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 1kl2_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKYLPQQDPQ VFAAIEQERK RQHAKIELIA SENFVSRAVM EAQGSVLTNK DATA SEQUENCE YAEGYPGRRY YGGCEYVDIV EELARERAKQ LFGAEHANVQ PHSGAQANMA DATA SEQUENCE VYFTVLEHGD TVLGMNLSHG GHLTHGSPVN FSGVQYNFVA YGVDPETHVI DATA SEQUENCE DYDDVREKAR LHRPKLIVAA ASAYPRIIDF AKFREIADEV GAYLMVDMAH DATA SEQUENCE IAGLVAAGLH PNPVPYAHFV TTTTHKTLRG PRGGMILCQE QFAKQIDKAI DATA SEQUENCE FPGIQGGPLM HVIAAKAVAF GEALQDDFKA YAKRVVDNAK RLASALQNEG DATA SEQUENCE FTLVSGGTDN HLLLVDLRPQ QLTGKTAEKV LDEVGITVNK NTIPYDPESP DATA SEQUENCE FVTSGIRIGT AAVTTRGFGL EEMDEIAAII GLVLKNVGSE QALEEARQRV DATA SEQUENCE AALTD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.216 176.300 -0.140 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.647 32.600 0.079 0.000 1.302 2 K N 1.342 121.640 120.400 -0.170 0.000 2.172 2 K HA 0.199 4.529 4.320 0.016 0.000 0.203 2 K C 0.902 177.156 176.600 -0.577 0.000 1.040 2 K CA 1.640 57.670 56.287 -0.427 0.000 0.974 2 K CB 0.279 32.424 32.500 -0.592 0.000 0.857 2 K HN 0.714 nan 8.250 nan 0.000 0.464 3 Y N 0.352 120.587 120.300 -0.108 0.000 2.509 3 Y HA 0.013 4.573 4.550 0.015 0.000 0.270 3 Y C 1.853 177.680 175.900 -0.123 0.000 1.103 3 Y CA -0.130 57.909 58.100 -0.102 0.000 1.278 3 Y CB 0.016 38.436 38.460 -0.066 0.000 1.087 3 Y HN -0.042 nan 8.280 nan 0.000 0.542 4 L N 1.709 122.919 121.223 -0.021 0.000 2.017 4 L HA -0.047 4.302 4.340 0.016 0.000 0.208 4 L C -0.843 175.925 176.870 -0.170 0.000 1.073 4 L CA 1.930 56.744 54.840 -0.044 0.000 0.745 4 L CB -1.534 40.551 42.059 0.043 0.000 0.894 4 L HN -0.015 nan 8.230 nan 0.000 0.432 5 P HA -0.169 nan 4.420 nan 0.000 0.220 5 P C 1.333 178.480 177.300 -0.254 0.000 1.148 5 P CA 1.120 63.825 63.100 -0.659 0.000 0.803 5 P CB 0.125 31.103 31.700 -1.203 0.000 0.782 6 Q N -0.473 119.212 119.800 -0.191 0.000 2.204 6 Q HA -0.098 4.252 4.340 0.016 0.000 0.198 6 Q C 2.263 178.240 176.000 -0.038 0.000 0.946 6 Q CA 1.269 57.014 55.803 -0.097 0.000 0.859 6 Q CB -0.789 27.894 28.738 -0.092 0.000 0.946 6 Q HN 0.009 nan 8.270 nan 0.000 0.474 7 Q N 0.484 120.274 119.800 -0.018 0.000 1.990 7 Q HA -0.065 4.285 4.340 0.016 0.000 0.200 7 Q C -0.321 175.687 176.000 0.013 0.000 0.980 7 Q CA 1.789 57.597 55.803 0.010 0.000 0.832 7 Q CB 0.065 28.820 28.738 0.027 0.000 0.897 7 Q HN 0.170 nan 8.270 nan 0.000 0.427 8 D N -1.135 119.279 120.400 0.023 0.000 2.378 8 D HA 0.237 4.886 4.640 0.016 0.000 0.265 8 D C -2.205 174.151 176.300 0.092 0.000 1.229 8 D CA -1.909 52.121 54.000 0.050 0.000 0.914 8 D CB 1.395 42.229 40.800 0.056 0.000 1.140 8 D HN 0.011 nan 8.370 nan 0.000 0.516 9 P HA -0.142 nan 4.420 nan 0.000 0.216 9 P C 1.360 178.738 177.300 0.130 0.000 1.150 9 P CA 1.205 64.382 63.100 0.128 0.000 0.837 9 P CB 0.537 32.284 31.700 0.078 0.000 0.786 10 Q N -0.869 118.979 119.800 0.081 0.000 2.050 10 Q HA -0.101 4.249 4.340 0.016 0.000 0.202 10 Q C 2.111 178.147 176.000 0.059 0.000 0.980 10 Q CA 1.286 57.123 55.803 0.056 0.000 0.840 10 Q CB -0.733 28.027 28.738 0.037 0.000 0.898 10 Q HN 0.117 nan 8.270 nan 0.000 0.424 11 V N 0.340 120.301 119.914 0.078 0.000 2.379 11 V HA -0.210 3.920 4.120 0.016 0.000 0.245 11 V C 1.879 178.031 176.094 0.097 0.000 1.044 11 V CA 1.454 63.797 62.300 0.073 0.000 1.036 11 V CB -0.520 31.347 31.823 0.073 0.000 0.664 11 V HN 0.311 nan 8.190 nan 0.000 0.453 12 F N 1.706 121.657 119.950 0.003 0.000 2.126 12 F HA -0.169 4.367 4.527 0.015 0.000 0.299 12 F C 2.245 178.045 175.800 0.000 0.000 1.096 12 F CA 1.343 59.344 58.000 0.001 0.000 1.255 12 F CB -0.582 38.417 39.000 -0.001 0.000 0.997 12 F HN 0.087 nan 8.300 nan 0.000 0.479 13 A N 0.163 122.921 122.820 -0.104 0.000 1.902 13 A HA -0.022 4.308 4.320 0.016 0.000 0.217 13 A C 2.400 179.877 177.584 -0.179 0.000 1.181 13 A CA 1.764 53.695 52.037 -0.176 0.000 0.623 13 A CB -1.481 17.498 19.000 -0.035 0.000 0.818 13 A HN 0.473 nan 8.150 nan 0.000 0.443 14 A N -0.356 122.400 122.820 -0.106 0.000 1.929 14 A HA 0.062 4.392 4.320 0.016 0.000 0.216 14 A C 2.079 179.601 177.584 -0.104 0.000 1.176 14 A CA 1.201 53.190 52.037 -0.080 0.000 0.628 14 A CB -0.497 18.482 19.000 -0.035 0.000 0.816 14 A HN 0.470 nan 8.150 nan 0.000 0.444 15 I N -0.308 120.183 120.570 -0.131 0.000 2.226 15 I HA -0.204 3.975 4.170 0.016 0.000 0.245 15 I C 2.394 178.394 176.117 -0.195 0.000 1.100 15 I CA 1.161 62.387 61.300 -0.123 0.000 1.374 15 I CB -0.246 37.711 38.000 -0.072 0.000 1.057 15 I HN 0.272 nan 8.210 nan 0.000 0.413 16 E N 0.637 120.614 120.200 -0.372 0.000 2.106 16 E HA -0.225 4.135 4.350 0.016 0.000 0.192 16 E C 2.159 178.643 176.600 -0.193 0.000 0.984 16 E CA 1.144 57.326 56.400 -0.363 0.000 0.806 16 E CB -0.231 29.110 29.700 -0.598 0.000 0.750 16 E HN 0.603 nan 8.360 nan 0.000 0.458 17 Q N 0.309 120.016 119.800 -0.156 0.000 2.084 17 Q HA -0.191 4.159 4.340 0.016 0.000 0.202 17 Q C 2.113 178.081 176.000 -0.054 0.000 0.978 17 Q CA 1.421 57.173 55.803 -0.085 0.000 0.844 17 Q CB -0.105 28.593 28.738 -0.065 0.000 0.898 17 Q HN 0.100 nan 8.270 nan 0.000 0.426 18 E N 1.347 121.515 120.200 -0.053 0.000 2.051 18 E HA -0.191 4.169 4.350 0.016 0.000 0.192 18 E C 1.865 178.460 176.600 -0.008 0.000 0.991 18 E CA 1.302 57.690 56.400 -0.020 0.000 0.799 18 E CB -0.046 29.647 29.700 -0.013 0.000 0.748 18 E HN 0.145 nan 8.360 nan 0.000 0.449 19 R N 0.185 120.666 120.500 -0.033 0.000 2.083 19 R HA -0.163 4.187 4.340 0.016 0.000 0.237 19 R C 2.284 178.575 176.300 -0.015 0.000 1.137 19 R CA 2.052 58.135 56.100 -0.029 0.000 0.951 19 R CB -0.117 30.149 30.300 -0.057 0.000 0.851 19 R HN 0.105 nan 8.270 nan 0.000 0.434 20 K N -0.267 120.119 120.400 -0.024 0.000 2.057 20 K HA -0.184 4.146 4.320 0.016 0.000 0.207 20 K C 2.258 178.884 176.600 0.043 0.000 1.049 20 K CA 1.413 57.705 56.287 0.008 0.000 0.931 20 K CB -0.243 32.249 32.500 -0.013 0.000 0.714 20 K HN 0.135 nan 8.250 nan 0.000 0.440 21 R N 1.528 122.042 120.500 0.023 0.000 2.091 21 R HA -0.189 4.161 4.340 0.016 0.000 0.238 21 R C 2.094 178.422 176.300 0.046 0.000 1.136 21 R CA 1.675 57.794 56.100 0.032 0.000 0.959 21 R CB -0.074 30.240 30.300 0.024 0.000 0.856 21 R HN 0.307 nan 8.270 nan 0.000 0.437 22 Q N -1.201 118.630 119.800 0.052 0.000 2.181 22 Q HA -0.242 4.107 4.340 0.016 0.000 0.205 22 Q C 1.868 177.849 176.000 -0.033 0.000 0.980 22 Q CA 2.004 57.843 55.803 0.060 0.000 0.862 22 Q CB -0.140 28.640 28.738 0.070 0.000 0.905 22 Q HN 0.566 nan 8.270 nan 0.000 0.429 23 H N -0.671 118.336 119.070 -0.104 0.000 2.431 23 H HA 0.140 4.705 4.556 0.016 0.000 0.295 23 H C 1.752 177.057 175.328 -0.038 0.000 1.038 23 H CA 1.223 57.205 56.048 -0.111 0.000 1.360 23 H CB 0.134 29.840 29.762 -0.094 0.000 1.433 23 H HN 0.191 nan 8.280 nan 0.000 0.536 24 A N 1.124 123.935 122.820 -0.015 0.000 1.970 24 A HA 0.062 4.392 4.320 0.016 0.000 0.216 24 A C 1.017 178.578 177.584 -0.038 0.000 1.170 24 A CA 0.447 52.465 52.037 -0.031 0.000 0.645 24 A CB 0.016 19.046 19.000 0.051 0.000 0.816 24 A HN 0.201 nan 8.150 nan 0.000 0.447 25 K N -0.340 120.053 120.400 -0.012 0.000 2.090 25 K HA 0.499 4.829 4.320 0.016 0.000 0.250 25 K C -0.795 175.811 176.600 0.011 0.000 1.004 25 K CA -0.374 55.919 56.287 0.011 0.000 0.919 25 K CB 0.976 33.493 32.500 0.028 0.000 1.045 25 K HN 0.219 nan 8.250 nan 0.000 0.471 26 I N 1.833 122.421 120.570 0.031 0.000 2.282 26 I HA 0.054 4.233 4.170 0.016 0.000 0.290 26 I C 0.275 176.406 176.117 0.023 0.000 1.090 26 I CA -0.448 60.870 61.300 0.030 0.000 1.231 26 I CB 0.593 38.647 38.000 0.091 0.000 1.434 26 I HN 0.452 nan 8.210 nan 0.000 0.487 27 E N 6.461 126.686 120.200 0.041 0.000 1.944 27 E HA 0.135 4.495 4.350 0.016 0.000 0.272 27 E C 0.304 176.892 176.600 -0.020 0.000 1.195 27 E CA 0.140 56.561 56.400 0.035 0.000 0.926 27 E CB 0.356 30.113 29.700 0.094 0.000 1.051 27 E HN 0.593 nan 8.360 nan 0.000 0.404 28 L N 4.946 126.158 121.223 -0.018 0.000 2.667 28 L HA 0.283 4.632 4.340 0.016 0.000 0.232 28 L C 0.304 177.158 176.870 -0.025 0.000 1.138 28 L CA -0.373 54.453 54.840 -0.024 0.000 0.921 28 L CB -0.037 42.010 42.059 -0.020 0.000 1.180 28 L HN 0.546 nan 8.230 nan 0.000 0.487 29 I N 0.991 121.544 120.570 -0.027 0.000 2.662 29 I HA -0.093 4.087 4.170 0.016 0.000 0.285 29 I C 1.647 177.773 176.117 0.015 0.000 1.161 29 I CA 0.002 61.297 61.300 -0.009 0.000 1.415 29 I CB 1.250 39.244 38.000 -0.010 0.000 1.385 29 I HN 0.164 nan 8.210 nan 0.000 0.552 30 A N 4.630 127.485 122.820 0.058 0.000 2.019 30 A HA -0.141 4.189 4.320 0.016 0.000 0.219 30 A C 2.074 179.804 177.584 0.243 0.000 1.164 30 A CA 1.777 53.895 52.037 0.135 0.000 0.644 30 A CB -0.380 18.670 19.000 0.083 0.000 0.805 30 A HN 0.798 nan 8.150 nan 0.000 0.449 31 S N -0.912 114.895 115.700 0.180 0.000 2.577 31 S HA 0.220 4.700 4.470 0.016 0.000 0.219 31 S C 0.316 174.914 174.600 -0.004 0.000 0.962 31 S CA -0.434 57.782 58.200 0.028 0.000 0.921 31 S CB 0.052 63.271 63.200 0.032 0.000 0.789 31 S HN 0.592 nan 8.310 nan 0.000 0.497 32 E N 1.193 121.383 120.200 -0.016 0.000 2.254 32 E HA 0.519 4.879 4.350 0.016 0.000 0.261 32 E C -0.535 175.959 176.600 -0.175 0.000 1.051 32 E CA -0.780 55.566 56.400 -0.090 0.000 0.902 32 E CB 0.705 30.322 29.700 -0.139 0.000 1.168 32 E HN 0.203 nan 8.360 nan 0.000 0.423 33 N N -0.260 118.261 118.700 -0.299 0.000 3.339 33 N HA 0.294 5.044 4.740 0.016 0.000 0.275 33 N C -1.982 173.203 175.510 -0.543 0.000 1.514 33 N CA -0.500 52.325 53.050 -0.375 0.000 0.879 33 N CB 0.882 39.316 38.487 -0.088 0.000 1.557 33 N HN 0.208 nan 8.380 nan 0.000 0.524 34 F N 1.108 121.075 119.950 0.028 0.000 2.477 34 F HA 0.391 4.927 4.527 0.014 0.000 0.335 34 F C 0.699 176.500 175.800 0.001 0.000 1.130 34 F CA -0.830 57.175 58.000 0.008 0.000 0.948 34 F CB 1.198 40.196 39.000 -0.003 0.000 1.154 34 F HN 0.161 nan 8.300 nan 0.000 0.439 35 V N 0.126 120.137 119.914 0.162 0.000 3.083 35 V HA 0.674 4.803 4.120 0.016 0.000 0.306 35 V C 0.430 176.569 176.094 0.074 0.000 1.077 35 V CA -0.837 61.515 62.300 0.087 0.000 1.073 35 V CB 1.089 32.944 31.823 0.053 0.000 1.081 35 V HN 0.829 nan 8.190 nan 0.000 0.474 36 S N 1.903 117.626 115.700 0.037 0.000 2.624 36 S HA 0.359 4.839 4.470 0.016 0.000 0.263 36 S C 0.878 175.489 174.600 0.018 0.000 1.287 36 S CA -0.251 57.964 58.200 0.024 0.000 0.990 36 S CB 0.812 64.017 63.200 0.009 0.000 0.950 36 S HN 0.724 nan 8.310 nan 0.000 0.561 37 R N 0.378 120.885 120.500 0.012 0.000 2.115 37 R HA -0.038 4.311 4.340 0.016 0.000 0.230 37 R C 2.523 178.826 176.300 0.004 0.000 1.111 37 R CA 1.247 57.353 56.100 0.009 0.000 0.976 37 R CB -0.886 29.417 30.300 0.006 0.000 0.870 37 R HN 0.824 nan 8.270 nan 0.000 0.445 38 A N 0.434 123.254 122.820 -0.001 0.000 1.877 38 A HA -0.115 4.214 4.320 0.016 0.000 0.216 38 A C 2.277 179.853 177.584 -0.014 0.000 1.186 38 A CA 1.318 53.350 52.037 -0.008 0.000 0.620 38 A CB -0.524 18.469 19.000 -0.011 0.000 0.822 38 A HN 0.116 nan 8.150 nan 0.000 0.443 39 V N -0.049 119.856 119.914 -0.015 0.000 2.287 39 V HA -0.341 3.788 4.120 0.016 0.000 0.248 39 V C 2.663 178.749 176.094 -0.014 0.000 1.053 39 V CA 2.389 64.674 62.300 -0.025 0.000 1.027 39 V CB -0.712 31.097 31.823 -0.023 0.000 0.646 39 V HN 0.585 nan 8.190 nan 0.000 0.447 40 M N -0.797 118.804 119.600 0.002 0.000 2.159 40 M HA -0.208 4.282 4.480 0.016 0.000 0.263 40 M C 2.184 178.491 176.300 0.011 0.000 1.063 40 M CA 1.810 57.117 55.300 0.011 0.000 1.110 40 M CB -0.488 32.124 32.600 0.020 0.000 1.374 40 M HN 0.376 nan 8.290 nan 0.000 0.411 41 E N 0.252 120.456 120.200 0.006 0.000 2.110 41 E HA -0.160 4.200 4.350 0.016 0.000 0.193 41 E C 2.105 178.707 176.600 0.003 0.000 0.988 41 E CA 1.217 57.620 56.400 0.006 0.000 0.804 41 E CB -0.113 29.588 29.700 0.001 0.000 0.745 41 E HN 0.519 nan 8.360 nan 0.000 0.458 42 A N 1.225 124.042 122.820 -0.005 0.000 1.898 42 A HA -0.212 4.118 4.320 0.016 0.000 0.216 42 A C 2.046 179.640 177.584 0.017 0.000 1.181 42 A CA 1.141 53.174 52.037 -0.007 0.000 0.620 42 A CB -0.329 18.653 19.000 -0.030 0.000 0.819 42 A HN 0.158 nan 8.150 nan 0.000 0.442 43 Q N -0.926 118.885 119.800 0.018 0.000 2.224 43 Q HA -0.101 4.249 4.340 0.016 0.000 0.203 43 Q C 1.794 177.843 176.000 0.082 0.000 0.970 43 Q CA 1.156 56.995 55.803 0.061 0.000 0.865 43 Q CB -0.280 28.480 28.738 0.037 0.000 0.922 43 Q HN 0.664 nan 8.270 nan 0.000 0.445 44 G N 0.998 109.821 108.800 0.037 0.000 3.181 44 G HA2 0.013 3.982 3.960 0.016 0.000 0.219 44 G HA3 0.013 3.982 3.960 0.016 0.000 0.219 44 G C 0.524 175.422 174.900 -0.003 0.000 1.182 44 G CA 0.136 45.246 45.100 0.017 0.000 0.791 44 G HN 0.291 nan 8.290 nan 0.000 0.537 45 S N -0.439 115.264 115.700 0.005 0.000 2.640 45 S HA 0.207 4.687 4.470 0.016 0.000 0.262 45 S C 1.620 176.195 174.600 -0.042 0.000 1.232 45 S CA 0.120 58.312 58.200 -0.012 0.000 0.988 45 S CB 1.248 64.448 63.200 0.000 0.000 1.034 45 S HN 0.552 nan 8.310 nan 0.000 0.569 46 V N -1.627 118.260 119.914 -0.046 0.000 3.573 46 V HA 0.145 4.275 4.120 0.016 0.000 0.270 46 V C 1.613 177.669 176.094 -0.062 0.000 1.221 46 V CA 0.609 62.870 62.300 -0.065 0.000 1.163 46 V CB -1.251 30.538 31.823 -0.056 0.000 0.847 46 V HN 0.636 nan 8.190 nan 0.000 0.468 47 L N 1.220 122.427 121.223 -0.027 0.000 2.450 47 L HA -0.060 4.289 4.340 0.016 0.000 0.224 47 L C 2.669 179.523 176.870 -0.027 0.000 1.149 47 L CA 2.225 57.069 54.840 0.006 0.000 0.816 47 L CB -1.258 40.839 42.059 0.062 0.000 0.932 47 L HN 0.557 nan 8.230 nan 0.000 0.449 48 T N -1.522 112.908 114.554 -0.208 0.000 2.995 48 T HA -0.120 4.240 4.350 0.016 0.000 0.269 48 T C 1.605 176.137 174.700 -0.279 0.000 1.091 48 T CA 1.572 63.378 62.100 -0.490 0.000 1.128 48 T CB -0.279 68.146 68.868 -0.738 0.000 0.891 48 T HN 0.512 nan 8.240 nan 0.000 0.492 49 N N -0.111 118.481 118.700 -0.180 0.000 2.457 49 N HA 0.043 4.793 4.740 0.016 0.000 0.180 49 N C 0.355 175.789 175.510 -0.127 0.000 1.050 49 N CA 0.221 53.189 53.050 -0.138 0.000 0.906 49 N CB 0.140 38.571 38.487 -0.093 0.000 0.968 49 N HN 0.104 nan 8.380 nan 0.000 0.445 50 K N 0.918 121.243 120.400 -0.125 0.000 2.248 50 K HA 0.151 4.481 4.320 0.016 0.000 0.281 50 K C -1.377 175.094 176.600 -0.215 0.000 1.054 50 K CA -0.284 55.932 56.287 -0.119 0.000 0.903 