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 3ejx_1_C DATA FIRST_RESID 25 DATA SEQUENCE GVLHFVKYHG LGNDFILVDN RDSSEPKITQ EQAAKLCDRN FGVGADGVIF DATA SEQUENCE AMPGVNGTDY AMRIFNSDGS EPEMCGNGVR CFARFIAELE NLQGKHSFTI DATA SEQUENCE HTGAGLIVPE IQDDGQVKVD MGTPILKAQD VPTKLSGNKG EAVVEAELVV DATA SEQUENCE DGVSWNVTCV SMGNPHCITF GKKGGPNLKV DDLNLPEIGP KFEHHEMFPA DATA SEQUENCE RTNTEFVEVL SRSHLKMRVW ERGAGATLAC GTGACALVVA AVLEGRADRK DATA SEQUENCE CTVDLPGGPL EIEWKQEDNH IYMTGPAEAV FYGSALL 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 25 G HA2 0.000 nan 3.960 nan 0.000 0.244 25 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 25 G C 0.000 174.916 174.900 0.027 0.000 0.946 25 G CA 0.000 45.123 45.100 0.039 0.000 0.502 26 V N 0.103 120.026 119.914 0.016 0.000 2.760 26 V HA 0.680 4.799 4.120 -0.001 0.000 0.309 26 V C -1.001 175.047 176.094 -0.077 0.000 1.077 26 V CA -0.713 61.556 62.300 -0.051 0.000 0.910 26 V CB 1.756 33.509 31.823 -0.117 0.000 1.008 26 V HN 0.924 nan 8.190 nan 0.000 0.424 27 L N 4.541 125.731 121.223 -0.056 0.000 2.305 27 L HA 0.626 4.966 4.340 -0.001 0.000 0.284 27 L C -0.380 176.507 176.870 0.029 0.000 1.013 27 L CA 0.135 54.998 54.840 0.038 0.000 0.819 27 L CB 1.100 43.226 42.059 0.113 0.000 1.227 27 L HN 0.639 nan 8.230 nan 0.000 0.417 28 H N 5.837 125.038 119.070 0.220 0.000 2.502 28 H HA 0.580 5.135 4.556 -0.001 0.000 0.327 28 H C -0.830 174.629 175.328 0.219 0.000 1.099 28 H CA 0.135 56.276 56.048 0.153 0.000 1.323 28 H CB 1.204 31.020 29.762 0.091 0.000 1.450 28 H HN 0.663 nan 8.280 nan 0.000 0.502 29 F N -0.832 119.184 119.950 0.110 0.000 2.817 29 F HA 0.567 5.094 4.527 0.000 0.000 0.317 29 F C -1.938 173.793 175.800 -0.115 0.000 1.168 29 F CA -1.085 56.898 58.000 -0.028 0.000 0.911 29 F CB 0.678 39.602 39.000 -0.126 0.000 1.337 29 F HN 0.134 nan 8.300 nan 0.000 0.464 30 V N 1.602 121.442 119.914 -0.122 0.000 2.588 30 V HA 0.515 4.634 4.120 -0.001 0.000 0.304 30 V C -0.786 175.123 176.094 -0.310 0.000 1.042 30 V CA -0.828 61.208 62.300 -0.440 0.000 0.877 30 V CB 1.687 33.294 31.823 -0.360 0.000 0.996 30 V HN 0.789 nan 8.190 nan 0.000 0.425 31 K N 3.367 123.387 120.400 -0.633 0.000 2.201 31 K HA 0.601 4.921 4.320 -0.001 0.000 0.278 31 K C -1.614 174.744 176.600 -0.403 0.000 1.027 31 K CA 0.006 55.996 56.287 -0.496 0.000 0.909 31 K CB 0.599 32.512 32.500 -0.979 0.000 1.062 31 K HN 0.533 nan 8.250 nan 0.000 0.465 32 Y N 1.561 121.748 120.300 -0.190 0.000 2.634 32 Y HA 0.410 4.960 4.550 0.000 0.000 0.340 32 Y C -0.511 175.408 175.900 0.032 0.000 1.058 32 Y CA -0.578 57.460 58.100 -0.103 0.000 1.081 32 Y CB 1.880 40.268 38.460 -0.119 0.000 1.295 32 Y HN 0.808 nan 8.280 nan 0.000 0.487 33 H N -1.616 117.567 119.070 0.189 0.000 2.996 33 H HA 0.742 5.297 4.556 -0.002 0.000 0.368 33 H C -1.101 174.321 175.328 0.158 0.000 1.185 33 H CA -1.423 54.700 56.048 0.124 0.000 1.160 33 H CB 1.681 31.456 29.762 0.022 0.000 1.820 33 H HN 0.813 nan 8.280 nan 0.000 0.547 34 G N 2.597 111.533 108.800 0.226 0.000 2.744 34 G HA2 0.489 4.448 3.960 -0.001 0.000 0.309 34 G HA3 0.489 4.448 3.960 -0.001 0.000 0.309 34 G C -0.097 174.941 174.900 0.231 0.000 1.328 34 G CA -0.956 44.239 45.100 0.159 0.000 1.034 34 G HN 0.940 nan 8.290 nan 0.000 0.518 35 L N 1.021 122.406 121.223 0.270 0.000 3.843 35 L HA -0.305 4.034 4.340 -0.001 0.000 0.411 35 L C 1.798 178.767 176.870 0.165 0.000 1.205 35 L CA 0.822 55.787 54.840 0.208 0.000 0.945 35 L CB -1.110 41.020 42.059 0.118 0.000 1.929 35 L HN 1.378 nan 8.230 nan 0.000 0.934 36 G N -0.667 108.280 108.800 0.245 0.000 2.199 36 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.254 36 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.254 36 G C 0.163 175.032 174.900 -0.051 0.000 0.982 36 G CA 0.372 45.443 45.100 -0.048 0.000 0.632 36 G HN 0.621 nan 8.290 nan 0.000 0.529 37 N N 1.852 120.558 118.700 0.010 0.000 2.415 37 N HA 0.341 5.080 4.740 -0.001 0.000 0.250 37 N C -0.569 174.743 175.510 -0.330 0.000 1.127 37 N CA 0.066 53.031 53.050 -0.142 0.000 0.945 37 N CB 0.249 38.776 38.487 0.066 0.000 1.196 37 N HN 0.474 nan 8.380 nan 0.000 0.499 38 D N 2.994 123.075 120.400 -0.533 0.000 2.175 38 D HA 0.278 4.917 4.640 -0.001 0.000 0.248 38 D C -0.638 175.124 176.300 -0.897 0.000 1.047 38 D CA -0.125 53.611 54.000 -0.440 0.000 0.883 38 D CB 0.945 41.636 40.800 -0.181 0.000 1.180 38 D HN 0.225 nan 8.370 nan 0.000 0.438 39 F N -0.500 119.427 119.950 -0.037 0.000 2.613 39 F HA 0.444 4.970 4.527 -0.002 0.000 0.314 39 F C 0.016 175.712 175.800 -0.174 0.000 1.075 39 F CA -1.220 56.711 58.000 -0.117 0.000 0.945 39 F CB 1.914 40.832 39.000 -0.136 0.000 1.310 39 F HN 0.106 nan 8.300 nan 0.000 0.467 40 I N 3.292 123.828 120.570 -0.057 0.000 2.307 40 I HA 0.274 4.444 4.170 -0.001 0.000 0.289 40 I C -1.117 174.830 176.117 -0.283 0.000 1.021 40 I CA -0.478 60.683 61.300 -0.232 0.000 1.224 40 I CB 0.909 38.648 38.000 -0.435 0.000 1.376 40 I HN 0.241 nan 8.210 nan 0.000 0.470 41 L N 8.019 129.051 121.223 -0.319 0.000 2.289 41 L HA 0.535 4.874 4.340 -0.001 0.000 0.285 41 L C -0.176 176.365 176.870 -0.548 0.000 1.049 41 L CA -0.362 54.091 54.840 -0.645 0.000 0.804 41 L CB 1.733 43.087 42.059 -1.175 0.000 1.195 41 L HN 0.386 nan 8.230 nan 0.000 0.428 42 V N 0.688 120.340 119.914 -0.437 0.000 2.656 42 V HA 0.554 4.673 4.120 -0.001 0.000 0.307 42 V C -0.849 175.326 176.094 0.136 0.000 1.051 42 V CA -0.747 61.507 62.300 -0.077 0.000 0.893 42 V CB 1.980 33.780 31.823 -0.038 0.000 0.999 42 V HN 0.726 nan 8.190 nan 0.000 0.426 43 D N 4.265 124.846 120.400 0.301 0.000 2.344 43 D HA 0.204 4.844 