L CB -0.460 41.252 42.059 -0.579 0.000 0.906 271 L HN 0.286 nan 8.230 nan 0.000 0.436 272 R N -0.282 119.839 120.500 -0.631 0.000 2.080 272 R HA -0.186 4.154 4.340 0.000 0.000 0.236 272 R C 2.430 178.616 176.300 -0.190 0.000 1.137 272 R CA 1.596 57.400 56.100 -0.493 0.000 0.943 272 R CB -0.070 29.895 30.300 -0.557 0.000 0.846 272 R HN 0.358 nan 8.270 nan 0.000 0.431 273 Q N -0.156 119.563 119.800 -0.135 0.000 2.050 273 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 273 Q C 2.180 178.200 176.000 0.034 0.000 0.980 273 Q CA 1.554 57.334 55.803 -0.039 0.000 0.840 273 Q CB -0.346 28.381 28.738 -0.019 0.000 0.898 273 Q HN 0.445 nan 8.270 nan 0.000 0.424 274 A N 1.376 124.259 122.820 0.105 0.000 1.948 274 A HA -0.281 4.039 4.320 0.000 0.000 0.220 274 A C 2.091 179.751 177.584 0.127 0.000 1.177 274 A CA 1.922 54.120 52.037 0.269 0.000 0.636 274 A CB -0.623 18.632 19.000 0.425 0.000 0.815 274 A HN 0.456 nan 8.150 nan 0.000 0.449 275 Q N -0.670 119.151 119.800 0.036 0.000 2.020 275 Q HA -0.171 4.169 4.340 0.000 0.000 0.198 275 Q C 1.760 177.777 176.000 0.028 0.000 0.974 275 Q CA 1.372 57.205 55.803 0.051 0.000 0.829 275 Q CB -0.185 28.643 28.738 0.150 0.000 0.894 275 Q HN 0.663 nan 8.270 nan 0.000 0.433 276 E N 0.360 120.559 120.200 -0.001 0.000 2.267 276 E HA -0.189 4.161 4.350 0.000 0.000 0.197 276 E C 1.608 178.163 176.600 -0.074 0.000 0.998 276 E CA 1.087 57.471 56.400 -0.026 0.000 0.830 276 E CB 0.122 29.803 29.700 -0.032 0.000 0.751 276 E HN 0.222 nan 8.360 nan 0.000 0.491 277 K N -0.684 119.646 120.400 -0.116 0.000 2.216 277 K HA 0.110 4.431 4.320 0.000 0.000 0.207 277 K C 1.107 177.459 176.600 -0.413 0.000 1.041 277 K CA 0.337 56.432 56.287 -0.320 0.000 0.966 277 K CB 0.178 32.391 32.500 -0.478 0.000 0.955 277 K HN -0.062 nan 8.250 nan 0.000 0.468 278 F N 0.926 120.885 119.950 0.015 0.000 2.660 278 F HA 0.331 4.858 4.527 0.000 0.000 0.297 278 F C 1.087 176.780 175.800 -0.179 0.000 1.132 278 F CA -0.650 57.322 58.000 -0.046 0.000 1.372 278 F CB -0.039 38.996 39.000 0.058 0.000 1.003 278 F HN -0.001 nan 8.300 nan 0.000 0.524 279 G N 0.053 108.855 108.800 0.002 0.000 2.583 279 G HA2 0.020 3.980 3.960 0.000 0.000 0.275 279 G HA3 0.020 3.980 3.960 0.000 0.000 0.275 279 G C -0.226 174.725 174.900 0.085 0.000 1.342 279 G CA -0.734 44.396 45.100 0.051 0.000 1.030 279 G HN 0.141 nan 8.290 nan 0.000 0.520 280 K N 0.663 121.168 120.400 0.175 0.000 2.405 280 K HA -0.049 4.271 4.320 0.000 0.000 0.273 280 K C -0.214 176.406 176.600 0.033 0.000 1.116 280 K CA 0.559 56.904 56.287 0.097 0.000 1.155 280 K CB -0.075 32.447 32.500 0.037 0.000 0.858 280 K HN 0.491 nan 8.250 nan 0.000 0.477 281 D N 3.229 123.641 120.400 0.020 0.000 2.737 281 D HA -0.206 4.434 4.640 0.000 0.000 0.233 281 D C 0.288 176.589 176.300 0.001 0.000 1.155 281 D CA 0.838 54.842 54.000 