50 K CB 0.118 32.583 32.500 -0.059 0.000 1.077 50 K HN 0.015 nan 8.250 nan 0.000 0.474 51 Y N 2.156 122.260 120.300 -0.326 0.000 2.359 51 Y HA 0.321 4.881 4.550 0.017 0.000 0.334 51 Y C 0.507 176.088 175.900 -0.531 0.000 1.058 51 Y CA 0.205 57.969 58.100 -0.561 0.000 1.244 51 Y CB 1.223 39.032 38.460 -1.086 0.000 1.187 51 Y HN 0.719 nan 8.280 nan 0.000 0.510 52 A N 4.286 127.048 122.820 -0.097 0.000 3.045 52 A HA 0.237 4.567 4.320 0.016 0.000 0.244 52 A C -0.384 177.209 177.584 0.014 0.000 0.917 52 A CA -0.576 51.473 52.037 0.020 0.000 1.075 52 A CB -0.244 18.733 19.000 -0.038 0.000 1.202 52 A HN 0.805 nan 8.150 nan 0.000 0.486 53 E N 0.318 120.613 120.200 0.159 0.000 2.452 53 E HA 0.378 4.737 4.350 0.016 0.000 0.261 53 E C 0.931 177.412 176.600 -0.198 0.000 0.987 53 E CA 1.393 57.580 56.400 -0.355 0.000 0.926 53 E CB 0.537 30.001 29.700 -0.392 0.000 0.934 53 E HN 1.080 nan 8.360 nan 0.000 0.452 54 G N 1.552 110.062 108.800 -0.483 0.000 2.447 54 G HA2 -0.185 3.785 3.960 0.016 0.000 0.220 54 G HA3 -0.185 3.785 3.960 0.016 0.000 0.220 54 G C -1.580 173.037 174.900 -0.471 0.000 1.261 54 G CA -0.898 44.142 45.100 -0.101 0.000 1.000 54 G HN 0.424 nan 8.290 nan 0.000 0.515 55 Y N 0.011 120.364 120.300 0.088 0.000 2.570 55 Y HA 0.592 5.149 4.550 0.013 0.000 0.345 55 Y C -1.944 173.980 175.900 0.039 0.000 1.014 55 Y CA -1.929 56.214 58.100 0.072 0.000 1.063 55 Y CB 2.325 40.850 38.460 0.108 0.000 1.272 55 Y HN 0.403 nan 8.280 nan 0.000 0.477 56 P HA 0.020 nan 4.420 nan 0.000 0.258 56 P C 0.609 177.960 177.300 0.085 0.000 1.172 56 P CA 1.911 65.074 63.100 0.105 0.000 0.762 56 P CB 0.138 31.900 31.700 0.103 0.000 0.764 57 G N 3.041 111.865 108.800 0.039 0.000 2.179 57 G HA2 -0.273 3.697 3.960 0.016 0.000 0.260 57 G HA3 -0.273 3.697 3.960 0.016 0.000 0.260 57 G C 0.589 175.491 174.900 0.004 0.000 0.977 57 G CA 0.084 45.194 45.100 0.016 0.000 0.641 57 G HN 0.703 nan 8.290 nan 0.000 0.533 58 R N -0.004 120.503 120.500 0.012 0.000 2.648 58 R HA 0.243 4.593 4.340 0.016 0.000 0.341 58 R C 0.031 176.257 176.300 -0.123 0.000 1.154 58 R CA -0.542 55.535 56.100 -0.039 0.000 1.228 58 R CB 0.007 30.331 30.300 0.039 0.000 1.311 58 R HN 0.207 nan 8.270 nan 0.000 0.659 59 R N 0.432 120.857 120.500 -0.126 0.000 2.543 59 R HA 0.168 4.518 4.340 0.016 0.000 0.268 59 R C 0.095 176.221 176.300 -0.290 0.000 1.067 59 R CA -0.300 55.736 56.100 -0.107 0.000 1.142 59 R CB 0.234 30.547 30.300 0.023 0.000 1.110 59 R HN 0.239 nan 8.270 nan 0.000 0.549 60 Y N -0.192 120.095 120.300 -0.021 0.000 2.571 60 Y HA 0.236 4.796 4.550 0.017 0.000 0.275 60 Y C -0.431 175.195 175.900 -0.456 0.000 1.179 60 Y CA -0.027 57.950 58.100 -0.205 0.000 1.242 60 Y CB 0.195 38.509 38.460 -0.244 0.000 1.126 60 Y HN 0.393 nan 8.280 nan 0.000 0.524 61 Y N -1.378 118.958 120.300 0.061 0.000 2.571 61 Y HA 0.612 5.171 4.550 0.016 0.000 0.341 61 Y C 0.626 176.529 175.900 0.006 0.000 1.076 61 Y CA -1.890 56.233 58.100 0.038 0.000 1.029 61 Y CB 1.081 39.572 38.460 0.053 0.000 1.308 61 Y HN -0.086 nan 8.280 nan 0.000 0.461 62 G N -0.390 108.514 108.800 0.172 0.000 2.547 62 G HA2 0.432 4.402 3.960 0.016 0.000 0.291 62 G HA3 0.432 4.402 3.960 0.016 0.000 0.291 62 G C 0.720 175.665 174.900 0.075 0.000 1.211 62 G CA -0.312 44.838 45.100 0.082 0.000 0.950 62 G HN 1.505 nan 8.290 nan 0.000 0.504 63 G N -2.287 106.526 108.800 0.022 0.000 2.160 63 G HA2 -0.283 3.687 3.960 0.016 0.000 0.251 63 G HA3 -0.283 3.687 3.960 0.016 0.000 0.251 63 G C 0.820 175.712 174.900 -0.012 0.000 1.008 63 G CA 0.534 45.637 45.100 0.004 0.000 0.724 63 G HN 0.917 nan 8.290 nan 0.000 0.514 64 C N 0.276 119.563 119.300 -0.023 0.000 2.625 64 C HA 0.337 4.807 4.460 0.016 0.000 0.285 64 C C 2.244 177.181 174.990 -0.089 0.000 1.279 64 C CA 0.362 59.366 59.018 -0.023 0.000 1.698 64 C CB -0.744 27.003 27.740 0.011 0.000 1.821 64 C HN 0.688 nan 8.230 nan 0.000 0.600 65 E N 0.783 120.851 120.200 -0.221 0.000 2.086 65 E HA -0.239 4.120 4.350 0.016 0.000 0.200 65 E C 1.191 177.562 176.600 -0.383 0.000 1.012 65 E CA 1.978 58.137 56.400 -0.401 0.000 0.812 65 E CB -0.229 28.989 29.700 -0.804 0.000 0.743 65 E HN 0.791 nan 8.360 nan 0.000 0.453 66 Y N -0.458 119.847 120.300 0.008 0.000 2.301 66 Y HA -0.076 4.475 4.550 0.002 0.000 0.295 66 Y C 2.421 178.323 175.900 0.003 0.000 1.119 66 Y CA 0.464 58.566 58.100 0.004 0.000 1.162 66 Y CB -0.221 38.239 38.460 -0.000 0.000 1.046 66 Y HN 0.018 nan 8.280 nan 0.000 0.538 67 V N -1.696 118.292 119.914 0.124 0.000 2.594 67 V HA -0.224 3.906 4.120 0.016 0.000 0.253 67 V C 1.348 177.468 176.094 0.043 0.000 1.069 67 V CA 2.133 64.473 62.300 0.067 0.000 1.082 67 V CB -0.490 31.355 31.823 0.037 0.000 0.680 67 V HN 0.217 nan 8.190 nan 0.000 0.469 68 D N 0.865 121.282 120.400 0.028 0.000 2.144 68 D HA -0.046 4.604 4.640 0.016 0.000 0.199 68 D C 2.064 178.390 176.300 0.044 0.000 0.984 68 D CA 1.870 55.888 54.000 0.029 0.000 0.834 68 D CB -0.250 40.555 40.800 0.008 0.000 0.955 68 D HN 0.545 nan 8.370 nan 0.000 0.465 69 I N 0.093 120.695 120.570 0.054 0.000 2.252 69 I HA -0.205 3.975 4.170 0.016 0.000 0.245 69 I C 2.399 178.550 176.117 0.056 0.000 1.102 69 I CA 0.421 61.758 61.300 0.062 0.000 1.385 69 I CB -0.122 37.931 38.000 0.089 0.000 1.064 69 I HN -0.114 nan 8.210 nan 0.000 0.414 70 V N 0.876 120.823 119.914 0.056 0.000 2.255 70 V HA -0.348 3.782 4.120 0.016 0.000 0.247 70 V C 2.533 178.644 176.094 0.028 0.000 1.051 70 V CA 2.388 64.708 62.300 0.033 0.000 1.018 70 V CB -0.525 31.313 31.823 0.025 0.000 0.641 70 V HN 0.494 nan 8.190 nan 0.000 0.445 71 E N -0.687 119.536 120.200 0.038 0.000 2.110 71 E HA -0.221 4.139 4.350 0.016 0.000 0.193 71 E C 2.215 178.858 176.600 0.070 0.000 0.988 71 E CA 1.078 57.510 56.400 0.053 0.000 0.804 71 E CB 0.024 29.763 29.700 0.064 0.000 0.745 71 E HN 0.549 nan 8.360 nan 0.000 0.458 72 E N 0.447 120.686 120.200 0.065 0.000 2.107 72 E HA -0.144 4.216 4.350 0.016 0.000 0.191 72 E C 2.297 178.936 176.600 0.065 0.000 0.982 72 E CA 0.559 56.998 56.400 0.064 0.000 0.809 72 E CB -0.146 29.587 29.700 0.056 0.000 0.756 72 E HN 0.383 nan 8.360 nan 0.000 0.459 73 L N 0.589 121.847 121.223 0.058 0.000 2.042 73 L HA -0.221 4.129 4.340 0.016 0.000 0.210 73 L C 2.571 179.503 176.870 0.104 0.000 1.076 73 L CA 1.399 56.276 54.840 0.061 0.000 0.749 73 L CB -0.584 41.499 42.059 0.039 0.000 0.893 73 L HN 0.069 nan 8.230 nan 0.000 0.432 74 A N 0.067 122.952 122.820 0.108 0.000 1.877 74 A HA -0.185 4.144 4.320 0.016 0.000 0.216 74 A C 2.401 180.176 177.584 0.319 0.000 1.186 74 A CA 1.453 53.623 52.037 0.221 0.000 0.620 74 A CB -0.451 18.601 19.000 0.087 0.000 0.822 74 A HN 0.316 nan 8.150 nan 0.000 0.443 75 R N -0.487 120.112 120.500 0.164 0.000 2.070 75 R HA -0.104 4.246 4.340 0.016 0.000 0.233 75 R C 2.076 178.405 176.300 0.048 0.000 1.137 75 R CA 1.383 57.532 56.100 0.082 0.000 0.945 75 R CB -0.407 29.908 30.300 0.025 0.000 0.845 75 R HN 0.488 nan 8.270 nan 0.000 0.430 76 E N 0.810 121.043 120.200 0.056 0.000 2.077 76 E HA -0.158 4.201 4.350 0.016 0.000 0.193 76 E C 2.051 178.669 176.600 0.030 0.000 0.989 76 E CA 1.167 57.588 56.400 0.034 0.000 0.800 76 E CB -0.157 29.564 29.700 0.036 0.000 0.746 76 E HN 0.340 nan 8.360 nan 0.000 0.452 77 R N 0.582 121.128 120.500 0.077 0.000 2.115 77 R HA 0.000 4.350 4.340 0.016 0.000 0.230 77 R C 2.348 178.619 176.300 -0.048 0.000 1.111 77 R CA 1.055 57.194 56.100 0.066 0.000 0.976 77 R CB -0.295 30.105 30.300 0.168 0.000 0.870 77 R HN 0.104 nan 8.270 nan 0.000 0.445 78 A N 1.742 124.502 122.820 -0.100 0.000 1.877 78 A HA -0.195 4.134 4.320 0.016 0.000 0.216 78 A C 1.892 179.400 177.584 -0.126 0.000 1.186 78 A CA 1.418 53.233 52.037 -0.370 0.000 0.620 78 A CB -0.242 18.518 19.000 -0.400 0.000 0.822 78 A HN 0.179 nan 8.150 nan 0.000 0.443 79 K N -0.620 119.742 120.400 -0.063 0.000 2.103 79 K HA -0.197 4.132 4.320 0.016 0.000 0.207 79 K C 2.333 178.907 176.600 -0.043 0.000 1.048 79 K CA 1.607 57.879 56.287 -0.025 0.000 0.930 79 K CB -0.158 32.332 32.500 -0.016 0.000 0.716 79 K HN 0.658 nan 8.250 nan 0.000 0.444 80 Q N 0.543 120.302 119.800 -0.069 0.000 2.084 80 Q HA -0.164 4.186 4.340 0.016 0.000 0.202 80 Q C 2.050 177.958 176.000 -0.154 0.000 0.978 80 Q CA 1.095 56.849 55.803 -0.083 0.000 0.844 80 Q CB 0.011 28.708 28.738 -0.069 0.000 0.898 80 Q HN 0.164 nan 8.270 nan 0.000 0.426 81 L N -0.714 120.346 121.223 -0.272 0.000 1.994 81 L HA -0.134 4.215 4.340 0.016 0.000 0.208 81 L C 1.343 177.836 176.870 -0.628 0.000 1.071 81 L CA 1.869 56.376 54.840 -0.556 0.000 0.745 81 L CB -0.222 41.328 42.059 -0.848 0.000 0.892 81 L HN 0.256 nan 8.230 nan 0.000 0.431 82 F N -1.161 118.714 119.950 -0.125 0.000 2.682 82 F HA 0.408 4.945 4.527 0.015 0.000 0.308 82 F C 1.627 177.390 175.800 -0.062 0.000 1.093 82 F CA 0.269 58.218 58.000 -0.085 0.000 1.244 82 F CB -0.248 38.684 39.000 -0.114 0.000 1.052 82 F HN 0.092 nan 8.300 nan 0.000 0.573 83 G N 1.320 110.156 108.800 0.060 0.000 2.221 83 G HA2 -0.112 3.858 3.960 0.016 0.000 0.265 83 G HA3 -0.112 3.858 3.960 0.016 0.000 0.265 83 G C 0.331 175.251 174.900 0.034 0.000 1.041 83 G CA 0.007 45.124 45.100 0.029 0.000 0.807 83 G HN 0.652 nan 8.290 nan 0.000 0.502 84 A N -0.912 121.936 122.820 0.046 0.000 2.313 84 A HA 0.748 5.077 4.320 0.016 0.000 0.261 84 A C 1.125 178.725 177.584 0.027 0.000 1.090 84 A CA 0.688 52.742 52.037 0.028 0.000 0.807 84 A CB 0.521 19.532 19.000 0.017 0.000 1.055 84 A HN 0.421 nan 8.150 nan 0.000 0.492 85 E N -0.786 119.439 120.200 0.042 0.000 2.086 85 E HA -0.021 4.339 4.350 0.016 0.000 0.190 85 E C 0.297 176.965 176.600 0.114 0.000 0.975 85 E CA 0.643 57.077 56.400 0.057 0.000 0.813 85 E CB 0.081 29.809 29.700 0.047 0.000 0.768 85 E HN 0.702 nan 8.360 nan 0.000 0.457 86 H N -1.102 117.975 119.070 0.012 0.000 2.821 86 H HA 0.641 5.208 4.556 0.018 0.000 0.373 86 H C -1.774 173.568 175.328 0.022 0.000 1.165 86 H CA -0.655 55.402 56.048 0.016 0.000 1.154 86 H CB 2.101 31.876 29.762 0.022 0.000 1.765 86 H HN 0.043 nan 8.280 nan 0.000 0.549 87 A N 3.440 125.805 122.820 -0.758 0.000 2.455 87 A HA 0.291 4.621 4.320 0.016 0.000 0.300 87 A C -1.287 175.990 177.584 -0.511 0.000 1.040 87 A CA -0.815 50.963 52.037 -0.433 0.000 0.697 87 A CB 1.330 20.210 19.000 -0.200 0.000 1.265 87 A HN 0.806 nan 8.150 nan 0.000 0.407 88 N N 1.246 119.839 118.700 -0.179 0.000 2.446 88 N HA 0.439 5.188 4.740 0.016 0.000 0.265 88 N C 0.147 175.692 175.510 0.058 0.000 0.975 88 N CA -0.468 52.585 53.050 0.004 0.000 0.928 88 N CB 1.537 40.098 38.487 0.123 0.000 1.160 88 N HN 0.670 nan 8.380 nan 0.000 0.495 89 V N 0.999 120.973 119.914 0.099 0.000 3.177 89 V HA 0.223 4.353 4.120 0.016 0.000 0.342 89 V C 0.932 177.064 176.094 0.063 0.000 1.379 89 V CA 0.214 62.579 62.300 0.109 0.000 1.191 89 V CB 0.040 31.953 31.823 0.150 0.000 1.167 89 V HN 0.712 nan 8.190 nan 0.000 0.471 90 Q N 0.445 120.282 119.800 0.061 0.000 2.376 90 Q HA 0.219 4.569 4.340 0.016 0.000 0.206 90 Q C -1.668 174.262 176.000 -0.116 0.000 0.921 90 Q CA -0.620 55.170 55.803 -0.022 0.000 0.911 90 Q CB -0.373 28.360 28.738 -0.008 0.000 1.032 90 Q HN 0.556 nan 8.270 nan 0.000 0.510 91 P HA -0.119 nan 4.420 nan 0.000 0.262 91 P C -0.101 177.151 177.300 -0.080 0.000 1.182 91 P CA 0.681 63.721 63.100 -0.100 0.000 0.761 91 P CB 0.421 32.106 31.700 -0.026 0.000 0.795 92 H N -0.048 119.021 119.070 -0.002 0.000 2.462 92 H HA 0.079 4.644 4.556 0.015 0.000 0.292 92 H C 0.907 176.234 175.328 -0.000 0.000 1.049 92 H CA 1.088 57.126 56.048 -0.017 0.000 1.334 92 H CB 0.366 30.116 29.762 -0.021 0.000 1.404 92 H HN 0.317 nan 8.280 nan 0.000 0.544 93 S N -2.105 113.673 115.700 0.130 0.000 2.794 93 S HA 0.495 4.974 4.470 0.016 0.000 0.299 93 S C 1.316 175.961 174.600 0.075 0.000 1.179 93 S CA -0.127 58.140 58.200 0.110 0.000 0.838 93 S CB 1.714 64.978 63.200 0.108 0.000 1.206 93 S HN 0.283 nan 8.310 nan 0.000 0.523 94 G N 0.490 109.333 108.800 0.070 0.000 2.494 94 G HA2 0.215 4.184 3.960 0.016 0.000 0.216 94 G HA3 0.215 4.184 3.960 0.016 0.000 0.216 94 G C 1.343 176.255 174.900 0.020 0.000 1.140 94 G CA 0.853 45.952 45.100 -0.002 0.000 0.801 94 G HN 0.766 nan 8.290 nan 0.000 0.536 95 A N 0.637 123.507 122.820 0.084 0.000 1.877 95 A HA -0.054 4.276 4.320 0.016 0.000 0.216 95 A C 2.345 180.002 177.584 0.123 0.000 1.186 95 A CA 1.966 54.105 52.037 0.171 0.000 0.620 95 A CB -0.355 18.769 19.000 0.207 0.000 0.822 95 A HN 0.292 nan 8.150 nan 0.000 0.443 96 Q N -0.291 119.543 119.800 0.057 0.000 2.167 96 Q HA 0.090 4.439 4.340 0.016 0.000 0.202 96 Q C 2.242 178.226 176.000 -0.027 0.000 0.970 96 Q CA 1.483 57.283 55.803 -0.005 0.000 0.855 96 Q CB -0.757 27.986 28.738 0.009 0.000 0.911 96 Q HN 0.646 nan 8.270 nan 0.000 0.438 97 A N 0.957 123.766 122.820 -0.017 0.000 1.858 97 A HA -0.243 4.087 4.320 0.016 0.000 0.216 97 A C 1.851 179.380 177.584 -0.092 0.000 1.190 97 A CA 1.785 53.797 52.037 -0.042 0.000 0.617 97 A CB -0.694 18.283 19.000 -0.039 0.000 0.827 97 A HN 0.350 nan 8.150 nan 0.000 0.443 98 N N -0.509 118.131 118.700 -0.100 0.000 2.069 98 N HA -0.194 4.555 4.740 0.016 0.000 0.191 98 N C 1.746 177.037 175.510 -0.365 0.000 1.031 98 N CA 1.814 54.697 53.050 -0.278 0.000 0.852 98 N CB -0.554 37.846 38.487 -0.144 0.000 1.018 98 N HN 0.647 nan 8.380 nan 0.000 0.423 99 M N 0.548 120.138 119.600 -0.016 0.000 2.082 99 M HA -0.179 4.311 4.480 0.016 0.000 0.258 99 M C 1.846 178.172 176.300 0.044 0.000 1.069 99 M CA 1.896 57.233 55.300 0.062 0.000 1.102 99 M CB -0.063 32.399 32.600 -0.231 0.000 1.336 99 M HN 0.192 nan 8.290 nan 0.000 0.404 100 A N -0.506 122.297 122.820 -0.028 0.000 1.933 100 A HA -0.096 4.234 4.320 0.016 0.000 0.218 100 A C 2.024 179.602 177.584 -0.009 0.000 1.175 100 A CA 1.751 53.804 52.037 0.026 0.000 0.628 100 A CB -1.052 17.954 19.000 0.010 0.000 0.814 100 A HN 0.445 nan 8.150 nan 0.000 0.444 101 V N -0.976 118.839 119.914 -0.166 0.000 2.295 101 V HA -0.285 3.845 4.120 0.016 0.000 0.246 101 V C 2.438 178.401 176.094 -0.219 0.000 1.049 101 V CA 1.994 64.086 62.300 -0.346 0.000 1.024 101 V CB -1.157 30.390 31.823 -0.461 0.000 0.648 101 V HN 0.637 nan 8.190 nan 0.000 0.447 102 Y N -0.873 119.376 120.300 -0.085 0.000 2.181 102 Y HA -0.197 4.364 