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 1u4n_1_A DATA FIRST_RESID 3 DATA SEQUENCE LDPVIQQVLD QLNRMPAPDY KHLSAQQFRS QQSLFPPVKK EPVAEVREFD DATA SEQUENCE MDLPGRTLKV RMYRPEGVEP PYPALVYYHG GGWVVGDLET HDPVCRVLAK DATA SEQUENCE DGRAVVFSVD YRLAPEHKFP AAVEDAYDAL QWIAERAADF HLDPARIAVG DATA SEQUENCE GDSAGGNLAA VTSILAKERG GPALAFQLLI YPSTGYDPAH PPASIEENAE DATA SEQUENCE GYLLTGGMSL WFLDQYLNSL EELTHPWFSP VLYPDLSGLP PAYIATAQYD DATA SEQUENCE PLRDVGKLYA EALNKAGVKV EIENFEDLIH GFAQFYSLSP GATKALVRIA DATA SEQUENCE EKLRDALA 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.868 176.870 -0.004 0.000 1.165 3 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 3 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 4 D N 6.125 126.523 120.400 -0.003 0.000 2.570 4 D HA 0.018 4.657 4.640 -0.002 0.000 0.243 4 D C -1.388 174.910 176.300 -0.004 0.000 1.171 4 D CA -0.487 53.511 54.000 -0.003 0.000 0.879 4 D CB 1.077 41.876 40.800 -0.001 0.000 1.143 4 D HN 0.283 nan 8.370 nan 0.000 0.511 5 P HA -0.270 nan 4.420 nan 0.000 0.217 5 P C 1.537 178.833 177.300 -0.007 0.000 1.162 5 P CA 0.923 64.019 63.100 -0.007 0.000 0.901 5 P CB 0.062 31.758 31.700 -0.007 0.000 0.793 6 V N 0.192 120.104 119.914 -0.004 0.000 2.287 6 V HA -0.236 3.883 4.120 -0.002 0.000 0.248 6 V C 2.757 178.849 176.094 -0.004 0.000 1.053 6 V CA 1.730 64.030 62.300 -0.001 0.000 1.027 6 V CB -1.092 30.736 31.823 0.009 0.000 0.646 6 V HN 0.017 nan 8.190 nan 0.000 0.447 7 I N -0.357 120.211 120.570 -0.004 0.000 2.252 7 I HA -0.264 3.905 4.170 -0.002 0.000 0.245 7 I C 2.649 178.757 176.117 -0.014 0.000 1.102 7 I CA 1.538 62.833 61.300 -0.009 0.000 1.385 7 I CB -0.394 37.602 38.000 -0.007 0.000 1.064 7 I HN 0.341 nan 8.210 nan 0.000 0.414 8 Q N 0.930 120.723 119.800 -0.012 0.000 2.152 8 Q HA -0.280 4.059 4.340 -0.002 0.000 0.206 8 Q C 2.167 178.155 176.000 -0.020 0.000 0.985 8 Q CA 1.781 57.575 55.803 -0.014 0.000 0.863 8 Q CB -0.353 28.378 28.738 -0.012 0.000 0.904 8 Q HN 0.363 nan 8.270 nan 0.000 0.422 9 Q N -0.516 119.271 119.800 -0.022 0.000 2.084 9 Q HA -0.097 4.243 4.340 -0.002 0.000 0.202 9 Q C 2.011 177.985 176.000 -0.042 0.000 0.978 9 Q CA 1.796 57.581 55.803 -0.030 0.000 0.844 9 Q CB -0.137 28.584 28.738 -0.028 0.000 0.898 9 Q HN 0.410 nan 8.270 nan 0.000 0.426 10 V N 1.262 121.152 119.914 -0.039 0.000 2.427 10 V HA -0.255 3.864 4.120 -0.002 0.000 0.248 10 V C 2.594 178.658 176.094 -0.049 0.000 1.051 10 V CA 1.295 63.564 62.300 -0.051 0.000 1.048 10 V CB -0.641 31.157 31.823 -0.041 0.000 0.666 10 V HN 0.271 nan 8.190 nan 0.000 0.456 11 L N -0.148 121.054 121.223 -0.035 0.000 2.046 11 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 11 L C 2.439 179.292 176.870 -0.028 0.000 1.077 11 L CA 1.619 56.442 54.840 -0.028 0.000 0.747 11 L CB -0.851 41.197 42.059 -0.019 0.000 0.896 11 L HN 0.322 nan 8.230 nan 0.000 0.432 12 D N -0.331 120.050 120.400 -0.031 0.000 2.116 12 D HA -0.205 4.434 4.640 -0.002 0.000 0.193 12 D C 2.364 178.642 176.300 -0.038 0.000 0.998 12 D CA 1.071 55.053 54.000 -0.030 0.000 0.836 12 D CB -0.190 40.591 40.800 -0.031 0.000 0.951 12 D HN 0.288 nan 8.370 nan 0.000 0.449 13 Q N -0.106 119.659 119.800 -0.057 0.000 2.124 13 Q HA -0.051 4.288 4.340 -0.002 0.000 0.202 13 Q C 2.569 178.539 176.000 -0.051 0.000 0.977 13 Q CA 0.605 56.363 55.803 -0.074 0.000 0.850 13 Q CB -0.151 28.507 28.738 -0.133 0.000 0.901 13 Q HN 0.414 nan 8.270 nan 0.000 0.429 14 L N 0.007 121.204 121.223 -0.043 0.000 2.072 14 L HA -0.132 4.207 4.340 -0.002 0.000 0.205 14 L C 1.781 178.643 176.870 -0.012 0.000 1.079 14 L CA 1.039 55.863 54.840 -0.027 0.000 0.752 14 L CB -0.620 41.424 42.059 -0.025 0.000 0.906 14 L HN 0.270 nan 8.230 nan 0.000 0.436 15 N N 0.495 119.188 118.700 -0.011 0.000 2.381 15 N HA -0.152 4.587 4.740 -0.002 0.000 0.182 15 N C 1.736 177.244 175.510 -0.003 0.000 1.025 15 N CA 0.556 53.605 53.050 -0.002 0.000 0.888 15 N CB 0.008 38.494 38.487 -0.002 0.000 0.965 15 N HN 0.441 nan 8.380 nan 0.000 0.438 16 R N 1.172 121.666 120.500 -0.009 0.000 2.275 16 R HA 0.081 4.420 4.340 -0.002 0.000 0.199 16 R C 1.022 177.319 176.300 -0.004 0.000 0.989 16 R CA 0.164 56.260 56.100 -0.006 0.000 1.016 16 R CB -0.314 29.980 30.300 -0.010 0.000 0.918 16 R HN 0.261 nan 8.270 nan 0.000 0.473 17 M N 1.196 120.793 119.600 -0.005 0.000 2.247 17 M HA 0.486 4.965 4.480 -0.002 0.000 0.326 17 M C -2.308 173.986 176.300 -0.009 0.000 1.134 17 M CA -2.194 53.103 55.300 -0.005 0.000 1.136 17 M CB 0.091 32.688 32.600 -0.005 0.000 1.454 17 M HN -0.307 nan 8.290 nan 0.000 0.467 18 P HA 0.107 nan 4.420 nan 0.000 0.264 18 P C -0.917 176.364 177.300 -0.031 0.000 1.183 18 P CA 0.154 63.242 63.100 -0.020 0.000 0.763 18 P CB 0.308 31.994 31.700 -0.024 0.000 0.807 19 A N 5.278 128.081 122.820 -0.028 0.000 2.440 19 A HA 0.401 4.720 4.320 -0.002 0.000 0.251 19 A C -1.843 175.669 177.584 -0.120 0.000 1.089 19 A CA -0.899 51.113 52.037 -0.042 0.000 0.779 19 A CB -1.035 17.964 19.000 -0.003 0.000 1.022 19 A HN 0.426 nan 8.150 nan 0.000 0.492 20 P HA 0.179 nan 4.420 nan 0.000 0.272 20 P C -0.714 176.325 177.300 -0.436 0.000 1.223 20 P CA -0.145 62.700 63.100 -0.425 0.000 0.784 20 P CB 0.532 31.782 31.700 -0.751 0.000 0.923 21 D N 1.336 121.585 120.400 -0.252 0.000 2.563 21 D HA 0.037 4.676 4.640 -0.002 0.000 0.222 21 D C 0.241 176.482 176.300 -0.099 0.000 1.145 21 D CA -0.223 53.717 54.000 -0.101 0.000 1.001 21 D CB -0.419 40.398 40.800 0.029 0.000 1.049 21 D HN 0.216 nan 8.370 nan 0.000 0.515 22 Y N 1.542 121.852 120.300 0.015 0.000 2.465 22 Y HA -0.120 4.429 4.550 -0.001 0.000 0.289 22 Y C 2.081 177.934 175.900 -0.078 0.000 1.150 22 Y CA 0.924 59.014 58.100 -0.015 0.000 1.293 22 Y CB -0.080 38.363 38.460 -0.027 0.000 0.977 22 Y HN 0.297 nan 8.280 nan 0.000 0.556 23 K N -0.927 119.464 120.400 -0.014 0.000 2.365 23 K HA -0.066 4.253 4.320 -0.002 0.000 0.199 23 K C -0.113 176.161 176.600 -0.543 0.000 1.045 23 K CA 1.074 57.199 56.287 -0.270 0.000 0.962 23 K CB -0.097 32.191 32.500 -0.355 0.000 0.759 23 K HN 0.484 nan 8.250 nan 0.000 0.469 24 H N -0.530 118.565 119.070 0.041 0.000 2.901 24 H HA 0.200 4.755 4.556 -0.001 0.000 0.227 24 H C -1.515 173.830 175.328 0.030 0.000 1.390 24 H CA -0.466 55.599 56.048 0.028 0.000 1.120 24 H CB 0.523 30.294 29.762 0.014 0.000 2.131 24 H HN -0.104 nan 8.280 nan 0.000 0.549 25 L N 2.347 123.635 121.223 0.108 0.000 2.305 25 L HA 0.492 4.831 4.340 -0.002 0.000 0.284 25 L C 0.239 177.175 176.870 0.110 0.000 1.013 25 L CA -0.542 54.363 54.840 0.110 0.000 0.819 25 L CB 1.111 43.245 42.059 0.124 0.000 1.227 25 L HN 0.293 nan 8.230 nan 0.000 0.417 26 S N 3.550 119.313 115.700 0.105 0.000 2.632 26 S HA 0.576 5.045 4.470 -0.002 0.000 0.267 26 S C 1.284 175.959 174.600 0.125 0.000 1.276 26 S CA -0.101 58.155 58.200 0.093 0.000 0.998 26 S CB 1.401 64.646 63.200 0.076 0.000 0.953 26 S HN 0.876 nan 8.310 nan 0.000 0.547 27 A N 0.862 123.743 122.820 0.102 0.000 1.933 27 A HA -0.117 4.202 4.320 -0.002 0.000 0.218 27 A C 2.221 179.907 177.584 0.169 0.000 1.175 27 A CA 1.524 53.642 52.037 0.135 0.000 0.628 27 A CB -0.993 18.058 19.000 0.085 0.000 0.814 27 A HN 0.871 nan 8.150 nan 0.000 0.444 28 Q N -0.024 119.843 119.800 0.112 0.000 2.124 28 Q HA -0.217 4.122 4.340 -0.002 0.000 0.202 28 Q C 2.034 178.086 176.000 0.087 0.000 0.977 28 Q CA 2.129 57.983 55.803 0.086 0.000 0.850 28 Q CB -0.305 28.466 28.738 0.055 0.000 0.901 28 Q HN 0.817 nan 8.270 nan 0.000 0.429 29 Q N -0.810 119.051 119.800 0.102 0.000 2.046 29 Q HA -0.125 4.214 4.340 -0.002 0.000 0.200 29 Q C 1.955 178.019 176.000 0.107 0.000 0.975 29 Q CA 1.435 57.288 55.803 0.084 0.000 0.836 29 Q CB -0.251 28.536 28.738 0.081 0.000 0.896 29 Q HN 0.337 nan 8.270 nan 0.000 0.428 30 F N 1.617 121.591 119.950 0.041 0.000 2.095 30 F HA -0.204 4.322 4.527 -0.001 0.000 0.298 30 F C 2.098 177.928 175.800 0.050 0.000 1.104 30 F CA 1.568 59.604 58.000 0.060 0.000 1.232 30 F CB 0.019 39.074 39.000 0.092 0.000 0.987 30 F HN -0.143 nan 8.300 nan 0.000 0.475 31 R N -0.158 120.396 120.500 0.090 0.000 2.120 31 R HA -0.130 4.209 4.340 -0.002 0.000 0.234 31 R C 2.449 178.706 176.300 -0.072 0.000 1.123 31 R CA 1.630 57.730 56.100 0.001 0.000 0.975 31 R CB -0.527 29.839 30.300 0.109 0.000 0.866 31 R HN 0.477 nan 8.270 nan 0.000 0.446 32 S N -0.390 115.280 115.700 -0.049 0.000 2.456 32 S HA -0.015 4.454 4.470 -0.002 0.000 0.224 32 S C 1.744 176.299 174.600 -0.074 0.000 1.035 32 S CA 0.017 58.186 58.200 -0.051 0.000 0.940 32 S CB 0.265 63.446 63.200 -0.031 0.000 0.799 32 S HN 0.253 nan 8.310 nan 0.000 0.508 33 Q N 0.511 120.253 119.800 -0.097 0.000 2.398 33 Q HA 0.284 4.623 4.340 -0.002 0.000 0.204 33 Q C 0.192 176.098 176.000 -0.156 0.000 0.932 33 Q CA 0.467 56.212 55.803 -0.096 0.000 0.916 33 Q CB 0.272 28.972 28.738 -0.063 0.000 1.024 33 Q HN 0.599 nan 8.270 nan 0.000 0.504 34 Q N -0.180 119.446 119.800 -0.290 0.000 2.356 34 Q HA 0.483 4.823 4.340 -0.002 0.000 0.270 34 Q C -1.366 174.421 176.000 -0.356 0.000 1.058 34 Q CA -0.397 55.189 55.803 -0.361 0.000 0.802 34 Q CB 2.607 31.003 28.738 -0.570 0.000 1.303 34 Q HN -0.115 nan 8.270 nan 0.000 0.444 35 S N 2.251 117.799 115.700 -0.254 0.000 2.561 35 S HA 0.514 4.983 4.470 -0.002 0.000 0.303 35 S C -0.068 174.352 174.600 -0.300 0.000 1.110 35 S CA -0.419 57.651 58.200 -0.217 0.000 1.034 35 S CB 0.578 63.704 63.200 -0.123 0.000 1.010 35 S HN 0.653 nan 8.310 nan 0.000 0.482 36 L N 3.687 124.601 121.223 -0.515 0.000 2.817 36 L HA 0.455 4.794 4.340 -0.002 0.000 0.248 36 L C -0.918 175.356 176.870 -0.993 0.000 1.133 36 L CA 0.159 54.496 54.840 -0.838 0.000 0.935 36 L CB 0.261 41.603 42.059 -1.194 0.000 1.266 36 L HN 0.555 nan 8.230 nan 0.000 0.535 37 F N 1.974 121.908 119.950 -0.027 0.000 2.686 37 F HA 0.438 4.964 4.527 -0.001 0.000 0.365 37 F C -1.917 173.860 175.800 -0.039 0.000 1.196 37 F CA -1.682 56.304 58.000 -0.025 0.000 1.198 37 F CB 0.179 39.170 39.000 -0.015 0.000 1.454 37 F HN -0.111 nan 8.300 nan 0.000 0.539 38 P HA 0.446 nan 4.420 nan 0.000 0.281 38 P C -2.970 174.268 177.300 -0.104 0.000 1.281 38 P CA -2.283 60.806 63.100 -0.018 0.000 0.811 38 P CB 0.872 32.563 31.700 -0.015 0.000 1.154 39 P HA 0.137 nan 4.420 nan 0.000 0.269 39 P C -0.774 176.471 177.300 -0.092 0.000 1.263 39 P CA 0.382 63.399 63.100 -0.138 0.000 0.813 39 P CB 0.163 31.792 31.700 -0.118 0.000 0.868 40 V N 4.611 124.473 119.914 -0.086 0.000 2.588 40 V HA 0.278 4.397 4.120 -0.002 0.000 0.304 40 V C 0.409 176.486 176.094 -0.028 0.000 1.042 40 V CA -0.983 61.288 62.300 -0.048 0.000 0.877 40 V CB 2.130 33.931 31.823 -0.036 0.000 0.996 40 V HN 0.336 nan 8.190 nan 0.000 0.425 41 K N 4.039 124.439 120.400 0.001 0.000 2.412 41 K HA 0.221 4.540 4.320 -0.002 