0.006 0.000 0.667 281 D CB -0.156 40.645 40.800 0.001 0.000 1.060 281 D HN 0.577 nan 8.370 nan 0.000 0.427 282 K N -0.628 119.771 120.400 -0.001 0.000 2.214 282 K HA 0.091 4.412 4.320 0.000 0.000 0.201 282 K C 1.106 177.688 176.600 -0.029 0.000 1.049 282 K CA 0.418 56.691 56.287 -0.024 0.000 0.978 282 K CB 0.554 33.029 32.500 -0.042 0.000 0.842 282 K HN 0.204 nan 8.250 nan 0.000 0.474 283 S N 1.097 116.802 115.700 0.008 0.000 2.541 283 S HA 0.408 4.878 4.470 0.000 0.000 0.280 283 S C -2.471 172.184 174.600 0.090 0.000 1.112 283 S CA -1.359 56.872 58.200 0.052 0.000 0.925 283 S CB 2.033 65.287 63.200 0.091 0.000 1.067 283 S HN -0.129 nan 8.310 nan 0.000 0.479 284 P HA 0.233 nan 4.420 nan 0.000 0.257 284 P C 0.689 178.058 177.300 0.115 0.000 1.241 284 P CA 0.020 63.165 63.100 0.075 0.000 0.816 284 P CB 0.284 32.015 31.700 0.052 0.000 1.150 285 K N -0.525 119.985 120.400 0.184 0.000 2.021 285 K HA 0.074 4.394 4.320 0.000 0.000 0.205 285 K C 0.490 177.280 176.600 0.316 0.000 1.047 285 K CA 0.989 57.421 56.287 0.241 0.000 0.943 285 K CB -0.127 32.556 32.500 0.306 0.000 0.725 285 K HN 0.208 nan 8.250 nan 0.000 0.439 286 F N 1.162 121.242 119.950 0.216 0.000 2.615 286 F HA 0.197 4.724 4.527 0.000 0.000 0.312 286 F C -1.865 174.025 175.800 0.150 0.000 1.119 286 F CA -0.848 57.177 58.000 0.041 0.000 0.979 286 F CB 1.532 40.293 39.000 -0.398 0.000 1.266 286 F HN -0.108 nan 8.300 nan 0.000 0.444 287 Q N 6.766 125.979 119.800 -0.979 0.000 2.309 287 Q HA 0.350 4.690 4.340 0.000 0.000 0.270 287 Q C 0.016 175.319 176.000 -1.162 0.000 1.023 287 Q CA -0.873 54.474 55.803 -0.760 0.000 0.758 287 Q CB 2.744 31.286 28.738 -0.327 0.000 1.247 287 Q HN 0.794 nan 8.270 nan 0.000 0.455 288 L N 1.890 122.517 121.223 -0.994 0.000 2.012 288 L HA -0.019 4.321 4.340 0.000 0.000 0.210 288 L C 0.044 176.462 176.870 -0.754 0.000 1.073 288 L CA 1.880 56.127 54.840 -0.988 0.000 0.748 288 L CB 0.075 41.456 42.059 -1.130 0.000 0.891 288 L HN 0.607 nan 8.230 nan 0.000 0.431 289 F N 0.322 120.122 119.950 -0.250 0.000 2.329 289 F HA 0.643 5.170 4.527 0.000 0.000 0.362 289 F C 0.627 176.352 175.800 -0.125 0.000 1.113 289 F CA -0.449 57.467 58.000 -0.139 0.000 1.212 289 F CB 0.360 39.271 39.000 -0.149 0.000 1.509 289 F HN 0.024 nan 8.300 nan 0.000 0.546 290 G N 0.721 109.526 108.800 0.008 0.000 2.030 290 G HA2 0.346 4.306 3.960 0.000 0.000 0.309 290 G HA3 0.346 4.306 3.960 0.000 0.000 0.309 290 G C -1.292 173.592 174.900 -0.028 0.000 1.668 290 G CA -0.846 44.245 45.100 -0.016 0.000 0.926 290 G HN 0.285 nan 8.290 nan 0.000 0.652 291 S N 3.278 118.985 115.700 0.011 0.000 2.578 291 S HA 0.773 5.243 4.470 0.000 0.000 0.283 291 S C -1.648 172.962 174.600 0.016 0.000 1.195 291 S CA -0.927 57.283 58.200 0.017 0.000 1.050 291 S CB 1.806 65.028 63.200 0.036 0.000 1.012 291 S HN 0.710 nan 