4.550 0.018 0.000 0.288 102 Y C 2.286 178.193 175.900 0.011 0.000 1.146 102 Y CA 0.903 58.936 58.100 -0.112 0.000 1.164 102 Y CB -1.271 37.201 38.460 0.021 0.000 0.982 102 Y HN 0.272 nan 8.280 nan 0.000 0.515 103 F N 0.659 120.705 119.950 0.160 0.000 2.250 103 F HA -0.206 4.330 4.527 0.016 0.000 0.301 103 F C 2.101 177.909 175.800 0.014 0.000 1.077 103 F CA 1.859 59.928 58.000 0.115 0.000 1.348 103 F CB -0.396 38.645 39.000 0.069 0.000 1.040 103 F HN -0.041 nan 8.300 nan 0.000 0.509 104 T N -1.035 113.483 114.554 -0.061 0.000 2.894 104 T HA -0.060 4.300 4.350 0.016 0.000 0.258 104 T C 2.038 176.587 174.700 -0.252 0.000 1.043 104 T CA 1.539 63.536 62.100 -0.172 0.000 1.141 104 T CB -0.305 68.452 68.868 -0.185 0.000 0.873 104 T HN 0.253 nan 8.240 nan 0.000 0.449 105 V N -0.933 118.783 119.914 -0.331 0.000 3.523 105 V HA 0.470 4.599 4.120 0.016 0.000 0.255 105 V C 0.292 176.253 176.094 -0.221 0.000 1.226 105 V CA 0.017 62.096 62.300 -0.369 0.000 1.092 105 V CB -0.358 31.056 31.823 -0.681 0.000 0.817 105 V HN 0.250 nan 8.190 nan 0.000 0.458 106 L N 1.264 122.373 121.223 -0.191 0.000 2.331 106 L HA 0.719 5.069 4.340 0.016 0.000 0.275 106 L C -0.569 176.313 176.870 0.020 0.000 1.022 106 L CA -0.623 54.135 54.840 -0.136 0.000 0.812 106 L CB 1.627 43.449 42.059 -0.394 0.000 1.257 106 L HN 0.093 nan 8.230 nan 0.000 0.435 107 E N -0.456 119.784 120.200 0.067 0.000 2.179 107 E HA 0.258 4.617 4.350 0.016 0.000 0.275 107 E C -0.813 175.911 176.600 0.207 0.000 0.945 107 E CA -0.860 55.607 56.400 0.112 0.000 0.792 107 E CB 1.093 30.820 29.700 0.045 0.000 1.125 107 E HN 0.393 nan 8.360 nan 0.000 0.397 108 H N 1.829 120.969 119.070 0.118 0.000 3.219 108 H HA -0.044 4.521 4.556 0.016 0.000 0.283 108 H C 1.334 176.690 175.328 0.045 0.000 0.894 108 H CA 2.083 58.153 56.048 0.036 0.000 1.406 108 H CB -0.026 29.730 29.762 -0.011 0.000 1.349 108 H HN 0.721 nan 8.280 nan 0.000 0.550 109 G N 3.569 112.025 108.800 -0.573 0.000 2.225 109 G HA2 -0.296 3.674 3.960 0.016 0.000 0.254 109 G HA3 -0.296 3.674 3.960 0.016 0.000 0.254 109 G C 0.185 175.013 174.900 -0.120 0.000 0.988 109 G CA 0.129 44.995 45.100 -0.390 0.000 0.625 109 G HN 0.762 nan 8.290 nan 0.000 0.527 110 D N 1.256 121.649 120.400 -0.011 0.000 2.443 110 D HA 0.389 5.039 4.640 0.016 0.000 0.234 110 D C 0.762 176.986 176.300 -0.126 0.000 1.172 110 D CA 0.971 54.944 54.000 -0.045 0.000 0.878 110 D CB 0.535 41.304 40.800 -0.051 0.000 1.204 110 D HN 0.138 nan 8.370 nan 0.000 0.453 111 T N 1.094 115.561 114.554 -0.145 0.000 2.771 111 T HA 0.449 4.808 4.350 0.016 0.000 0.291 111 T C -0.098 174.421 174.700 -0.301 0.000 0.954 111 T CA -0.584 61.395 62.100 -0.201 0.000 1.045 111 T CB 0.851 69.657 68.868 -0.102 0.000 0.917 111 T HN -0.008 nan 8.240 nan 0.000 0.484 112 V N 4.216 123.816 119.914 -0.524 0.000 2.656 112 V HA 0.481 4.611 4.120 0.016 0.000 0.307 112 V C -0.624 175.235 176.094 -0.393 0.000 1.051 112 V CA -1.042 60.882 62.300 -0.628 0.000 0.893 112 V CB 2.046 33.102 31.823 -1.280 0.000 0.999 112 V HN 0.660 nan 8.190 nan 0.000 0.426 113 L N 4.065 125.229 121.223 -0.099 0.000 2.257 113 L HA 0.887 5.237 4.340 0.016 0.000 0.290 113 L C 0.357 177.365 176.870 0.230 0.000 1.044 113 L CA 0.643 55.551 54.840 0.113 0.000 0.810 113 L CB 0.625 42.809 42.059 0.208 0.000 1.193 113 L HN 0.824 nan 8.230 nan 0.000 0.425 114 G N 4.254 113.156 108.800 0.169 0.000 2.680 114 G HA2 0.434 4.404 3.960 0.016 0.000 0.290 114 G HA3 0.434 4.404 3.960 0.016 0.000 0.290 114 G C -1.250 173.285 174.900 -0.608 0.000 1.355 114 G CA -0.862 44.248 45.100 0.016 0.000 0.903 114 G HN 0.573 nan 8.290 nan 0.000 0.474 115 M N 1.360 120.537 119.600 -0.705 0.000 2.233 115 M HA 0.184 4.673 4.480 0.016 0.000 0.350 115 M C 0.378 176.407 176.300 -0.451 0.000 1.176 115 M CA -0.684 54.076 55.300 -0.899 0.000 1.150 115 M CB 0.579 32.939 32.600 -0.400 0.000 1.530 115 M HN 0.551 nan 8.290 nan 0.000 0.459 116 N N 2.974 121.400 118.700 -0.457 0.000 2.454 116 N HA -0.043 4.707 4.740 0.016 0.000 0.254 116 N C 0.637 176.001 175.510 -0.243 0.000 1.228 116 N CA -0.012 52.812 53.050 -0.378 0.000 0.900 116 N CB 0.816 38.933 38.487 -0.617 0.000 1.089 116 N HN 0.755 nan 8.380 nan 0.000 0.449 117 L N 3.045 124.146 121.223 -0.203 0.000 2.141 117 L HA -0.129 4.221 4.340 0.016 0.000 0.209 117 L C 1.964 178.783 176.870 -0.085 0.000 1.094 117 L CA 1.921 56.675 54.840 -0.144 0.000 0.763 117 L CB -1.049 40.913 42.059 -0.161 0.000 0.908 117 L HN 0.688 nan 8.230 nan 0.000 0.437 118 S N -2.637 113.019 115.700 -0.073 0.000 2.501 118 S HA -0.075 4.405 4.470 0.016 0.000 0.220 118 S C 1.536 176.203 174.600 0.112 0.000 0.997 118 S CA 0.015 58.221 58.200 0.010 0.000 0.919 118 S CB -0.618 62.592 63.200 0.016 0.000 0.778 118 S HN 0.646 nan 8.310 nan 0.000 0.523 119 H N 0.248 119.238 119.070 -0.134 0.000 2.539 119 H HA 0.357 4.923 4.556 0.016 0.000 0.269 119 H C 1.613 176.931 175.328 -0.018 0.000 0.980 119 H CA 0.069 56.064 56.048 -0.087 0.000 1.152 119 H CB 0.431 30.129 29.762 -0.105 0.000 1.407 119 H HN 0.640 nan 8.280 nan 0.000 0.564 120 G N 0.350 109.199 108.800 0.083 0.000 2.901 120 G HA2 -0.201 3.769 3.960 0.016 0.000 0.194 120 G HA3 -0.201 3.769 3.960 0.016 0.000 0.194 120 G C 0.827 175.757 174.900 0.049 0.000 1.020 120 G CA -0.378 44.767 45.100 0.075 0.000 0.787 120 G HN 0.557 nan 8.290 nan 0.000 0.477 121 G N 0.165 108.974 108.800 0.013 0.000 2.690 121 G HA2 0.390 4.359 3.960 0.016 0.000 0.239 121 G HA3 0.390 4.359 3.960 0.016 0.000 0.239 121 G C -0.052 174.857 174.900 0.015 0.000 1.233 121 G CA 0.518 45.655 45.100 0.062 0.000 0.847 121 G HN 0.587 nan 8.290 nan 0.000 0.588 122 H N 0.697 119.659 119.070 -0.181 0.000 2.488 122 H HA 0.200 4.766 4.556 0.017 0.000 0.347 122 H C 1.468 176.576 175.328 -0.366 0.000 1.174 122 H CA -0.865 54.958 56.048 -0.375 0.000 1.307 122 H CB 1.212 30.578 29.762 -0.660 0.000 1.517 122 H HN 0.321 nan 8.280 nan 0.000 0.554 123 L N 1.661 122.167 121.223 -1.195 0.000 2.034 123 L HA -0.247 4.103 4.340 0.016 0.000 0.217 123 L C 2.274 178.798 176.870 -0.577 0.000 1.077 123 L CA 2.340 56.703 54.840 -0.796 0.000 0.769 123 L CB -0.507 41.093 42.059 -0.766 0.000 0.890 123 L HN 0.755 nan 8.230 nan 0.000 0.435 124 T N -4.947 109.329 114.554 -0.463 0.000 3.252 124 T HA -0.050 4.310 4.350 0.016 0.000 0.250 124 T C 0.850 175.522 174.700 -0.047 0.000 1.123 124 T CA 0.125 62.122 62.100 -0.171 0.000 1.006 124 T CB -0.402 68.571 68.868 0.175 0.000 0.992 124 T HN 0.279 nan 8.240 nan 0.000 0.547 125 H N 0.460 119.373 119.070 -0.263 0.000 2.469 125 H HA 0.517 5.082 4.556 0.016 0.000 0.286 125 H C 1.597 176.379 175.328 -0.909 0.000 1.106 125 H CA -0.739 55.106 56.048 -0.338 0.000 1.055 125 H CB 0.188 29.888 29.762 -0.104 0.000 1.618 125 H HN 0.563 nan 8.280 nan 0.000 0.559 126 G N -0.024 108.030 108.800 -1.244 0.000 2.198 126 G HA2 -0.242 3.728 3.960 0.016 0.000 0.156 126 G HA3 -0.242 3.728 3.960 0.016 0.000 0.156 126 G C 0.429 174.987 174.900 -0.571 0.000 1.012 126 G CA 0.092 44.392 45.100 -1.333 0.000 0.692 126 G HN 0.458 nan 8.290 nan 0.000 0.492 127 S N 1.401 116.836 115.700 -0.441 0.000 2.560 127 S HA 0.462 4.941 4.470 0.016 0.000 0.284 127 S C -0.434 174.036 174.600 -0.217 0.000 1.327 127 S CA -0.010 58.022 58.200 -0.281 0.000 1.055 127 S CB 1.280 64.327 63.200 -0.255 0.000 0.868 127 S HN 0.152 nan 8.310 nan 0.000 0.506 128 P HA 0.092 nan 4.420 nan 0.000 0.253 128 P C 0.637 177.894 177.300 -0.071 0.000 1.260 128 P CA 0.257 63.303 63.100 -0.090 0.000 0.800 128 P CB -0.293 31.367 31.700 -0.066 0.000 1.162 129 V N -4.188 115.675 119.914 -0.084 0.000 3.176 129 V HA 0.390 4.520 4.120 0.016 0.000 0.332 129 V C 0.241 176.304 176.094 -0.052 0.000 1.414 129 V CA -0.518 61.749 62.300 -0.055 0.000 1.133 129 V CB -0.549 31.243 31.823 -0.052 0.000 1.088 129 V HN 0.004 nan 8.190 nan 0.000 0.473 130 N N 0.440 119.087 118.700 -0.089 0.000 2.265 130 N HA 0.300 5.050 4.740 0.016 0.000 0.300 130 N C 0.787 176.240 175.510 -0.096 0.000 1.148 130 N CA -0.154 52.835 53.050 -0.101 0.000 0.772 130 N CB 2.380 40.722 38.487 -0.242 0.000 1.434 130 N HN 0.159 nan 8.380 nan 0.000 0.481 131 F N 2.201 122.173 119.950 0.037 0.000 2.161 131 F HA -0.153 4.384 4.527 0.016 0.000 0.300 131 F C 2.354 178.220 175.800 0.109 0.000 1.089 131 F CA 1.473 59.510 58.000 0.063 0.000 1.282 131 F CB -1.003 38.054 39.000 0.094 0.000 1.010 131 F HN 0.470 nan 8.300 nan 0.000 0.485 132 S N 0.823 115.879 115.700 -1.074 0.000 2.369 132 S HA -0.180 4.300 4.470 0.016 0.000 0.225 132 S C 2.324 176.929 174.600 0.008 0.000 1.043 132 S CA 1.382 59.306 58.200 -0.461 0.000 1.074 132 S CB -1.831 60.967 63.200 -0.670 0.000 0.962 132 S HN 0.583 nan 8.310 nan 0.000 0.433 133 G N 0.271 108.971 108.800 -0.166 0.000 2.484 133 G HA2 0.058 4.028 3.960 0.016 0.000 0.218 133 G HA3 0.058 4.028 3.960 0.016 0.000 0.218 133 G C 1.349 176.257 174.900 0.013 0.000 1.130 133 G CA 0.737 45.825 45.100 -0.019 0.000 0.784 133 G HN 0.505 nan 8.290 nan 0.000 0.543 134 V N -0.155 119.752 119.914 -0.012 0.000 2.649 134 V HA -0.029 4.100 4.120 0.016 0.000 0.248 134 V C 2.631 178.713 176.094 -0.019 0.000 1.054 134 V CA 1.178 63.481 62.300 0.006 0.000 1.073 134 V CB 0.183 32.026 31.823 0.035 0.000 0.699 134 V HN 0.247 nan 8.190 nan 0.000 0.463 135 Q N -1.319 118.418 119.800 -0.105 0.000 2.376 135 Q HA 0.145 4.494 4.340 0.016 0.000 0.206 135 Q C -0.315 175.232 176.000 -0.755 0.000 0.921 135 Q CA 0.640 56.221 55.803 -0.371 0.000 0.911 135 Q CB 0.579 29.000 28.738 -0.528 0.000 1.032 135 Q HN 0.633 nan 8.270 nan 0.000 0.510 136 Y N -0.947 119.345 120.300 -0.013 0.000 2.634 136 Y HA 0.318 4.878 4.550 0.016 0.000 0.340 136 Y C -0.012 175.808 175.900 -0.135 0.000 1.058 136 Y CA -1.857 56.153 58.100 -0.151 0.000 1.081 136 Y CB 0.661 38.969 38.460 -0.254 0.000 1.295 136 Y HN -0.209 nan 8.280 nan 0.000 0.487 137 N N 1.120 119.781 118.700 -0.064 0.000 2.602 137 N HA 0.241 4.991 4.740 0.016 0.000 0.238 137 N C -1.855 173.538 175.510 -0.195 0.000 1.084 137 N CA -0.082 52.909 53.050 -0.098 0.000 0.952 137 N CB -0.340 38.081 38.487 -0.110 0.000 1.244 137 N HN 0.431 nan 8.380 nan 0.000 0.512 138 F N 2.760 122.649 119.950 -0.103 0.000 2.411 138 F HA 0.244 4.781 4.527 0.016 0.000 0.355 138 F C 0.417 176.119 175.800 -0.162 0.000 1.117 138 F CA -0.654 57.267 58.000 -0.131 0.000 1.139 138 F CB 0.882 39.803 39.000 -0.131 0.000 1.120 138 F HN 0.108 nan 8.300 nan 0.000 0.493 139 V N 1.735 121.618 119.914 -0.051 0.000 2.483 139 V HA 0.887 5.017 4.120 0.016 0.000 0.295 139 V C -0.105 175.967 176.094 -0.036 0.000 1.035 139 V CA -1.078 61.144 62.300 -0.130 0.000 0.896 139 V CB 1.026 32.636 31.823 -0.354 0.000 0.986 139 V HN 0.808 nan 8.190 nan 0.000 0.447 140 A N 4.284 127.058 122.820 -0.077 0.000 2.312 140 A HA 0.863 5.192 4.320 0.016 0.000 0.326 140 A C -0.651 176.876 177.584 -0.095 0.000 1.172 140 A CA -0.628 51.316 52.037 -0.155 0.000 0.821 140 A CB 0.767 19.633 19.000 -0.223 0.000 1.166 140 A HN 1.318 nan 8.150 nan 0.000 0.493 141 Y N 0.163 120.444 120.300 -0.032 0.000 2.457 141 Y HA 0.823 5.382 4.550 0.016 0.000 0.333 141 Y C 0.458 176.303 175.900 -0.092 0.000 1.119 141 Y CA -0.884 57.195 58.100 -0.034 0.000 1.143 141 Y CB 0.885 39.344 38.460 -0.001 0.000 1.230 141 Y HN 0.779 nan 8.280 nan 0.000 0.469 142 G N 0.473 109.378 108.800 0.176 0.000 3.211 142 G HA2 0.617 4.587 3.960 0.016 0.000 0.262 142 G HA3 0.617 4.587 3.960 0.016 0.000 0.262 142 G C -1.228 173.889 174.900 0.363 0.000 1.352 142 G CA -0.640 44.583 45.100 0.205 0.000 1.004 142 G HN 1.104 nan 8.290 nan 0.000 0.559 143 V N -1.864 118.376 119.914 0.543 0.000 2.732 143 V HA 0.524 4.654 4.120 0.016 0.000 0.310 143 V C 0.037 176.295 176.094 0.273 0.000 1.053 143 V CA -1.159 61.313 62.300 0.288 0.000 0.957 143 V CB 1.738 33.722 31.823 0.269 0.000 1.018 143 V HN 0.698 nan 8.190 nan 0.000 0.452 144 D N 4.374 124.895 120.400 0.202 0.000 2.506 144 D HA 0.052 4.702 4.640 0.016 0.000 0.234 144 D C -1.528 174.862 176.300 0.149 0.000 1.143 144 D CA -0.706 53.380 54.000 0.143 0.000 0.871 144 D CB 1.935 42.776 40.800 0.068 0.000 1.190 144 D HN 0.536 nan 8.370 nan 0.000 0.459 145 P HA -0.023 nan 4.420 nan 0.000 0.233 145 P C 0.605 177.803 177.300 -0.170 0.000 1.167 145 P CA 0.778 63.831 63.100 -0.080 0.000 0.770 145 P CB 0.636 32.111 31.700 -0.374 0.000 0.837 146 E N -0.137 119.937 120.200 -0.209 0.000 2.192 146 E HA -0.032 4.327 4.350 0.016 0.000 0.196 146 E C 1.925 178.248 176.600 -0.462 0.000 0.922 146 E CA 1.304 57.538 56.400 -0.278 0.000 0.924 146 E CB -0.594 29.017 29.700 -0.148 0.000 0.911 146 E HN 0.108 nan 8.360 nan 0.000 0.478 147 T N -1.665 112.725 114.554 -0.274 0.000 3.113 147 T HA -0.040 4.320 4.350 0.016 0.000 0.256 147 T C -0.009 174.624 174.700 -0.112 0.000 1.131 147 T CA 0.463 62.451 62.100 -0.186 0.000 1.074 147 T CB -0.229 68.611 68.868 -0.048 0.000 0.944 147 T HN 0.268 nan 8.240 nan 0.000 0.516 148 H N -0.539 118.579 119.070 0.081 0.000 2.822 148 H HA -0.111 4.455 4.556 0.016 0.000 0.295 148 H C -0.179 175.272 175.328 0.205 0.000 1.151 148 H CA 0.605 56.723 56.048 0.116 0.000 1.151 148 H CB -2.675 27.136 29.762 0.083 0.000 1.343 148 H HN 0.399 nan 8.280 nan 0.000 0.382 149 V N 1.113 121.197 119.914 0.283 0.000 2.532 149 V HA 0.247 4.376 4.120 0.016 0.000 0.295 149 V C 1.577 177.843 176.094 0.286 0.000 1.041 149 V CA -0.823 61.690 62.300 0.355 0.000 0.926 149 V CB 2.168 34.129 31.823 0.229 0.000 0.992 149 V HN 0.145 nan 8.190 nan 0.000 0.457 150 I N 3.097 123.818 120.570 0.251 0.000 2.845 150 I HA -0.051 4.129 4.170 0.016 0.000 0.296 150 I C 0.575 176.562 176.117 -0.216 0.000 1.216 150 I CA 0.618 61.836 61.300 -0.138 0.000 1.438 150 I CB 0.155 37.857 38.000 -0.496 0.000 1.342 150 I HN 0.637 nan 8.210 nan 0.000 0.577 151 D N 6.481 126.786 120.400 -0.157 0.000 2.411 151 D HA 0.077 4.726 4.640 0.016 0.000 0.225 151 D C 0.559 176.707 176.300 -0.253 0.000 1.156 151 D CA -0.058 53.884 54.000 -0.096 0.000 0.874 151 D CB 0.432 41.244 40.800 0.020 0.000 1.034 151 D HN 0.316 nan 8.370 nan 0.000 0.502 152 Y N 1.671 121.894 120.300 -0.127 0.000 2.224 152 Y HA -0.148 4.412 4.550 0.016 0.000 0.289 152 Y C 2.042 177.838 175.900 -0.173 0.000 1.146 152 Y CA 0.840 58.794 58.100 -0.243 0.000 1.182 152 Y CB 0.117 38.430 38.460 -0.245 0.000 0.983 152 Y HN 0.393 nan 8.280 nan 0.000 0.524 153 D N 0.029 120.449 120.400 0.034 0.000 2.123 153 D HA -0.207 4.443 4.640 0.016 0.000 0.196 153 D C 1.654 177.950 176.300 -0.007 0.000 0.992 153 D CA 1.772 55.779 54.000 0.011 0.000 0.833 153 D CB -0.392 40.421 40.800 0.022 0.000 0.954 153 D HN 0.419 nan 8.370 nan 0.000 0.455 154 D N 0.490 120.884 120.400 -0.009 0.000 2.097 154 D HA -0.128 4.522 4.640 0.016 0.000 0.195 154 D C 2.141 178.438 176.300 -0.005 0.000 0.989 154 D CA 0.711 54.719 54.000 0.013 0.000 0.827 154 D CB 0.048 40.875 40.800 0.045 0.000 0.966 154 D HN -0.075 nan 8.370 nan 0.000 0.456 155 V N 0.559 120.404 119.914 -0.113 0.000 2.252 155 V HA -0.278 3.852 4.120 0.016 0.000 0.249 155 V C 2.647 178.694 176.094 -0.078 0.000 1.056 155 V CA 2.299 64.487 62.300 -0.185 0.000 1.022 155 V CB -0.711 30.773 31.823 -0.565 0.000 0.641 155 V HN 0.258 nan 8.190 nan 0.000 0.445 156 R N 0.047 120.498 120.500 -0.082 0.000 2.120 156 R HA -0.209 4.141 4.340 0.016 0.000 0.234 156 R C 2.275 178.572 176.300 -0.005 0.000 1.123 156 R CA 2.053 58.130 56.100 -0.037 0.000 0.975 156 R CB -0.326 29.952 30.300 -0.037 0.000 0.866 156 R HN 0.685 nan 8.270 nan 0.000 0.446 157 E N 0.316 120.518 120.200 0.004 0.000 2.017 157 E HA -0.193 4.167 4.350 0.016 0.000 0.193 157 E C 1.478 178.092 176.600 0.024 0.000 0.997 157 E CA 1.217 57.623 56.400 0.011 0.000 0.804 157 E CB 0.137 29.849 29.700 0.019 0.000 0.757 157 E HN 0.211 nan 8.360 nan 0.000 0.448 158 K N 0.302 120.746 120.400 0.075 0.000 2.063 158 K HA -0.167 4.162 4.320 0.016 0.000 0.208 158 K C 2.090 178.783 176.600 0.155 0.000 1.048 158 K CA 1.098 57.484 56.287 0.165 0.000 0.928 158 K CB -0.498 32.142 32.500 0.233 0.000 0.713 158 K HN 0.185 nan 8.250 nan 0.000 0.442 159 A N 1.839 124.721 122.820 0.103 0.000 1.883 159 A HA -0.199 4.130 4.320 0.016 0.000 0.217 159 A C 2.258 179.872 177.584 0.050 0.000 1.186 159 A CA 1.620 53.710 52.037 0.088 0.000 0.624 159 A CB -0.420 18.617 19.000 0.061 0.000 0.822 159 A HN 0.300 nan 8.150 nan 0.000 0.444 160 R N -1.397 119.112 120.500 0.015 0.000 2.115 160 R HA 0.035 4.385 4.340 0.016 0.000 0.226 160 R C 2.078 178.346 176.300 -0.053 0.000 1.100 160 R CA 1.079 57.172 56.100 -0.012 0.000 0.980 160 R CB -0.422 29.868 30.300 -0.016 0.000 0.875 160 R HN 0.463 nan 8.270 nan 0.000 0.445 161 L N 0.139 121.298 121.223 -0.106 0.000 2.005 161 L HA -0.144 4.205 4.340 0.016 0.000 0.207 161 L C 1.905 178.576 176.870 -0.332 0.000 1.072 161 L CA 1.845 56.524 54.840 -0.269 0.000 0.744 161 L CB -0.235 41.565 42.059 -0.431 0.000 0.895 161 L HN 0.219 nan 8.230 nan 0.000 0.433 162 H N -0.339 118.736 119.070 0.009 0.000 2.562 162 H HA 0.226 4.792 4.556 0.016 0.000 0.267 162 H C 0.126 175.451 175.328 -0.005 0.000 0.959 162 H CA 0.015 56.063 56.048 0.001 0.000 1.204 162 H CB 0.215 29.979 29.762 0.003 0.000 1.430 162 H HN 0.149 nan 8.280 nan 0.000 0.545 163 R N 1.049 121.599 120.500 0.084 0.000 3.038 163 R HA -0.117 4.233 4.340 0.016 0.000 0.242 163 R C -2.398 173.928 176.300 0.043 0.000 0.866 163 R CA 0.078 56.208 56.100 0.049 0.000 0.601 163 R CB -2.007 28.307 30.300 0.023 0.000 1.107 163 R HN 0.451 nan 8.270 nan 0.000 0.492 164 P HA 0.027 nan 4.420 nan 0.000 0.274 164 P C 0.560 177.864 177.300 0.006 0.000 1.260 164 P CA -0.204 62.896 63.100 0.001 0.000 0.793 164 P CB 0.711 32.404 31.700 -0.012 0.000 1.048 165 K N -0.630 119.763 120.400 -0.012 0.000 2.356 165 K HA 0.134 4.464 4.320 0.016 0.000 0.195 165 K C 0.056 176.730 176.600 0.124 0.000 1.037 165 K CA 0.127 56.440 56.287 0.044 0.000 1.014 165 K CB 0.091 32.611 32.500 0.034 0.000 0.815 165 K HN 0.289 nan 8.250 nan 0.000 0.507 166 L N 0.966 122.218 121.223 0.048 0.000 2.482 166 L HA 0.465 4.815 4.340 0.016 0.000 0.263 166 L C -1.813 175.098 176.870 0.069 0.000 0.957 166 L CA -0.597 54.303 54.840 0.101 0.000 0.836 166 L CB 1.961 44.028 42.059 0.012 0.000 1.324 166 L HN -0.065 nan 8.230 nan 0.000 0.406 167 I N 4.988 125.656 120.570 0.163 0.000 2.378 167 I HA 0.499 4.679 4.170 0.016 0.000 0.291 167 I C -0.690 175.543 176.117 0.193 0.000 0.992 167 I CA -0.939 60.483 61.300 0.203 0.000 1.154 167 I CB 1.911 40.077 38.000 0.277 0.000 1.315 167 I HN 0.260 nan 8.210 nan 0.000 0.448 168 V N 5.523 125.549 119.914 0.187 0.000 2.439 168 V HA 0.685 4.814 4.120 0.016 0.000 0.282 168 V C 0.350 176.431 176.094 -0.021 0.000 1.039 168 V CA -0.475 61.861 62.300 0.060 0.000 0.913 168 V CB 1.333 33.168 31.823 0.021 0.000 0.983 168 V HN 0.822 nan 8.190 nan 0.000 0.460 169 A N 4.131 126.805 122.820 -0.244 0.000 2.331 169 A HA 1.024 5.354 4.320 0.016 0.000 0.320 169 A C 0.046 177.498 177.584 -0.221 0.000 1.138 169 A CA 0.183 51.920 52.037 -0.499 0.000 0.790 169 A CB 1.271 19.541 19.000 -1.217 0.000 1.206 169 A HN 2.394 nan 8.150 nan 0.000 0.470 170 A N 0.207 122.984 122.820 -0.072 0.000 2.455 170 A HA 0.612 4.942 4.320 0.016 0.000 0.663 170 A C -0.323 177.375 177.584 0.190 0.000 0.274 170 A CA -0.012 52.081 52.037 0.094 0.000 0.160 170 A CB -1.296 17.783 19.000 0.132 0.000 3.802 170 A HN 2.932 nan 8.150 nan 0.000 0.544 171 A N -1.491 121.475 122.820 0.244 0.000 2.557 171 A HA 0.894 5.224 4.320 0.016 0.000 0.292 171 A C 0.533 178.206 177.584 0.148 0.000 1.139 171 A CA 0.698 52.871 52.037 0.228 0.000 0.665 171 A CB 0.400 19.504 19.000 0.174 0.000 1.285 171 A HN 1.970 nan 8.150 nan 0.000 0.433 172 S N -0.908 114.826 115.700 0.056 0.000 2.514 172 S HA 0.436 4.916 4.470 0.016 0.000 0.223 172 S C 0.793 175.207 174.600 -0.311 0.000 1.046 172 S CA 0.811 58.941 58.200 -0.118 0.000 0.914 172 S CB 0.752 64.011 63.200 0.099 0.000 0.807 172 S HN 1.757 nan 8.310 nan 0.000 0.497 173 A N 0.732 123.491 122.820 -0.101 0.000 3.045 173 A HA 0.464 4.793 4.320 0.016 0.000 0.244 173 A C -0.812 176.801 177.584 0.047 0.000 0.917 173 A CA -0.374 51.611 52.037 -0.088 0.000 1.075 173 A CB -0.086 18.873 19.000 -0.068 0.000 1.202 173 A HN 0.441 nan 8.150 nan 0.000 0.486 174 Y N 1.814 122.081 120.300 -0.055 0.000 2.335 174 Y HA 0.514 5.073 4.550 0.016 0.000 0.339 174 Y C -1.926 173.978 175.900 0.007 0.000 0.987 174 Y CA -2.035 56.072 58.100 0.012 0.000 1.140 174 Y CB 2.059 40.566 38.460 0.077 0.000 1.173 174 Y HN 0.270 nan 8.280 nan 0.000 0.486 175 P HA 0.148 nan 4.420 nan 0.000 0.261 175 P C -0.625 176.501 177.300 -0.290 0.000 1.352 175 P CA 0.413 63.370 63.100 -0.238 0.000 0.891 175 P CB 0.395 31.990 31.700 -0.175 0.000 1.383 176 R N -0.129 120.023 120.500 -0.579 0.000 2.854 176 R HA 0.474 4.824 4.340 0.016 0.000 0.271 176 R C 0.257 176.490 176.300 -0.112 0.000 0.996 176 R CA -1.500 54.370 56.100 -0.382 0.000 0.961 176 R CB 0.664 30.707 30.300 -0.429 0.000 1.182 176 R HN -0.015 nan 8.270 nan 0.000 0.479 177 I N 2.222 122.807 120.570 0.025 0.000 2.775 177 I HA -0.043 4.137 4.170 0.016 0.000 0.290 177 I C 0.575 176.820 176.117 0.213 0.000 1.203 177 I CA 0.741 62.098 61.300 0.095 0.000 1.433 177 I CB 0.309 38.172 38.000 -0.228 0.000 1.354 177 I HN 0.241 nan 8.210 nan 0.000 0.579 178 I N 5.470 126.179 120.570 0.232 0.000 2.331 178 I HA 0.132 4.312 4.170 0.016 0.000 0.292 178 I C -0.051 175.876 176.117 -0.317 0.000 0.998 178 I CA -0.540 60.819 61.300 0.098 0.000 1.267 178 I CB 1.078 39.091 38.000 0.023 0.000 1.386 178 I HN 0.480 nan 8.210 nan 0.000 0.476 179 D N 6.440 126.840 120.400 -0.001 0.000 2.393 179 D HA 0.145 4.794 4.640 0.016 0.000 0.232 179 D C 0.618 176.905 176.300 -0.022 0.000 1.192 179 D CA 0.010 53.892 54.000 -0.197 0.000 0.882 179 D CB 0.457 41.044 40.800 -0.355 0.000 1.038 179 D HN 0.365 nan 8.370 nan 0.000 0.499 180 F N 2.118 122.064 119.950 -0.006 0.000 2.325 180 F HA -0.052 4.485 4.527 0.017 0.000 0.299 180 F C 2.458 178.048 175.800 -0.350 0.000 1.090 180 F CA 0.364 58.323 58.000 -0.068 0.000 1.392 180 F CB 0.121 39.082 39.000 -0.065 0.000 1.053 180 F HN 0.470 nan 8.300 nan 0.000 0.521 181 A N 0.940 123.430 122.820 -0.549 0.000 1.883 181 A HA -0.224 4.105 4.320 0.016 0.000 0.217 181 A C 2.127 179.624 177.584 -0.146 0.000 1.186 181 A CA 1.738 53.478 52.037 -0.496 0.000 0.624 181 A CB -0.571 18.192 19.000 -0.395 0.000 0.822 181 A HN 0.307 nan 8.150 nan 0.000 0.444 182 K N -1.504 118.792 120.400 -0.172 0.000 2.097 182 K HA -0.070 4.260 4.320 0.016 0.000 0.205 182 K C 1.670 178.230 176.600 -0.067 0.000 1.050 182 K CA 1.429 57.606 56.287 -0.182 0.000 0.938 182 K CB -0.356 31.880 32.500 -0.440 0.000 0.718 182 K HN 0.432 nan 8.250 nan 0.000 0.442 183 F N 1.438 121.420 119.950 0.054 0.000 2.069 183 F HA -0.208 4.329 4.527 0.017 0.000 0.298 183 F C 2.650 178.498 175.800 0.080 0.000 1.113 183 F CA 1.464 59.527 58.000 0.105 0.000 1.214 183 F CB -0.242 38.867 39.000 0.180 0.000 0.978 183 F HN -0.076 nan 8.300 nan 0.000 0.474 184 R N 0.899 121.556 120.500 0.261 0.000 2.120 184 R HA -0.158 4.191 4.340 0.016 0.000 0.234 184 R C 1.979 178.353 176.300 0.123 0.000 1.123 184 R CA 1.688 57.897 56.100 0.181 0.000 0.975 184 R CB -0.769 29.654 30.300 0.204 0.000 0.866 184 R HN 0.422 nan 8.270 nan 0.000 0.446 185 E N -0.215 120.035 120.200 0.083 0.000 2.051 185 E HA -0.156 4.204 4.350 0.016 0.000 0.192 185 E C 1.866 178.488 176.600 0.035 0.000 0.991 185 E CA 1.600 58.026 56.400 0.043 0.000 0.799 185 E CB -0.096 29.604 29.700 -0.001 0.000 0.748 185 E HN 0.407 nan 8.360 nan 0.000 0.449 186 I N 0.694 121.280 120.570 0.027 0.000 2.202 186 I HA -0.234 3.946 4.170 0.016 0.000 0.242 186 I C 2.617 178.771 176.117 0.061 0.000 1.091 186 I CA 0.886 62.197 61.300 0.019 0.000 1.368 186 I CB -0.419 37.561 38.000 -0.032 0.000 1.058 186 I HN 0.148 nan 8.210 nan 0.000 0.410 187 A N 0.809 123.697 122.820 0.112 0.000 1.883 187 A HA -0.268 4.062 4.320 0.016 0.000 0.217 187 A C 1.929 179.569 177.584 0.093 0.000 1.186 187 A CA 2.267 54.383 52.037 0.133 0.000 0.624 187 A CB -0.676 18.445 19.000 0.201 0.000 0.822 187 A HN 0.366 nan 8.150 nan 0.000 0.444 188 D N -0.797 119.656 120.400 0.088 0.000 2.144 188 D HA -0.155 4.495 4.640 0.016 0.000 0.199 188 D C 1.869 178.190 176.300 0.035 0.000 0.984 188 D CA 1.423 55.461 54.000 0.062 0.000 0.834 188 D CB -0.373 40.465 40.800 0.064 0.000 0.955 188 D HN 0.786 nan 8.370 nan 0.000 0.465 189 E N 0.633 120.852 120.200 0.031 0.000 2.077 189 E HA -0.152 4.208 4.350 0.016 0.000 0.193 189 E C 1.513 178.121 176.600 0.014 0.000 0.989 189 E CA 1.262 57.672 56.400 0.017 0.000 0.800 189 E CB 0.250 29.957 29.700 0.012 0.000 0.746 189 E HN 0.211 nan 8.360 nan 0.000 0.452 190 V N -2.348 117.579 119.914 0.020 0.000 3.342 190 V HA 0.444 4.574 4.120 0.016 0.000 0.322 190 V C 1.074 177.172 176.094 0.007 0.000 1.370 190 V CA 0.213 62.523 62.300 0.016 0.000 1.170 190 V CB -0.284 31.555 31.823 0.028 0.000 1.101 190 V HN 0.311 nan 8.190 nan 0.000 0.442 191 G N 0.346 109.144 108.800 -0.004 0.000 2.296 191 G HA2 -0.147 3.823 3.960 0.016 0.000 0.282 191 G HA3 -0.147 3.823 3.960 0.016 0.000 0.282 191 G C 0.393 175.246 174.900 -0.079 0.000 1.014 191 G CA 0.657 45.733 45.100 -0.041 0.000 0.812 191 G HN 1.565 nan 8.290 nan 0.000 0.508 192 A N -1.172 121.632 122.820 -0.025 0.000 2.252 192 A HA 0.829 5.159 4.320 0.016 0.000 0.305 192 A C -0.051 177.520 177.584 -0.021 0.000 1.097 192 A CA -0.697 51.335 52.037 -0.008 0.000 0.849 192 A CB 0.781 19.830 19.000 0.081 0.000 1.142 192 A HN 0.450 nan 8.150 nan 0.000 0.499 193 Y N -0.936 119.419 120.300 0.092 0.000 2.316 193 Y HA 0.488 5.048 4.550 0.017 0.000 0.324 193 Y C 0.084 176.175 175.900 0.318 0.000 1.267 193 Y CA 0.031 58.234 58.100 0.172 0.000 1.311 193 Y CB 1.322 39.852 38.460 0.118 0.000 1.267 193 Y HN 0.551 nan 8.280 nan 0.000 0.516 194 L N 4.652 126.290 121.223 0.693 0.000 2.356 194 L HA 0.566 4.916 4.340 0.016 0.000 0.277 194 L C -1.001 176.052 176.870 0.305 0.000 0.996 194 L CA -0.649 54.401 54.840 0.351 0.000 0.822 194 L CB 1.221 43.393 42.059 0.188 0.000 1.256 194 L HN 0.728 nan 8.230 nan 0.000 0.413 195 M N 5.903 125.629 119.600 0.210 0.000 2.321 195 M HA 0.658 5.148 4.480 0.016 0.000 0.315 195 M C -1.871 174.413 176.300 -0.026 0.000 1.052 195 M CA -0.635 54.754 55.300 0.148 0.000 0.936 195 M CB 1.854 34.550 32.600 0.160 0.000 1.639 195 M HN 0.404 nan 8.290 nan 0.000 0.433 196 V N 3.822 123.672 119.914 -0.107 0.000 2.417 196 V HA 0.327 4.457 4.120 0.016 0.000 0.291 196 V C -0.723 175.280 176.094 -0.152 0.000 1.024 196 V CA -0.563 61.602 62.300 -0.225 0.000 0.861 196 V CB 1.626 33.159 31.823 -0.484 0.000 0.985 196 V HN 0.812 nan 8.190 nan 0.000 0.436 197 D N 5.557 125.898 120.400 -0.098 0.000 2.443 197 D HA 0.291 4.940 4.640 0.016 0.000 0.221 197 D C 0.648 176.947 176.300 -0.001 0.000 1.097 197 D CA -0.497 53.495 54.000 -0.014 0.000 0.865 197 D CB 1.275 42.162 40.800 0.145 0.000 1.034 197 D HN 0.606 nan 8.370 nan 0.000 0.511 198 M N 2.006 121.561 119.600 -0.074 0.000 2.493 198 M HA 0.394 4.883 4.480 0.016 0.000 0.244 198 M C 1.316 177.577 176.300 -0.065 0.000 1.182 198 M CA -0.471 54.796 55.300 -0.054 0.000 0.981 198 M CB 0.715 33.248 32.600 -0.113 0.000 1.551 198 M HN 0.155 nan 8.290 nan 0.000 0.476 199 A N 1.351 124.127 122.820 -0.074 0.000 1.894 199 A HA -0.277 4.053 4.320 0.016 0.000 0.220 199 A C 1.795 179.276 177.584 -0.171 0.000 1.237 199 A CA 2.645 54.594 52.037 -0.147 0.000 0.660 199 A CB -1.426 17.469 19.000 -0.176 0.000 0.835 199 A HN 0.742 nan 8.150 nan 0.000 0.461 200 H N -0.325 118.703 119.070 -0.070 0.000 2.352 200 H HA -0.045 4.521 4.556 0.017 0.000 0.299 200 H C 1.701 176.893 175.328 -0.228 0.000 1.097 200 H CA 1.904 57.911 56.048 -0.067 0.000 1.311 200 H CB -0.173 29.673 29.762 0.141 0.000 1.377 200 H HN 0.675 nan 8.280 nan 0.000 0.504 201 I N -2.793 117.757 120.570 -0.034 0.000 3.891 201 I HA 0.410 4.590 4.170 0.016 0.000 0.331 201 I C 1.800 177.919 176.117 0.003 0.000 1.406 201 I CA 0.172 61.425 61.300 -0.079 0.000 1.139 201 I CB 0.333 38.259 38.000 -0.124 0.000 1.056 201 I HN 0.090 nan 8.210 nan 0.000 0.399 202 A N 2.236 125.065 122.820 0.015 0.000 1.865 202 A HA -0.056 4.274 4.320 0.016 0.000 0.217 202 A C 2.369 180.151 177.584 0.330 0.000 1.191 202 A CA 2.021 54.147 52.037 0.149 0.000 0.623 202 A CB -1.471 17.567 19.000 0.063 0.000 0.826 202 A HN 0.530 nan 8.150 nan 0.000 0.444 203 G N -0.046 108.928 108.800 0.290 0.000 