4.640 -0.001 0.000 0.253 43 D C 0.128 176.531 176.300 0.171 0.000 1.255 43 D CA 0.460 54.598 54.000 0.231 0.000 0.894 43 D CB 0.435 41.318 40.800 0.139 0.000 1.067 43 D HN 0.734 nan 8.370 nan 0.000 0.492 44 N N 3.564 122.364 118.700 0.167 0.000 2.351 44 N HA 0.094 4.833 4.740 -0.001 0.000 0.254 44 N C 0.766 176.348 175.510 0.120 0.000 1.241 44 N CA -0.120 53.028 53.050 0.164 0.000 0.883 44 N CB 0.266 38.893 38.487 0.233 0.000 1.202 44 N HN 0.363 nan 8.380 nan 0.000 0.512 45 R N 0.271 120.832 120.500 0.102 0.000 2.285 45 R HA -0.056 4.284 4.340 -0.001 0.000 0.213 45 R C 1.180 177.528 176.300 0.081 0.000 1.068 45 R CA 1.172 57.338 56.100 0.111 0.000 1.004 45 R CB 0.124 30.488 30.300 0.107 0.000 0.873 45 R HN 0.378 nan 8.270 nan 0.000 0.467 46 D N -0.686 119.754 120.400 0.067 0.000 2.234 46 D HA -0.053 4.586 4.640 -0.001 0.000 0.205 46 D C 0.718 177.044 176.300 0.043 0.000 0.962 46 D CA 0.526 54.556 54.000 0.050 0.000 0.855 46 D CB 0.172 41.002 40.800 0.050 0.000 0.951 46 D HN -0.020 nan 8.370 nan 0.000 0.500 47 S N -1.150 114.577 115.700 0.045 0.000 2.595 47 S HA 0.327 4.797 4.470 -0.001 0.000 0.281 47 S C 0.123 174.734 174.600 0.019 0.000 1.117 47 S CA -0.519 57.697 58.200 0.027 0.000 0.873 47 S CB 1.981 65.194 63.200 0.020 0.000 1.108 47 S HN -0.043 nan 8.310 nan 0.000 0.477 48 S N 1.074 116.778 115.700 0.006 0.000 2.562 48 S HA 0.183 4.652 4.470 -0.001 0.000 0.221 48 S C 0.371 174.955 174.600 -0.027 0.000 0.975 48 S CA 0.215 58.414 58.200 -0.002 0.000 0.918 48 S CB -0.337 62.861 63.200 -0.002 0.000 0.772 48 S HN 0.689 nan 8.310 nan 0.000 0.531 49 E N 1.415 121.592 120.200 -0.039 0.000 2.183 49 E HA 0.413 4.762 4.350 -0.001 0.000 0.271 49 E C -2.882 173.633 176.600 -0.142 0.000 0.919 49 E CA -2.847 53.510 56.400 -0.071 0.000 0.781 49 E CB 1.375 31.054 29.700 -0.036 0.000 1.140 49 E HN 0.087 nan 8.360 nan 0.000 0.402 50 P HA -0.006 nan 4.420 nan 0.000 0.265 50 P C -0.194 176.961 177.300 -0.241 0.000 1.193 50 P CA 0.165 62.888 63.100 -0.629 0.000 0.765 50 P CB 0.582 31.609 31.700 -1.122 0.000 0.823 51 K N 2.285 122.645 120.400 -0.066 0.000 2.280 51 K HA -0.061 4.258 4.320 -0.001 0.000 0.202 51 K C 1.100 177.784 176.600 0.141 0.000 1.047 51 K CA 1.044 57.393 56.287 0.104 0.000 0.942 51 K CB -0.423 32.199 32.500 0.203 0.000 0.739 51 K HN 0.544 nan 8.250 nan 0.000 0.457 52 I N -3.161 117.530 120.570 0.202 0.000 3.042 52 I HA 0.296 4.465 4.170 -0.001 0.000 0.310 52 I C 0.035 176.306 176.117 0.257 0.000 1.117 52 I CA -1.233 60.204 61.300 0.228 0.000 1.003 52 I CB 1.994 40.165 38.000 0.284 0.000 1.228 52 I HN -0.201 nan 8.210 nan 0.000 0.443 53 T N -0.524 114.137 114.554 0.178 0.000 2.847 53 T HA 0.306 4.655 4.350 -0.001 0.000 0.279 53 T C 0.666 175.398 174.700 0.052 0.000 0.984 53 T CA -0.298 61.862 62.100 0.101 