8.310 nan 0.000 0.511 292 P HA 0.210 nan 4.420 nan 0.000 0.274 292 P C -0.532 176.784 177.300 0.026 0.000 1.256 292 P CA -0.496 62.619 63.100 0.025 0.000 0.795 292 P CB 0.259 31.980 31.700 0.034 0.000 1.038 293 S N -0.442 115.273 115.700 0.025 0.000 2.599 293 S HA 0.206 4.676 4.470 0.000 0.000 0.303 293 S C 1.628 176.244 174.600 0.027 0.000 1.267 293 S CA 1.276 59.490 58.200 0.024 0.000 1.055 293 S CB -0.888 62.325 63.200 0.022 0.000 0.790 293 S HN 0.948 nan 8.310 nan 0.000 0.500 294 G N 2.372 111.188 108.800 0.026 0.000 2.302 294 G HA2 -0.238 3.722 3.960 0.000 0.000 0.263 294 G HA3 -0.238 3.722 3.960 0.000 0.000 0.263 294 G C -0.058 174.862 174.900 0.033 0.000 0.995 294 G CA 0.244 45.361 45.100 0.028 0.000 0.622 294 G HN 0.641 nan 8.290 nan 0.000 0.538 295 Q N 0.160 119.981 119.800 0.034 0.000 2.274 295 Q HA 0.726 5.066 4.340 0.000 0.000 0.260 295 Q C -0.189 175.837 176.000 0.043 0.000 0.974 295 Q CA -0.313 55.513 55.803 0.039 0.000 0.876 295 Q CB 2.325 31.086 28.738 0.037 0.000 1.297 295 Q HN 0.480 nan 8.270 nan 0.000 0.446 296 K N 1.010 121.441 120.400 0.052 0.000 2.508 296 K HA 0.198 4.518 4.320 0.000 0.000 0.260 296 K C -1.315 175.330 176.600 0.076 0.000 0.949 296 K CA -0.506 55.816 56.287 0.060 0.000 0.834 296 K CB 1.260 33.796 32.500 0.061 0.000 1.365 296 K HN 0.482 nan 8.250 nan 0.000 0.437 297 D N 1.986 122.440 120.400 0.089 0.000 2.812 297 D HA -0.199 4.441 4.640 0.000 0.000 0.237 297 D C -0.760 175.605 176.300 0.108 0.000 1.162 297 D CA 0.894 54.968 54.000 0.123 0.000 0.740 297 D CB -0.848 40.041 40.800 0.147 0.000 1.000 297 D HN 0.384 nan 8.370 nan 0.000 0.416 298 L N 0.839 122.108 121.223 0.076 0.000 2.265 298 L HA 0.318 4.658 4.340 0.000 0.000 0.288 298 L C 2.000 178.851 176.870 -0.033 0.000 1.058 298 L CA -0.598 54.259 54.840 0.029 0.000 0.809 298 L CB 0.981 43.050 42.059 0.016 0.000 1.179 298 L HN 0.303 nan 8.230 nan 0.000 0.429 299 L N 1.990 123.155 121.223 -0.096 0.000 3.159 299 L HA -0.356 3.984 4.340 0.000 0.000 0.370 299 L C -0.429 176.109 176.870 -0.553 0.000 1.458 299 L CA 1.588 56.202 54.840 -0.376 0.000 3.093 299 L CB -0.912 40.764 42.059 -0.639 0.000 1.152 299 L HN 0.406 nan 8.230 nan 0.000 0.779 300 F N -0.839 119.212 119.950 0.168 0.000 2.603 300 F HA 0.503 5.030 4.527 0.000 0.000 0.317 300 F C 0.373 176.319 175.800 0.243 0.000 1.066 300 F CA -0.942 57.222 58.000 0.273 0.000 0.941 300 F CB 1.185 40.380 39.000 0.325 0.000 1.291 300 F HN -0.258 nan 8.300 nan 0.000 0.472 301 K N 1.679 122.350 120.400 0.453 0.000 2.416 301 K HA 0.042 4.362 4.320 0.000 0.000 0.283 301 K C 0.415 177.148 176.600 0.222 0.000 1.037 301 K CA 0.001 56.453 56.287 0.275 0.000 0.995 301 K CB 0.441 33.068 32.500 0.211 0.000 0.938 301 K HN 0.544 nan 8.250 nan 0.000 0.475 302 D N 0.969 121.459 120.400 0.150 0.000 2.218 302 D HA -0.159 4.481 4.640 