2.469 203 G HA2 -0.233 3.737 3.960 0.016 0.000 0.219 203 G HA3 -0.233 3.737 3.960 0.016 0.000 0.219 203 G C 1.534 176.672 174.900 0.398 0.000 1.150 203 G CA 1.201 46.598 45.100 0.494 0.000 0.763 203 G HN 0.465 nan 8.290 nan 0.000 0.561 204 L N 0.011 121.365 121.223 0.217 0.000 2.056 204 L HA -0.052 4.298 4.340 0.016 0.000 0.207 204 L C 2.935 179.955 176.870 0.250 0.000 1.078 204 L CA 0.402 55.357 54.840 0.191 0.000 0.749 204 L CB -0.715 41.444 42.059 0.168 0.000 0.901 204 L HN 0.086 nan 8.230 nan 0.000 0.433 205 V N 0.422 120.511 119.914 0.293 0.000 2.358 205 V HA -0.252 3.877 4.120 0.016 0.000 0.246 205 V C 2.811 179.066 176.094 0.268 0.000 1.047 205 V CA 1.772 64.270 62.300 0.331 0.000 1.035 205 V CB -0.629 31.421 31.823 0.378 0.000 0.658 205 V HN 0.467 nan 8.190 nan 0.000 0.452 206 A N -0.279 122.687 122.820 0.244 0.000 1.978 206 A HA -0.080 4.250 4.320 0.016 0.000 0.220 206 A C 2.180 179.814 177.584 0.082 0.000 1.170 206 A CA 2.010 54.022 52.037 -0.042 0.000 0.636 206 A CB -0.498 18.418 19.000 -0.140 0.000 0.810 206 A HN 0.610 nan 8.150 nan 0.000 0.448 207 A N -2.224 120.729 122.820 0.222 0.000 2.275 207 A HA 0.443 4.773 4.320 0.016 0.000 0.212 207 A C 1.660 179.320 177.584 0.127 0.000 1.201 207 A CA 1.088 53.249 52.037 0.207 0.000 0.843 207 A CB -0.677 18.442 19.000 0.199 0.000 0.873 207 A HN 1.881 nan 8.150 nan 0.000 0.492 208 G N -1.173 107.705 108.800 0.129 0.000 2.137 208 G HA2 -0.214 3.756 3.960 0.016 0.000 0.237 208 G HA3 -0.214 3.756 3.960 0.016 0.000 0.237 208 G C 0.455 175.417 174.900 0.104 0.000 1.002 208 G CA 0.440 45.605 45.100 0.108 0.000 0.702 208 G HN 0.493 nan 8.290 nan 0.000 0.515 209 L N -0.050 121.251 121.223 0.130 0.000 2.693 209 L HA 0.413 4.763 4.340 0.016 0.000 0.235 209 L C 0.712 177.673 176.870 0.153 0.000 1.127 209 L CA -0.194 54.711 54.840 0.108 0.000 0.914 209 L CB 0.388 42.494 42.059 0.078 0.000 1.193 209 L HN 0.398 nan 8.230 nan 0.000 0.502 210 H N 0.536 119.674 119.070 0.112 0.000 2.947 210 H HA 0.299 4.865 4.556 0.016 0.000 0.354 210 H C -2.693 172.736 175.328 0.167 0.000 1.085 210 H CA -1.675 54.449 56.048 0.126 0.000 1.253 210 H CB 2.661 32.519 29.762 0.159 0.000 1.757 210 H HN -0.258 nan 8.280 nan 0.000 0.523 211 P HA -0.095 nan 4.420 nan 0.000 0.263 211 P C 0.060 177.685 177.300 0.542 0.000 1.175 211 P CA 0.281 63.538 63.100 0.262 0.000 0.761 211 P CB 0.535 32.306 31.700 0.118 0.000 0.794 212 N N 4.575 123.542 118.700 0.444 0.000 2.497 212 N HA 0.080 4.829 4.740 0.016 0.000 0.271 212 N C -1.415 174.363 175.510 0.446 0.000 1.142 212 N CA -2.122 51.170 53.050 0.403 0.000 0.965 212 N CB 0.497 39.141 38.487 0.263 0.000 1.077 212 N HN 0.237 nan 8.380 nan 0.000 0.462 213 P HA -0.025 nan 4.420 nan 0.000 0.230 213 P C 1.350 178.611 177.300 -0.064 0.000 1.168 213 P CA 0.284 63.286 63.100 -0.164 0.000 0.793 213 P CB 0.509 31.655 31.700 -0.924 0.000 0.851 214 V N 2.185 122.075 119.914 -0.041 0.000 2.278 214 V HA -0.174 3.956 4.120 0.016 0.000 0.251 214 V C -0.281 175.752 176.094 -0.103 0.000 1.062 214 V CA 2.690 64.954 62.300 -0.061 0.000 1.038 214 V CB -2.544 29.275 31.823 -0.007 0.000 0.646 214 V HN 0.231 nan 8.190 nan 0.000 0.447 215 P HA -0.047 nan 4.420 nan 0.000 0.233 215 P C 0.798 177.797 177.300 -0.503 0.000 1.167 215 P CA 1.212 64.100 63.100 -0.353 0.000 0.770 215 P CB -0.049 31.378 31.700 -0.454 0.000 0.837 216 Y N -0.835 119.445 120.300 -0.032 0.000 2.535 216 Y HA 0.443 5.003 4.550 0.017 0.000 0.266 216 Y C 1.371 177.182 175.900 -0.148 0.000 1.088 216 Y CA -0.367 57.709 58.100 -0.041 0.000 1.285 216 Y CB -0.417 38.081 38.460 0.063 0.000 1.166 216 Y HN -0.200 nan 8.280 nan 0.000 0.525 217 A N -0.340 122.440 122.820 -0.066 0.000 2.306 217 A HA 0.364 4.694 4.320 0.016 0.000 0.314 217 A C -0.014 177.416 177.584 -0.256 0.000 1.164 217 A CA -0.410 51.526 52.037 -0.169 0.000 0.822 217 A CB 0.257 19.169 19.000 -0.147 0.000 1.130 217 A HN 0.486 nan 8.150 nan 0.000 0.496 218 H N 1.125 120.135 119.070 -0.099 0.000 2.357 218 H HA 0.077 4.643 4.556 0.016 0.000 0.301 218 H C -0.553 174.307 175.328 -0.780 0.000 1.082 218 H CA 2.017 57.833 56.048 -0.387 0.000 1.342 218 H CB -0.061 29.329 29.762 -0.621 0.000 1.389 218 H HN 0.594 nan 8.280 nan 0.000 0.511 219 F N -0.428 119.533 119.950 0.017 0.000 2.532 219 F HA 0.500 5.036 4.527 0.015 0.000 0.321 219 F C -0.697 175.051 175.800 -0.088 0.000 1.089 219 F CA -1.271 56.697 58.000 -0.053 0.000 0.926 219 F CB 1.858 40.784 39.000 -0.123 0.000 1.168 219 F HN -0.317 nan 8.300 nan 0.000 0.459 220 V N 1.437 121.384 119.914 0.056 0.000 2.444 220 V HA 0.536 4.666 4.120 0.016 0.000 0.294 220 V C -0.288 175.759 176.094 -0.079 0.000 1.022 220 V CA -0.756 61.501 62.300 -0.073 0.000 0.850 220 V CB 1.820 33.545 31.823 -0.164 0.000 0.992 220 V HN 0.897 nan 8.190 nan 0.000 0.426 221 T N 0.871 115.369 114.554 -0.092 0.000 2.925 221 T HA 0.816 5.176 4.350 0.016 0.000 0.285 221 T C -0.293 174.326 174.700 -0.136 0.000 1.021 221 T CA -0.622 61.421 62.100 -0.096 0.000 1.042 221 T CB 2.091 70.913 68.868 -0.077 0.000 1.037 221 T HN 0.713 nan 8.240 nan 0.000 0.481 222 T N 0.566 115.037 114.554 -0.138 0.000 2.802 222 T HA 0.641 5.001 4.350 0.016 0.000 0.311 222 T C -0.598 174.024 174.700 -0.130 0.000 1.405 222 T CA -0.425 61.578 62.100 -0.163 0.000 1.016 222 T CB 1.508 70.227 68.868 -0.250 0.000 1.352 222 T HN 1.161 nan 8.240 nan 0.000 0.498 223 T N -0.309 114.137 114.554 -0.181 0.000 2.936 223 T HA 0.527 4.887 4.350 0.016 0.000 0.282 223 T C 1.200 175.805 174.700 -0.158 0.000 1.003 223 T CA 0.032 62.004 62.100 -0.214 0.000 1.005 223 T CB 1.131 69.685 68.868 -0.522 0.000 1.097 223 T HN 0.705 nan 8.240 nan 0.000 0.532 224 T N -2.115 112.406 114.554 -0.055 0.000 3.023 224 T HA 0.064 4.424 4.350 0.016 0.000 0.253 224 T C 1.280 176.010 174.700 0.049 0.000 1.038 224 T CA 0.093 62.237 62.100 0.073 0.000 0.962 224 T CB -0.404 68.555 68.868 0.152 0.000 1.018 224 T HN 0.921 nan 8.240 nan 0.000 0.521 225 H N 0.281 119.348 119.070 -0.004 0.000 2.586 225 H HA 0.459 5.024 4.556 0.015 0.000 0.273 225 H C 0.746 176.047 175.328 -0.045 0.000 0.997 225 H CA -0.429 55.606 56.048 -0.022 0.000 1.177 225 H CB 0.320 30.060 29.762 -0.036 0.000 1.471 225 H HN 0.263 nan 8.280 nan 0.000 0.538 226 K N 1.088 121.332 120.400 -0.260 0.000 3.730 226 K HA 0.070 4.400 4.320 0.016 0.000 0.166 226 K C 1.832 178.388 176.600 -0.073 0.000 1.148 226 K CA 0.704 56.863 56.287 -0.213 0.000 1.638 226 K CB -0.218 32.033 32.500 -0.414 0.000 2.264 226 K HN 0.132 nan 8.250 nan 0.000 0.518 227 T N 0.493 114.988 114.554 -0.098 0.000 3.051 227 T HA -0.052 4.308 4.350 0.016 0.000 0.269 227 T C 1.681 176.536 174.700 0.260 0.000 1.127 227 T CA 0.527 62.655 62.100 0.047 0.000 1.107 227 T CB -0.033 68.787 68.868 -0.080 0.000 0.898 227 T HN 0.043 nan 8.240 nan 0.000 0.517 228 L N 1.207 122.543 121.223 0.188 0.000 2.291 228 L HA 0.342 4.692 4.340 0.016 0.000 0.214 228 L C 1.638 178.631 176.870 0.206 0.000 1.120 228 L CA 0.980 55.958 54.840 0.230 0.000 0.799 228 L CB -1.248 40.918 42.059 0.180 0.000 0.925 228 L HN 0.439 nan 8.230 nan 0.000 0.446 229 R N -1.113 119.490 120.500 0.170 0.000 3.531 229 R HA -0.147 4.202 4.340 0.016 0.000 0.280 229 R C 0.451 176.798 176.300 0.078 0.000 1.130 229 R CA 0.444 56.621 56.100 0.130 0.000 0.757 229 R CB -1.685 28.713 30.300 0.163 0.000 1.218 229 R HN 0.533 nan 8.270 nan 0.000 0.454 230 G N 0.065 108.911 108.800 0.076 0.000 2.753 230 G HA2 0.695 4.665 3.960 0.016 0.000 0.285 230 G HA3 0.695 4.665 3.960 0.016 0.000 0.285 230 G C -2.563 172.367 174.900 0.049 0.000 1.344 230 G CA -0.995 44.122 45.100 0.029 0.000 1.050 230 G HN 0.108 nan 8.290 nan 0.000 0.532 231 P HA 0.167 nan 4.420 nan 0.000 0.274 231 P C -0.561 176.770 177.300 0.052 0.000 1.260 231 P CA -0.529 62.571 63.100 0.001 0.000 0.793 231 P CB 1.004 32.671 31.700 -0.054 0.000 1.048 232 R N 0.139 120.609 120.500 -0.051 0.000 2.343 232 R HA 0.496 4.846 4.340 0.016 0.000 0.326 232 R C 0.383 176.677 176.300 -0.010 0.000 1.055 232 R CA 0.634 56.622 56.100 -0.187 0.000 0.961 232 R CB -0.729 29.367 30.300 -0.340 0.000 0.978 232 R HN 0.839 nan 8.270 nan 0.000 0.443 233 G N 1.251 110.167 108.800 0.194 0.000 2.320 233 G HA2 0.415 4.385 3.960 0.016 0.000 0.296 233 G HA3 0.415 4.385 3.960 0.016 0.000 0.296 233 G C -1.263 173.724 174.900 0.144 0.000 1.306 233 G CA -0.380 44.795 45.100 0.125 0.000 0.836 233 G HN 0.739 nan 8.290 nan 0.000 0.517 234 G N -1.438 107.409 108.800 0.079 0.000 3.013 234 G HA2 0.849 4.819 3.960 0.016 0.000 0.278 234 G HA3 0.849 4.819 3.960 0.016 0.000 0.278 234 G C -0.804 174.120 174.900 0.040 0.000 1.353 234 G CA -0.280 44.846 45.100 0.043 0.000 1.043 234 G HN 1.371 nan 8.290 nan 0.000 0.523 235 M N -0.244 119.362 119.600 0.011 0.000 2.426 235 M HA 0.560 5.050 4.480 0.016 0.000 0.289 235 M C -2.173 174.110 176.300 -0.028 0.000 1.168 235 M CA -0.595 54.715 55.300 0.017 0.000 0.933 235 M CB 1.926 34.560 32.600 0.057 0.000 1.750 235 M HN 0.404 nan 8.290 nan 0.000 0.494 236 I N 4.100 124.665 120.570 -0.008 0.000 2.441 236 I HA 0.522 4.702 4.170 0.016 0.000 0.295 236 I C -1.370 174.741 176.117 -0.010 0.000 0.994 236 I CA -0.962 60.338 61.300 -0.000 0.000 1.144 236 I CB 1.918 39.950 38.000 0.052 0.000 1.314 236 I HN 0.501 nan 8.210 nan 0.000 0.445 237 L N 6.362 127.577 121.223 -0.013 0.000 2.346 237 L HA 0.709 5.059 4.340 0.016 0.000 0.276 237 L C -0.373 176.543 176.870 0.078 0.000 1.006 237 L CA -0.355 54.475 54.840 -0.017 0.000 0.817 237 L CB 1.495 43.486 42.059 -0.113 0.000 1.272 237 L HN 0.923 nan 8.230 nan 0.000 0.421 238 C N 0.454 119.833 119.300 0.132 0.000 3.295 238 C HA 0.522 4.992 4.460 0.016 0.000 0.341 238 C C -0.592 174.498 174.990 0.168 0.000 1.418 238 C CA -1.072 58.045 59.018 0.166 0.000 1.240 238 C CB 1.573 29.492 27.740 0.298 0.000 1.562 238 C HN 0.807 nan 8.230 nan 0.000 0.457 239 Q N 0.474 120.380 119.800 0.177 0.000 2.299 239 Q HA 0.198 4.548 4.340 0.016 0.000 0.246 239 Q C 1.010 177.021 176.000 0.019 0.000 0.935 239 Q CA 0.247 56.096 55.803 0.078 0.000 0.887 239 Q CB 1.451 30.207 28.738 0.031 0.000 1.223 239 Q HN 0.846 nan 8.270 nan 0.000 0.439 240 E N 1.635 121.812 120.200 -0.037 0.000 2.086 240 E HA -0.310 4.049 4.350 0.016 0.000 0.200 240 E C 1.615 178.114 176.600 -0.169 0.000 1.012 240 E CA 2.285 58.637 56.400 -0.081 0.000 0.812 240 E CB 0.078 29.737 29.700 -0.068 0.000 0.743 240 E HN 0.620 nan 8.360 nan 0.000 0.453 241 Q N -0.834 118.792 119.800 -0.290 0.000 2.404 241 Q HA -0.213 4.137 4.340 0.016 0.000 0.214 241 Q C 1.053 176.715 176.000 -0.562 0.000 0.992 241 Q CA 1.520 57.034 55.803 -0.481 0.000 0.899 241 Q CB -0.457 27.847 28.738 -0.724 0.000 0.921 241 Q HN 0.466 nan 8.270 nan 0.000 0.453 242 F N -0.975 118.966 119.950 -0.016 0.000 2.817 242 F HA 0.479 5.016 4.527 0.015 0.000 0.333 242 F C 2.138 177.935 175.800 -0.005 0.000 1.085 242 F CA -0.382 57.644 58.000 0.043 0.000 1.170 242 F CB -0.320 38.763 39.000 0.138 0.000 1.066 242 F HN 0.042 nan 8.300 nan 0.000 0.564 243 A N 0.912 123.725 122.820 -0.012 0.000 1.884 243 A HA -0.293 4.037 4.320 0.016 0.000 0.219 243 A C 2.333 179.752 177.584 -0.276 0.000 1.197 243 A CA 2.372 54.192 52.037 -0.363 0.000 0.637 243 A CB -0.711 17.825 19.000 -0.774 0.000 0.827 243 A HN 0.313 nan 8.150 nan 0.000 0.450 244 K N -0.491 119.807 120.400 -0.169 0.000 2.057 244 K HA -0.242 4.088 4.320 0.016 0.000 0.207 244 K C 2.285 178.884 176.600 -0.001 0.000 1.049 244 K CA 1.818 58.051 56.287 -0.090 0.000 0.931 244 K CB -0.204 32.265 32.500 -0.051 0.000 0.714 244 K HN 0.732 nan 8.250 nan 0.000 0.440 245 Q N 0.168 119.998 119.800 0.050 0.000 2.119 245 Q HA -0.118 4.232 4.340 0.016 0.000 0.201 245 Q C 1.997 178.056 176.000 0.099 0.000 0.972 245 Q CA 0.996 56.852 55.803 0.087 0.000 0.847 245 Q CB -0.053 28.758 28.738 0.121 0.000 0.903 245 Q HN 0.247 nan 8.270 nan 0.000 0.433 246 I N 1.636 122.277 120.570 0.117 0.000 2.252 246 I HA -0.204 3.976 4.170 0.016 0.000 0.245 246 I C 1.443 177.642 176.117 0.137 0.000 1.102 246 I CA 1.340 62.719 61.300 0.132 0.000 1.385 246 I CB -0.897 37.225 38.000 0.204 0.000 1.064 246 I HN 0.204 nan 8.210 nan 0.000 0.414 247 D N 0.871 121.316 120.400 0.075 0.000 2.144 247 D HA -0.156 4.493 4.640 0.016 0.000 0.199 247 D C 2.207 178.681 176.300 0.290 0.000 0.984 247 D CA 1.081 55.114 54.000 0.055 0.000 0.834 247 D CB -0.079 40.493 40.800 -0.381 0.000 0.955 247 D HN 0.311 nan 8.370 nan 0.000 0.465 248 K N 0.476 120.999 120.400 0.205 0.000 2.097 248 K HA 0.009 4.339 4.320 0.016 0.000 0.205 248 K C 2.088 178.816 176.600 0.214 0.000 1.050 248 K CA 0.937 57.352 56.287 0.213 0.000 0.938 248 K CB -0.004 32.581 32.500 0.141 0.000 0.718 248 K HN 0.015 nan 8.250 nan 0.000 0.442 249 A N 1.528 124.485 122.820 0.230 0.000 1.902 249 A HA -0.156 4.174 4.320 0.016 0.000 0.217 249 A C 2.039 179.717 177.584 0.155 0.000 1.181 249 A CA 1.199 53.415 52.037 0.298 0.000 0.623 249 A CB -0.366 18.803 19.000 0.282 0.000 0.818 249 A HN 0.095 nan 8.150 nan 0.000 0.443 250 I N -2.760 117.924 120.570 0.191 0.000 2.286 250 I HA 0.030 4.210 4.170 0.016 0.000 0.245 250 I C 0.418 176.676 176.117 0.234 0.000 1.104 250 I CA 1.267 62.670 61.300 0.172 0.000 1.397 250 I CB -0.532 37.613 38.000 0.241 0.000 1.072 250 I HN 0.347 nan 8.210 nan 0.000 0.417 251 F N 2.916 122.954 119.950 0.147 0.000 2.915 251 F HA 0.394 4.933 4.527 0.020 0.000 0.350 251 F C -2.441 173.442 175.800 0.138 0.000 1.248 251 F CA -1.433 56.620 58.000 0.089 0.000 1.084 251 F CB 1.903 40.908 39.000 0.008 0.000 1.391 251 F HN -0.224 nan 8.300 nan 0.000 0.548 252 P HA 0.237 nan 4.420 nan 0.000 0.282 252 P C 0.976 178.021 177.300 -0.425 0.000 1.373 252 P CA 0.314 62.767 63.100 -1.079 0.000 1.001 252 P CB 1.063 32.226 31.700 -0.894 0.000 1.489 253 G N 2.530 111.218 108.800 -0.186 0.000 2.575 253 G HA2 -0.199 3.770 3.960 0.016 0.000 0.215 253 G HA3 -0.199 3.770 3.960 0.016 0.000 0.215 253 G C 1.313 175.956 174.900 -0.429 0.000 1.262 253 G CA 1.233 46.208 45.100 -0.209 0.000 0.807 253 G HN 0.394 nan 8.290 nan 0.000 0.567 254 I N -2.983 117.377 120.570 -0.349 0.000 4.139 254 I HA 0.412 4.592 4.170 0.016 0.000 0.320 254 I C 0.889 176.935 176.117 -0.118 0.000 1.290 254 I CA -0.108 60.995 61.300 -0.327 