0.000 0.281 41 K C -0.324 176.337 176.600 0.103 0.000 1.027 41 K CA 0.012 56.322 56.287 0.037 0.000 0.989 41 K CB 0.374 32.889 32.500 0.023 0.000 0.935 41 K HN 0.572 nan 8.250 nan 0.000 0.475 42 K N 4.247 124.666 120.400 0.031 0.000 2.464 42 K HA 0.130 4.449 4.320 -0.002 0.000 0.252 42 K C -0.842 175.757 176.600 -0.002 0.000 1.000 42 K CA -0.708 55.579 56.287 0.000 0.000 0.951 42 K CB 1.260 33.738 32.500 -0.036 0.000 1.183 42 K HN 0.554 nan 8.250 nan 0.000 0.445 43 E N 3.104 123.301 120.200 -0.006 0.000 2.465 43 E HA 0.011 4.360 4.350 -0.002 0.000 0.260 43 E C -2.343 174.237 176.600 -0.034 0.000 0.980 43 E CA -1.608 54.781 56.400 -0.018 0.000 0.927 43 E CB 0.069 29.733 29.700 -0.060 0.000 0.934 43 E HN 0.277 nan 8.360 nan 0.000 0.459 44 P HA 0.035 nan 4.420 nan 0.000 0.275 44 P C -0.559 176.724 177.300 -0.028 0.000 1.227 44 P CA -0.182 62.903 63.100 -0.025 0.000 0.781 44 P CB 0.831 32.516 31.700 -0.026 0.000 0.906 45 V N -0.526 119.376 119.914 -0.019 0.000 3.046 45 V HA 0.774 4.893 4.120 -0.002 0.000 0.316 45 V C 1.091 177.166 176.094 -0.030 0.000 1.104 45 V CA -0.474 61.811 62.300 -0.024 0.000 1.006 45 V CB 1.132 32.959 31.823 0.007 0.000 1.058 45 V HN 0.466 nan 8.190 nan 0.000 0.440 46 A N 0.455 123.249 122.820 -0.044 0.000 1.898 46 A HA 0.111 4.430 4.320 -0.002 0.000 0.216 46 A C 0.943 178.502 177.584 -0.042 0.000 1.181 46 A CA 1.743 53.755 52.037 -0.042 0.000 0.620 46 A CB -0.352 18.618 19.000 -0.049 0.000 0.819 46 A HN 1.021 nan 8.150 nan 0.000 0.442 47 E N -1.391 118.773 120.200 -0.059 0.000 2.321 47 E HA 0.526 4.875 4.350 -0.002 0.000 0.278 47 E C -2.147 174.393 176.600 -0.100 0.000 0.902 47 E CA -0.521 55.842 56.400 -0.061 0.000 0.758 47 E CB 2.288 31.959 29.700 -0.048 0.000 1.213 47 E HN -0.030 nan 8.360 nan 0.000 0.426 48 V N 4.370 124.214 119.914 -0.116 0.000 2.443 48 V HA 0.516 4.635 4.120 -0.002 0.000 0.293 48 V C -0.568 175.426 176.094 -0.168 0.000 1.021 48 V CA -0.608 61.554 62.300 -0.229 0.000 0.848 48 V CB 1.546 33.219 31.823 -0.250 0.000 0.998 48 V HN 0.608 nan 8.190 nan 0.000 0.424 49 R N 2.939 123.338 120.500 -0.167 0.000 2.670 49 R HA 0.697 5.036 4.340 -0.002 0.000 0.289 49 R C -0.815 175.425 176.300 -0.100 0.000 0.965 49 R CA -0.679 55.418 56.100 -0.006 0.000 0.899 49 R CB 2.819 33.242 30.300 0.204 0.000 1.173 49 R HN 0.751 nan 8.270 nan 0.000 0.456 50 E N 3.356 123.524 120.200 -0.054 0.000 2.234 50 E HA 0.476 4.825 4.350 -0.002 0.000 0.266 50 E C -1.488 175.074 176.600 -0.063 0.000 0.877 50 E CA -0.664 55.588 56.400 -0.246 0.000 0.758 50 E CB 1.041 30.623 29.700 -0.197 0.000 1.170 50 E HN 0.404 nan 8.360 nan 0.000 0.415 51 F N 0.342 120.293 119.950 0.002 0.000 2.779 51 F HA 0.543 5.068 4.527 -0.002 0.000 0.316 51 F C -1.077 174.708 175.800 -0.024 0.000 1.164 51 F CA -1.285 56.735 58.000 0.033 0.000 0.924 51 F CB 0.660 39.737 39.000 0.129 0.000 1.348 51 F HN 0.107 nan 8.300 nan 0.000 0.467 52 D N 1.296 121.828 120.400 0.219 0.000 2.229 52 D HA 0.490 5.130 4.640 -0.002 0.000 0.249 52 D C -0.662 175.599 176.300 -0.065 0.000 1.027 52 D CA -0.061 53.954 54.000 0.025 0.000 0.923 52 D CB 1.810 42.627 40.800 0.028 0.000 1.174 52 D HN 0.527 nan 8.370 nan 0.000 0.443 53 M N 1.274 120.660 119.600 -0.358 0.000 2.043 53 M HA 0.175 4.654 4.480 -0.002 0.000 0.322 53 M C -0.825 175.247 176.300 -0.380 0.000 0.962 53 M CA -0.775 54.015 55.300 -0.851 0.000 0.927 53 M CB 1.245 33.099 32.600 -1.243 0.000 1.466 53 M HN 0.020 nan 8.290 nan 0.000 0.412 54 D N 4.228 124.561 120.400 -0.112 0.000 2.359 54 D HA 0.352 4.991 4.640 -0.002 0.000 0.250 54 D C -0.745 175.578 176.300 0.038 0.000 1.264 54 D CA 0.416 54.424 54.000 0.014 0.000 0.911 54 D CB 0.403 41.269 40.800 0.110 0.000 1.056 54 D HN 0.417 nan 8.370 nan 0.000 0.499 55 L N 3.757 124.972 121.223 -0.014 0.000 2.332 55 L HA 0.530 4.870 4.340 -0.002 0.000 0.269 55 L C -2.007 174.882 176.870 0.031 0.000 1.016 55 L CA -2.387 52.467 54.840 0.023 0.000 0.809 55 L CB 1.181 43.230 42.059 -0.016 0.000 1.280 55 L HN 0.133 nan 8.230 nan 0.000 0.447 56 P HA 0.085 nan 4.420 nan 0.000 0.266 56 P C 0.634 177.947 177.300 0.021 0.000 1.215 56 P CA 0.728 63.851 63.100 0.037 0.000 0.763 56 P CB 0.662 32.388 31.700 0.044 0.000 0.806 57 G N 2.032 110.844 108.800 0.019 0.000 2.205 57 G HA2 -0.228 3.732 3.960 -0.002 0.000 0.261 57 G HA3 -0.228 3.732 3.960 -0.002 0.000 0.261 57 G C 0.105 175.007 174.900 0.004 0.000 0.980 57 G CA 0.276 45.385 45.100 0.015 0.000 0.632 57 G HN 0.842 nan 8.290 nan 0.000 0.533 58 R N -0.852 119.643 120.500 -0.008 0.000 2.739 58 R HA 0.573 4.912 4.340 -0.002 0.000 0.266 58 R C -1.739 174.537 176.300 -0.040 0.000 1.044 58 R CA -0.133 55.950 56.100 -0.028 0.000 0.885 58 R CB -0.128 30.130 30.300 -0.069 0.000 1.260 58 R HN 0.270 nan 8.270 nan 0.000 0.477 59 T N 2.834 117.361 114.554 -0.045 0.000 2.797 59 T HA 0.586 4.935 4.350 -0.002 0.000 0.279 59 T C -0.191 174.459 174.700 -0.084 0.000 0.991 59 T CA -0.607 61.455 62.100 -0.063 0.000 0.979 59 T CB 0.885 69.732 68.868 -0.035 0.000 0.943 59 T HN 0.339 nan 8.240 nan 0.000 0.444 60 L N 3.255 124.402 121.223 -0.127 0.000 2.329 60 L HA 0.552 4.891 4.340 -0.002 0.000 0.279 60 L C 0.308 177.082 176.870 -0.160 0.000 1.014 60 L CA -1.110 53.656 54.840 -0.123 0.000 0.814 60 L CB 1.642 43.633 42.059 -0.113 0.000 1.257 60 L HN 0.387 nan 8.230 nan 0.000 0.424 61 K N 1.853 122.172 120.400 -0.134 0.000 2.154 61 K HA 0.645 4.964 4.320 -0.002 0.000 0.264 61 K C -0.986 175.477 176.600 -0.229 0.000 1.008 61 K CA -0.603 55.578 56.287 -0.176 0.000 0.937 61 K CB 1.921 34.341 32.500 -0.134 0.000 1.002 61 K HN 0.230 nan 8.250 nan 0.000 0.469 62 V N 2.050 121.730 119.914 -0.389 0.000 2.733 62 V HA 0.334 4.453 4.120 -0.002 0.000 0.306 62 V C -0.815 174.924 176.094 -0.592 0.000 1.084 62 V CA -0.901 61.143 62.300 -0.427 0.000 0.905 62 V CB 1.878 33.425 31.823 -0.459 0.000 1.010 62 V HN 0.695 nan 8.190 nan 0.000 0.424 63 R N 4.572 124.847 120.500 -0.374 0.000 2.343 63 R HA 0.702 5.041 4.340 -0.002 0.000 0.320 63 R C -0.716 175.286 176.300 -0.496 0.000 0.956 63 R CA -0.529 55.290 56.100 -0.469 0.000 0.836 63 R CB 1.369 31.431 30.300 -0.397 0.000 1.151 63 R HN 0.826 nan 8.270 nan 0.000 0.450 64 M N 4.943 124.199 119.600 -0.572 0.000 2.268 64 M HA 0.339 4.818 4.480 -0.002 0.000 0.344 64 M C -1.807 174.144 176.300 -0.582 0.000 1.106 64 M CA -0.618 54.328 55.300 -0.590 0.000 1.010 64 M CB 1.024 33.288 32.600 -0.561 0.000 1.649 64 M HN 0.590 nan 8.290 nan 0.000 0.443 65 Y N 3.792 123.850 120.300 -0.405 0.000 2.334 65 Y HA 0.472 5.021 4.550 -0.002 0.000 0.336 65 Y C -0.306 175.402 175.900 -0.321 0.000 0.960 65 Y CA -0.733 57.190 58.100 -0.294 0.000 1.164 65 Y CB 1.017 39.328 38.460 -0.249 0.000 1.155 65 Y HN 0.611 nan 8.280 nan 0.000 0.478 66 R N 6.201 126.610 120.500 -0.152 0.000 2.246 66 R HA 0.432 4.771 4.340 -0.002 0.000 0.332 66 R C -2.906 173.293 176.300 -0.168 0.000 0.974 66 R CA -2.034 53.920 56.100 -0.243 0.000 0.837 66 R CB 0.994 31.117 30.300 -0.294 0.000 1.145 66 R HN 0.346 nan 8.270 nan 0.000 0.467 67 P HA 0.020 nan 4.420 nan 0.000 0.274 67 P C -0.813 176.434 177.300 -0.088 0.000 1.237 67 P CA -0.170 62.867 63.100 -0.106 0.000 0.793 67 P CB 0.892 32.533 31.700 -0.097 0.000 0.977 68 E N 0.386 120.553 120.200 -0.054 0.000 2.383 68 E HA 0.247 4.596 4.350 -0.002 0.000 0.264 68 E C 1.223 177.814 176.600 -0.015 0.000 1.050 68 E CA 0.613 56.994 56.400 -0.031 0.000 0.896 68 E CB 0.141 29.826 29.700 -0.025 0.000 0.982 68 E HN 0.811 nan 8.360 nan 0.000 0.424 69 G N 1.709 110.512 108.800 0.005 0.000 2.160 69 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.251 69 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.251 69 G C -0.078 174.848 174.900 0.042 0.000 1.008 69 G CA 0.372 45.484 45.100 0.019 0.000 0.724 69 G HN 0.304 nan 8.290 nan 0.000 0.514 70 V N 0.397 120.356 119.914 0.076 0.000 2.495 70 V HA 0.610 4.729 4.120 -0.002 0.000 0.298 70 V C -0.185 176.078 176.094 0.281 0.000 1.031 70 V CA -1.230 61.157 62.300 0.147 0.000 0.871 70 V CB 1.953 33.857 31.823 0.134 0.000 0.988 70 V HN 0.257 nan 8.190 nan 0.000 0.432 71 E N 5.540 125.852 120.200 0.187 0.000 2.231 71 E HA 0.443 4.793 4.350 -0.002 0.000 0.277 71 E C -2.492 174.031 176.600 -0.129 0.000 0.999 71 E CA -2.111 54.335 56.400 0.076 0.000 0.827 71 E CB 1.816 31.520 29.700 0.006 0.000 1.101 71 E HN 0.422 nan 8.360 nan 0.000 0.393 72 P HA 0.298 nan 4.420 nan 0.000 0.276 72 P C -2.458 174.640 177.300 -0.337 0.000 1.244 72 P CA -1.544 61.012 63.100 -0.907 0.000 0.801 72 P CB -0.335 30.737 31.700 -1.046 0.000 1.006 73 P HA 0.148 nan 4.420 nan 0.000 0.267 73 P C -0.786 176.429 177.300 -0.143 0.000 1.205 73 P CA 0.383 63.370 63.100 -0.189 0.000 0.765 73 P CB -0.125 31.546 31.700 -0.048 0.000 0.828 74 Y N 4.267 124.638 120.300 0.119 0.000 2.301 74 Y HA 0.346 4.894 4.550 -0.003 0.000 0.325 74 Y C -1.576 174.388 175.900 0.108 0.000 1.203 74 Y CA -2.523 55.640 58.100 0.105 0.000 1.255 74 Y CB 0.366 38.899 38.460 0.122 0.000 1.232 74 Y HN 0.332 nan 8.280 nan 0.000 0.501 75 P HA 0.409 nan 4.420 nan 0.000 0.281 75 P C -1.158 176.262 177.300 0.198 0.000 1.249 75 P CA -0.220 62.982 63.100 0.171 0.000 0.810 75 P CB 1.787 33.551 31.700 0.107 0.000 1.008 76 A N 2.034 124.970 122.820 0.194 0.000 2.527 76 A HA 0.736 5.055 4.320 -0.002 0.000 0.293 76 A C -1.722 175.979 177.584 0.196 0.000 1.117 76 A CA -0.668 51.510 52.037 0.234 0.000 0.723 76 A CB 1.420 20.646 19.000 0.377 0.000 1.313 76 A HN 0.507 nan 8.150 nan 0.000 0.411 77 L N 1.244 122.594 121.223 0.212 0.000 2.404 77 L HA 0.629 4.969 4.340 -0.002 0.000 0.272 77 L C -1.307 175.668 176.870 0.174 0.000 0.980 77 L CA -0.319 54.619 54.840 0.164 0.000 0.836 77 L CB 1.740 43.874 42.059 0.125 0.000 1.238 77 L HN 0.416 nan 8.230 nan 0.000 0.408 78 V N 5.827 125.776 119.914 0.058 0.000 2.408 78 V HA 0.249 4.368 4.120 -0.002 0.000 0.267 78 V C -0.657 175.236 176.094 -0.334 0.000 1.047 78 V CA -0.248 61.998 62.300 -0.091 0.000 0.937 78 V CB 0.567 32.285 31.823 -0.175 0.000 0.999 78 V HN 0.695 nan 8.190 nan 0.000 0.472 79 Y N 5.750 125.795 120.300 -0.424 0.000 2.360 79 Y HA 0.621 5.170 4.550 -0.002 0.000 0.337 79 Y C -0.893 174.678 175.900 -0.550 0.000 1.039 79 Y CA -0.925 56.906 58.100 -0.448 0.000 1.109 79 Y CB 1.510 39.858 38.460 -0.185 0.000 1.201 79 Y HN 0.594 nan 8.280 nan 0.000 0.458 80 Y N 4.823 124.769 120.300 -0.590 0.000 2.328 80 Y HA 0.278 4.827 4.550 -0.001 0.000 0.333 80 Y C -0.124 175.390 175.900 -0.644 0.000 0.958 80 Y CA -1.246 56.607 58.100 -0.412 0.000 1.167 80 Y CB 0.162 38.353 38.460 -0.450 0.000 1.151 80 Y HN 0.695 nan 8.280 nan 0.000 0.470 81 H N 0.228 119.234 119.070 -0.106 0.000 2.771 81 H HA 0.523 5.078 4.556 -0.002 0.000 0.364 81 H C 0.647 175.775 