0.000 0.000 0.204 302 D C 1.578 177.908 176.300 0.050 0.000 0.976 302 D CA 1.450 55.521 54.000 0.119 0.000 0.853 302 D CB 0.065 40.909 40.800 0.073 0.000 0.939 302 D HN 0.561 nan 8.370 nan 0.000 0.481 303 S N 0.403 116.110 115.700 0.011 0.000 2.515 303 S HA 0.127 4.597 4.470 0.000 0.000 0.231 303 S C 1.101 175.689 174.600 -0.021 0.000 0.987 303 S CA 0.048 58.225 58.200 -0.040 0.000 0.936 303 S CB -0.084 63.043 63.200 -0.122 0.000 0.766 303 S HN 0.227 nan 8.310 nan 0.000 0.528 304 A N 1.909 124.699 122.820 -0.050 0.000 2.466 304 A HA 0.562 4.882 4.320 0.000 0.000 0.238 304 A C 0.933 177.991 177.584 -0.876 0.000 1.074 304 A CA 0.122 51.923 52.037 -0.394 0.000 0.774 304 A CB -0.166 18.484 19.000 -0.583 0.000 1.015 304 A HN 1.098 nan 8.150 nan 0.000 0.498 305 I N -1.830 118.156 120.570 -0.973 0.000 4.390 305 I HA 0.604 4.774 4.170 0.000 0.000 0.334 305 I C 0.326 176.009 176.117 -0.724 0.000 1.379 305 I CA 0.333 61.167 61.300 -0.777 0.000 1.197 305 I CB 0.188 37.982 38.000 -0.344 0.000 1.396 305 I HN 0.975 nan 8.210 nan 0.000 0.511 306 G N 0.943 109.138 108.800 -1.008 0.000 2.324 306 G HA2 0.345 4.305 3.960 0.000 0.000 0.293 306 G HA3 0.345 4.305 3.960 0.000 0.000 0.293 306 G C -1.876 172.644 174.900 -0.634 0.000 1.297 306 G CA -0.710 44.105 45.100 -0.475 0.000 0.853 306 G HN 0.062 nan 8.290 nan 0.000 0.535 307 F N -0.200 119.763 119.950 0.022 0.000 2.631 307 F HA 0.845 5.372 4.527 0.000 0.000 0.328 307 F C 0.538 176.481 175.800 0.237 0.000 1.067 307 F CA -0.646 57.422 58.000 0.113 0.000 0.969 307 F CB 2.636 41.732 39.000 0.161 0.000 1.332 307 F HN 0.571 nan 8.300 nan 0.000 0.490 308 S N 1.242 117.246 115.700 0.507 0.000 2.672 308 S HA 0.529 4.999 4.470 0.000 0.000 0.291 308 S C -0.939 173.827 174.600 0.277 0.000 1.145 308 S CA -0.736 57.692 58.200 0.381 0.000 1.013 308 S CB 0.879 64.196 63.200 0.195 0.000 1.017 308 S HN 0.655 nan 8.310 nan 0.000 0.487 309 R N 3.031 123.489 120.500 -0.070 0.000 2.585 309 R HA 0.292 4.632 4.340 0.000 0.000 0.275 309 R C -0.941 175.253 176.300 -0.178 0.000 1.018 309 R CA 0.254 56.028 56.100 -0.543 0.000 1.072 309 R CB 0.185 29.806 30.300 -1.132 0.000 0.953 309 R HN 0.503 nan 8.270 nan 0.000 0.419 310 V N 8.830 128.675 119.914 -0.114 0.000 2.364 310 V HA 0.303 4.423 4.120 0.000 0.000 0.272 310 V C -1.850 174.208 176.094 -0.060 0.000 1.036 310 V CA -1.935 60.356 62.300 -0.016 0.000 0.880 310 V CB 1.358 33.199 31.823 0.029 0.000 0.991 310 V HN 0.865 nan 8.190 nan 0.000 0.460 311 P HA 0.105 nan 4.420 nan 0.000 0.267 311 P C -2.453 174.828 177.300 -0.031 0.000 1.201 311 P CA -0.630 62.444 63.100 -0.044 0.000 0.775 311 P CB -0.190 31.502 31.700 -0.015 0.000 0.854 312 P HA 0.088 nan 4.420 nan 0.000 0.273 312 P C 0.201 177.493 177.300 -0.014 0.000 1.250 312 P CA -0.023 63.060 63.100 -0.028 0.000 0.793 312 P CB 0.368 32.050 