0.000 1.253 254 I CB 0.411 38.195 38.000 -0.361 0.000 1.122 254 I HN 0.117 nan 8.210 nan 0.000 0.421 255 Q N 0.932 120.729 119.800 -0.006 0.000 2.712 255 Q HA 0.638 4.988 4.340 0.016 0.000 0.267 255 Q C 0.103 176.268 176.000 0.275 0.000 1.062 255 Q CA -0.434 55.432 55.803 0.105 0.000 0.888 255 Q CB 1.864 30.593 28.738 -0.016 0.000 1.374 255 Q HN 0.284 nan 8.270 nan 0.000 0.498 256 G N -0.563 108.421 108.800 0.306 0.000 3.434 256 G HA2 0.497 4.466 3.960 0.016 0.000 0.197 256 G HA3 0.497 4.466 3.960 0.016 0.000 0.197 256 G C -0.327 174.673 174.900 0.167 0.000 1.559 256 G CA -0.146 45.181 45.100 0.378 0.000 0.852 256 G HN 0.556 nan 8.290 nan 0.000 0.682 257 G N 0.778 109.686 108.800 0.179 0.000 2.467 257 G HA2 0.532 4.502 3.960 0.016 0.000 0.257 257 G HA3 0.532 4.502 3.960 0.016 0.000 0.257 257 G C -2.355 172.526 174.900 -0.031 0.000 1.227 257 G CA -0.525 44.574 45.100 -0.003 0.000 0.835 257 G HN 0.381 nan 8.290 nan 0.000 0.556 258 P HA 0.209 nan 4.420 nan 0.000 0.274 258 P C -0.175 177.116 177.300 -0.015 0.000 1.256 258 P CA -0.506 62.554 63.100 -0.067 0.000 0.795 258 P CB 0.883 32.504 31.700 -0.132 0.000 1.038 259 L N 1.666 122.891 121.223 0.003 0.000 2.352 259 L HA 0.169 4.519 4.340 0.016 0.000 0.272 259 L C 1.581 178.319 176.870 -0.221 0.000 1.109 259 L CA -0.483 54.296 54.840 -0.103 0.000 0.952 259 L CB -0.077 41.854 42.059 -0.214 0.000 1.314 259 L HN 0.250 nan 8.230 nan 0.000 0.427 260 M N 0.648 120.231 119.600 -0.029 0.000 2.149 260 M HA -0.181 4.309 4.480 0.016 0.000 0.261 260 M C 2.240 178.523 176.300 -0.029 0.000 1.064 260 M CA 1.887 57.174 55.300 -0.021 0.000 1.102 260 M CB -1.175 31.432 32.600 0.012 0.000 1.369 260 M HN 0.686 nan 8.290 nan 0.000 0.408 261 H N -1.462 117.570 119.070 -0.064 0.000 2.387 261 H HA -0.022 4.543 4.556 0.014 0.000 0.299 261 H C 1.891 177.185 175.328 -0.056 0.000 1.090 261 H CA 1.394 57.408 56.048 -0.058 0.000 1.332 261 H CB -0.925 28.800 29.762 -0.061 0.000 1.386 261 H HN 0.166 nan 8.280 nan 0.000 0.516 262 V N 0.860 120.384 119.914 -0.650 0.000 2.548 262 V HA -0.133 3.997 4.120 0.016 0.000 0.249 262 V C 2.397 178.353 176.094 -0.231 0.000 1.055 262 V CA 1.425 63.495 62.300 -0.382 0.000 1.065 262 V CB -0.425 31.164 31.823 -0.391 0.000 0.681 262 V HN 0.394 nan 8.190 nan 0.000 0.462 263 I N 0.683 121.134 120.570 -0.198 0.000 2.394 263 I HA -0.166 4.014 4.170 0.016 0.000 0.251 263 I C 2.594 178.625 176.117 -0.143 0.000 1.136 263 I CA 1.245 62.462 61.300 -0.139 0.000 1.425 263 I CB -0.455 37.496 38.000 -0.082 0.000 1.079 263 I HN 0.256 nan 8.210 nan 0.000 0.425 264 A N 0.691 123.444 122.820 -0.113 0.000 1.902 264 A HA -0.143 4.186 4.320 0.016 0.000 0.217 264 A C 2.523 180.030 177.584 -0.130 0.000 1.181 264 A CA 1.786 53.768 52.037 -0.090 0.000 0.623 264 A CB -0.810 18.164 19.000 -0.043 0.000 0.818 264 A HN 0.403 nan 8.150 nan 0.000 0.443 265 A N -0.296 122.441 122.820 -0.139 0.000 2.015 265 A HA -0.096 4.234 4.320 0.016 0.000 0.219 265 A C 2.064 179.496 177.584 -0.253 0.000 1.163 265 A CA 1.592 53.539 52.037 -0.149 0.000 0.646 265 A CB -0.344 18.591 19.000 -0.107 0.000 0.806 265 A HN 0.557 nan 8.150 nan 0.000 0.448 266 K N -0.152 120.038 120.400 -0.351 0.000 2.057 266 K HA -0.037 4.293 4.320 0.016 0.000 0.206 266 K C 2.301 178.247 176.600 -1.091 0.000 1.050 266 K CA 1.093 56.962 56.287 -0.698 0.000 0.935 266 K CB -0.321 31.800 32.500 -0.631 0.000 0.715 266 K HN 0.415 nan 8.250 nan 0.000 0.439 267 A N 1.212 123.666 122.820 -0.609 0.000 1.933 267 A HA -0.118 4.212 4.320 0.016 0.000 0.218 267 A C 2.384 179.835 177.584 -0.222 0.000 1.175 267 A CA 1.339 53.166 52.037 -0.350 0.000 0.628 267 A CB -0.627 18.296 19.000 -0.128 0.000 0.814 267 A HN 0.068 nan 8.150 nan 0.000 0.444 268 V N -0.294 119.497 119.914 -0.205 0.000 2.343 268 V HA -0.230 3.900 4.120 0.016 0.000 0.247 268 V C 3.019 179.043 176.094 -0.117 0.000 1.051 268 V CA 1.927 64.154 62.300 -0.121 0.000 1.036 268 V CB -1.099 30.668 31.823 -0.094 0.000 0.654 268 V HN 0.609 nan 8.190 nan 0.000 0.451 269 A N -0.757 121.948 122.820 -0.191 0.000 1.969 269 A HA -0.096 4.233 4.320 0.016 0.000 0.218 269 A C 2.100 179.679 177.584 -0.010 0.000 1.169 269 A CA 1.384 53.353 52.037 -0.113 0.000 0.635 269 A CB -0.632 18.297 19.000 -0.118 0.000 0.810 269 A HN 0.551 nan 8.150 nan 0.000 0.445 270 F N -0.100 119.789 119.950 -0.100 0.000 2.259 270 F HA -0.049 4.486 4.527 0.013 0.000 0.298 270 F C 2.654 178.362 175.800 -0.153 0.000 1.088 270 F CA 0.204 58.122 58.000 -0.136 0.000 1.358 270 F CB -0.365 38.590 39.000 -0.074 0.000 1.040 270 F HN 0.367 nan 8.300 nan 0.000 0.505 271 G N 0.315 109.154 108.800 0.065 0.000 2.418 271 G HA2 -0.215 3.755 3.960 0.016 0.000 0.217 271 G HA3 -0.215 3.755 3.960 0.016 0.000 0.217 271 G C 1.372 176.257 174.900 -0.026 0.000 1.158 271 G CA 0.660 45.766 45.100 0.009 0.000 0.771 271 G HN 0.313 nan 8.290 nan 0.000 0.545 272 E N 0.436 120.612 120.200 -0.040 0.000 2.077 272 E HA -0.049 4.311 4.350 0.016 0.000 0.193 272 E C 2.836 179.362 176.600 -0.123 0.000 0.989 272 E CA 0.844 57.219 56.400 -0.041 0.000 0.800 272 E CB -0.154 29.530 29.700 -0.026 0.000 0.746 272 E HN 0.423 nan 8.360 nan 0.000 0.452 273 A N 0.638 123.254 122.820 -0.340 0.000 2.066 273 A HA -0.053 4.277 4.320 0.016 0.000 0.218 273 A C 2.051 179.425 177.584 -0.351 0.000 1.157 273 A CA 0.598 52.142 52.037 -0.821 0.000 0.670 273 A CB -0.296 18.039 19.000 -1.110 0.000 0.804 273 A HN 0.132 nan 8.150 nan 0.000 0.453 274 L N -0.509 120.604 121.223 -0.183 0.000 2.291 274 L HA -0.087 4.263 4.340 0.016 0.000 0.214 274 L C 1.298 178.157 176.870 -0.020 0.000 1.120 274 L CA 0.303 55.084 54.840 -0.097 0.000 0.799 274 L CB -0.288 41.730 42.059 -0.069 0.000 0.925 274 L HN 0.485 nan 8.230 nan 0.000 0.446 275 Q N -0.318 119.489 119.800 0.012 0.000 2.492 275 Q HA -0.101 4.249 4.340 0.016 0.000 0.238 275 Q C 0.505 176.566 176.000 0.101 0.000 1.045 275 Q CA -0.140 55.695 55.803 0.054 0.000 0.934 275 Q CB 0.729 29.506 28.738 0.063 0.000 1.276 275 Q HN -0.016 nan 8.270 nan 0.000 0.521 276 D N 0.205 120.657 120.400 0.088 0.000 2.234 276 D HA -0.106 4.543 4.640 0.016 0.000 0.205 276 D C 0.809 177.176 176.300 0.112 0.000 0.962 276 D CA 0.794 54.847 54.000 0.089 0.000 0.855 276 D CB 0.213 41.049 40.800 0.060 0.000 0.951 276 D HN 0.440 nan 8.370 nan 0.000 0.500 277 D N -0.925 119.549 120.400 0.123 0.000 2.144 277 D HA -0.132 4.518 4.640 0.016 0.000 0.200 277 D C 1.663 178.065 176.300 0.170 0.000 0.978 277 D CA 0.327 54.401 54.000 0.124 0.000 0.833 277 D CB -0.209 40.659 40.800 0.112 0.000 0.961 277 D HN 0.203 nan 8.370 nan 0.000 0.470 278 F N 1.737 121.738 119.950 0.085 0.000 2.234 278 F HA -0.134 4.406 4.527 0.022 0.000 0.299 278 F C 1.969 177.877 175.800 0.180 0.000 1.087 278 F CA 1.076 59.158 58.000 0.138 0.000 1.340 278 F CB 0.202 39.251 39.000 0.081 0.000 1.031 278 F HN -0.153 nan 8.300 nan 0.000 0.500 279 K N 0.419 120.928 120.400 0.180 0.000 2.103 279 K HA -0.022 4.308 4.320 0.016 0.000 0.204 279 K C 2.319 178.924 176.600 0.008 0.000 1.052 279 K CA 1.099 57.437 56.287 0.085 0.000 0.945 279 K CB -1.067 31.499 32.500 0.111 0.000 0.722 279 K HN 0.333 nan 8.250 nan 0.000 0.443 280 A N 1.600 124.443 122.820 0.038 0.000 1.877 280 A HA -0.227 4.103 4.320 0.016 0.000 0.216 280 A C 2.236 179.817 177.584 -0.006 0.000 1.186 280 A CA 1.585 53.637 52.037 0.025 0.000 0.620 280 A CB -0.948 18.085 19.000 0.054 0.000 0.822 280 A HN 0.393 nan 8.150 nan 0.000 0.443 281 Y N 0.767 120.984 120.300 -0.139 0.000 2.053 281 Y HA -0.188 4.373 4.550 0.019 0.000 0.277 281 Y C 2.635 178.396 175.900 -0.232 0.000 1.159 281 Y CA 1.792 59.776 58.100 -0.193 0.000 1.125 281 Y CB -0.828 37.459 38.460 -0.287 0.000 0.969 281 Y HN 0.288 nan 8.280 nan 0.000 0.492 282 A N 0.163 122.623 122.820 -0.600 0.000 1.933 282 A HA -0.219 4.111 4.320 0.016 0.000 0.218 282 A C 2.197 179.594 177.584 -0.311 0.000 1.175 282 A CA 2.015 53.706 52.037 -0.576 0.000 0.628 282 A CB -0.804 17.973 19.000 -0.372 0.000 0.814 282 A HN 0.521 nan 8.150 nan 0.000 0.444 283 K N 0.230 120.517 120.400 -0.190 0.000 2.026 283 K HA -0.113 4.217 4.320 0.016 0.000 0.208 283 K C 2.103 178.634 176.600 -0.116 0.000 1.048 283 K CA 1.727 57.952 56.287 -0.103 0.000 0.929 283 K CB -0.288 32.180 32.500 -0.052 0.000 0.713 283 K HN 0.468 nan 8.250 nan 0.000 0.439 284 R N 0.005 120.417 120.500 -0.147 0.000 2.096 284 R HA -0.068 4.281 4.340 0.016 0.000 0.235 284 R C 2.254 178.457 176.300 -0.163 0.000 1.127 284 R CA 1.314 57.343 56.100 -0.119 0.000 0.968 284 R CB -0.563 29.688 30.300 -0.080 0.000 0.861 284 R HN 0.055 nan 8.270 nan 0.000 0.440 285 V N 0.832 120.555 119.914 -0.318 0.000 2.233 285 V HA -0.251 3.879 4.120 0.016 0.000 0.247 285 V C 2.437 178.465 176.094 -0.110 0.000 1.050 285 V CA 1.889 64.022 62.300 -0.279 0.000 1.010 285 V CB -0.411 31.140 31.823 -0.454 0.000 0.637 285 V HN 0.110 nan 8.190 nan 0.000 0.444 286 V N 0.092 119.954 119.914 -0.088 0.000 2.343 286 V HA -0.252 3.878 4.120 0.016 0.000 0.247 286 V C 2.265 178.346 176.094 -0.023 0.000 1.051 286 V CA 2.145 64.431 62.300 -0.023 0.000 1.036 286 V CB -0.764 31.055 31.823 -0.007 0.000 0.654 286 V HN 0.564 nan 8.190 nan 0.000 0.451 287 D N 0.211 120.591 120.400 -0.034 0.000 2.117 287 D HA -0.137 4.513 4.640 0.016 0.000 0.197 287 D C 2.068 178.362 176.300 -0.010 0.000 0.987 287 D CA 1.122 55.111 54.000 -0.019 0.000 0.829 287 D CB -0.384 40.404 40.800 -0.020 0.000 0.961 287 D HN 0.352 nan 8.370 nan 0.000 0.460 288 N N 0.569 119.261 118.700 -0.013 0.000 2.166 288 N HA -0.079 4.670 4.740 0.016 0.000 0.186 288 N C 1.649 177.163 175.510 0.006 0.000 1.019 288 N CA 1.137 54.192 53.050 0.007 0.000 0.856 288 N CB -0.270 38.228 38.487 0.017 0.000 0.993 288 N HN 0.120 nan 8.380 nan 0.000 0.426 289 A N 0.520 123.336 122.820 -0.005 0.000 1.930 289 A HA -0.069 4.261 4.320 0.016 0.000 0.217 289 A C 2.204 179.781 177.584 -0.011 0.000 1.175 289 A CA 1.274 53.304 52.037 -0.012 0.000 0.627 289 A CB -0.259 18.731 19.000 -0.017 0.000 0.815 289 A HN 0.109 nan 8.150 nan 0.000 0.443 290 K N -0.540 119.856 120.400 -0.007 0.000 2.026 290 K HA -0.103 4.227 4.320 0.016 0.000 0.208 290 K C 2.252 178.852 176.600 0.001 0.000 1.048 290 K CA 1.522 57.806 56.287 -0.005 0.000 0.929 290 K CB -0.175 32.322 32.500 -0.005 0.000 0.713 290 K HN 0.281 nan 8.250 nan 0.000 0.439 291 R N 0.534 121.037 120.500 0.005 0.000 2.092 291 R HA -0.033 4.317 4.340 0.016 0.000 0.231 291 R C 1.949 178.259 176.300 0.017 0.000 1.119 291 R CA 1.118 57.224 56.100 0.011 0.000 0.970 291 R CB -0.736 29.573 30.300 0.014 0.000 0.864 291 R HN 0.235 nan 8.270 nan 0.000 0.440 292 L N -0.050 121.183 121.223 0.016 0.000 2.156 292 L HA 0.205 4.555 4.340 0.016 0.000 0.208 292 L C 1.933 178.811 176.870 0.013 0.000 1.095 292 L CA 1.911 56.761 54.840 0.018 0.000 0.770 292 L CB -0.887 41.182 42.059 0.016 0.000 0.914 292 L HN 0.173 nan 8.230 nan 0.000 0.439 293 A N -1.033 121.789 122.820 0.004 0.000 1.845 293 A HA -0.247 4.082 4.320 0.016 0.000 0.215 293 A C 2.529 180.128 177.584 0.026 0.000 1.195 293 A CA 2.112 54.151 52.037 0.005 0.000 0.616 293 A CB -1.367 17.629 19.000 -0.007 0.000 0.832 293 A HN 0.529 nan 8.150 nan 0.000 0.443 294 S N -0.456 115.257 115.700 0.022 0.000 2.370 294 S HA -0.076 4.404 4.470 0.016 0.000 0.226 294 S C 2.171 176.794 174.600 0.039 0.000 1.033 294 S CA 1.712 59.928 58.200 0.027 0.000 1.011 294 S CB -0.552 62.659 63.200 0.017 0.000 0.852 294 S HN 0.867 nan 8.310 nan 0.000 0.457 295 A N 1.523 124.367 122.820 0.040 0.000 1.883 295 A HA 0.008 4.338 4.320 0.016 0.000 0.217 295 A C 2.266 179.904 177.584 0.090 0.000 1.186 295 A CA 1.562 53.630 52.037 0.052 0.000 0.624 295 A CB -0.911 18.116 19.000 0.045 0.000 0.822 295 A HN 0.581 nan 8.150 nan 0.000 0.444 296 L N -0.883 120.402 121.223 0.104 0.000 2.042 296 L HA -0.275 4.074 4.340 0.016 0.000 0.210 296 L C 2.903 179.925 176.870 0.252 0.000 1.076 296 L CA 1.761 56.721 54.840 0.201 0.000 0.749 296 L CB -0.548 41.570 42.059 0.098 0.000 0.893 296 L HN 0.523 nan 8.230 nan 0.000 0.432 297 Q N -0.737 119.147 119.800 0.139 0.000 2.224 297 Q HA -0.199 4.150 4.340 0.016 0.000 0.203 297 Q C 1.875 177.909 176.000 0.057 0.000 0.970 297 Q CA 1.191 57.055 55.803 0.101 0.000 0.865 297 Q CB -0.252 28.525 28.738 0.065 0.000 0.922 297 Q HN 0.538 nan 8.270 nan 0.000 0.445 298 N N 0.529 119.260 118.700 0.052 0.000 2.381 298 N HA -0.143 4.607 4.740 0.016 0.000 0.182 298 N C 0.844 176.353 175.510 -0.002 0.000 1.025 298 N CA 0.611 53.674 53.050 0.022 0.000 0.888 298 N CB 0.330 38.831 38.487 0.025 0.000 0.965 298 N HN 0.185 nan 8.380 nan 0.000 0.438 299 E N -0.518 119.686 120.200 0.006 0.000 2.479 299 E HA 0.085 4.445 4.350 0.016 0.000 0.193 299 E C 1.019 177.450 176.600 -0.283 0.000 1.049 299 E CA 0.397 56.746 56.400 -0.085 0.000 0.870 299 E CB 0.553 30.255 29.700 0.002 0.000 0.944 299 E HN 0.543 nan 8.360 nan 0.000 0.492 300 G N 1.038 109.715 108.800 -0.204 0.000 2.201 300 G HA2 -0.235 3.735 3.960 0.016 0.000 0.212 300 G HA3 -0.235 3.735 3.960 0.016 0.000 0.212 300 G C -0.013 174.750 174.900 -0.228 0.000 0.994 300 G CA -0.481 44.471 45.100 -0.247 0.000 0.644 300 G HN 0.149 nan 8.290 nan 0.000 0.508 301 F N 2.681 122.632 119.950 0.002 0.000 2.456 301 F HA 0.510 5.047 4.527 0.017 0.000 0.358 301 F C 1.240 177.043 175.800 0.004 0.000 1.095 301 F CA 0.222 58.222 58.000 0.001 0.000 1.216 301 F CB 1.055 40.055 39.000 -0.001 0.000 1.125 301 F HN -0.081 nan 8.300 nan 0.000 0.549 302 T N 5.387 120.067 114.554 0.210 0.000 2.817 302 T HA 0.517 4.877 4.350 0.016 0.000 0.293 302 T C -0.032 174.732 174.700 0.107 0.000 0.964 302 T CA -0.481 61.694 62.100 0.126 0.000 1.085 302 T CB 0.365 69.292 68.868 0.098 0.000 0.921 302 T HN 0.282 nan 8.240 nan 0.000 0.502 303 L N 2.957 124.228 121.223 0.081 0.000 2.329 303 L HA 0.480 4.830 4.340 0.016 0.000 0.279 303 L C 0.049 176.946 176.870 0.046 0.000 1.014 303 L CA -1.359 53.507 54.840 0.043 0.000 0.814 303 L CB 1.582 43.658 42.059 0.028 0.000 1.257 303 L HN 0.340 nan 8.230 nan 0.000 0.424 304 V N 2.781 122.682 119.914 -0.022 0.000 2.540 304 V HA -0.033 4.097 4.120 0.016 0.000 0.297 304 V C 1.151 177.283 176.094 0.063 0.000 1.024 304 V CA 1.186 63.431 62.300 -0.091 0.000 1.105 304 