0.000 0.988 53 T CB 1.413 70.294 68.868 0.022 0.000 1.040 53 T HN 0.794 nan 8.240 nan 0.000 0.528 54 Q N -0.082 119.560 119.800 -0.264 0.000 2.119 54 Q HA -0.121 4.219 4.340 -0.001 0.000 0.201 54 Q C 2.127 178.020 176.000 -0.179 0.000 0.972 54 Q CA 1.528 57.014 55.803 -0.528 0.000 0.847 54 Q CB -0.137 28.189 28.738 -0.688 0.000 0.903 54 Q HN 0.728 nan 8.270 nan 0.000 0.433 55 E N 0.847 120.985 120.200 -0.105 0.000 2.072 55 E HA -0.176 4.173 4.350 -0.001 0.000 0.191 55 E C 1.861 178.456 176.600 -0.007 0.000 0.985 55 E CA 1.098 57.468 56.400 -0.051 0.000 0.801 55 E CB -0.035 29.641 29.700 -0.040 0.000 0.750 55 E HN 0.337 nan 8.360 nan 0.000 0.452 56 Q N -0.148 119.667 119.800 0.025 0.000 2.119 56 Q HA -0.058 4.282 4.340 -0.001 0.000 0.201 56 Q C 2.184 178.227 176.000 0.071 0.000 0.972 56 Q CA 1.279 57.113 55.803 0.052 0.000 0.847 56 Q CB -0.180 28.606 28.738 0.081 0.000 0.903 56 Q HN 0.304 nan 8.270 nan 0.000 0.433 57 A N 1.174 124.068 122.820 0.124 0.000 1.902 57 A HA -0.135 4.185 4.320 -0.001 0.000 0.217 57 A C 2.309 179.933 177.584 0.067 0.000 1.181 57 A CA 1.580 53.709 52.037 0.153 0.000 0.623 57 A CB -0.793 18.427 19.000 0.366 0.000 0.818 57 A HN 0.398 nan 8.150 nan 0.000 0.443 58 A N -0.286 122.556 122.820 0.037 0.000 1.902 58 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 58 A C 2.111 179.704 177.584 0.015 0.000 1.181 58 A CA 1.823 53.869 52.037 0.015 0.000 0.623 58 A CB -0.346 18.650 19.000 -0.006 0.000 0.818 58 A HN 0.372 nan 8.150 nan 0.000 0.443 59 K N -0.156 120.253 120.400 0.015 0.000 2.026 59 K HA -0.019 4.301 4.320 -0.001 0.000 0.208 59 K C 1.902 178.516 176.600 0.023 0.000 1.048 59 K CA 1.157 57.456 56.287 0.020 0.000 0.929 59 K CB -0.746 31.763 32.500 0.014 0.000 0.713 59 K HN 0.545 nan 8.250 nan 0.000 0.439 60 L N 0.422 121.646 121.223 0.003 0.000 2.131 60 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 60 L C 2.412 179.251 176.870 -0.052 0.000 1.092 60 L CA 0.769 55.587 54.840 -0.038 0.000 0.759 60 L CB -0.377 41.629 42.059 -0.089 0.000 0.903 60 L HN 0.145 nan 8.230 nan 0.000 0.435 61 C N -0.731 118.549 119.300 -0.033 0.000 2.500 61 C HA -0.043 4.417 4.460 -0.001 0.000 0.273 61 C C 1.244 176.223 174.990 -0.018 0.000 1.428 61 C CA -0.784 58.209 59.018 -0.043 0.000 1.766 61 C CB -1.114 26.607 27.740 -0.032 0.000 1.817 61 C HN 0.383 nan 8.230 nan 0.000 0.543 62 D N 0.853 121.265 120.400 0.021 0.000 2.450 62 D HA -0.007 4.632 4.640 -0.001 0.000 0.247 62 D C 1.020 177.338 176.300 0.028 0.000 1.162 62 D CA 0.215 54.252 54.000 0.060 0.000 0.879 62 D CB 0.543 41.437 40.800 0.157 0.000 1.163 62 D HN 0.402 nan 8.370 nan 0.000 0.472 63 R N 2.906 123.404 120.500 -0.003 0.000 2.148 63 R HA -0.040 4.299 4.340 -0.001 0.000 0.223 63 R C 1.325 177.572 176.300 -0.088 0.000 1.088 63 R CA 