31.700 -0.030 0.000 1.011 313 R N -1.454 119.039 120.500 -0.012 0.000 3.953 313 R HA -0.123 4.217 4.340 0.000 0.000 0.340 313 R C -0.226 176.073 176.300 -0.002 0.000 1.195 313 R CA 0.604 56.699 56.100 -0.008 0.000 0.929 313 R CB -2.281 28.013 30.300 -0.010 0.000 1.402 313 R HN 0.509 nan 8.270 nan 0.000 0.540 314 I N 2.905 123.480 120.570 0.008 0.000 2.310 314 I HA 0.060 4.230 4.170 0.000 0.000 0.287 314 I C 0.993 177.131 176.117 0.036 0.000 1.073 314 I CA -0.625 60.694 61.300 0.032 0.000 1.216 314 I CB 0.679 38.718 38.000 0.064 0.000 1.415 314 I HN 0.054 nan 8.210 nan 0.000 0.480 315 D N 3.884 124.297 120.400 0.022 0.000 2.440 315 D HA 0.047 4.687 4.640 0.000 0.000 0.269 315 D C 1.384 177.725 176.300 0.068 0.000 1.249 315 D CA -0.337 53.675 54.000 0.020 0.000 1.055 315 D CB 0.370 41.165 40.800 -0.010 0.000 1.104 315 D HN 0.357 nan 8.370 nan 0.000 0.561 316 S N -1.373 114.369 115.700 0.070 0.000 2.356 316 S HA -0.090 4.380 4.470 0.000 0.000 0.223 316 S C 2.133 176.856 174.600 0.205 0.000 1.032 316 S CA 1.260 59.553 58.200 0.155 0.000 1.005 316 S CB -1.469 61.815 63.200 0.140 0.000 0.867 316 S HN 0.668 nan 8.310 nan 0.000 0.449 317 G N 1.450 110.261 108.800 0.018 0.000 2.418 317 G HA2 0.002 3.962 3.960 0.000 0.000 0.217 317 G HA3 0.002 3.962 3.960 0.000 0.000 0.217 317 G C 1.530 176.291 174.900 -0.231 0.000 1.158 317 G CA 0.802 45.642 45.100 -0.433 0.000 0.771 317 G HN 0.494 nan 8.290 nan 0.000 0.545 318 L N -0.996 120.164 121.223 -0.105 0.000 2.217 318 L HA 0.019 4.359 4.340 0.000 0.000 0.211 318 L C 2.533 179.431 176.870 0.047 0.000 1.107 318 L CA 0.733 55.548 54.840 -0.042 0.000 0.783 318 L CB -0.244 41.801 42.059 -0.023 0.000 0.919 318 L HN 0.341 nan 8.230 nan 0.000 0.442 319 Y N 0.385 120.685 120.300 0.001 0.000 2.200 319 Y HA -0.231 4.319 4.550 0.000 0.000 0.290 319 Y C 2.269 178.215 175.900 0.076 0.000 1.137 319 Y CA 1.471 59.597 58.100 0.042 0.000 1.163 319 Y CB -0.018 38.484 38.460 0.070 0.000 0.988 319 Y HN 0.013 nan 8.280 nan 0.000 0.518 320 L N -0.455 120.867 121.223 0.165 0.000 2.027 320 L HA 0.084 4.424 4.340 0.000 0.000 0.206 320 L C 1.179 178.129 176.870 0.132 0.000 1.074 320 L CA 0.966 55.912 54.840 0.176 0.000 0.745 320 L CB -1.002 41.235 42.059 0.296 0.000 0.898 320 L HN 0.469 nan 8.230 nan 0.000 0.433 321 G N -1.782 107.071 108.800 0.088 0.000 2.663 321 G HA2 -0.192 3.768 3.960 0.000 0.000 0.686 321 G HA3 -0.192 3.768 3.960 0.000 0.000 0.686 321 G C 0.335 175.331 174.900 0.160 0.000 1.246 321 G CA -0.286 44.858 45.100 0.073 0.000 0.795 321 G HN 0.055 nan 8.290 nan 0.000 0.627 322 S N 0.450 116.225 115.700 0.126 0.000 2.355 322 S HA -0.012 4.458 4.470 0.000 0.000 0.222 322 S C 2.756 177.474 174.600 0.197 0.000 1.031 322 S CA 2.320 60.614 58.200 0.158 0.000 0.993 322 S CB -0.606 62.652 63.200 0.097 0.000 0.859 322 S HN 1.828 