V CB 0.746 32.419 31.823 -0.250 0.000 0.938 304 V HN 1.173 nan 8.190 nan 0.000 0.482 305 S N 2.401 118.311 115.700 0.349 0.000 2.857 305 S HA -0.202 4.277 4.470 0.016 0.000 0.268 305 S C 1.395 176.058 174.600 0.105 0.000 1.297 305 S CA 1.232 59.574 58.200 0.235 0.000 1.280 305 S CB -1.779 61.471 63.200 0.084 0.000 1.562 305 S HN 2.790 nan 8.310 nan 0.000 0.661 306 G N -0.411 108.444 108.800 0.092 0.000 2.194 306 G HA2 0.356 4.326 3.960 0.016 0.000 0.236 306 G HA3 0.356 4.326 3.960 0.016 0.000 0.236 306 G C 0.950 175.863 174.900 0.023 0.000 0.987 306 G CA 0.620 45.748 45.100 0.048 0.000 0.635 306 G HN 2.537 nan 8.290 nan 0.000 0.520 307 G N -2.298 106.506 108.800 0.006 0.000 2.399 307 G HA2 0.655 4.625 3.960 0.016 0.000 0.256 307 G HA3 0.655 4.625 3.960 0.016 0.000 0.256 307 G C -0.776 174.101 174.900 -0.037 0.000 1.236 307 G CA 0.917 46.010 45.100 -0.010 0.000 0.914 307 G HN 1.572 nan 8.290 nan 0.000 0.482 308 T N -0.997 113.532 114.554 -0.042 0.000 2.916 308 T HA 0.580 4.940 4.350 0.016 0.000 0.305 308 T C -0.962 173.712 174.700 -0.042 0.000 1.119 308 T CA -0.180 61.883 62.100 -0.061 0.000 1.008 308 T CB 1.960 70.787 68.868 -0.069 0.000 1.129 308 T HN 0.269 nan 8.240 nan 0.000 0.480 309 D N 1.908 122.283 120.400 -0.042 0.000 2.407 309 D HA 0.168 4.818 4.640 0.016 0.000 0.208 309 D C 0.694 177.020 176.300 0.043 0.000 1.083 309 D CA 0.264 54.256 54.000 -0.012 0.000 0.844 309 D CB 0.555 41.339 40.800 -0.028 0.000 0.967 309 D HN 0.676 nan 8.370 nan 0.000 0.506 310 N N -0.521 118.213 118.700 0.057 0.000 3.364 310 N HA -0.031 4.719 4.740 0.016 0.000 0.337 310 N C 1.000 176.586 175.510 0.128 0.000 1.448 310 N CA -0.214 52.930 53.050 0.157 0.000 0.645 310 N CB -0.370 38.294 38.487 0.295 0.000 1.938 310 N HN -0.126 nan 8.380 nan 0.000 0.541 311 H N -1.008 118.079 119.070 0.029 0.000 2.551 311 H HA 0.410 4.977 4.556 0.018 0.000 0.271 311 H C -0.073 175.263 175.328 0.014 0.000 0.984 311 H CA -0.411 55.644 56.048 0.011 0.000 1.164 311 H CB 0.165 29.945 29.762 0.029 0.000 1.437 311 H HN 0.353 nan 8.280 nan 0.000 0.550 312 L N 1.330 122.224 121.223 -0.548 0.000 2.341 312 L HA 0.519 4.869 4.340 0.016 0.000 0.267 312 L C -1.614 175.112 176.870 -0.240 0.000 1.009 312 L CA -1.394 53.151 54.840 -0.492 0.000 0.819 312 L CB 2.072 43.692 42.059 -0.732 0.000 1.323 312 L HN 0.195 nan 8.230 nan 0.000 0.425 313 L N 2.061 123.177 121.223 -0.177 0.000 2.506 313 L HA 0.606 4.955 4.340 0.016 0.000 0.257 313 L C -1.930 174.871 176.870 -0.114 0.000 0.964 313 L CA -0.580 54.185 54.840 -0.124 0.000 0.836 313 L CB 1.821 43.826 42.059 -0.091 0.000 1.384 313 L HN 0.447 nan 8.230 nan 0.000 0.410 314 L N 2.871 124.035 121.223 -0.098 0.000 2.325 314 L HA 0.661 5.011 4.340 0.016 0.000 0.281 314 L C -0.843 175.977 176.870 -0.083 0.000 1.004 314 L CA -0.977 53.807 54.840 -0.094 0.000 0.823 314 L CB 2.155 44.159 42.059 -0.092 0.000 1.236 314 L HN 0.553 nan 8.230 nan 0.000 0.415 315 V N 2.435 122.292 119.914 -0.095 0.000 2.406 315 V HA 0.121 4.251 4.120 0.016 0.000 0.272 315 V C 0.050 176.119 176.094 -0.042 0.000 1.043 315 V CA -0.567 61.685 62.300 -0.080 0.000 0.915 315 V CB 1.457 33.175 31.823 -0.175 0.000 0.988 315 V HN 0.594 nan 8.190 nan 0.000 0.466 316 D N 4.787 125.185 120.400 -0.003 0.000 2.352 316 D HA 0.160 4.810 4.640 0.016 0.000 0.245 316 D C 0.648 176.982 176.300 0.056 0.000 1.224 316 D CA -0.003 54.004 54.000 0.011 0.000 0.879 316 D CB 1.172 41.981 40.800 0.015 0.000 1.057 316 D HN 0.482 nan 8.370 nan 0.000 0.491 317 L N 3.834 125.083 121.223 0.044 0.000 2.612 317 L HA 0.138 4.487 4.340 0.016 0.000 0.230 317 L C 2.352 179.265 176.870 0.070 0.000 1.140 317 L CA -0.129 54.757 54.840 0.078 0.000 0.896 317 L CB 0.038 42.125 42.059 0.047 0.000 1.065 317 L HN 0.284 nan 8.230 nan 0.000 0.447 318 R N 0.609 121.141 120.500 0.054 0.000 2.080 318 R HA -0.166 4.184 4.340 0.016 0.000 0.236 318 R C -0.290 176.036 176.300 0.044 0.000 1.137 318 R CA 1.584 57.711 56.100 0.044 0.000 0.943 318 R CB -1.502 28.822 30.300 0.039 0.000 0.846 318 R HN 0.280 nan 8.270 nan 0.000 0.431 319 P HA -0.192 nan 4.420 nan 0.000 0.216 319 P C 0.423 177.738 177.300 0.026 0.000 1.154 319 P CA 1.382 64.502 63.100 0.033 0.000 0.865 319 P CB -0.040 31.682 31.700 0.036 0.000 0.789 320 Q N -0.619 119.209 119.800 0.047 0.000 2.225 320 Q HA 0.068 4.417 4.340 0.016 0.000 0.222 320 Q C -0.057 175.970 176.000 0.044 0.000 0.887 320 Q CA 0.061 55.887 55.803 0.039 0.000 0.958 320 Q CB -0.458 28.317 28.738 0.062 0.000 1.058 320 Q HN 0.341 nan 8.270 nan 0.000 0.459 321 Q N 0.307 120.129 119.800 0.037 0.000 2.423 321 Q HA -0.188 4.162 4.340 0.016 0.000 0.332 321 Q C -0.816 175.205 176.000 0.035 0.000 1.355 321 Q CA 0.820 56.641 55.803 0.031 0.000 0.947 321 Q CB -2.061 26.690 28.738 0.022 0.000 1.189 321 Q HN 0.472 nan 8.270 nan 0.000 0.418 322 L N -0.672 120.576 121.223 0.041 0.000 2.393 322 L HA 0.540 4.889 4.340 0.016 0.000 0.260 322 L C 0.768 177.653 176.870 0.025 0.000 1.002 322 L CA -0.799 54.062 54.840 0.035 0.000 0.818 322 L CB 2.008 44.093 42.059 0.045 0.000 1.369 322 L HN 0.192 nan 8.230 nan 0.000 0.412 323 T N -2.260 112.303 114.554 0.015 0.000 2.874 323 T HA 0.316 4.676 4.350 0.016 0.000 0.281 323 T C 1.180 175.874 174.700 -0.011 0.000 0.994 323 T CA -0.025 62.078 62.100 0.005 0.000 1.015 323 T CB 1.567 70.438 68.868 0.005 0.000 1.028 323 T HN 0.694 nan 8.240 nan 0.000 0.523 324 G N 0.154 108.940 108.800 -0.025 0.000 2.422 324 G HA2 -0.195 3.775 3.960 0.016 0.000 0.218 324 G HA3 -0.195 3.775 3.960 0.016 0.000 0.218 324 G C 1.383 176.244 174.900 -0.066 0.000 1.146 324 G CA 0.948 46.019 45.100 -0.048 0.000 0.769 324 G HN 0.869 nan 8.290 nan 0.000 0.547 325 K N -0.045 120.313 120.400 -0.071 0.000 2.057 325 K HA -0.084 4.246 4.320 0.016 0.000 0.207 325 K C 2.514 179.081 176.600 -0.055 0.000 1.049 325 K CA 1.784 58.015 56.287 -0.093 0.000 0.931 325 K CB -0.304 32.139 32.500 -0.095 0.000 0.714 325 K HN 0.273 nan 8.250 nan 0.000 0.440 326 T N 0.760 115.298 114.554 -0.027 0.000 2.737 326 T HA -0.092 4.268 4.350 0.016 0.000 0.265 326 T C 1.944 176.637 174.700 -0.013 0.000 1.038 326 T CA 1.248 63.341 62.100 -0.011 0.000 1.144 326 T CB -0.427 68.443 68.868 0.004 0.000 0.866 326 T HN 0.410 nan 8.240 nan 0.000 0.434 327 A N 1.594 124.405 122.820 -0.016 0.000 1.892 327 A HA -0.228 4.102 4.320 0.016 0.000 0.218 327 A C 2.252 179.818 177.584 -0.031 0.000 1.188 327 A CA 2.109 54.135 52.037 -0.018 0.000 0.631 327 A CB -0.789 18.192 19.000 -0.032 0.000 0.822 327 A HN 0.607 nan 8.150 nan 0.000 0.447 328 E N -0.237 119.935 120.200 -0.047 0.000 2.038 328 E HA -0.270 4.090 4.350 0.016 0.000 0.195 328 E C 2.058 178.637 176.600 -0.036 0.000 1.000 328 E CA 1.786 58.156 56.400 -0.051 0.000 0.803 328 E CB -0.130 29.525 29.700 -0.075 0.000 0.750 328 E HN 0.628 nan 8.360 nan 0.000 0.448 329 K N 0.072 120.453 120.400 -0.033 0.000 2.032 329 K HA -0.141 4.189 4.320 0.016 0.000 0.209 329 K C 2.136 178.732 176.600 -0.007 0.000 1.048 329 K CA 1.300 57.576 56.287 -0.018 0.000 0.927 329 K CB -0.325 32.168 32.500 -0.013 0.000 0.712 329 K HN 0.074 nan 8.250 nan 0.000 0.441 330 V N 1.307 121.219 119.914 -0.004 0.000 2.295 330 V HA -0.211 3.919 4.120 0.016 0.000 0.246 330 V C 1.836 177.933 176.094 0.005 0.000 1.049 330 V CA 1.598 63.901 62.300 0.005 0.000 1.024 330 V CB -0.206 31.624 31.823 0.013 0.000 0.648 330 V HN 0.289 nan 8.190 nan 0.000 0.447 331 L N -0.049 121.173 121.223 -0.002 0.000 2.127 331 L HA -0.182 4.167 4.340 0.016 0.000 0.211 331 L C 2.491 179.361 176.870 -0.001 0.000 1.089 331 L CA 2.045 56.883 54.840 -0.003 0.000 0.757 331 L CB -0.763 41.286 42.059 -0.017 0.000 0.899 331 L HN 0.410 nan 8.230 nan 0.000 0.434 332 D N -0.078 120.319 120.400 -0.004 0.000 2.178 332 D HA -0.168 4.482 4.640 0.016 0.000 0.202 332 D C 1.968 178.271 176.300 0.006 0.000 0.974 332 D CA 0.996 54.996 54.000 -0.000 0.000 0.841 332 D CB 0.162 40.959 40.800 -0.004 0.000 0.953 332 D HN 0.470 nan 8.370 nan 0.000 0.478 333 E N 0.120 120.324 120.200 0.006 0.000 2.153 333 E HA -0.132 4.228 4.350 0.016 0.000 0.194 333 E C 2.104 178.712 176.600 0.013 0.000 0.988 333 E CA 0.819 57.225 56.400 0.010 0.000 0.811 333 E CB 0.243 29.949 29.700 0.010 0.000 0.746 333 E HN 0.244 nan 8.360 nan 0.000 0.466 334 V N -3.497 116.425 119.914 0.014 0.000 3.647 334 V HA 0.424 4.554 4.120 0.016 0.000 0.279 334 V C 1.061 177.166 176.094 0.019 0.000 1.314 334 V CA 0.451 62.761 62.300 0.017 0.000 1.125 334 V CB 0.208 32.043 31.823 0.020 0.000 0.907 334 V HN 0.247 nan 8.190 nan 0.000 0.434 335 G N 0.791 109.601 108.800 0.017 0.000 2.141 335 G HA2 -0.167 3.803 3.960 0.016 0.000 0.195 335 G HA3 -0.167 3.803 3.960 0.016 0.000 0.195 335 G C -0.299 174.614 174.900 0.022 0.000 1.012 335 G CA 0.094 45.206 45.100 0.019 0.000 0.696 335 G HN 0.570 nan 8.290 nan 0.000 0.508 336 I N 2.135 122.716 120.570 0.018 0.000 2.390 336 I HA 0.307 4.486 4.170 0.016 0.000 0.283 336 I C 0.094 176.213 176.117 0.003 0.000 1.016 336 I CA -0.559 60.750 61.300 0.016 0.000 1.151 336 I CB 1.710 39.719 38.000 0.014 0.000 1.293 336 I HN 0.040 nan 8.210 nan 0.000 0.458 337 T N 6.461 121.018 114.554 0.006 0.000 2.727 337 T HA 0.440 4.800 4.350 0.016 0.000 0.298 337 T C 0.253 174.944 174.700 -0.015 0.000 0.942 337 T CA -0.470 61.628 62.100 -0.003 0.000 0.997 337 T CB 0.867 69.740 68.868 0.008 0.000 0.917 337 T HN 0.427 nan 8.240 nan 0.000 0.487 338 V N 1.005 120.902 119.914 -0.028 0.000 3.165 338 V HA 0.807 4.937 4.120 0.016 0.000 0.307 338 V C -1.073 174.996 176.094 -0.042 0.000 1.281 338 V CA -1.321 60.956 62.300 -0.038 0.000 1.056 338 V CB 2.238 34.028 31.823 -0.056 0.000 1.178 338 V HN 0.868 nan 8.190 nan 0.000 0.475 339 N N -0.170 118.501 118.700 -0.049 0.000 2.287 339 N HA 0.302 5.051 4.740 0.016 0.000 0.289 339 N C -0.985 174.482 175.510 -0.073 0.000 1.066 339 N CA -0.734 52.281 53.050 -0.058 0.000 0.841 339 N CB 2.413 40.877 38.487 -0.039 0.000 1.599 339 N HN 1.003 nan 8.380 nan 0.000 0.476 340 K N 1.482 121.823 120.400 -0.097 0.000 2.469 340 K HA 0.098 4.428 4.320 0.016 0.000 0.274 340 K C -0.937 175.613 176.600 -0.083 0.000 0.983 340 K CA 0.043 56.270 56.287 -0.101 0.000 0.974 340 K CB 0.241 32.655 32.500 -0.144 0.000 0.913 340 K HN 0.612 nan 8.250 nan 0.000 0.493 341 N N 0.629 119.289 118.700 -0.068 0.000 2.324 341 N HA 0.125 4.875 4.740 0.016 0.000 0.285 341 N C -1.498 173.985 175.510 -0.046 0.000 1.076 341 N CA -0.468 52.550 53.050 -0.054 0.000 0.864 341 N CB 1.914 40.370 38.487 -0.052 0.000 1.632 341 N HN 0.778 nan 8.380 nan 0.000 0.478 342 T N 0.052 114.585 114.554 -0.035 0.000 2.795 342 T HA 0.435 4.794 4.350 0.016 0.000 0.314 342 T C 0.629 175.310 174.700 -0.032 0.000 1.069 342 T CA -0.305 61.780 62.100 -0.025 0.000 1.071 342 T CB 0.082 68.940 68.868 -0.017 0.000 0.988 342 T HN 0.457 nan 8.240 nan 0.000 0.543 343 I N -2.679 117.873 120.570 -0.030 0.000 2.892 343 I HA 0.676 4.856 4.170 0.016 0.000 0.306 343 I C -3.125 172.962 176.117 -0.051 0.000 1.078 343 I CA -3.770 57.495 61.300 -0.058 0.000 1.032 343 I CB 2.009 39.965 38.000 -0.073 0.000 1.229 343 I HN 0.338 nan 8.210 nan 0.000 0.435 344 P HA 0.025 nan 4.420 nan 0.000 0.264 344 P C -1.239 176.046 177.300 -0.025 0.000 1.183 344 P CA 0.796 63.769 63.100 -0.212 0.000 0.763 344 P CB -0.205 31.289 31.700 -0.343 0.000 0.807 345 Y N -0.975 119.324 120.300 -0.002 0.000 3.389 345 Y HA -0.254 4.306 4.550 0.017 0.000 0.213 345 Y C 0.734 176.649 175.900 0.025 0.000 1.272 345 Y CA 0.280 58.403 58.100 0.039 0.000 1.444 345 Y CB -2.074 36.392 38.460 0.010 0.000 1.445 345 Y HN 0.382 nan 8.280 nan 0.000 0.583 346 D N 1.759 122.221 120.400 0.103 0.000 2.390 346 D HA 0.104 4.754 4.640 0.016 0.000 0.249 346 D C -0.819 175.524 176.300 0.071 0.000 1.144 346 D CA -1.465 52.576 54.000 0.069 0.000 0.880 346 D CB 1.141 41.960 40.800 0.032 0.000 1.182 346 D HN 0.138 nan 8.370 nan 0.000 0.451 347 P HA 0.033 nan 4.420 nan 0.000 0.241 347 P C -0.117 177.208 177.300 0.042 0.000 1.191 347 P CA 0.432 63.565 63.100 0.054 0.000 0.771 347 P CB 0.746 32.475 31.700 0.049 0.000 0.929 348 E N 0.295 120.517 120.200 0.037 0.000 2.222 348 E HA 0.301 4.661 4.350 0.016 0.000 0.267 348 E C 0.204 176.824 176.600 0.033 0.000 0.963 348 E CA -0.538 55.883 56.400 0.034 0.000 0.837 348 E CB 1.734 31.452 29.700 0.029 0.000 1.183 348 E HN 0.020 nan 8.360 nan 0.000 0.403 349 S N 0.533 116.257 115.700 0.041 0.000 2.632 349 S HA 0.234 4.713 4.470 0.016 0.000 0.267 349 S C -1.931 172.704 174.600 0.058 0.000 1.276 349 S CA -1.090 57.137 58.200 0.045 0.000 0.998 349 S CB 1.014 64.244 63.200 0.050 0.000 0.953 349 S HN 0.108 nan 8.310 nan 0.000 0.547 350 P HA 0.022 nan 4.420 nan 0.000 0.234 350 P C 0.196 177.568 177.300 0.120 0.000 1.162 350 P CA 0.929 64.065 63.100 0.060 0.000 0.759 350 P CB -0.141 31.584 31.700 0.042 0.000 0.813 351 F N -1.949 117.992 119.950 -0.015 0.000 2.682 351 F HA 0.110 4.646 4.527 0.016 0.000 0.308 351 F C 1.443 177.239 175.800 -0.006 0.000 1.093 351 F CA 0.148 58.142 58.000 -0.011 0.000 1.244 351 F CB 0.572 39.566 39.000 -0.010 0.000 1.052 351 F HN -0.322 nan 8.300 nan 0.000 0.573 352 V N -1.026 118.936 119.914 0.080 0.000 2.735 352 V HA 0.127 4.257 4.120 0.016 0.000 0.234 352 V C 0.802 176.885 176.094 -0.019 0.000 1.121 352 V CA 0.954 63.271 62.300 0.029 0.000 1.160 352 V CB -0.338 31.521 31.823 0.060 0.000 0.908 352 V HN 0.397 nan 8.190 nan 0.000 0.495 353 T N -0.046 114.507 114.554 -0.001 0.000 0.541 353 T HA -0.227 4.132 4.350 0.016 0.000 0.774 353 T C 0.054 174.749 174.700 -0.008 0.000 0.992 353 T CA 0.344 62.438 62.100 -0.010 0.000 4.077 353 T CB -1.457 67.391 68.868 -0.033 0.000 2.303 353 T HN 0.671 nan 8.240 nan 0.000 0.398 354 S N 1.040 116.736 115.700 -0.007 0.000 2.711 354 S HA 0.663 5.143 4.470 0.016 0.000 0.247 354 S C 0.591 175.184 174.600 -0.011 0.000 1.079 354 S CA -0.205 57.995 58.200 -0.000 0.000 1.050 354 S CB 0.745 63.952 63.200 0.013 0.000 0.885 354 S HN 1.475 nan 8.310 nan 0.000 0.498 355 G N 1.602 110.385 108.800 -0.029 0.000 2.601 355 G HA2 0.638 4.608 3.960 0.016 0.000 0.291 355 G HA3 0.638 4.608 3.960 0.016 0.000 0.291 355 G C -1.570 173.293 174.900 -0.062 0.000 1.456 355 G CA -0.878 44.196 45.100 -0.044 0.000 