0.772 56.847 56.100 -0.042 0.000 0.985 63 R CB 0.214 30.483 30.300 -0.051 0.000 0.880 63 R HN 0.511 nan 8.270 nan 0.000 0.451 64 N N -0.626 117.980 118.700 -0.157 0.000 2.454 64 N HA 0.029 4.768 4.740 -0.001 0.000 0.177 64 N C 1.072 176.313 175.510 -0.448 0.000 1.049 64 N CA 0.782 53.616 53.050 -0.360 0.000 0.887 64 N CB 0.240 38.381 38.487 -0.577 0.000 1.095 64 N HN 0.132 nan 8.380 nan 0.000 0.446 65 F N 0.807 120.751 119.950 -0.010 0.000 2.746 65 F HA 0.334 4.861 4.527 -0.001 0.000 0.297 65 F C 1.734 177.530 175.800 -0.007 0.000 1.113 65 F CA -0.254 57.742 58.000 -0.007 0.000 1.367 65 F CB 0.482 39.478 39.000 -0.007 0.000 1.111 65 F HN -0.073 nan 8.300 nan 0.000 0.590 66 G N -0.558 108.313 108.800 0.117 0.000 3.212 66 G HA2 0.366 4.325 3.960 -0.001 0.000 0.188 66 G HA3 0.366 4.325 3.960 -0.001 0.000 0.188 66 G C 0.532 175.449 174.900 0.028 0.000 1.254 66 G CA -0.153 44.987 45.100 0.067 0.000 0.957 66 G HN -0.209 nan 8.290 nan 0.000 0.596 67 V N 0.534 120.448 119.914 -0.000 0.000 2.379 67 V HA 0.334 4.453 4.120 -0.001 0.000 0.245 67 V C 1.489 177.598 176.094 0.026 0.000 1.044 67 V CA 1.740 64.056 62.300 0.026 0.000 1.036 67 V CB -0.949 30.805 31.823 -0.115 0.000 0.664 67 V HN 1.924 nan 8.190 nan 0.000 0.453 68 G N -0.250 108.534 108.800 -0.026 0.000 3.436 68 G HA2 0.461 4.420 3.960 -0.001 0.000 0.685 68 G HA3 0.461 4.420 3.960 -0.001 0.000 0.685 68 G C -0.589 174.271 174.900 -0.067 0.000 1.039 68 G CA -0.209 44.870 45.100 -0.035 0.000 0.879 68 G HN 1.388 nan 8.290 nan 0.000 0.478 69 A N 1.889 124.645 122.820 -0.106 0.000 2.544 69 A HA 0.786 5.105 4.320 -0.001 0.000 0.291 69 A C 0.302 177.767 177.584 -0.198 0.000 1.055 69 A CA 0.338 52.270 52.037 -0.174 0.000 0.651 69 A CB 0.638 19.533 19.000 -0.175 0.000 1.296 69 A HN 0.459 nan 8.150 nan 0.000 0.431 70 D N -0.125 120.071 120.400 -0.340 0.000 2.348 70 D HA 0.374 5.013 4.640 -0.001 0.000 0.211 70 D C 0.809 177.045 176.300 -0.107 0.000 0.998 70 D CA 1.985 55.812 54.000 -0.288 0.000 0.873 70 D CB 0.770 41.303 40.800 -0.446 0.000 0.925 70 D HN 1.073 nan 8.370 nan 0.000 0.524 71 G N -0.970 107.811 108.800 -0.033 0.000 2.451 71 G HA2 0.404 4.364 3.960 -0.001 0.000 0.292 71 G HA3 0.404 4.364 3.960 -0.001 0.000 0.292 71 G C -1.848 173.150 174.900 0.163 0.000 1.427 71 G CA -0.571 44.651 45.100 0.202 0.000 0.792 71 G HN -0.088 nan 8.290 nan 0.000 0.498 72 V N 0.747 120.683 119.914 0.037 0.000 2.487 72 V HA 0.602 4.722 4.120 -0.001 0.000 0.298 72 V C -0.248 175.576 176.094 -0.449 0.000 1.028 72 V CA -0.539 61.612 62.300 -0.247 0.000 0.860 72 V CB 1.421 33.056 31.823 -0.313 0.000 0.991 72 V HN 0.611 nan 8.190 nan 0.000 0.427 73 I N 4.799 125.037 120.570 -0.555 0.000 2.433 73 I HA 0.520 4.689 4.170 -0.001 0.000 0.292 73 I C -1.132 174.626 176.117 -0.597 0.000 1.001 73 