nan 8.310 nan 0.000 0.453 323 G N 1.066 109.974 108.800 0.180 0.000 2.491 323 G HA2 -0.284 3.676 3.960 0.000 0.000 0.218 323 G HA3 -0.284 3.676 3.960 0.000 0.000 0.218 323 G C 1.319 176.350 174.900 0.218 0.000 1.180 323 G CA 1.113 46.318 45.100 0.174 0.000 0.774 323 G HN 0.442 nan 8.290 nan 0.000 0.562 324 Y N 0.508 120.852 120.300 0.073 0.000 2.109 324 Y HA -0.012 4.538 4.550 0.000 0.000 0.285 324 Y C 2.496 178.434 175.900 0.064 0.000 1.131 324 Y CA 0.768 58.896 58.100 0.047 0.000 1.121 324 Y CB -1.149 37.332 38.460 0.035 0.000 0.987 324 Y HN 0.201 nan 8.280 nan 0.000 0.495 325 F N 0.704 120.693 119.950 0.064 0.000 2.091 325 F HA -0.303 4.224 4.527 0.000 0.000 0.299 325 F C 2.364 178.130 175.800 -0.055 0.000 1.103 325 F CA 2.594 60.580 58.000 -0.024 0.000 1.228 325 F CB -0.652 38.388 39.000 0.067 0.000 0.984 325 F HN 0.014 nan 8.300 nan 0.000 0.477 326 T N 0.054 114.701 114.554 0.155 0.000 2.777 326 T HA -0.147 4.203 4.350 0.000 0.000 0.266 326 T C 2.211 176.875 174.700 -0.060 0.000 1.040 326 T CA 1.243 63.370 62.100 0.045 0.000 1.141 326 T CB -0.858 68.059 68.868 0.081 0.000 0.868 326 T HN 0.348 nan 8.240 nan 0.000 0.444 327 A N 0.882 123.698 122.820 -0.007 0.000 1.986 327 A HA -0.077 4.243 4.320 0.000 0.000 0.220 327 A C 2.228 179.731 177.584 -0.135 0.000 1.171 327 A CA 1.357 53.375 52.037 -0.031 0.000 0.640 327 A CB -0.765 18.284 19.000 0.081 0.000 0.811 327 A HN 0.523 nan 8.150 nan 0.000 0.451 328 I N -1.347 119.057 120.570 -0.276 0.000 2.235 328 I HA -0.199 3.972 4.170 0.000 0.000 0.241 328 I C 2.775 178.571 176.117 -0.536 0.000 1.085 328 I CA 1.060 62.063 61.300 -0.496 0.000 1.378 328 I CB -0.313 37.153 38.000 -0.891 0.000 1.076 328 I HN 0.307 nan 8.210 nan 0.000 0.415 329 Q N 0.662 120.111 119.800 -0.584 0.000 2.061 329 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 329 Q C 2.020 177.911 176.000 -0.181 0.000 0.984 329 Q CA 1.531 57.109 55.803 -0.375 0.000 0.846 329 Q CB -0.350 28.253 28.738 -0.225 0.000 0.902 329 Q HN 0.460 nan 8.270 nan 0.000 0.421 330 N N 0.554 119.170 118.700 -0.140 0.000 2.184 330 N HA -0.159 4.581 4.740 0.000 0.000 0.190 330 N C 1.610 177.117 175.510 -0.005 0.000 1.011 330 N CA 1.017 54.025 53.050 -0.070 0.000 0.867 330 N CB -0.241 38.195 38.487 -0.085 0.000 0.993 330 N HN 0.256 nan 8.380 nan 0.000 0.433 331 L N -0.380 120.814 121.223 -0.048 0.000 2.558 331 L HA 0.096 4.436 4.340 0.000 0.000 0.225 331 L C 1.202 178.126 176.870 0.091 0.000 1.128 331 L CA -0.006 54.850 54.840 0.028 0.000 0.868 331 L CB 0.070 42.082 42.059 -0.078 0.000 1.006 331 L HN 0.025 nan 8.230 nan 0.000 0.454 332 R N 0.000 120.498 120.500 -0.003 0.000 2.786 332 R HA 0.000 4.340 4.340 0.000 0.000 0.208 332 R CA 0.000 56.101 56.100 0.002 0.000 0.921 332 R CB 0.000 30.270 30.300 -0.049 0.000 0.687 332 R HN 0.000 nan 8.270 nan 0.000 0.535