175.328 -0.333 0.000 1.133 81 H CA -0.367 55.428 56.048 -0.421 0.000 1.423 81 H CB 0.600 29.907 29.762 -0.758 0.000 1.425 81 H HN 0.787 nan 8.280 nan 0.000 0.606 82 G N -0.768 107.905 108.800 -0.212 0.000 2.535 82 G HA2 0.444 4.403 3.960 -0.002 0.000 0.282 82 G HA3 0.444 4.403 3.960 -0.002 0.000 0.282 82 G C 0.530 175.467 174.900 0.063 0.000 1.350 82 G CA -0.844 44.214 45.100 -0.070 0.000 1.039 82 G HN 1.521 nan 8.290 nan 0.000 0.509 83 G N -3.000 105.748 108.800 -0.087 0.000 2.215 83 G HA2 0.394 4.353 3.960 -0.002 0.000 0.187 83 G HA3 0.394 4.353 3.960 -0.002 0.000 0.187 83 G C 1.066 175.665 174.900 -0.501 0.000 1.039 83 G CA 0.721 45.769 45.100 -0.086 0.000 0.771 83 G HN 2.339 nan 8.290 nan 0.000 0.507 84 G N -0.424 107.825 108.800 -0.918 0.000 2.187 84 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.261 84 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.261 84 G C 1.072 175.635 174.900 -0.562 0.000 1.000 84 G CA 0.975 45.184 45.100 -1.486 0.000 0.718 84 G HN 1.660 nan 8.290 nan 0.000 0.519 85 W N -3.838 117.235 121.300 -0.377 0.000 2.589 85 W HA -0.290 4.369 4.660 -0.001 0.000 0.272 85 W C 1.123 177.613 176.519 -0.049 0.000 1.060 85 W CA 1.001 58.197 57.345 -0.248 0.000 0.533 85 W CB -2.002 26.989 29.460 -0.782 0.000 2.084 85 W HN 0.475 nan 8.180 nan 0.000 1.371 86 V N -1.554 118.437 119.914 0.129 0.000 3.219 86 V HA 0.051 4.170 4.120 -0.002 0.000 0.240 86 V C 0.999 177.223 176.094 0.217 0.000 1.222 86 V CA 1.404 63.844 62.300 0.234 0.000 1.181 86 V CB 0.456 32.522 31.823 0.406 0.000 0.941 86 V HN -0.045 nan 8.190 nan 0.000 0.471 87 V N -2.527 117.488 119.914 0.168 0.000 3.145 87 V HA 1.052 5.171 4.120 -0.002 0.000 0.311 87 V C 0.106 176.249 176.094 0.081 0.000 1.238 87 V CA -0.463 61.920 62.300 0.139 0.000 1.066 87 V CB 0.833 32.766 31.823 0.183 0.000 1.144 87 V HN 1.004 nan 8.190 nan 0.000 0.465 88 G N 0.856 109.648 108.800 -0.013 0.000 2.690 88 G HA2 0.414 4.373 3.960 -0.002 0.000 0.686 88 G HA3 0.414 4.373 3.960 -0.002 0.000 0.686 88 G C -1.073 173.446 174.900 -0.634 0.000 1.277 88 G CA 0.465 45.426 45.100 -0.231 0.000 0.799 88 G HN 2.318 nan 8.290 nan 0.000 0.613 89 D N -1.344 118.592 120.400 -0.772 0.000 3.182 89 D HA 0.339 4.978 4.640 -0.002 0.000 0.352 89 D C 1.472 177.559 176.300 -0.355 0.000 1.421 89 D CA -0.228 53.419 54.000 -0.589 0.000 0.912 89 D CB -0.261 40.392 40.800 -0.244 0.000 1.461 89 D HN 0.631 nan 8.370 nan 0.000 0.548 90 L N -0.406 120.725 121.223 -0.153 0.000 2.141 90 L HA -0.003 4.336 4.340 -0.002 0.000 0.209 90 L C 2.335 179.204 176.870 -0.001 0.000 1.094 90 L CA 1.635 56.451 54.840 -0.041 0.000 0.763 90 L CB -0.375 41.654 42.059 -0.050 0.000 0.908 90 L HN 0.573 nan 8.230 nan 0.000 0.437 91 E N 0.374 120.554 120.200 -0.033 0.000 2.086 91 E HA -0.177 4.173 4.350 -0.002 0.000 0.190 91 E C 2.125 178.720 176.600 -0.010 0.000 0.975 91 E CA 1.482 57.874 56.400 -0.014 0.000 0.813 91 E CB 0.086 29.771 29.700 -0.025 0.000 0.768 91 E HN 0.479 nan 8.360 nan 0.000 0.457 92 T N -1.718 112.830 114.554 -0.010 0.000 2.803 92 T HA -0.173 4.176 4.350 -0.002 0.000 0.269 92 T C 1.082 175.749 174.700 -0.055 0.000 1.052 92 T CA 1.629 63.724 62.100 -0.008 0.000 1.136 92 T CB -0.433 68.463 68.868 0.047 0.000 0.864 92 T HN 0.259 nan 8.240 nan 0.000 0.467 93 H N -0.201 118.824 119.070 -0.075 0.000 2.592 93 H HA 0.374 4.929 4.556 -0.002 0.000 0.279 93 H C 1.369 176.620 175.328 -0.128 0.000 1.089 93 H CA -0.333 55.677 56.048 -0.064 0.000 1.150 93 H CB 0.006 29.796 29.762 0.046 0.000 1.575 93 H HN 0.438 nan 8.280 nan 0.000 0.547 94 D N 1.033 121.435 120.400 0.003 0.000 2.104 94 D HA -0.114 4.525 4.640 -0.002 0.000 0.194 94 D C -0.637 175.566 176.300 -0.161 0.000 0.994 94 D CA 1.179 55.176 54.000 -0.004 0.000 0.830 94 D CB -0.311 40.523 40.800 0.058 0.000 0.959 94 D HN 0.236 nan 8.370 nan 0.000 0.452 95 P HA -0.108 nan 4.420 nan 0.000 0.217 95 P C 1.541 178.631 177.300 -0.349 0.000 1.150 95 P CA 0.776 63.764 63.100 -0.187 0.000 0.832 95 P CB 0.119 31.767 31.700 -0.087 0.000 0.787 96 V N -0.794 118.917 119.914 -0.339 0.000 2.358 96 V HA -0.251 3.868 4.120 -0.002 0.000 0.246 96 V C 2.477 178.233 176.094 -0.563 0.000 1.047 96 V CA 1.900 63.951 62.300 -0.416 0.000 1.035 96 V CB -1.422 30.225 31.823 -0.294 0.000 0.658 96 V HN 0.196 nan 8.190 nan 0.000 0.452 97 C N -0.283 118.623 119.300 -0.658 0.000 2.435 97 C HA -0.102 4.357 4.460 -0.002 0.000 0.279 97 C C 2.876 177.318 174.990 -0.914 0.000 1.321 97 C CA 0.713 59.181 59.018 -0.916 0.000 1.752 97 C CB -1.196 25.835 27.740 -1.180 0.000 1.959 97 C HN 0.497 nan 8.230 nan 0.000 0.500 98 R N 0.191 120.226 120.500 -0.774 0.000 2.096 98 R HA -0.088 4.251 4.340 -0.002 0.000 0.235 98 R C 2.034 178.102 176.300 -0.388 0.000 1.127 98 R CA 1.198 56.999 56.100 -0.499 0.000 0.968 98 R CB -0.332 29.794 30.300 -0.290 0.000 0.861 98 R HN 0.413 nan 8.270 nan 0.000 0.440 99 V N 1.177 120.816 119.914 -0.458 0.000 2.379 99 V HA -0.169 3.950 4.120 -0.002 0.000 0.245 99 V C 2.192 178.096 176.094 -0.316 0.000 1.044 99 V CA 1.431 63.482 62.300 -0.415 0.000 1.036 99 V CB -0.318 31.127 31.823 -0.630 0.000 0.664 99 V HN 0.270 nan 8.190 nan 0.000 0.453 100 L N 0.070 121.076 121.223 -0.361 0.000 2.083 100 L HA -0.141 4.198 4.340 -0.002 0.000 0.209 100 L C 2.665 179.402 176.870 -0.222 0.000 1.083 100 L CA 1.499 56.174 54.840 -0.276 0.000 0.752 100 L CB -0.749 41.108 42.059 -0.337 0.000 0.899 100 L HN 0.368 nan 8.230 nan 0.000 0.433 101 A N 0.510 123.168 122.820 -0.269 0.000 1.840 101 A HA -0.214 4.105 4.320 -0.002 0.000 0.214 101 A C 2.314 179.813 177.584 -0.142 0.000 1.198 101 A CA 1.740 53.662 52.037 -0.191 0.000 0.608 101 A CB -0.423 18.458 19.000 -0.198 0.000 0.839 101 A HN 0.267 nan 8.150 nan 0.000 0.443 102 K N 0.043 120.352 120.400 -0.151 0.000 2.001 102 K HA -0.211 4.108 4.320 -0.002 0.000 0.214 102 K C 1.329 177.879 176.600 -0.084 0.000 1.050 102 K CA 2.267 58.491 56.287 -0.106 0.000 0.934 102 K CB -0.291 32.145 32.500 -0.106 0.000 0.718 102 K HN 0.416 nan 8.250 nan 0.000 0.443 103 D N -1.156 119.186 120.400 -0.097 0.000 2.249 103 D HA 0.002 4.641 4.640 -0.002 0.000 0.205 103 D C 1.763 178.022 176.300 -0.069 0.000 0.962 103 D CA 1.215 55.172 54.000 -0.071 0.000 0.860 103 D CB -0.006 40.754 40.800 -0.067 0.000 0.955 103 D HN 0.513 nan 8.370 nan 0.000 0.505 104 G N 0.577 109.326 108.800 -0.086 0.000 2.572 104 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.216 104 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.216 104 G C 0.656 175.524 174.900 -0.052 0.000 1.133 104 G CA -0.157 44.901 45.100 -0.070 0.000 0.791 104 G HN 0.029 nan 8.290 nan 0.000 0.538 105 R N -1.333 119.136 120.500 -0.051 0.000 3.651 105 R HA -0.147 4.192 4.340 -0.002 0.000 0.292 105 R C 0.211 176.506 176.300 -0.009 0.000 1.161 105 R CA 0.870 56.953 56.100 -0.028 0.000 0.787 105 R CB -2.656 27.636 30.300 -0.014 0.000 1.249 105 R HN 0.811 nan 8.270 nan 0.000 0.476 106 A N -0.598 122.204 122.820 -0.030 0.000 2.469 106 A HA 0.706 5.025 4.320 -0.002 0.000 0.299 106 A C -0.042 177.510 177.584 -0.054 0.000 1.098 106 A CA -0.530 51.506 52.037 -0.002 0.000 0.737 106 A CB 1.979 20.995 19.000 0.026 0.000 1.312 106 A HN 0.004 nan 8.150 nan 0.000 0.414 107 V N 1.445 121.337 119.914 -0.037 0.000 2.455 107 V HA 0.319 4.438 4.120 -0.002 0.000 0.273 107 V C -0.049 175.983 176.094 -0.104 0.000 1.045 107 V CA -0.112 62.100 62.300 -0.147 0.000 0.976 107 V CB 0.975 32.711 31.823 -0.144 0.000 0.993 107 V HN 0.568 nan 8.190 nan 0.000 0.475 108 V N 6.117 125.927 119.914 -0.173 0.000 2.483 108 V HA 0.488 4.607 4.120 -0.002 0.000 0.295 108 V C -0.529 175.472 176.094 -0.155 0.000 1.035 108 V CA -0.460 61.793 62.300 -0.079 0.000 0.896 108 V CB 1.536 33.268 31.823 -0.152 0.000 0.986 108 V HN 0.667 nan 8.190 nan 0.000 0.447 109 F N 2.473 122.432 119.950 0.016 0.000 2.382 109 F HA 0.407 4.932 4.527 -0.003 0.000 0.361 109 F C 0.616 176.416 175.800 -0.001 0.000 1.109 109 F CA -0.221 57.766 58.000 -0.022 0.000 1.031 109 F CB 1.834 40.793 39.000 -0.069 0.000 1.234 109 F HN 0.414 nan 8.300 nan 0.000 0.445 110 S N 3.231 119.041 115.700 0.184 0.000 2.465 110 S HA 0.554 5.024 4.470 -0.002 0.000 0.279 110 S C -0.484 174.182 174.600 0.110 0.000 1.201 110 S CA -0.514 57.800 58.200 0.191 0.000 1.053 110 S CB 0.321 63.674 63.200 0.255 0.000 0.953 110 S HN 0.322 nan 8.310 nan 0.000 0.488 111 V N 5.104 125.093 119.914 0.125 0.000 2.407 111 V HA 0.271 4.390 4.120 -0.002 0.000 0.278 111 V C 0.169 176.380 176.094 0.195 0.000 1.037 111 V CA -0.733 61.650 62.300 0.138 0.000 0.900 111 V CB 1.549 33.502 31.823 0.216 0.000 0.983 111 V HN 0.844 nan 8.190 nan 0.000 0.459 112 D N 4.332 124.776 120.400 0.073 0.000 2.564 112 D HA 0.219 4.858 4.640 -0.002 0.000 0.226 112 D C -0.049 176.247 176.300 -0.007 0.000 1.149 112 D CA -0.396 53.609 54.000 0.008 0.000 0.994 112 D CB -0.185 40.585 40.800 -0.050 0.000 1.029 112 D HN 0.511 nan 8.370 nan 0.000 0.517 113 Y N -0.172 120.167 120.300 0.065 0.000 2.357 113 Y HA 0.384 4.933 4.550 -0.002 0.000 0.340 113 Y C 0.721 176.636 175.900 0.025 0.000 1.260 113 Y CA -1.084 57.022 58.100 0.009 0.000 1.425 113 Y CB 0.468 38.911 38.460 -0.027 0.000 1.326 113 Y HN -0.085 nan 8.280 nan 0.000 0.580 114 R N 2.074 122.658 120.500 0.140 0.000 2.623 114 R HA 0.317 4.656 4.340 -0.002 0.000 0.271 114 R C -0.832 175.627 176.300 0.266 0.000 1.043 114 R CA -0.178 55.954 56.100 0.054 0.000 1.083 114 R CB 0.194 30.320 30.300 -0.290 0.000 0.974 114 R HN 0.671 nan 8.270 nan 0.000 0.436 115 L N 1.765 123.152 121.223 0.274 0.000 2.334 115 L HA 0.563 4.902 4.340 -0.002 0.000 0.272 115 L C 0.268 177.326 176.870 0.312 0.000 1.020 115 L CA -0.906 54.107 54.840 0.288 0.000 0.812 115 L CB 1.784 43.950 42.059 0.178 0.000 1.264 115 L HN 0.661 nan 8.230 nan 0.000 0.439 116 A N 2.662 125.665 122.820 0.305 0.000 2.279 116 A HA 0.574 4.893 4.320 -0.002 0.000 0.303 116 A C -1.816 175.862 177.584 0.156 0.000 1.108 116 A CA -1.321 50.858 52.037 0.237 0.000 0.830 116 A CB 0.268 19.462 19.000 0.324 0.000 1.106 116 A HN 0.626 nan 8.150 nan 0.000 0.493 117 P HA -0.040 nan 4.420 nan 0.000 0.236 117 P C 0.354 177.649 177.300 -0.008 0.000 1.177 117 P CA 0.806 63.921 63.100 0.026 0.000 0.773 117 P CB 0.323 32.011 31.700 -0.020 0.000 0.878 118 E N -0.447 119.734 120.200 -0.032 0.000 2.118 118 E HA -0.132 4.217 4.350 -0.002 0.000 0.195 118 E C 0.606 176.958 176.600 -0.412 0.000 0.992 118 E CA 1.172 57.444 56.400 -0.213 0.000 0.804 118 E CB -0.479 29.080 29.700 -0.235 0.000 0.741 118 E HN 0.501 nan 8.360 nan 0.000 0.458 119 H N 0.315 119.431 119.070 0.078 0.000 2.866 119 H HA 0.298 4.854 4.556 -0.001 0.000 0.287 119 H C -0.392 174.994 175.328 0.097 0.000 1.106 119 H CA -0.482 55.611 56.048 0.074 