I CA -0.330 60.682 61.300 -0.480 0.000 1.119 73 I CB 1.822 39.608 38.000 -0.356 0.000 1.289 73 I HN 0.426 nan 8.210 nan 0.000 0.438 74 F N 4.295 124.159 119.950 -0.142 0.000 2.436 74 F HA 0.595 5.122 4.527 -0.001 0.000 0.340 74 F C 0.555 176.396 175.800 0.068 0.000 1.113 74 F CA -0.781 57.169 58.000 -0.083 0.000 1.022 74 F CB 1.591 40.516 39.000 -0.126 0.000 1.128 74 F HN 0.398 nan 8.300 nan 0.000 0.466 75 A N 6.286 129.205 122.820 0.166 0.000 2.316 75 A HA 0.687 5.006 4.320 -0.001 0.000 0.311 75 A C -0.146 177.563 177.584 0.208 0.000 1.339 75 A CA -0.560 51.528 52.037 0.085 0.000 0.960 75 A CB -0.137 18.639 19.000 -0.373 0.000 1.152 75 A HN 0.721 nan 8.150 nan 0.000 0.547 76 M N 3.116 122.904 119.600 0.312 0.000 2.811 76 M HA 0.471 4.951 4.480 -0.001 0.000 0.303 76 M C -2.531 173.931 176.300 0.269 0.000 1.227 76 M CA -2.371 53.066 55.300 0.229 0.000 0.874 76 M CB 0.918 33.616 32.600 0.162 0.000 1.681 76 M HN 0.290 nan 8.290 nan 0.000 0.500 77 P HA 0.096 nan 4.420 nan 0.000 0.269 77 P C 0.048 177.406 177.300 0.096 0.000 1.209 77 P CA 0.029 63.204 63.100 0.125 0.000 0.776 77 P CB 0.071 31.808 31.700 0.061 0.000 0.876 78 G N 1.252 110.067 108.800 0.026 0.000 2.630 78 G HA2 0.322 4.282 3.960 -0.001 0.000 0.236 78 G HA3 0.322 4.282 3.960 -0.001 0.000 0.236 78 G C -0.666 174.216 174.900 -0.030 0.000 1.248 78 G CA -0.206 44.894 45.100 -0.000 0.000 0.844 78 G HN 0.391 nan 8.290 nan 0.000 0.588 79 V N 2.371 122.246 119.914 -0.066 0.000 2.577 79 V HA 0.295 4.414 4.120 -0.001 0.000 0.303 79 V C -0.205 175.799 176.094 -0.149 0.000 1.042 79 V CA -0.987 61.204 62.300 -0.182 0.000 0.872 79 V CB 1.609 33.139 31.823 -0.488 0.000 0.998 79 V HN 0.908 nan 8.190 nan 0.000 0.423 80 N N 4.033 122.666 118.700 -0.112 0.000 2.705 80 N HA -0.220 4.520 4.740 -0.001 0.000 0.255 80 N C 1.146 176.636 175.510 -0.033 0.000 1.008 80 N CA 1.541 54.551 53.050 -0.066 0.000 0.742 80 N CB -0.958 37.489 38.487 -0.066 0.000 0.906 80 N HN 1.574 nan 8.380 nan 0.000 0.541 81 G N -2.237 106.543 108.800 -0.032 0.000 2.225 81 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.254 81 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.254 81 G C 0.363 175.257 174.900 -0.010 0.000 0.988 81 G CA 1.075 46.164 45.100 -0.019 0.000 0.625 81 G HN 1.147 nan 8.290 nan 0.000 0.527 82 T N -1.057 113.499 114.554 0.003 0.000 2.856 82 T HA 0.465 4.814 4.350 -0.001 0.000 0.306 82 T C 1.066 175.754 174.700 -0.021 0.000 1.062 82 T CA 0.516 62.636 62.100 0.032 0.000 1.083 82 T CB 1.212 70.134 68.868 0.090 0.000 0.984 82 T HN 0.012 nan 8.240 nan 0.000 0.542 83 D N 0.484 120.877 120.400 -0.011 0.000 2.117 83 D HA 0.043 4.682 4.640 -0.001 0.000 0.197 83 D C 0.088 176.056 176.300 -0.554 0.000 0.987 83 D CA 1.752 55.620 54.000 -0.220 0.000 0.829 83 D CB -0.073 40.741 