0.804 355 G HN 0.354 nan 8.290 nan 0.000 0.499 356 I N -1.809 118.713 120.570 -0.081 0.000 2.608 356 I HA 0.790 4.970 4.170 0.016 0.000 0.295 356 I C -0.489 175.571 176.117 -0.095 0.000 1.049 356 I CA -1.234 60.011 61.300 -0.092 0.000 1.063 356 I CB 2.571 40.504 38.000 -0.111 0.000 1.248 356 I HN 0.510 nan 8.210 nan 0.000 0.424 357 R N 5.388 125.839 120.500 -0.081 0.000 2.393 357 R HA 0.782 5.132 4.340 0.016 0.000 0.310 357 R C -1.672 174.582 176.300 -0.076 0.000 0.968 357 R CA -0.591 55.461 56.100 -0.081 0.000 0.867 357 R CB 1.643 31.904 30.300 -0.066 0.000 1.124 357 R HN 0.813 nan 8.270 nan 0.000 0.450 358 I N 2.548 123.065 120.570 -0.089 0.000 2.582 358 I HA 0.481 4.661 4.170 0.016 0.000 0.292 358 I C -0.116 175.953 176.117 -0.080 0.000 1.066 358 I CA -0.749 60.505 61.300 -0.076 0.000 1.053 358 I CB 2.471 40.420 38.000 -0.086 0.000 1.241 358 I HN 0.790 nan 8.210 nan 0.000 0.421 359 G N 1.382 110.156 108.800 -0.044 0.000 2.612 359 G HA2 0.489 4.459 3.960 0.016 0.000 0.298 359 G HA3 0.489 4.459 3.960 0.016 0.000 0.298 359 G C 0.044 174.950 174.900 0.009 0.000 1.336 359 G CA -0.314 44.772 45.100 -0.024 0.000 0.953 359 G HN 0.579 nan 8.290 nan 0.000 0.482 360 T N -1.717 112.855 114.554 0.029 0.000 3.092 360 T HA 0.400 4.760 4.350 0.016 0.000 0.258 360 T C 2.081 176.800 174.700 0.031 0.000 1.031 360 T CA 1.083 63.198 62.100 0.025 0.000 0.925 360 T CB 0.725 69.603 68.868 0.017 0.000 1.036 360 T HN 0.722 nan 8.240 nan 0.000 0.544 361 A N 2.213 125.072 122.820 0.065 0.000 1.859 361 A HA 0.189 4.519 4.320 0.016 0.000 0.217 361 A C 2.742 180.397 177.584 0.118 0.000 1.198 361 A CA 1.933 54.025 52.037 0.092 0.000 0.629 361 A CB -1.464 17.606 19.000 0.115 0.000 0.830 361 A HN 0.746 nan 8.150 nan 0.000 0.446 362 A N -0.351 122.453 122.820 -0.027 0.000 1.930 362 A HA 0.032 4.361 4.320 0.016 0.000 0.217 362 A C 2.313 179.959 177.584 0.102 0.000 1.175 362 A CA 2.216 54.166 52.037 -0.145 0.000 0.627 362 A CB -1.190 17.417 19.000 -0.654 0.000 0.815 362 A HN 1.197 nan 8.150 nan 0.000 0.443 363 V N -2.891 117.022 119.914 -0.001 0.000 2.548 363 V HA -0.120 4.010 4.120 0.016 0.000 0.249 363 V C 2.110 178.177 176.094 -0.045 0.000 1.055 363 V CA 2.479 64.671 62.300 -0.179 0.000 1.065 363 V CB -1.690 29.939 31.823 -0.325 0.000 0.681 363 V HN 0.395 nan 8.190 nan 0.000 0.462 364 T N 0.660 115.272 114.554 0.097 0.000 2.777 364 T HA -0.141 4.218 4.350 0.016 0.000 0.266 364 T C 1.950 176.827 174.700 0.296 0.000 1.040 364 T CA 2.170 64.376 62.100 0.178 0.000 1.141 364 T CB -0.630 68.283 68.868 0.075 0.000 0.868 364 T HN 0.630 nan 8.240 nan 0.000 0.444 365 T N 2.404 117.178 114.554 0.367 0.000 2.720 365 T HA -0.157 4.203 4.350 0.016 0.000 0.268 365 T C 1.876 176.683 174.700 0.180 0.000 1.037 365 T CA 1.366 63.624 62.100 0.264 0.000 1.144 365 T CB -0.250 68.762 68.868 0.240 0.000 0.864 365 T HN 0.584 nan 8.240 nan 0.000 0.444 366 R N 0.998 121.589 120.500 0.153 0.000 2.319 366 R HA 0.318 4.668 4.340 0.016 0.000 0.204 366 R C 1.437 177.819 176.300 0.137 0.000 0.954 366 R CA 0.710 56.840 56.100 0.051 0.000 1.066 366 R CB -0.165 30.067 30.300 -0.114 0.000 0.991 366 R HN 0.354 nan 8.270 nan 0.000 0.486 367 G N 0.348 109.266 108.800 0.197 0.000 2.157 367 G HA2 -0.261 3.708 3.960 0.016 0.000 0.239 367 G HA3 -0.261 3.708 3.960 0.016 0.000 0.239 367 G C 0.001 175.113 174.900 0.353 0.000 0.982 367 G CA -0.293 44.953 45.100 0.242 0.000 0.650 367 G HN 0.330 nan 8.290 nan 0.000 0.527 368 F N 0.845 120.837 119.950 0.071 0.000 2.506 368 F HA 0.447 4.984 4.527 0.017 0.000 0.351 368 F C 1.482 177.306 175.800 0.039 0.000 1.136 368 F CA 0.139 58.168 58.000 0.048 0.000 1.298 368 F CB 0.990 40.019 39.000 0.048 0.000 1.145 368 F HN 0.227 nan 8.300 nan 0.000 0.593 369 G N 1.538 110.431 108.800 0.156 0.000 3.251 369 G HA2 0.402 4.372 3.960 0.016 0.000 0.248 369 G HA3 0.402 4.372 3.960 0.016 0.000 0.248 369 G C 0.493 175.426 174.900 0.054 0.000 1.320 369 G CA -0.851 44.301 45.100 0.087 0.000 0.982 369 G HN 0.596 nan 8.290 nan 0.000 0.575 370 L N -0.514 120.727 121.223 0.030 0.000 2.051 370 L HA -0.169 4.181 4.340 0.016 0.000 0.214 370 L C 2.776 179.650 176.870 0.006 0.000 1.076 370 L CA 1.712 56.563 54.840 0.019 0.000 0.758 370 L CB -0.289 41.776 42.059 0.011 0.000 0.890 370 L HN 0.527 nan 8.230 nan 0.000 0.433 371 E N -0.345 119.848 120.200 -0.012 0.000 2.208 371 E HA -0.172 4.187 4.350 0.016 0.000 0.193 371 E C 2.048 178.615 176.600 -0.054 0.000 0.988 371 E CA 0.678 57.060 56.400 -0.030 0.000 0.828 371 E CB 0.033 29.709 29.700 -0.039 0.000 0.763 371 E HN 0.373 nan 8.360 nan 0.000 0.478 372 E N -0.265 119.884 120.200 -0.085 0.000 2.152 372 E HA -0.064 4.296 4.350 0.016 0.000 0.192 372 E C 1.661 178.258 176.600 -0.006 0.000 0.983 372 E CA 0.768 57.080 56.400 -0.147 0.000 0.818 372 E CB -0.005 29.470 29.700 -0.376 0.000 0.758 372 E HN 0.207 nan 8.360 nan 0.000 0.467 373 M N 0.634 120.258 119.600 0.040 0.000 2.175 373 M HA -0.103 4.387 4.480 0.016 0.000 0.264 373 M C 1.108 177.430 176.300 0.037 0.000 1.063 373 M CA 1.242 56.578 55.300 0.060 0.000 1.119 373 M CB -0.724 31.909 32.600 0.055 0.000 1.377 373 M HN 0.037 nan 8.290 nan 0.000 0.415 374 D N 0.330 120.742 120.400 0.019 0.000 2.117 374 D HA -0.164 4.485 4.640 0.016 0.000 0.197 374 D C 1.957 178.268 176.300 0.018 0.000 0.987 374 D CA 1.237 55.247 54.000 0.018 0.000 0.829 374 D CB -0.188 40.616 40.800 0.007 0.000 0.961 374 D HN 0.354 nan 8.370 nan 0.000 0.460 375 E N 0.835 121.036 120.200 0.002 0.000 2.031 375 E HA -0.124 4.236 4.350 0.016 0.000 0.193 375 E C 2.169 178.785 176.600 0.026 0.000 0.994 375 E CA 0.826 57.227 56.400 0.000 0.000 0.800 375 E CB -0.422 29.256 29.700 -0.035 0.000 0.752 375 E HN 0.255 nan 8.360 nan 0.000 0.447 376 I N 0.539 121.134 120.570 0.042 0.000 2.151 376 I HA -0.348 3.832 4.170 0.016 0.000 0.243 376 I C 2.392 178.541 176.117 0.053 0.000 1.080 376 I CA 1.382 62.719 61.300 0.062 0.000 1.339 376 I CB -0.491 37.564 38.000 0.092 0.000 1.039 376 I HN 0.237 nan 8.210 nan 0.000 0.409 377 A N 0.449 123.303 122.820 0.056 0.000 1.969 377 A HA -0.076 4.254 4.320 0.016 0.000 0.218 377 A C 2.518 180.170 177.584 0.113 0.000 1.169 377 A CA 1.631 53.717 52.037 0.081 0.000 0.635 377 A CB -0.669 18.383 19.000 0.086 0.000 0.810 377 A HN 0.450 nan 8.150 nan 0.000 0.445 378 A N 0.252 123.117 122.820 0.076 0.000 1.898 378 A HA -0.050 4.280 4.320 0.016 0.000 0.216 378 A C 2.069 179.696 177.584 0.071 0.000 1.181 378 A CA 1.440 53.517 52.037 0.067 0.000 0.620 378 A CB -0.584 18.438 19.000 0.038 0.000 0.819 378 A HN 0.494 nan 8.150 nan 0.000 0.442 379 I N -0.502 120.104 120.570 0.060 0.000 2.286 379 I HA -0.233 3.947 4.170 0.016 0.000 0.248 379 I C 2.224 178.385 176.117 0.073 0.000 1.115 379 I CA 1.226 62.560 61.300 0.055 0.000 1.392 379 I CB -0.377 37.649 38.000 0.045 0.000 1.065 379 I HN 0.285 nan 8.210 nan 0.000 0.418 380 I N 0.799 121.421 120.570 0.086 0.000 2.353 380 I HA -0.137 4.043 4.170 0.016 0.000 0.248 380 I C 2.654 178.924 176.117 0.254 0.000 1.119 380 I CA 1.317 62.673 61.300 0.094 0.000 1.417 380 I CB -0.611 37.378 38.000 -0.019 0.000 1.078 380 I HN 0.220 nan 8.210 nan 0.000 0.421 381 G N 1.074 110.064 108.800 0.318 0.000 2.404 381 G HA2 -0.252 3.717 3.960 0.016 0.000 0.215 381 G HA3 -0.252 3.717 3.960 0.016 0.000 0.215 381 G C 1.611 176.594 174.900 0.138 0.000 1.174 381 G CA 0.521 45.798 45.100 0.295 0.000 0.780 381 G HN 0.235 nan 8.290 nan 0.000 0.537 382 L N 0.976 122.256 121.223 0.095 0.000 1.997 382 L HA -0.128 4.221 4.340 0.016 0.000 0.216 382 L C 2.916 179.824 176.870 0.063 0.000 1.074 382 L CA 1.849 56.724 54.840 0.058 0.000 0.763 382 L CB -0.798 41.288 42.059 0.045 0.000 0.890 382 L HN 0.109 nan 8.230 nan 0.000 0.434 383 V N -0.351 119.611 119.914 0.080 0.000 2.244 383 V HA -0.281 3.849 4.120 0.016 0.000 0.244 383 V C 2.494 178.641 176.094 0.089 0.000 1.042 383 V CA 2.022 64.364 62.300 0.070 0.000 1.006 383 V CB -0.623 31.235 31.823 0.058 0.000 0.641 383 V HN 0.459 nan 8.190 nan 0.000 0.446 384 L N -0.552 120.762 121.223 0.152 0.000 2.549 384 L HA -0.063 4.286 4.340 0.016 0.000 0.229 384 L C 1.974 178.920 176.870 0.128 0.000 1.158 384 L CA 1.170 56.113 54.840 0.172 0.000 0.842 384 L CB -0.428 41.812 42.059 0.302 0.000 0.952 384 L HN 0.329 nan 8.230 nan 0.000 0.452 385 K N -0.175 120.273 120.400 0.080 0.000 2.358 385 K HA 0.148 4.478 4.320 0.016 0.000 0.200 385 K C -0.184 176.425 176.600 0.014 0.000 1.030 385 K CA 0.027 56.323 56.287 0.016 0.000 1.097 385 K CB 0.424 32.897 32.500 -0.044 0.000 0.862 385 K HN 0.190 nan 8.250 nan 0.000 0.534 386 N N 0.108 118.825 118.700 0.029 0.000 2.664 386 N HA 0.043 4.793 4.740 0.016 0.000 0.287 386 N C 0.205 175.731 175.510 0.025 0.000 1.869 386 N CA -0.070 52.993 53.050 0.021 0.000 0.832 386 N CB 1.457 39.954 38.487 0.017 0.000 1.293 386 N HN -0.200 nan 8.380 nan 0.000 0.498 387 V N -0.728 119.203 119.914 0.027 0.000 2.548 387 V HA -0.023 4.107 4.120 0.016 0.000 0.249 387 V C 2.199 178.304 176.094 0.020 0.000 1.055 387 V CA 2.102 64.418 62.300 0.027 0.000 1.065 387 V CB -0.368 31.472 31.823 0.029 0.000 0.681 387 V HN 0.597 nan 8.190 nan 0.000 0.462 388 G N -1.045 107.765 108.800 0.016 0.000 2.623 388 G HA2 -0.120 3.850 3.960 0.016 0.000 0.214 388 G HA3 -0.120 3.850 3.960 0.016 0.000 0.214 388 G C 1.015 175.922 174.900 0.012 0.000 1.138 388 G CA 0.668 45.776 45.100 0.013 0.000 0.794 388 G HN 0.449 nan 8.290 nan 0.000 0.535 389 S N 0.944 116.651 115.700 0.013 0.000 2.700 389 S HA 0.178 4.658 4.470 0.016 0.000 0.321 389 S C 1.438 176.045 174.600 0.012 0.000 1.161 389 S CA -0.438 57.769 58.200 0.011 0.000 1.078 389 S CB 0.228 63.435 63.200 0.011 0.000 1.302 389 S HN 0.238 nan 8.310 nan 0.000 0.540 390 E N 3.633 123.839 120.200 0.011 0.000 2.171 390 E HA -0.224 4.135 4.350 0.016 0.000 0.197 390 E C 2.063 178.669 176.600 0.011 0.000 0.997 390 E CA 1.571 57.978 56.400 0.011 0.000 0.810 390 E CB -0.081 29.625 29.700 0.010 0.000 0.738 390 E HN 0.958 nan 8.360 nan 0.000 0.467 391 Q N -0.482 119.323 119.800 0.010 0.000 2.167 391 Q HA 0.002 4.351 4.340 0.016 0.000 0.202 391 Q C 2.073 178.080 176.000 0.011 0.000 0.970 391 Q CA 1.391 57.199 55.803 0.009 0.000 0.855 391 Q CB -0.251 28.492 28.738 0.007 0.000 0.911 391 Q HN 0.164 nan 8.270 nan 0.000 0.438 392 A N 1.698 124.525 122.820 0.012 0.000 1.929 392 A HA -0.023 4.306 4.320 0.016 0.000 0.216 392 A C 2.174 179.769 177.584 0.018 0.000 1.176 392 A CA 0.738 52.784 52.037 0.015 0.000 0.628 392 A CB -0.501 18.509 19.000 0.018 0.000 0.816 392 A HN 0.308 nan 8.150 nan 0.000 0.444 393 L N -0.853 120.380 121.223 0.017 0.000 2.027 393 L HA -0.170 4.180 4.340 0.016 0.000 0.206 393 L C 2.632 179.512 176.870 0.016 0.000 1.074 393 L CA 1.744 56.594 54.840 0.018 0.000 0.745 393 L CB -0.528 41.541 42.059 0.016 0.000 0.898 393 L HN 0.416 nan 8.230 nan 0.000 0.433 394 E N 0.625 120.833 120.200 0.014 0.000 2.106 394 E HA -0.257 4.103 4.350 0.016 0.000 0.192 394 E C 2.000 178.608 176.600 0.013 0.000 0.984 394 E CA 1.355 57.763 56.400 0.013 0.000 0.806 394 E CB 0.005 29.711 29.700 0.011 0.000 0.750 394 E HN 0.422 nan 8.360 nan 0.000 0.458 395 E N -0.330 119.877 120.200 0.013 0.000 2.051 395 E HA -0.216 4.144 4.350 0.016 0.000 0.192 395 E C 1.987 178.596 176.600 0.015 0.000 0.991 395 E CA 1.107 57.515 56.400 0.012 0.000 0.799 395 E CB -0.284 29.424 29.700 0.012 0.000 0.748 395 E HN 0.303 nan 8.360 nan 0.000 0.449 396 A N 1.834 124.665 122.820 0.019 0.000 1.884 396 A HA -0.273 4.057 4.320 0.016 0.000 0.219 396 A C 2.201 179.798 177.584 0.021 0.000 1.197 396 A CA 1.996 54.047 52.037 0.022 0.000 0.637 396 A CB -0.726 18.290 19.000 0.026 0.000 0.827 396 A HN 0.261 nan 8.150 nan 0.000 0.450 397 R N -0.764 119.747 120.500 0.019 0.000 2.096 397 R HA -0.221 4.129 4.340 0.016 0.000 0.240 397 R C 2.472 178.782 176.300 0.017 0.000 1.139 397 R CA 1.889 58.000 56.100 0.018 0.000 0.952 397 R CB -0.506 29.803 30.300 0.017 0.000 0.854 397 R HN 0.729 nan 8.270 nan 0.000 0.436 398 Q N 0.107 119.916 119.800 0.015 0.000 2.124 398 Q HA -0.125 4.225 4.340 0.016 0.000 0.202 398 Q C 2.207 178.213 176.000 0.010 0.000 0.977 398 Q CA 1.349 57.159 55.803 0.012 0.000 0.850 398 Q CB -0.046 28.698 28.738 0.009 0.000 0.901 398 Q HN 0.328 nan 8.270 nan 0.000 0.429 399 R N -0.272 120.234 120.500 0.010 0.000 2.092 399 R HA -0.082 4.268 4.340 0.016 0.000 0.231 399 R C 2.325 178.631 176.300 0.010 0.000 1.119 399 R CA 1.048 57.151 56.100 0.005 0.000 0.970 399 R CB -0.248 30.057 30.300 0.008 0.000 0.864 399 R HN 0.070 nan 8.270 nan 0.000 0.440 400 V N 1.096 121.023 119.914 0.022 0.000 2.261 400 V HA -0.266 3.864 4.120 0.016 0.000 0.246 400 V C 2.437 178.548 176.094 0.027 0.000 1.047 400 V CA 2.094 64.415 62.300 0.035 0.000 1.015 400 V CB -0.806 31.039 31.823 0.036 0.000 0.642 400 V HN 0.420 nan 8.190 nan 0.000 0.446 401 A N -0.098 122.734 122.820 0.020 0.000 1.978 401 A HA -0.141 4.189 4.320 0.016 0.000 0.220 401 A C 2.385 179.977 177.584 0.014 0.000 1.170 401 A CA 2.166 54.215 52.037 0.018 0.000 0.636 401 A CB -0.751 18.262 19.000 0.022 0.000 0.810 401 A HN 0.607 nan 8.150 nan 0.000 0.448 402 A N -0.570 122.252 122.820 0.004 0.000 1.930 402 A HA 0.024 4.353 4.320 0.016 0.000 0.217 402 A C 2.149 179.715 177.584 -0.030 0.000 1.175 402 A CA 1.401 53.432 52.037 -0.009 0.000 0.627 402 A CB -0.464 18.526 19.000 -0.017 0.000 0.815 402 A HN 0.470 nan 8.150 nan 0.000 0.443 403 L N -0.441 120.762 121.223 -0.034 0.000 2.109 403 L HA -0.097 4.253 4.340 0.016 0.000 0.207 403 L C 2.690 179.573 176.870 0.023 0.000 1.086 403 L CA 1.735 56.524 54.840 -0.085 0.000 0.760 403 L CB -0.288 41.730 42.059 -0.067 0.000 0.910 403 L HN 0.626 nan 8.230 nan 0.000 0.437 404 T N -4.495 110.090 114.554 0.053 0.000 3.086 404 T HA 0.106 4.466 4.350 0.016 0.000 0.250 404 T C 0.355 175.000 174.700 -0.092 0.000 1.074 404 T CA 0.069 62.153 62.100 -0.026 0.000 0.988 404 T CB 0.126 68.903 68.868 -0.151 0.000 0.988 404 T HN 0.425 nan 8.240 nan 0.000 0.530 405 D N 0.000 120.412 120.400 0.021 0.000 6.856 405 D HA 0.000 4.650 4.640 0.016 0.000 0.175 405 D CA 0.000 54.056 54.000 0.093 0.000 0.868 405 D CB 0.000 40.902 40.800 0.171 0.000 0.688 405 D HN 0.000 nan 8.370 nan 0.000 0.683