0.000 1.396 119 H CB 0.406 30.224 29.762 0.093 0.000 1.469 119 H HN -0.035 nan 8.280 nan 0.000 0.500 120 K N 1.268 121.731 120.400 0.105 0.000 2.138 120 K HA 0.088 4.407 4.320 -0.002 0.000 0.251 120 K C 0.362 176.937 176.600 -0.042 0.000 1.015 120 K CA -0.635 55.675 56.287 0.038 0.000 0.917 120 K CB 1.200 33.675 32.500 -0.041 0.000 1.021 120 K HN 0.222 nan 8.250 nan 0.000 0.485 121 F N 3.816 123.450 119.950 -0.527 0.000 2.642 121 F HA -0.035 4.491 4.527 -0.002 0.000 0.371 121 F C -1.591 173.988 175.800 -0.368 0.000 1.120 121 F CA -1.081 56.465 58.000 -0.756 0.000 1.331 121 F CB 0.558 38.746 39.000 -1.353 0.000 1.044 121 F HN 0.368 nan 8.300 nan 0.000 0.594 122 P HA 0.217 nan 4.420 nan 0.000 0.250 122 P C 0.137 177.224 177.300 -0.356 0.000 1.808 122 P CA 0.410 62.878 63.100 -1.053 0.000 1.117 122 P CB 0.306 31.184 31.700 -1.370 0.000 1.602 123 A N 1.701 124.434 122.820 -0.145 0.000 1.873 123 A HA -0.140 4.179 4.320 -0.002 0.000 0.218 123 A C 2.348 179.935 177.584 0.004 0.000 1.193 123 A CA 2.240 54.261 52.037 -0.027 0.000 0.629 123 A CB -1.433 17.614 19.000 0.080 0.000 0.826 123 A HN 0.303 nan 8.150 nan 0.000 0.447 124 A N -0.742 122.147 122.820 0.116 0.000 1.940 124 A HA -0.044 4.275 4.320 -0.002 0.000 0.219 124 A C 2.247 179.742 177.584 -0.149 0.000 1.176 124 A CA 1.965 54.030 52.037 0.046 0.000 0.631 124 A CB -0.994 18.088 19.000 0.136 0.000 0.814 124 A HN 0.453 nan 8.150 nan 0.000 0.446 125 V N 1.125 120.973 119.914 -0.111 0.000 2.343 125 V HA -0.296 3.823 4.120 -0.002 0.000 0.247 125 V C 2.542 178.514 176.094 -0.203 0.000 1.051 125 V CA 2.312 64.487 62.300 -0.207 0.000 1.036 125 V CB -1.012 30.685 31.823 -0.211 0.000 0.654 125 V HN 0.879 nan 8.190 nan 0.000 0.451 126 E N -0.065 120.049 120.200 -0.143 0.000 2.106 126 E HA -0.229 4.120 4.350 -0.002 0.000 0.192 126 E C 1.616 178.199 176.600 -0.027 0.000 0.984 126 E CA 1.450 57.809 56.400 -0.067 0.000 0.806 126 E CB -0.398 29.270 29.700 -0.055 0.000 0.750 126 E HN 0.520 nan 8.360 nan 0.000 0.458 127 D N 1.671 122.037 120.400 -0.056 0.000 2.117 127 D HA -0.099 4.540 4.640 -0.002 0.000 0.197 127 D C 2.085 178.351 176.300 -0.056 0.000 0.987 127 D CA 1.652 55.635 54.000 -0.028 0.000 0.829 127 D CB -0.370 40.443 40.800 0.021 0.000 0.961 127 D HN 0.291 nan 8.370 nan 0.000 0.460 128 A N 0.315 123.002 122.820 -0.222 0.000 1.865 128 A HA -0.244 4.075 4.320 -0.002 0.000 0.217 128 A C 2.257 179.745 177.584 -0.161 0.000 1.191 128 A CA 1.576 53.343 52.037 -0.449 0.000 0.623 128 A CB -1.182 17.208 19.000 -1.017 0.000 0.826 128 A HN 0.349 nan 8.150 nan 0.000 0.444 129 Y N 1.089 121.264 120.300 -0.209 0.000 2.163 129 Y HA -0.202 4.347 4.550 -0.002 0.000 0.288 129 Y C 1.951 177.839 175.900 -0.019 0.000 1.136 129 Y CA 2.057 60.086 58.100 -0.118 0.000 1.147 129 Y CB -0.258 38.099 38.460 -0.171 0.000 0.987 129 Y HN 0.353 nan 8.280 nan 0.000 0.509 130 D N 0.259 120.627 120.400 -0.053 0.000 2.123 130 D HA -0.197 4.442 4.640 -0.002 0.000 0.196 130 D C 2.280 178.556 176.300 -0.040 0.000 0.992 130 D CA 1.504 55.478 54.000 -0.044 0.000 0.833 130 D CB -0.628 40.212 40.800 0.066 0.000 0.954 130 D HN 0.501 nan 8.370 nan 0.000 0.455 131 A N 0.831 123.647 122.820 -0.006 0.000 1.902 131 A HA -0.147 4.172 4.320 -0.002 0.000 0.217 131 A C 2.182 179.797 177.584 0.052 0.000 1.181 131 A CA 1.169 53.237 52.037 0.052 0.000 0.623 131 A CB -0.716 18.350 19.000 0.110 0.000 0.818 131 A HN 0.271 nan 8.150 nan 0.000 0.443 132 L N -0.148 121.052 121.223 -0.038 0.000 2.017 132 L HA -0.207 4.133 4.340 -0.002 0.000 0.208 132 L C 2.482 179.260 176.870 -0.154 0.000 1.073 132 L CA 2.801 57.583 54.840 -0.097 0.000 0.745 132 L CB -0.782 41.194 42.059 -0.137 0.000 0.894 132 L HN 0.599 nan 8.230 nan 0.000 0.432 133 Q N -1.604 118.016 119.800 -0.300 0.000 2.084 133 Q HA -0.285 4.055 4.340 -0.002 0.000 0.202 133 Q C 2.186 178.175 176.000 -0.018 0.000 0.978 133 Q CA 2.151 57.823 55.803 -0.218 0.000 0.844 133 Q CB -0.589 27.966 28.738 -0.305 0.000 0.898 133 Q HN 0.683 nan 8.270 nan 0.000 0.426 134 W N 0.771 121.999 121.300 -0.119 0.000 2.358 134 W HA -0.157 4.502 4.660 -0.002 0.000 0.303 134 W C 1.628 178.135 176.519 -0.021 0.000 1.208 134 W CA 1.543 58.864 57.345 -0.041 0.000 1.274 134 W CB -0.053 29.408 29.460 0.002 0.000 1.138 134 W HN 0.146 nan 8.180 nan 0.000 0.515 135 I N 0.169 120.919 120.570 0.300 0.000 2.233 135 I HA -0.219 3.950 4.170 -0.002 0.000 0.243 135 I C 2.610 178.690 176.117 -0.062 0.000 1.093 135 I CA 1.251 62.608 61.300 0.096 0.000 1.380 135 I CB -0.998 36.865 38.000 -0.230 0.000 1.067 135 I HN 0.043 nan 8.210 nan 0.000 0.413 136 A N 1.277 124.051 122.820 -0.077 0.000 1.933 136 A HA -0.224 4.095 4.320 -0.002 0.000 0.218 136 A C 2.153 179.686 177.584 -0.086 0.000 1.175 136 A CA 1.804 53.800 52.037 -0.067 0.000 0.628 136 A CB -0.733 18.233 19.000 -0.057 0.000 0.814 136 A HN 0.640 nan 8.150 nan 0.000 0.444 137 E N -0.511 119.613 120.200 -0.126 0.000 2.478 137 E HA -0.092 4.257 4.350 -0.002 0.000 0.198 137 E C 0.982 177.438 176.600 -0.239 0.000 1.046 137 E CA 0.520 56.823 56.400 -0.161 0.000 0.870 137 E CB -0.145 29.456 29.700 -0.165 0.000 0.818 137 E HN 0.565 nan 8.360 nan 0.000 0.527 138 R N 0.104 120.440 120.500 -0.275 0.000 2.652 138 R HA 0.334 4.673 4.340 -0.002 0.000 0.372 138 R C 1.342 177.496 176.300 -0.244 0.000 1.104 138 R CA 0.346 56.218 56.100 -0.381 0.000 1.072 138 R CB 0.767 30.692 30.300 -0.626 0.000 1.367 138 R HN 0.161 nan 8.270 nan 0.000 0.577 139 A N 1.300 124.056 122.820 -0.106 0.000 1.892 139 A HA -0.244 4.075 4.320 -0.002 0.000 0.218 139 A C 2.313 179.854 177.584 -0.071 0.000 1.188 139 A CA 2.165 54.204 52.037 0.003 0.000 0.631 139 A CB -0.452 18.546 19.000 -0.004 0.000 0.822 139 A HN 0.428 nan 8.150 nan 0.000 0.447 140 A N -0.026 122.683 122.820 -0.185 0.000 1.902 140 A HA -0.200 4.119 4.320 -0.002 0.000 0.217 140 A C 1.690 178.981 177.584 -0.488 0.000 1.181 140 A CA 2.012 53.884 52.037 -0.274 0.000 0.623 140 A CB -0.753 18.109 19.000 -0.231 0.000 0.818 140 A HN 0.484 nan 8.150 nan 0.000 0.443 141 D N -0.793 119.268 120.400 -0.565 0.000 2.190 141 D HA -0.141 4.498 4.640 -0.002 0.000 0.200 141 D C 0.798 176.630 176.300 -0.779 0.000 0.992 141 D CA 1.275 54.803 54.000 -0.787 0.000 0.854 141 D CB -0.316 39.791 40.800 -1.156 0.000 0.936 141 D HN 0.554 nan 8.370 nan 0.000 0.462 142 F N -1.429 118.469 119.950 -0.087 0.000 2.653 142 F HA 0.232 4.758 4.527 -0.003 0.000 0.304 142 F C 0.065 176.037 175.800 0.287 0.000 1.092 142 F CA -0.496 57.606 58.000 0.170 0.000 1.279 142 F CB -0.768 38.475 39.000 0.406 0.000 1.044 142 F HN -0.096 nan 8.300 nan 0.000 0.564 143 H N -0.169 119.041 119.070 0.233 0.000 2.692 143 H HA -0.157 4.397 4.556 -0.002 0.000 0.316 143 H C -0.282 175.150 175.328 0.172 0.000 1.176 143 H CA 0.100 56.224 56.048 0.127 0.000 1.142 143 H CB -1.950 27.842 29.762 0.051 0.000 1.475 143 H HN 0.213 nan 8.280 nan 0.000 0.423 144 L N -0.064 121.323 121.223 0.273 0.000 2.375 144 L HA 0.311 4.650 4.340 -0.002 0.000 0.268 144 L C 0.859 177.810 176.870 0.136 0.000 1.058 144 L CA -0.767 54.239 54.840 0.276 0.000 0.803 144 L CB 0.817 43.063 42.059 0.312 0.000 1.212 144 L HN 0.178 nan 8.230 nan 0.000 0.451 145 D N 3.064 123.539 120.400 0.125 0.000 2.380 145 D HA 0.148 4.787 4.640 -0.002 0.000 0.230 145 D C -1.561 174.783 176.300 0.073 0.000 1.154 145 D CA -2.194 51.849 54.000 0.072 0.000 0.859 145 D CB 1.422 42.259 40.800 0.062 0.000 1.045 145 D HN 0.198 nan 8.370 nan 0.000 0.495 146 P HA -0.143 nan 4.420 nan 0.000 0.220 146 P C 0.767 178.094 177.300 0.044 0.000 1.144 146 P CA 0.710 63.834 63.100 0.040 0.000 0.800 146 P CB 0.233 31.943 31.700 0.017 0.000 0.772 147 A N -0.446 122.400 122.820 0.044 0.000 2.251 147 A HA 0.078 4.397 4.320 -0.002 0.000 0.209 147 A C 1.581 179.200 177.584 0.058 0.000 1.187 147 A CA 0.148 52.212 52.037 0.046 0.000 0.823 147 A CB -0.406 18.615 19.000 0.035 0.000 0.846 147 A HN 0.086 nan 8.150 nan 0.000 0.486 148 R N -0.025 120.517 120.500 0.069 0.000 2.834 148 R HA 0.401 4.740 4.340 -0.002 0.000 0.362 148 R C -1.266 175.098 176.300 0.106 0.000 1.147 148 R CA -0.030 56.118 56.100 0.081 0.000 1.125 148 R CB 0.412 30.754 30.300 0.071 0.000 1.361 148 R HN 0.323 nan 8.270 nan 0.000 0.598 149 I N 1.289 121.921 120.570 0.103 0.000 2.355 149 I HA 0.410 4.579 4.170 -0.002 0.000 0.288 149 I C 0.159 176.347 176.117 0.119 0.000 0.999 149 I CA -0.566 60.799 61.300 0.108 0.000 1.163 149 I CB 1.685 39.727 38.000 0.070 0.000 1.316 149 I HN 0.164 nan 8.210 nan 0.000 0.454 150 A N 6.411 129.318 122.820 0.146 0.000 2.288 150 A HA 0.911 5.230 4.320 -0.002 0.000 0.328 150 A C -0.477 177.172 177.584 0.109 0.000 1.123 150 A CA -0.547 51.593 52.037 0.172 0.000 0.861 150 A CB 1.675 20.855 19.000 0.300 0.000 1.272 150 A HN 0.539 nan 8.150 nan 0.000 0.490 151 V N -2.173 117.788 119.914 0.079 0.000 2.864 151 V HA 1.027 5.146 4.120 -0.002 0.000 0.314 151 V C 0.067 176.168 176.094 0.011 0.000 1.073 151 V CA 0.081 62.404 62.300 0.037 0.000 0.956 151 V CB 1.221 33.106 31.823 0.104 0.000 1.023 151 V HN 1.948 nan 8.190 nan 0.000 0.435 152 G N -0.141 108.631 108.800 -0.047 0.000 2.523 152 G HA2 0.869 4.828 3.960 -0.002 0.000 0.291 152 G HA3 0.869 4.828 3.960 -0.002 0.000 0.291 152 G C -0.588 174.115 174.900 -0.329 0.000 1.450 152 G CA 0.022 45.080 45.100 -0.070 0.000 0.790 152 G HN 1.847 nan 8.290 nan 0.000 0.496 153 G N -0.491 108.060 108.800 -0.415 0.000 2.368 153 G HA2 0.594 4.553 3.960 -0.002 0.000 0.293 153 G HA3 0.594 4.553 3.960 -0.002 0.000 0.293 153 G C -2.012 172.636 174.900 -0.420 0.000 1.467 153 G CA -0.085 44.527 45.100 -0.814 0.000 0.804 153 G HN 1.028 nan 8.290 nan 0.000 0.535 154 D N -0.374 119.816 120.400 -0.351 0.000 2.248 154 D HA 0.673 5.312 4.640 -0.002 0.000 0.246 154 D C 0.756 176.964 176.300 -0.154 0.000 1.027 154 D CA 0.266 54.104 54.000 -0.270 0.000 0.853 154 D CB 1.921 42.640 40.800 -0.135 0.000 1.243 154 D HN 0.821 nan 8.370 nan 0.000 0.462 155 S N 1.099 116.784 115.700 -0.025 0.000 4.112 155 S HA -0.395 4.074 4.470 -0.002 0.000 0.602 155 S C 1.764 176.200 174.600 -0.275 0.000 1.939 155 S CA 2.242 60.485 58.200 0.072 0.000 4.230 155 S CB -1.572 61.724 63.200 0.160 0.000 0.245 155 S HN 1.133 nan 8.310 nan 0.000 0.530 156 A N 0.880 123.329 122.820 -0.619 0.000 1.948 156 A HA 0.060 4.379 4.320 -0.002 0.000 0.220 156 A C 2.485 179.653 177.584 -0.692 0.000 1.177 156 A CA 2.658 53.959 52.037 -1.226 0.000 0.636 156 A CB -1.598 16.187 19.000 -2.025 0.000 0.815 156 A HN 1.592 nan 8.150 nan 0.000 0.449 157 G N -0.836 107.662 108.800 -0.503 0.000 2.422 157 G HA2 0.063 4.022 3.960 -0.002 0.000 0.218 157 G HA3 0.063 4.022 3.960 -0.002 0.000 0.218 157 G C 1.460 176.174 174.900 -0.309 0.000 1.140 157 G CA 1.163 46.017 45.100 -0.409 0.000 0.775 157 G HN 0.714 nan 8.290 nan 0.000 0.545 158 G N 0.772 109.403 108.800 -0.282 0.000 2.422 158 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.218 158 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.218 158 G C 1.661 176.441 174.900 -0.199 0.000 1.140 158 G CA 1.087 46.058 45.100 -0.215 0.000 0.775 158 G HN 0.502 nan 8.290 nan 0.000 0.545 159 N N 0.831 119.412 118.700 -0.197 0.000 2.106 159 N HA -0.043 4.696 4.740 -0.002 0.000 0.188 159 N C 2.276 177.702 175.510 -0.140 0.000 1.029 159 N CA 0.825 53.797 53.050 -0.129 0.000 0.848 159 N CB -0.292 38.240 38.487 0.076 0.000 1.007 159 N HN 0.338 nan 8.380 nan 0.000 0.423 160 L N 0.812 121.909 121.223 -0.211 0.000 2.046 160 L HA -0.102 4.237 4.340 -0.002 0.000 0.208 160 L C 2.754 179.381 176.870 -0.405 0.000 1.077 160 L CA 1.323 55.929 54.840 -0.389 0.000 0.747 160 L CB -0.570 41.048 42.059 -0.735 0.000 0.896 160 L HN 0.203 nan 8.230 nan 0.000 0.432 161 A N -0.072 122.621 122.820 -0.212 0.000 1.930 161 A HA -0.109 4.210 4.320 -0.002 0.000 0.217 161 A C 2.524 180.061 177.584 -0.079 0.000 1.175 161 A CA 1.573 53.600 52.037 -0.016 0.000 0.627 161 A CB -0.558 18.475 19.000 0.056 0.000 0.815 161 A HN 0.397 nan 8.150 nan 0.000 0.443 162 A N -0.536 122.208 122.820 -0.127 0.000 1.873 162 A HA 0.027 4.346 4.320 -0.002 0.000 0.215 162 A C 2.218 179.734 177.584 -0.113 0.000 1.186 162 A CA 1.731 53.706 52.037 -0.103 0.000 0.616 162 A CB -0.891 17.948 19.000 -0.270 0.000 0.823 162 A HN 0.364 nan 8.150 nan 0.000 0.442 163 V N -0.289 119.513 119.914 -0.185 0.000 2.358 163 V HA -0.217 3.902 4.120 -0.002 0.000 0.246 163 V C 2.724 178.566 176.094 -0.419 0.000 1.047 163 V CA 2.430 64.549 62.300 -0.300 0.000 1.035 163 V CB -1.303 30.345 31.823 -0.292 0.000 0.658 163 V HN 0.588 nan 8.190 nan 0.000 0.452 164 T N 0.008 114.382 114.554 -0.299 0.000 2.699 164 T HA -0.207 4.142 4.350 -0.002 0.000 0.268 164 T C 2.119 176.765 174.700 -0.091 0.000 1.036 164 T CA 1.954 63.946 62.100 -0.179 0.000 1.147 164 T CB -0.288 68.517 68.868 -0.105 0.000 0.862 164 T HN 0.524 nan 8.240 nan 0.000 0.446 165 S N 0.972 116.622 115.700 -0.082 0.000 2.382 165 S HA 0.003 4.472 4.470 -0.002 0.000 0.228 165 S C 2.017 176.567 174.600 -0.084 0.000 1.027 165 S CA 0.907 59.086 58.200 -0.035 0.000 0.991 165 S CB -0.361 62.834 63.200 -0.008 0.000 0.823 165 S HN 0.465 nan 8.310 nan 0.000 0.469 166 I N 0.942 121.395 120.570 -0.195 0.000 2.286 166 I HA -0.108 4.061 4.170 -0.002 0.000 0.245 166 I C 2.145 178.083 176.117 -0.299 0.000 1.104 166 I CA 0.912 62.042 61.300 -0.284 0.000 1.397 166 I CB -0.325 37.407 38.000 -0.447 0.000 1.072 166 I HN 0.211 nan 8.210 nan 0.000 0.417 167 L N 0.721 121.659 121.223 -0.476 0.000 2.046 167 L HA -0.211 4.128 4.340 -0.002 0.000 0.208 167 L C 2.857 179.557 176.870 -0.284 0.000 1.077 167 L CA 1.379 55.936 54.840 -0.472 0.000 0.747 167 L CB -0.524 41.118 42.059 -0.694 0.000 0.896 167 L HN 0.252 nan 8.230 nan 0.000 0.432 168 A N -0.201 122.577 122.820 -0.070 0.000 1.940 168 A HA -0.274 4.045 4.320 -0.002 0.000 0.219 168 A C 2.371 179.985 177.584 0.050 0.000 1.176 168 A CA 2.041 54.162 52.037 0.141 0.000 0.631 168 A CB -0.431 18.686 19.000 0.196 0.000 0.814 168 A HN 0.368 nan 8.150 nan 0.000 0.446 169 K N -0.164 120.241 120.400 0.008 0.000 2.001 169 K HA -0.158 4.161 4.320 -0.002 0.000 0.208 169 K C 1.858 178.483 176.600 0.040 0.000 1.048 169 K CA 1.558 57.865 56.287 0.033 0.000 0.932 169 K CB -0.230 32.292 32.500 0.037 0.000 0.715 169 K HN 0.592 nan 8.250 nan 0.000 0.437 170 E N 0.091 120.310 120.200 0.031 0.000 2.153 170 E HA -0.162 4.187 4.350 -0.002 0.000 0.194 170 E C 1.895 178.506 176.600 0.019 0.000 0.988 170 E CA 0.907 57.345 56.400 0.063 0.000 0.811 170 E CB 0.072 29.845 29.700 0.122 0.000 0.746 170 E HN 0.298 nan 8.360 nan 0.000 0.466 171 R N -0.552 119.926 120.500 -0.036 0.000 2.317 171 R HA 0.080 4.419 4.340 -0.002 0.000 0.208 171 R C 1.027 177.344 176.300 0.028 0.000 0.914 171 R CA 0.502 56.578 56.100 -0.039 0.000 1.060 171 R CB 0.628 30.826 30.300 -0.169 0.000 1.015 171 R HN 0.198 nan 8.270 nan 0.000 0.498 172 G N 0.601 109.427 108.800 0.044 0.000 2.147 172 G HA2 -0.194 3.766 3.960 -0.002 0.000 0.244 172 G HA3 -0.194 3.766 3.960 -0.002 0.000 0.244 172 G C 0.235 175.178 174.900 0.073 0.000 1.005 172 G CA -0.016 45.117 45.100 0.055 0.000 0.713 172 G HN 0.745 nan 8.290 nan 0.000 0.515 173 G N -1.428 107.435 108.800 0.105 0.000 2.361 173 G HA2 0.594 4.553 3.960 -0.002 0.000 0.305 173 G HA3 0.594 4.553 3.960 -0.002 0.000 0.305 173 G C -3.105 171.913 174.900 0.196 0.000 1.367 173 G CA 0.095 45.265 45.100 0.116 0.000 0.951 173 G HN 0.660 nan 8.290 nan 0.000 0.615 174 P HA 0.530 nan 4.420 nan 0.000 0.276 174 P C 0.196 177.528 177.300 0.055 0.000 1.261 174 P CA 0.239 63.368 63.100 0.049 0.000 0.800 174 P CB 1.062 32.760 31.700 -0.003 0.000 1.066 175 A N 1.512 124.359 122.820 0.044 0.000 2.520 175 A HA 0.338 4.657 4.320 -0.002 0.000 0.245 175 A C 0.137 177.754 177.584 0.055 0.000 1.072 175 A CA -0.013 52.054 52.037 0.051 0.000 0.761 175 A CB -0.834 18.193 19.000 0.045 0.000 1.004 175 A HN 0.469 nan 8.150 nan 0.000 0.499 176 L N 2.516 123.780 121.223 0.067 0.000 2.325 176 L HA 0.475 4.814 4.340 -0.002 0.000 0.281 176 L C 1.114 178.046 176.870 0.104 0.000 1.004 176 L CA -0.491 54.397 54.840 0.080 0.000 0.823 176 L CB 1.858 43.960 42.059 0.072 0.000 1.236 176 L HN 0.849 nan 8.230 nan 0.000 0.415 177 A N 3.704 126.602 122.820 0.132 0.000 2.081 177 A HA 0.203 4.522 4.320 -0.002 0.000 0.214 177 A C 0.128 177.883 177.584 0.285 0.000 1.158 177 A CA 0.870 53.005 52.037 0.164 0.000 0.724 177 A CB 0.264 19.344 19.000 0.135 0.000 0.826 177 A HN 0.557 nan 8.150 nan 0.000 0.463 178 F N -1.100 118.886 119.950 0.061 0.000 2.770 178 F HA 0.435 4.965 4.527 0.005 0.000 0.313 178 F C -1.804 174.044 175.800 0.080 0.000 1.154 178 F CA -0.940 57.103 58.000 0.072 0.000 0.923 178 F CB 1.079 40.120 39.000 0.069 0.000 1.301 178 F HN 0.202 nan 8.300 nan 0.000 0.449 179 Q N 4.336 123.715 119.800 -0.702 0.000 2.275 179 Q HA 0.590 4.929 4.340 -0.002 0.000 0.266 179 Q C -2.197 173.389 176.000 -0.689 0.000 1.002 179 Q CA -1.041 54.487 55.803 -0.459 0.000 0.761 179 Q CB 2.576 31.192 28.738 -0.203 0.000 1.255 179 Q HN 0.693 nan 8.270 nan 0.000 0.446 180 L N 4.708 125.752 121.223 -0.299 0.000 2.272 180 L HA 0.409 4.748 4.340 -0.002 0.000 0.284 180 L C -1.541 175.315 176.870 -0.022 0.000 1.045 180 L CA -0.384 54.422 54.840 -0.057 0.000 0.842 180 L CB 0.788 42.944 42.059 0.162 0.000 1.224 180 L HN 0.726 nan 8.230 nan 0.000 0.430 181 L N 6.821 128.030 121.223 -0.023 0.000 2.283 181 L HA 0.456 4.795 4.340 -0.002 0.000 0.281 181 L C -0.370 176.449 176.870 -0.086 0.000 1.033 181 L CA -0.412 54.386 54.840 -0.070 0.000 0.848 181 L CB 0.803 42.824 42.059 -0.063 0.000 1.226 181 L HN 0.490 nan 8.230 nan 0.000 0.429 182 I N 4.523 124.969 120.570 -0.206 0.000 2.322 182 I HA 0.068 4.238 4.170 -0.002 0.000 0.292 182 I C -0.080 175.625 176.117 -0.688 0.000 1.060 182 I CA -0.769 60.239 61.300 -0.487 0.000 1.309 182 I CB 0.165 37.752 38.000 -0.687 0.000 1.415 182 I HN 0.573 nan 8.210 nan 0.000 0.492 183 Y N 5.139 125.426 120.300 -0.022 0.000 2.980 183 Y HA -0.185 4.365 4.550 -0.001 0.000 0.214 183 Y C -2.380 173.556 175.900 0.060 0.000 1.147 183 Y CA -1.309 56.812 58.100 0.035 0.000 0.827 183 Y CB -2.183 36.272 38.460 -0.009 0.000 1.149 183 Y HN 0.407 nan 8.280 nan 0.000 0.449 184 P HA 0.184 nan 4.420 nan 0.000 0.278 184 P C -0.176 177.150 177.300 0.045 0.000 1.238 184 P CA -0.094 63.012 63.100 0.010 0.000 0.794 184 P CB 1.731 33.375 31.700 -0.094 0.000 0.955 185 S N -0.267 115.429 115.700 -0.008 0.000 3.489 185 S HA 0.156 4.625 4.470 -0.002 0.000 0.227 185 S C 0.976 175.546 174.600 -0.049 0.000 1.360 185 S CA -0.368 57.849 58.200 0.027 0.000 0.934 185 S CB -1.144 62.086 63.200 0.051 0.000 1.410 185 S HN 0.516 nan 8.310 nan 0.000 0.483 186 T N -0.722 113.768 114.554 -0.107 0.000 3.148 186 T HA 0.482 4.831 4.350 -0.002 0.000 0.253 186 T C 1.223 175.825 174.700 -0.163 0.000 1.134 186 T CA 0.032 61.978 62.100 -0.257 0.000 1.051 186 T CB -0.825 67.734 68.868 -0.515 0.000 0.959 186 T HN 1.470 nan 8.240 nan 0.000 0.525 187 G N 1.320 110.059 108.800 -0.102 0.000 2.782 187 G HA2 0.154 4.113 3.960 -0.002 0.000 0.228 187 G HA3 0.154 4.113 3.960 -0.002 0.000 0.228 187 G C -0.687 174.305 174.900 0.154 0.000 1.372 187 G CA -0.269 44.745 45.100 -0.144 0.000 0.862 187 G HN 1.432 nan 8.290 nan 0.000 0.547 188 Y N -3.506 116.808 120.300 0.022 0.000 2.765 188 Y HA 0.590 5.139 4.550 -0.002 0.000 0.350 188 Y C -0.832 175.124 175.900 0.094 0.000 1.196 188 Y CA -0.762 57.381 58.100 0.071 0.000 1.119 188 Y CB 0.527 39.033 38.460 0.077 0.000 1.368 188 Y HN 0.673 nan 8.280 nan 0.000 0.463 189 D N 4.468 125.028 120.400 0.267 0.000 2.349 189 D HA 0.143 4.782 4.640 -0.002 0.000 0.266 189 D C -1.383 175.082 176.300 0.276 0.000 1.293 189 D CA -1.661 52.461 54.000 0.202 0.000 0.926 189 D CB 1.254 42.190 40.800 0.226 0.000 1.090 189 D HN 0.463 nan 8.370 nan 0.000 0.502 190 P HA -0.223 nan 4.420 nan 0.000 0.217 190 P C 1.058 178.465 177.300 0.179 0.000 1.148 190 P CA 1.047 64.224 63.100 0.128 0.000 0.834 190 P CB 0.252 31.964 31.700 0.020 0.000 0.783 191 A N -0.234 122.675 122.820 0.149 0.000 1.902 191 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 191 A C 0.722 178.227 177.584 -0.131 0.000 1.181 191 A CA 1.385 53.443 52.037 0.034 0.000 0.623 191 A CB -1.434 17.635 19.000 0.115 0.000 0.818 191 A HN 0.328 nan 8.150 nan 0.000 0.443 192 H N -0.423 118.728 119.070 0.135 0.000 2.439 192 H HA 0.342 4.897 4.556 -0.001 0.000 0.239 192 H C -2.721 172.686 175.328 0.131 0.000 1.432 192 H CA -2.231 53.883 56.048 0.110 0.000 1.373 192 H CB 0.201 30.012 29.762 0.082 0.000 1.463 192 H HN 0.309 nan 8.280 nan 0.000 0.530 193 P HA 0.116 nan 4.420 nan 0.000 0.271 193 P C -2.464 174.758 177.300 -0.131 0.000 1.220 193 P CA -1.280 61.798 63.100 -0.037 0.000 0.768 193 P CB 1.178 32.896 31.700 0.030 0.000 0.848 194 P HA -0.002 nan 4.420 nan 0.000 0.269 194 P C 1.050 178.281 177.300 -0.115 0.000 1.217 194 P CA 0.041 63.047 63.100 -0.156 0.000 0.783 194 P CB 0.267 31.849 31.700 -0.197 0.000 0.898 195 A N 1.721 124.506 122.820 -0.058 0.000 1.940 195 A HA -0.195 4.124 4.320 -0.002 0.000 0.219 195 A C 2.151 179.713 177.584 -0.037 0.000 1.176 195 A CA 2.213 54.228 52.037 -0.036 0.000 0.631 195 A CB -1.731 17.257 19.000 -0.020 0.000 0.814 195 A HN 0.630 nan 8.150 nan 0.000 0.446 196 S N -0.009 115.661 115.700 -0.050 0.000 2.419 196 S HA -0.145 4.324 4.470 -0.002 0.000 0.233 196 S C 1.773 176.360 174.600 -0.022 0.000 1.016 196 S CA 1.231 59.409 58.200 -0.035 0.000 0.974 196 S CB -0.586 62.591 63.200 -0.039 0.000 0.786 196 S HN 0.346 nan 8.310 nan 0.000 0.492 197 I N 2.583 123.116 120.570 -0.063 0.000 2.091 197 I HA -0.162 4.007 4.170 -0.002 0.000 0.239 197 I C 2.959 179.086 176.117 0.016 0.000 1.061 197 I CA 1.893 63.167 61.300 -0.043 0.000 1.317 197 I CB -1.339 36.593 38.000 -0.113 0.000 1.031 197 I HN 0.505 nan 8.210 nan 0.000 0.401 198 E N 0.815 121.022 120.200 0.012 0.000 2.158 198 E HA -0.220 4.129 4.350 -0.002 0.000 0.191 198 E C 2.060 178.692 176.600 0.054 0.000 0.982 198 E CA 0.835 57.256 56.400 0.035 0.000 0.823 198 E CB 0.062 29.777 29.700 0.025 0.000 0.766 198 E HN 0.512 nan 8.360 nan 0.000 0.468 199 E N 0.229 120.457 120.200 0.047 0.000 2.058 199 E HA -0.155 4.194 4.350 -0.002 0.000 0.194 199 E C 0.676 177.361 176.600 0.141 0.000 0.997 199 E CA 1.061 57.503 56.400 0.070 0.000 0.801 199 E CB 0.105 29.824 29.700 0.032 0.000 0.746 199 E HN 0.147 nan 8.360 nan 0.000 0.450 200 N N -0.412 118.375 118.700 0.145 0.000 2.389 200 N HA 0.148 4.887 4.740 -0.002 0.000 0.260 200 N C 0.261 175.922 175.510 0.252 0.000 1.191 200 N CA 0.401 53.618 53.050 0.279 0.000 0.885 200 N CB 1.308 39.899 38.487 0.173 0.000 1.162 200 N HN 0.107 nan 8.380 nan 0.000 0.512 201 A N 0.264 123.177 122.820 0.156 0.000 2.121 201 A HA -0.041 4.278 4.320 -0.002 0.000 0.218 201 A C 0.807 178.442 177.584 0.085 0.000 1.154 201 A CA 1.153 53.255 52.037 0.108 0.000 0.679 201 A CB 0.253 19.299 19.000 0.076 0.000 0.795 201 A HN 0.137 nan 8.150 nan 0.000 0.458 202 E N -3.316 116.927 120.200 0.071 0.000 2.393 202 E HA 0.448 4.797 4.350 -0.002 0.000 0.273 202 E C 0.489 176.961 176.600 -0.214 0.000 0.918 202 E CA -0.284 56.097 56.400 -0.032 0.000 0.773 202 E CB 1.443 31.116 29.700 -0.044 0.000 1.275 202 E HN 0.519 nan 8.360 nan 0.000 0.451 203 G N 0.830 109.476 108.800 -0.256 0.000 2.212 203 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.266 203 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.266 203 G C 0.055 174.633 174.900 -0.537 0.000 0.978 203 G CA 0.688 45.510 45.100 -0.464 0.000 0.632 203 G HN 0.472 nan 8.290 nan 0.000 0.537 204 Y N -0.658 119.665 120.300 0.040 0.000 2.631 204 Y HA 0.524 5.074 4.550 -0.001 0.000 0.361 204 Y C 1.290 177.237 175.900 0.079 0.000 0.941 204 Y CA -0.430 57.702 58.100 0.053 0.000 1.327 204 Y CB 0.286 38.805 38.460 0.098 0.000 1.299 204 Y HN 0.299 nan 8.280 nan 0.000 0.578 205 L N -0.785 120.532 121.223 0.155 0.000 3.604 205 L HA -0.357 3.982 4.340 -0.002 0.000 0.053 205 L C -0.178 176.775 176.870 0.138 0.000 4.343 205 L CA 1.578 56.511 54.840 0.155 0.000 0.628 205 L CB -1.015 41.175 42.059 0.218 0.000 3.503 205 L HN 0.396 nan 8.230 nan 0.000 0.843 206 L N 1.857 123.185 121.223 0.174 0.000 2.385 206 L HA 0.489 4.828 4.340 -0.002 0.000 0.281 206 L C 0.568 177.497 176.870 0.098 0.000 1.106 206 L CA 1.155 56.072 54.840 0.129 0.000 0.856 206 L CB 0.293 42.389 42.059 0.061 0.000 1.186 206 L HN 0.577 nan 8.230 nan 0.000 0.453 207 T N 0.956 115.544 114.554 0.058 0.000 2.937 207 T HA 0.562 4.911 4.350 -0.002 0.000 0.283 207 T C 1.165 175.898 174.700 0.054 0.000 1.012 207 T CA -0.292 61.838 62.100 0.050 0.000 0.997 207 T CB 1.234 70.109 68.868 0.012 0.000 1.136 207 T HN 0.519 nan 8.240 nan 0.000 0.551 208 G N -0.209 108.627 108.800 0.060 0.000 2.422 208 G HA2 0.073 4.032 3.960 -0.002 0.000 0.218 208 G HA3 0.073 4.032 3.960 -0.002 0.000 0.218 208 G C 1.477 176.420 174.900 0.072 0.000 1.146 208 G CA 0.608 45.754 45.100 0.078 0.000 0.769 208 G HN 0.994 nan 8.290 nan 0.000 0.547 209 G N 0.532 109.356 108.800 0.040 0.000 2.404 209 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.215 209 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.215 209 G C 1.769 176.684 174.900 0.026 0.000 1.174 209 G CA 1.017 46.138 45.100 0.035 0.000 0.780 209 G HN 0.391 nan 8.290 nan 0.000 0.537 210 M N 0.873 120.439 119.600 -0.055 0.000 2.117 210 M HA -0.085 4.394 4.480 -0.002 0.000 0.262 210 M C 2.742 178.926 176.300 -0.193 0.000 1.065 210 M CA 1.716 56.888 55.300 -0.214 0.000 1.114 210 M CB -0.094 32.343 32.600 -0.271 0.000 1.361 210 M HN 0.250 nan 8.290 nan 0.000 0.408 211 S N 1.199 116.920 115.700 0.035 0.000 2.353 211 S HA -0.168 4.301 4.470 -0.002 0.000 0.222 211 S C 1.756 176.529 174.600 0.289 0.000 1.035 211 S CA 1.530 59.878 58.200 0.247 0.000 1.025 211 S CB -0.635 62.704 63.200 0.231 0.000 0.902 211 S HN 0.520 nan 8.310 nan 0.000 0.440 212 L N -0.718 120.626 121.223 0.203 0.000 2.141 212 L HA -0.099 4.240 4.340 -0.002 0.000 0.209 212 L C 2.291 179.277 176.870 0.192 0.000 1.094 212 L CA 1.146 56.098 54.840 0.185 0.000 0.763 212 L CB -0.433 41.708 42.059 0.137 0.000 0.908 212 L HN 0.452 nan 8.230 nan 0.000 0.437 213 W N 0.652 121.953 121.300 0.000 0.000 2.381 213 W HA -0.178 4.481 4.660 -0.002 0.000 0.301 213 W C 2.228 178.826 176.519 0.133 0.000 1.205 213 W CA 1.315 58.657 57.345 -0.005 0.000 1.285 213 W CB -0.347 29.039 29.460 -0.123 0.000 1.133 213 W HN -0.052 nan 8.180 nan 0.000 0.521 214 F N 0.263 120.401 119.950 0.314 0.000 2.095 214 F HA -0.290 4.236 4.527 -0.001 0.000 0.298 214 F C 2.291 178.150 175.800 0.098 0.000 1.104 214 F CA 1.197 59.324 58.000 0.213 0.000 1.232 214 F CB -0.701 38.547 39.000 0.414 0.000 0.987 214 F HN -0.193 nan 8.300 nan 0.000 0.475 215 L N -0.397 121.019 121.223 0.321 0.000 2.083 215 L HA -0.234 4.105 4.340 -0.002 0.000 0.209 215 L C 1.923 178.749 176.870 -0.072 0.000 1.083 215 L CA 1.055 55.954 54.840 0.099 0.000 0.752 215 L CB -0.753 41.345 42.059 0.066 0.000 0.899 215 L HN 0.125 nan 8.230 nan 0.000 0.433 216 D N -0.323 120.013 120.400 -0.107 0.000 2.144 216 D HA -0.166 4.473 4.640 -0.002 0.000 0.199 216 D C 2.376 178.543 176.300 -0.222 0.000 0.984 216 D CA 0.994 54.887 54.000 -0.178 0.000 0.834 216 D CB -0.065 40.615 40.800 -0.200 0.000 0.955 216 D HN 0.341 nan 8.370 nan 0.000 0.465 217 Q N -0.580 119.042 119.800 -0.297 0.000 2.123 217 Q HA -0.118 4.221 4.340 -0.002 0.000 0.199 217 Q C 2.045 178.026 176.000 -0.031 0.000 0.966 217 Q CA 0.765 56.420 55.803 -0.247 0.000 0.845 217 Q CB -0.471 28.022 28.738 -0.408 0.000 0.907 217 Q HN 0.434 nan 8.270 nan 0.000 0.439 218 Y N 0.611 120.821 120.300 -0.151 0.000 2.231 218 Y HA 0.102 4.652 4.550 -0.001 0.000 0.294 218 Y C 0.859 176.619 175.900 -0.234 0.000 1.120 218 Y CA 0.288 58.288 58.100 -0.167 0.000 1.141 218 Y CB 0.053 38.357 38.460 -0.261 0.000 1.022 218 Y HN -0.091 nan 8.280 nan 0.000 0.523 219 L N 1.021 122.003 121.223 -0.402 0.000 2.439 219 L HA 0.142 4.481 4.340 -0.002 0.000 0.261 219 L C 0.981 177.669 176.870 -0.304 0.000 1.153 219 L CA -0.317 54.197 54.840 -0.544 0.000 0.808 219 L CB 0.579 42.215 42.059 -0.705 0.000 1.126 219 L HN 0.211 nan 8.230 nan 0.000 0.460 220 N N -0.178 118.372 118.700 -0.250 0.000 2.511 220 N HA 0.019 4.758 4.740 -0.002 0.000 0.190 220 N C 0.245 175.673 175.510 -0.137 0.000 1.037 220 N CA 0.529 53.491 53.050 -0.146 0.000 0.895 220 N CB 0.438 38.875 38.487 -0.083 0.000 1.149 220 N HN 0.678 nan 8.380 nan 0.000 0.437 221 S N -0.215 115.395 115.700 -0.150 0.000 2.638 221 S HA 0.392 4.861 4.470 -0.002 0.000 0.302 221 S C 0.757 175.262 174.600 -0.159 0.000 1.096 221 S CA -0.665 57.461 58.200 -0.123 0.000 0.953 221 S CB 2.064 65.216 63.200 -0.080 0.000 1.107 221 S HN -0.051 nan 8.310 nan 0.000 0.503 222 L N 1.644 122.796 121.223 -0.119 0.000 2.131 222 L HA -0.015 4.324 4.340 -0.002 0.000 0.210 222 L C 2.638 179.440 176.870 -0.113 0.000 1.092 222 L CA 2.212 56.982 54.840 -0.117 0.000 0.759 222 L CB -1.083 40.932 42.059 -0.075 0.000 0.903 222 L HN 0.990 nan 8.230 nan 0.000 0.435 223 E N -1.287 118.859 120.200 -0.090 0.000 2.268 223 E HA -0.243 4.106 4.350 -0.002 0.000 0.195 223 E C 1.525 178.080 176.600 -0.076 0.000 0.995 223 E CA 1.206 57.565 56.400 -0.069 0.000 0.836 223 E CB -0.428 29.241 29.700 -0.052 0.000 0.763 223 E HN 0.582 nan 8.360 nan 0.000 0.491 224 E N 0.728 120.846 120.200 -0.137 0.000 2.478 224 E HA -0.035 4.314 4.350 -0.002 0.000 0.198 224 E C 1.847 178.270 176.600 -0.294 0.000 1.046 224 E CA 0.175 56.456 56.400 -0.198 0.000 0.870 224 E CB -0.044 29.422 29.700 -0.391 0.000 0.818 224 E HN 0.375 nan 8.360 nan 0.000 0.527 225 L N 0.492 121.573 121.223 -0.236 0.000 2.265 225 L HA -0.118 4.221 4.340 -0.002 0.000 0.215 225 L C 2.131 179.094 176.870 0.155 0.000 1.117 225 L CA 1.360 56.138 54.840 -0.105 0.000 0.782 225 L CB -0.250 41.760 42.059 -0.081 0.000 0.914 225 L HN 0.236 nan 8.230 nan 0.000 0.441 226 T N -5.896 108.705 114.554 0.079 0.000 3.132 226 T HA 0.052 4.401 4.350 -0.002 0.000 0.274 226 T C 0.568 175.334 174.700 0.111 0.000 1.011 226 T CA -0.486 61.667 62.100 0.089 0.000 0.899 226 T CB -0.292 68.592 68.868 0.027 0.000 1.089 226 T HN 0.078 nan 8.240 nan 0.000 0.543 227 H N 3.121 122.213 119.070 0.037 0.000 2.929 227 H HA 0.208 4.763 4.556 -0.002 0.000 0.317 227 H C -2.023 173.369 175.328 0.107 0.000 1.031 227 H CA -1.790 54.278 56.048 0.032 0.000 1.466 227 H CB 1.713 31.505 29.762 0.050 0.000 1.482 227 H HN -0.006 nan 8.280 nan 0.000 0.561 228 P HA -0.131 nan 4.420 nan 0.000 0.221 228 P C 1.006 178.729 177.300 0.705 0.000 1.145 228 P CA 1.431 64.725 63.100 0.324 0.000 0.795 228 P CB -0.083 31.666 31.700 0.082 0.000 0.775 229 W N -2.870 118.756 121.300 0.543 0.000 3.047 229 W HA 0.100 4.759 4.660 -0.001 0.000 0.250 229 W C 1.608 178.305 176.519 0.297 0.000 1.314 229 W CA -0.564 56.958 57.345 0.295 0.000 1.540 229 W CB -0.061 29.504 29.460 0.175 0.000 1.127 229 W HN -0.025 nan 8.180 nan 0.000 0.679 230 F N -0.438 119.662 119.950 0.251 0.000 2.514 230 F HA 0.282 4.809 4.527 -0.001 0.000 0.281 230 F C 1.160 176.981 175.800 0.035 0.000 1.060 230 F CA 0.615 58.567 58.000 -0.080 0.000 1.397 230 F CB -0.093 38.572 39.000 -0.558 0.000 1.129 230 F HN -0.402 nan 8.300 nan 0.000 0.620 231 S N 3.145 118.776 115.700 -0.115 0.000 2.150 231 S HA 0.341 4.810 4.470 -0.002 0.000 0.171 231 S C -1.787 172.856 174.600 0.071 0.000 1.620 231 S CA -1.596 56.487 58.200 -0.195 0.000 1.190 231 S CB 0.226 63.343 63.200 -0.139 0.000 1.102 231 S HN 0.089 nan 8.310 nan 0.000 0.464 232 P HA -0.099 nan 4.420 nan 0.000 0.221 232 P C 1.462 179.012 177.300 0.418 0.000 1.145 232 P CA 0.632 63.889 63.100 0.261 0.000 0.795 232 P CB 0.105 31.867 31.700 0.102 0.000 0.775 233 V N -0.290 119.832 119.914 0.347 0.000 2.867 233 V HA -0.140 3.979 4.120 -0.002 0.000 0.260 233 V C 2.146 178.404 176.094 0.274 0.000 1.099 233 V CA 1.294 63.865 62.300 0.451 0.000 1.122 233 V CB -0.962 31.082 31.823 0.370 0.000 0.708 233 V HN 0.015 nan 8.190 nan 0.000 0.490 234 L N -1.276 120.085 121.223 0.229 0.000 2.567 234 L HA 0.146 4.485 4.340 -0.002 0.000 0.225 234 L C 0.918 177.888 176.870 0.166 0.000 1.119 234 L CA -0.222 54.711 54.840 0.156 0.000 0.871 234 L CB -0.388 41.736 42.059 0.108 0.000 1.036 234 L HN 0.330 nan 8.230 nan 0.000 0.459 235 Y N 3.119 123.500 120.300 0.134 0.000 2.805 235 Y HA -0.033 4.516 4.550 -0.002 0.000 0.331 235 Y C -1.287 174.656 175.900 0.072 0.000 1.241 235 Y CA -1.746 56.424 58.100 0.117 0.000 1.546 235 Y CB 0.520 39.112 38.460 0.220 0.000 1.248 235 Y HN -0.078 nan 8.280 nan 0.000 0.559 236 P HA -0.162 nan 4.420 nan 0.000 0.215 236 P C -0.526 176.613 177.300 -0.270 0.000 1.157 236 P CA 1.953 64.826 63.100 -0.378 0.000 0.874 236 P CB 0.260 31.694 31.700 -0.443 0.000 0.790 237 D N -1.421 118.754 120.400 -0.375 0.000 2.408 237 D HA 0.173 4.812 4.640 -0.002 0.000 0.261 237 D C 0.447 176.928 176.300 0.301 0.000 1.190 237 D CA -0.186 53.808 54.000 -0.010 0.000 0.910 237 D CB -0.028 40.767 40.800 -0.009 0.000 1.097 237 D HN -0.145 nan 8.370 nan 0.000 0.522 238 L N 1.764 123.126 121.223 0.231 0.000 2.591 238 L HA 0.118 4.457 4.340 -0.002 0.000 0.228 238 L C 0.950 177.888 176.870 0.113 0.000 1.133 238 L CA -0.089 54.878 54.840 0.211 0.000 0.880 238 L CB -0.437 41.674 42.059 0.086 0.000 1.033 238 L HN 0.345 nan 8.230 nan 0.000 0.450 239 S N -0.307 115.452 115.700 0.099 0.000 2.572 239 S HA 0.387 4.856 4.470 -0.002 0.000 0.279 239 S C 1.282 175.927 174.600 0.075 0.000 1.341 239 S CA 0.099 58.339 58.200 0.066 0.000 1.043 239 S CB 1.317 64.548 63.200 0.051 0.000 0.887 239 S HN 0.466 nan 8.310 nan 0.000 0.516 240 G N 1.312 110.147 108.800 0.057 0.000 2.176 240 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.253 240 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.253 240 G C -0.022 174.913 174.900 0.058 0.000 0.979 240 G CA 0.177 45.312 45.100 0.058 0.000 0.641 240 G HN 0.755 nan 8.290 nan 0.000 0.530 241 L N 1.139 122.395 121.223 0.055 0.000 2.453 241 L HA 0.379 4.718 4.340 -0.002 0.000 0.261 241 L C -1.489 175.412 176.870 0.051 0.000 1.179 241 L CA -1.942 52.926 54.840 0.048 0.000 0.813 241 L CB 0.342 42.426 42.059 0.040 0.000 1.110 241 L HN -0.081 nan 8.230 nan 0.000 0.466 242 P HA 0.058 nan 4.420 nan 0.000 0.267 242 P C -2.403 174.942 177.300 0.075 0.000 1.200 242 P CA -0.810 62.336 63.100 0.077 0.000 0.772 242 P CB -0.206 31.538 31.700 0.074 0.000 0.855 243 P HA 0.132 nan 4.420 nan 0.000 0.269 243 P C -0.908 176.448 177.300 0.094 0.000 1.211 243 P CA 0.360 63.567 63.100 0.179 0.000 0.781 243 P CB 0.469 32.338 31.700 0.282 0.000 0.877 244 A N 1.362 124.219 122.820 0.062 0.000 2.566 244 A HA 0.639 4.958 4.320 -0.002 0.000 0.292 244 A C -2.001 175.624 177.584 0.067 0.000 1.112 244 A CA -0.532 51.398 52.037 -0.178 0.000 0.707 244 A CB 1.472 20.404 19.000 -0.112 0.000 1.302 244 A HN 0.532 nan 8.150 nan 0.000 0.409 245 Y N 0.812 121.016 120.300 -0.161 0.000 2.346 245 Y HA 0.726 5.277 4.550 0.000 0.000 0.332 245 Y C -1.285 174.644 175.900 0.048 0.000 0.985 245 Y CA -0.809 57.355 58.100 0.106 0.000 1.112 245 Y CB 1.260 39.932 38.460 0.354 0.000 1.170 245 Y HN 0.572 nan 8.280 nan 0.000 0.447 246 I N 5.946 126.178 120.570 -0.564 0.000 2.406 246 I HA 0.707 4.876 4.170 -0.002 0.000 0.290 246 I C -0.631 175.200 176.117 -0.476 0.000 0.999 246 I CA -1.017 60.072 61.300 -0.352 0.000 1.124 246 I CB 1.837 39.767 38.000 -0.116 0.000 1.289 246 I HN 0.791 nan 8.210 nan 0.000 0.441 247 A N 4.362 127.094 122.820 -0.146 0.000 2.318 247 A HA 0.829 5.148 4.320 -0.002 0.000 0.324 247 A C -0.135 177.622 177.584 0.288 0.000 1.170 247 A CA -0.444 51.705 52.037 0.187 0.000 0.810 247 A CB 1.074 20.368 19.000 0.489 0.000 1.198 247 A HN 0.721 nan 8.150 nan 0.000 0.484 248 T N -0.954 113.821 114.554 0.369 0.000 2.930 248 T HA 0.832 5.182 4.350 -0.002 0.000 0.290 248 T C -0.288 174.703 174.700 0.485 0.000 1.052 248 T CA -0.212 62.105 62.100 0.361 0.000 1.017 248 T CB 1.848 70.829 68.868 0.188 0.000 1.137 248 T HN 1.655 nan 8.240 nan 0.000 0.511 249 A N 1.143 124.204 122.820 0.401 0.000 2.331 249 A HA 0.575 4.894 4.320 -0.002 0.000 0.320 249 A C 1.099 178.754 177.584 0.118 0.000 1.138 249 A CA -0.713 51.532 52.037 0.347 0.000 0.790 249 A CB 1.631 20.873 19.000 0.403 0.000 1.206 249 A HN 0.934 nan 8.150 nan 0.000 0.470 250 Q N 1.688 121.484 119.800 -0.007 0.000 2.077 250 Q HA -0.194 4.146 4.340 -0.002 0.000 0.206 250 Q C -0.103 175.609 176.000 -0.481 0.000 0.989 250 Q CA 2.399 58.030 55.803 -0.287 0.000 0.853 250 Q CB -0.467 27.985 28.738 -0.477 0.000 0.907 250 Q HN 0.810 nan 8.270 nan 0.000 0.418 251 Y N 0.351 120.531 120.300 -0.200 0.000 2.882 251 Y HA 0.301 4.850 4.550 -0.002 0.000 0.361 251 Y C -0.583 175.160 175.900 -0.262 0.000 1.058 251 Y CA -0.605 57.205 58.100 -0.484 0.000 1.575 251 Y CB 0.129 38.005 38.460 -0.974 0.000 1.383 251 Y HN -0.000 nan 8.280 nan 0.000 0.515 252 D N 1.122 121.523 120.400 0.002 0.000 2.391 252 D HA 0.200 4.839 4.640 -0.002 0.000 0.245 252 D C -1.902 174.434 176.300 0.060 0.000 1.069 252 D CA -2.769 51.289 54.000 0.097 0.000 0.831 252 D CB 2.415 43.323 40.800 0.180 0.000 1.204 252 D HN -0.036 nan 8.370 nan 0.000 0.503 253 P HA -0.090 nan 4.420 nan 0.000 0.219 253 P C 1.234 178.543 177.300 0.016 0.000 1.146 253 P CA 0.736 63.862 63.100 0.044 0.000 0.808 253 P CB 0.452 32.188 31.700 0.060 0.000 0.779 254 L N -0.913 120.327 121.223 0.028 0.000 2.612 254 L HA 0.189 4.528 4.340 -0.002 0.000 0.230 254 L C 2.822 179.745 176.870 0.089 0.000 1.140 254 L CA -0.112 54.762 54.840 0.056 0.000 0.896 254 L CB -0.621 41.479 42.059 0.069 0.000 1.065 254 L HN -0.090 nan 8.230 nan 0.000 0.447 255 R N 1.021 121.565 120.500 0.074 0.000 2.094 255 R HA -0.208 4.131 4.340 -0.002 0.000 0.239 255 R C 1.293 177.621 176.300 0.048 0.000 1.137 255 R CA 2.245 58.389 56.100 0.074 0.000 0.943 255 R CB -0.005 30.307 30.300 0.020 0.000 0.850 255 R HN 0.311 nan 8.270 nan 0.000 0.433 256 D N -0.205 120.200 120.400 0.009 0.000 2.317 256 D HA -0.058 4.581 4.640 -0.002 0.000 0.211 256 D C 1.882 178.193 176.300 0.019 0.000 0.966 256 D CA 0.564 54.563 54.000 -0.001 0.000 0.876 256 D CB 0.157 40.936 40.800 -0.035 0.000 0.927 256 D HN 0.127 nan 8.370 nan 0.000 0.519 257 V N 0.845 120.776 119.914 0.027 0.000 2.358 257 V HA -0.114 4.005 4.120 -0.002 0.000 0.246 257 V C 2.552 178.717 176.094 0.118 0.000 1.047 257 V CA 1.964 64.311 62.300 0.080 0.000 1.035 257 V CB -0.872 31.019 31.823 0.113 0.000 0.658 257 V HN 0.235 nan 8.190 nan 0.000 0.452 258 G N -0.437 108.429 108.800 0.111 0.000 2.402 258 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.216 258 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.216 258 G C 1.635 176.605 174.900 0.116 0.000 1.162 258 G CA 0.982 46.154 45.100 0.121 0.000 0.777 258 G HN 0.486 nan 8.290 nan 0.000 0.539 259 K N -0.364 120.083 120.400 0.078 0.000 2.057 259 K HA -0.034 4.285 4.320 -0.002 0.000 0.207 259 K C 2.394 179.033 176.600 0.066 0.000 1.049 259 K CA 0.988 57.306 56.287 0.051 0.000 0.931 259 K CB -0.249 32.267 32.500 0.026 0.000 0.714 259 K HN 0.233 nan 8.250 nan 0.000 0.440 260 L N 0.528 121.805 121.223 0.089 0.000 2.042 260 L HA -0.194 4.145 4.340 -0.002 0.000 0.210 260 L C 2.110 179.066 176.870 0.143 0.000 1.076 260 L CA 1.700 56.603 54.840 0.104 0.000 0.749 260 L CB -0.688 41.447 42.059 0.126 0.000 0.893 260 L HN 0.256 nan 8.230 nan 0.000 0.432 261 Y N -0.319 120.005 120.300 0.040 0.000 2.263 261 Y HA -0.102 4.447 4.550 -0.002 0.000 0.292 261 Y C 2.373 178.286 175.900 0.022 0.000 1.130 261 Y CA 1.109 59.231 58.100 0.037 0.000 1.179 261 Y CB -0.530 37.949 38.460 0.032 0.000 0.998 261 Y HN 0.247 nan 8.280 nan 0.000 0.532 262 A N 0.266 123.117 122.820 0.052 0.000 1.908 262 A HA -0.191 4.128 4.320 -0.002 0.000 0.218 262 A C 2.143 179.690 177.584 -0.062 0.000 1.181 262 A CA 1.916 53.937 52.037 -0.027 0.000 0.627 262 A CB -0.542 18.459 19.000 0.001 0.000 0.818 262 A HN 0.527 nan 8.150 nan 0.000 0.445 263 E N 0.012 120.194 120.200 -0.031 0.000 2.051 263 E HA -0.174 4.175 4.350 -0.002 0.000 0.192 263 E C 2.396 178.962 176.600 -0.058 0.000 0.991 263 E CA 1.242 57.624 56.400 -0.030 0.000 0.799 263 E CB -0.620 29.078 29.700 -0.004 0.000 0.748 263 E HN 0.588 nan 8.360 nan 0.000 0.449 264 A N 1.724 124.494 122.820 -0.084 0.000 1.908 264 A HA -0.160 4.159 4.320 -0.002 0.000 0.218 264 A C 2.412 179.902 177.584 -0.157 0.000 1.181 264 A CA 1.208 53.181 52.037 -0.107 0.000 0.627 264 A CB -0.795 18.138 19.000 -0.111 0.000 0.818 264 A HN 0.136 nan 8.150 nan 0.000 0.445 265 L N -0.626 120.440 121.223 -0.263 0.000 2.017 265 L HA -0.225 4.114 4.340 -0.002 0.000 0.208 265 L C 2.582 179.394 176.870 -0.098 0.000 1.073 265 L CA 1.824 56.533 54.840 -0.218 0.000 0.745 265 L CB -0.676 41.222 42.059 -0.267 0.000 0.894 265 L HN 0.573 nan 8.230 nan 0.000 0.432 266 N N 0.522 119.177 118.700 -0.075 0.000 2.084 266 N HA -0.207 4.533 4.740 -0.002 0.000 0.190 266 N C 1.749 177.243 175.510 -0.026 0.000 1.030 266 N CA 1.498 54.527 53.050 -0.035 0.000 0.849 266 N CB -0.001 38.472 38.487 -0.024 0.000 1.012 266 N HN 0.132 nan 8.380 nan 0.000 0.423 267 K N -0.542 119.839 120.400 -0.032 0.000 2.211 267 K HA -0.015 4.304 4.320 -0.002 0.000 0.204 267 K C 1.368 177.958 176.600 -0.016 0.000 1.047 267 K CA 1.103 57.377 56.287 -0.021 0.000 0.935 267 K CB -0.102 32.385 32.500 -0.021 0.000 0.728 267 K HN 0.294 nan 8.250 nan 0.000 0.452 268 A N 0.224 123.030 122.820 -0.023 0.000 2.278 268 A HA 0.223 4.542 4.320 -0.002 0.000 0.212 268 A C 1.338 178.923 177.584 0.001 0.000 1.213 268 A CA 0.703 52.735 52.037 -0.008 0.000 0.840 268 A CB -0.274 18.721 19.000 -0.008 0.000 0.866 268 A HN 0.399 nan 8.150 nan 0.000 0.489 269 G N -1.573 107.227 108.800 -0.001 0.000 2.179 269 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.260 269 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.260 269 G C 0.206 175.114 174.900 0.014 0.000 0.977 269 G CA 0.197 45.302 45.100 0.008 0.000 0.641 269 G HN 0.777 nan 8.290 nan 0.000 0.533 270 V N 1.562 121.479 119.914 0.005 0.000 2.498 270 V HA 0.357 4.476 4.120 -0.002 0.000 0.279 270 V C 1.077 177.185 176.094 0.022 0.000 1.048 270 V CA -0.249 62.060 62.300 0.014 0.000 0.967 270 V CB 1.609 33.429 31.823 -0.005 0.000 0.988 270 V HN 0.457 nan 8.190 nan 0.000 0.473 271 K N 4.067 124.496 120.400 0.048 0.000 2.451 271 K HA 0.383 4.703 4.320 -0.002 0.000 0.280 271 K C -0.960 175.687 176.600 0.078 0.000 1.020 271 K CA 0.043 56.370 56.287 0.067 0.000 1.008 271 K CB 0.830 33.385 32.500 0.092 0.000 0.917 271 K HN 0.503 nan 8.250 nan 0.000 0.478 272 V N 3.912 123.868 119.914 0.070 0.000 2.817 272 V HA 0.283 4.402 4.120 -0.002 0.000 0.303 272 V C -1.765 174.376 176.094 0.078 0.000 1.151 272 V CA -0.642 61.700 62.300 0.070 0.000 0.929 272 V CB 1.909 33.737 31.823 0.008 0.000 1.030 272 V HN 1.011 nan 8.190 nan 0.000 0.427 273 E N 5.872 126.144 120.200 0.119 0.000 2.187 273 E HA 0.666 5.015 4.350 -0.002 0.000 0.268 273 E C -1.533 175.043 176.600 -0.040 0.000 0.896 273 E CA -0.731 55.737 56.400 0.113 0.000 0.766 273 E CB 2.091 31.958 29.700 0.278 0.000 1.142 273 E HN 0.788 nan 8.360 nan 0.000 0.408 274 I N 3.541 124.064 120.570 -0.080 0.000 2.533 274 I HA 0.359 4.528 4.170 -0.002 0.000 0.290 274 I C -1.648 174.385 176.117 -0.140 0.000 1.056 274 I CA -0.423 60.764 61.300 -0.187 0.000 1.057 274 I CB 1.409 39.350 38.000 -0.098 0.000 1.240 274 I HN 0.649 nan 8.210 nan 0.000 0.423 275 E N 4.748 124.832 120.200 -0.193 0.000 2.292 275 E HA 0.370 4.719 4.350 -0.002 0.000 0.272 275 E C -1.547 174.938 176.600 -0.191 0.000 0.881 275 E CA -1.007 55.288 56.400 -0.173 0.000 0.754 275 E CB 2.015 31.609 29.700 -0.176 0.000 1.201 275 E HN 0.513 nan 8.360 nan 0.000 0.425 276 N N 2.159 120.741 118.700 -0.197 0.000 2.456 276 N HA 0.275 5.014 4.740 -0.002 0.000 0.288 276 N C -1.711 173.647 175.510 -0.253 0.000 1.059 276 N CA -0.510 52.485 53.050 -0.092 0.000 0.946 276 N CB 0.569 39.023 38.487 -0.055 0.000 1.150 276 N HN 0.386 nan 8.380 nan 0.000 0.479 277 F N 2.157 122.136 119.950 0.050 0.000 2.335 277 F HA 0.264 4.789 4.527 -0.003 0.000 0.365 277 F C 1.490 177.264 175.800 -0.044 0.000 1.122 277 F CA -0.475 57.514 58.000 -0.019 0.000 1.151 277 F CB 1.022 39.954 39.000 -0.113 0.000 1.282 277 F HN 0.607 nan 8.300 nan 0.000 0.513 278 E N 1.065 121.281 120.200 0.028 0.000 2.233 278 E HA -0.220 4.129 4.350 -0.002 0.000 0.199 278 E C 0.383 177.026 176.600 0.071 0.000 1.004 278 E CA 1.469 57.866 56.400 -0.005 0.000 0.819 278 E CB 0.061 29.749 29.700 -0.020 0.000 0.738 278 E HN 0.599 nan 8.360 nan 0.000 0.478 279 D N -0.508 119.960 120.400 0.113 0.000 2.501 279 D HA 0.170 4.809 4.640 -0.002 0.000 0.224 279 D C 0.129 176.491 176.300 0.102 0.000 1.202 279 D CA 0.093 54.191 54.000 0.165 0.000 0.829 279 D CB 0.662 41.502 40.800 0.065 0.000 1.023 279 D HN 0.076 nan 8.370 nan 0.000 0.499 280 L N 0.801 122.080 121.223 0.094 0.000 2.313 280 L HA 0.579 4.918 4.340 -0.002 0.000 0.268 280 L C 0.469 177.447 176.870 0.178 0.000 1.010 280 L CA -1.257 53.588 54.840 0.008 0.000 0.814 280 L CB 1.956 43.802 42.059 -0.355 0.000 1.304 280 L HN -0.151 nan 8.230 nan 0.000 0.441 281 I N -3.007 117.664 120.570 0.169 0.000 3.217 281 I HA 0.469 4.638 4.170 -0.002 0.000 0.308 281 I C -0.209 176.010 176.117 0.169 0.000 1.091 281 I CA -0.875 60.535 61.300 0.182 0.000 1.013 281 I CB 1.314 39.403 38.000 0.149 0.000 1.250 281 I HN 0.465 nan 8.210 nan 0.000 0.496 282 H N 0.542 119.591 119.070 -0.035 0.000 2.790 282 H HA 0.380 4.935 4.556 -0.001 0.000 0.358 282 H C 1.008 176.066 175.328 -0.451 0.000 1.103 282 H CA 1.356 57.181 56.048 -0.372 0.000 1.426 282 H CB 0.828 30.484 29.762 -0.176 0.000 1.424 282 H HN 0.975 nan 8.280 nan 0.000 0.599 283 G N 3.896 111.722 108.800 -1.624 0.000 2.153 283 G HA2 -0.376 3.583 3.960 -0.002 0.000 0.252 283 G HA3 -0.376 3.583 3.960 -0.002 0.000 0.252 283 G C 0.894 175.732 174.900 -0.103 0.000 0.994 283 G CA 0.692 45.401 45.100 -0.651 0.000 0.698 283 G HN 0.766 nan 8.290 nan 0.000 0.521 284 F N -0.503 119.413 119.950 -0.058 0.000 2.307 284 F HA 0.279 4.805 4.527 -0.003 0.000 0.301 284 F C 2.261 178.243 175.800 0.302 0.000 1.076 284 F CA 1.008 59.133 58.000 0.208 0.000 1.383 284 F CB -1.033 38.002 39.000 0.059 0.000 1.055 284 F HN 0.360 nan 8.300 nan 0.000 0.526 285 A N 0.551 123.456 122.820 0.142 0.000 1.978 285 A HA -0.191 4.128 4.320 -0.002 0.000 0.220 285 A C 2.067 179.741 177.584 0.150 0.000 1.170 285 A CA 1.487 53.617 52.037 0.155 0.000 0.636 285 A CB -0.697 18.274 19.000 -0.048 0.000 0.810 285 A HN 0.475 nan 8.150 nan 0.000 0.448 286 Q N -1.257 118.592 119.800 0.083 0.000 2.437 286 Q HA -0.036 4.303 4.340 -0.002 0.000 0.210 286 Q C 0.488 176.404 176.000 -0.140 0.000 0.972 286 Q CA 0.825 56.566 55.803 -0.104 0.000 0.903 286 Q CB -0.478 28.126 28.738 -0.224 0.000 0.967 286 Q HN 0.785 nan 8.270 nan 0.000 0.486 287 F N -1.012 118.999 119.950 0.100 0.000 2.639 287 F HA 0.101 4.627 4.527 -0.002 0.000 0.300 287 F C 0.444 176.293 175.800 0.083 0.000 1.109 287 F CA -1.052 56.996 58.000 0.081 0.000 1.335 287 F CB -0.186 38.864 39.000 0.083 0.000 1.014 287 F HN -0.053 nan 8.300 nan 0.000 0.537 288 Y N 2.096 122.474 120.300 0.131 0.000 2.810 288 Y HA 0.042 4.590 4.550 -0.002 0.000 0.332 288 Y C 1.560 177.483 175.900 0.038 0.000 1.243 288 Y CA 0.526 58.667 58.100 0.069 0.000 1.537 288 Y CB 0.529 38.991 38.460 0.004 0.000 1.265 288 Y HN 0.375 nan 8.280 nan 0.000 0.572 289 S N 1.370 116.647 115.700 -0.704 0.000 2.524 289 S HA -0.350 4.119 4.470 -0.002 0.000 0.249 289 S C 0.811 175.302 174.600 -0.183 0.000 1.261 289 S CA 1.645 59.548 58.200 -0.495 0.000 1.551 289 S CB -1.986 60.962 63.200 -0.420 0.000 1.976 289 S HN 0.747 nan 8.310 nan 0.000 0.639 290 L N 0.929 122.117 121.223 -0.059 0.000 2.202 290 L HA 0.331 4.670 4.340 -0.002 0.000 0.205 290 L C 1.427 178.331 176.870 0.055 0.000 1.083 290 L CA 1.092 55.952 54.840 0.033 0.000 0.790 290 L CB -0.004 42.130 42.059 0.125 0.000 0.942 290 L HN 0.555 nan 8.230 nan 0.000 0.452 291 S N -0.181 115.558 115.700 0.065 0.000 2.478 291 S HA 0.343 4.812 4.470 -0.002 0.000 0.312 291 S C -1.779 172.800 174.600 -0.035 0.000 1.094 291 S CA -1.690 56.517 58.200 0.012 0.000 1.081 291 S CB 1.555 64.750 63.200 -0.008 0.000 1.007 291 S HN -0.139 nan 8.310 nan 0.000 0.475 292 P HA -0.007 nan 4.420 nan 0.000 0.216 292 P C 1.527 178.799 177.300 -0.047 0.000 1.153 292 P CA 1.559 64.626 63.100 -0.054 0.000 0.848 292 P CB -0.327 31.348 31.700 -0.042 0.000 0.787 293 G N 0.383 109.149 108.800 -0.056 0.000 2.408 293 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.217 293 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.217 293 G C 1.838 176.666 174.900 -0.119 0.000 1.150 293 G CA 0.987 46.042 45.100 -0.074 0.000 0.776 293 G HN 0.374 nan 8.290 nan 0.000 0.542 294 A N 0.262 123.030 122.820 -0.087 0.000 1.929 294 A HA 0.052 4.371 4.320 -0.002 0.000 0.216 294 A C 2.521 180.172 177.584 0.112 0.000 1.176 294 A CA 2.283 54.316 52.037 -0.005 0.000 0.628 294 A CB -0.801 18.316 19.000 0.195 0.000 0.816 294 A HN 0.276 nan 8.150 nan 0.000 0.444 295 T N 0.402 114.990 114.554 0.056 0.000 2.674 295 T HA -0.151 4.198 4.350 -0.002 0.000 0.265 295 T C 1.913 176.697 174.700 0.140 0.000 1.039 295 T CA 1.834 63.969 62.100 0.060 0.000 1.150 295 T CB -0.233 68.515 68.868 -0.201 0.000 0.864 295 T HN 0.561 nan 8.240 nan 0.000 0.427 296 K N 1.185 121.617 120.400 0.054 0.000 2.097 296 K HA 0.071 4.390 4.320 -0.002 0.000 0.206 296 K C 2.678 179.328 176.600 0.083 0.000 1.049 296 K CA 1.070 57.398 56.287 0.069 0.000 0.933 296 K CB -0.274 32.254 32.500 0.047 0.000 0.717 296 K HN 0.279 nan 8.250 nan 0.000 0.442 297 A N 1.651 124.469 122.820 -0.003 0.000 1.858 297 A HA -0.166 4.153 4.320 -0.002 0.000 0.216 297 A C 2.139 179.706 177.584 -0.028 0.000 1.190 297 A CA 1.234 53.170 52.037 -0.168 0.000 0.617 297 A CB -0.608 17.911 19.000 -0.802 0.000 0.827 297 A HN 0.230 nan 8.150 nan 0.000 0.443 298 L N -0.033 121.265 121.223 0.125 0.000 2.046 298 L HA -0.105 4.234 4.340 -0.002 0.000 0.208 298 L C 2.375 179.280 176.870 0.059 0.000 1.077 298 L CA 1.838 56.756 54.840 0.131 0.000 0.747 298 L CB -0.538 41.609 42.059 0.147 0.000 0.896 298 L HN 0.150 nan 8.230 nan 0.000 0.432 299 V N -0.030 119.942 119.914 0.096 0.000 2.343 299 V HA -0.288 3.831 4.120 -0.002 0.000 0.247 299 V C 2.791 178.913 176.094 0.046 0.000 1.051 299 V CA 2.056 64.391 62.300 0.059 0.000 1.036 299 V CB -0.724 31.159 31.823 0.100 0.000 0.654 299 V HN 0.537 nan 8.190 nan 0.000 0.451 300 R N 0.016 120.571 120.500 0.092 0.000 2.073 300 R HA -0.152 4.187 4.340 -0.002 0.000 0.234 300 R C 2.306 178.638 176.300 0.053 0.000 1.134 300 R CA 1.976 58.142 56.100 0.110 0.000 0.952 300 R CB -0.363 30.083 30.300 0.243 0.000 0.850 300 R HN 0.453 nan 8.270 nan 0.000 0.433 301 I N 0.905 121.532 120.570 0.095 0.000 2.151 301 I HA -0.307 3.862 4.170 -0.002 0.000 0.243 301 I C 2.585 178.651 176.117 -0.085 0.000 1.080 301 I CA 1.515 62.821 61.300 0.011 0.000 1.339 301 I CB -0.450 37.629 38.000 0.132 0.000 1.039 301 I HN 0.346 nan 8.210 nan 0.000 0.409 302 A N 0.205 122.995 122.820 -0.050 0.000 1.933 302 A HA -0.224 4.095 4.320 -0.002 0.000 0.218 302 A C 2.175 179.711 177.584 -0.081 0.000 1.175 302 A CA 1.686 53.679 52.037 -0.073 0.000 0.628 302 A CB -0.554 18.391 19.000 -0.092 0.000 0.814 302 A HN 0.484 nan 8.150 nan 0.000 0.444 303 E N -0.488 119.668 120.200 -0.073 0.000 2.274 303 E HA -0.109 4.240 4.350 -0.002 0.000 0.194 303 E C 1.712 178.238 176.600 -0.124 0.000 0.996 303 E CA 0.605 56.959 56.400 -0.076 0.000 0.840 303 E CB 0.021 29.697 29.700 -0.041 0.000 0.772 303 E HN 0.355 nan 8.360 nan 0.000 0.491 304 K N 0.669 120.950 120.400 -0.198 0.000 2.103 304 K HA -0.102 4.217 4.320 -0.002 0.000 0.204 304 K C 2.195 178.643 176.600 -0.253 0.000 1.052 304 K CA 0.487 56.599 56.287 -0.292 0.000 0.945 304 K CB -0.324 31.743 32.500 -0.722 0.000 0.722 304 K HN 0.138 nan 8.250 nan 0.000 0.443 305 L N 1.685 122.812 121.223 -0.159 0.000 2.083 305 L HA -0.097 4.242 4.340 -0.002 0.000 0.209 305 L C 2.527 179.288 176.870 -0.181 0.000 1.083 305 L CA 1.594 56.372 54.840 -0.104 0.000 0.752 305 L CB -0.396 41.683 42.059 0.035 0.000 0.899 305 L HN 0.052 nan 8.230 nan 0.000 0.433 306 R N -0.446 119.975 120.500 -0.131 0.000 2.073 306 R HA -0.181 4.158 4.340 -0.002 0.000 0.234 306 R C 1.835 178.056 176.300 -0.132 0.000 1.134 306 R CA 2.057 58.094 56.100 -0.105 0.000 0.952 306 R CB -0.463 29.792 30.300 -0.076 0.000 0.850 306 R HN 0.444 nan 8.270 nan 0.000 0.433 307 D N 0.317 120.625 120.400 -0.154 0.000 2.144 307 D HA -0.116 4.523 4.640 -0.002 0.000 0.199 307 D C 1.710 177.885 176.300 -0.207 0.000 0.984 307 D CA 1.423 55.335 54.000 -0.146 0.000 0.834 307 D CB -0.221 40.507 40.800 -0.120 0.000 0.955 307 D HN 0.419 nan 8.370 nan 0.000 0.465 308 A N 0.433 123.026 122.820 -0.377 0.000 1.969 308 A HA -0.029 4.290 4.320 -0.002 0.000 0.218 308 A C 2.112 179.490 177.584 -0.344 0.000 1.169 308 A CA 0.703 52.415 52.037 -0.541 0.000 0.635 308 A CB -0.408 17.711 19.000 -1.467 0.000 0.810 308 A HN 0.219 nan 8.150 nan 0.000 0.445 309 L N -0.720 120.351 121.223 -0.253 0.000 2.628 309 L HA 0.282 4.622 4.340 -0.002 0.000 0.229 309 L C 1.355 178.190 176.870 -0.059 0.000 1.137 309 L CA -0.150 54.626 54.840 -0.107 0.000 0.909 309 L CB -0.437 41.593 42.059 -0.048 0.000 1.137 309 L HN 0.373 nan 8.230 nan 0.000 0.470 310 A N 0.000 122.775 122.820 -0.076 0.000 2.254 310 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 310 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 310 A CB 0.000 18.971 19.000 -0.049 0.000 0.831 310 A HN 0.000 nan 8.150 nan 0.000 0.486