40.800 0.024 0.000 0.961 83 D HN 0.694 nan 8.370 nan 0.000 0.460 84 Y N -1.513 118.871 120.300 0.141 0.000 2.744 84 Y HA 0.560 5.110 4.550 -0.001 0.000 0.330 84 Y C -0.551 175.427 175.900 0.129 0.000 1.263 84 Y CA -1.371 56.823 58.100 0.157 0.000 1.065 84 Y CB 1.469 40.093 38.460 0.274 0.000 1.306 84 Y HN -0.196 nan 8.280 nan 0.000 0.459 85 A N 1.420 124.451 122.820 0.351 0.000 2.454 85 A HA 0.873 5.192 4.320 -0.001 0.000 0.302 85 A C -1.504 176.189 177.584 0.182 0.000 1.079 85 A CA -0.790 51.382 52.037 0.224 0.000 0.731 85 A CB 1.958 21.099 19.000 0.234 0.000 1.299 85 A HN 0.742 nan 8.150 nan 0.000 0.413 86 M N 1.563 121.167 119.600 0.006 0.000 2.327 86 M HA 0.597 5.076 4.480 -0.001 0.000 0.298 86 M C -1.267 175.034 176.300 0.003 0.000 1.065 86 M CA -0.310 54.986 55.300 -0.006 0.000 0.916 86 M CB 1.651 34.000 32.600 -0.418 0.000 1.630 86 M HN 0.814 nan 8.290 nan 0.000 0.442 87 R N 3.933 124.479 120.500 0.077 0.000 2.807 87 R HA 0.790 5.129 4.340 -0.001 0.000 0.276 87 R C -1.392 174.936 176.300 0.047 0.000 0.979 87 R CA -0.821 55.294 56.100 0.025 0.000 0.928 87 R CB 2.997 33.270 30.300 -0.045 0.000 1.191 87 R HN 0.855 nan 8.270 nan 0.000 0.471 88 I N 1.312 121.874 120.570 -0.013 0.000 2.722 88 I HA 0.478 4.648 4.170 -0.001 0.000 0.295 88 I C -1.630 174.581 176.117 0.156 0.000 1.161 88 I CA -0.725 60.559 61.300 -0.027 0.000 1.032 88 I CB 1.959 39.915 38.000 -0.072 0.000 1.244 88 I HN 0.559 nan 8.210 nan 0.000 0.421 89 F N 5.266 125.305 119.950 0.148 0.000 2.482 89 F HA 0.455 4.982 4.527 -0.001 0.000 0.331 89 F C 0.536 176.377 175.800 0.068 0.000 1.115 89 F CA -1.128 56.943 58.000 0.119 0.000 0.955 89 F CB 1.622 40.726 39.000 0.174 0.000 1.136 89 F HN 0.488 nan 8.300 nan 0.000 0.452 90 N N 0.629 119.468 118.700 0.232 0.000 2.326 90 N HA -0.028 4.711 4.740 -0.001 0.000 0.239 90 N C 1.086 176.651 175.510 0.092 0.000 1.301 90 N CA 0.294 53.417 53.050 0.123 0.000 0.909 90 N CB 1.055 39.574 38.487 0.053 0.000 1.156 90 N HN 0.639 nan 8.380 nan 0.000 0.462 91 S N -0.600 115.120 115.700 0.033 0.000 2.474 91 S HA -0.153 4.317 4.470 -0.001 0.000 0.235 91 S C 0.869 175.472 174.600 0.004 0.000 0.997 91 S CA 0.960 59.164 58.200 0.006 0.000 0.949 91 S CB -0.150 63.026 63.200 -0.040 0.000 0.766 91 S HN 0.711 nan 8.310 nan 0.000 0.517 92 D N 0.254 120.655 120.400 0.002 0.000 2.339 92 D HA 0.226 4.865 4.640 -0.001 0.000 0.217 92 D C 1.434 177.727 176.300 -0.012 0.000 1.050 92 D CA 0.644 54.644 54.000 0.001 0.000 0.856 92 D CB -0.415 40.391 40.800 0.009 0.000 0.922 92 D HN 0.536 nan 8.370 nan 0.000 0.518 93 G N 0.514 109.308 108.800 -0.010 0.000 2.241 93 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.244 93 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.244 93 G C 0.471 175.288 174.900 -0.139 0.000 0.998 93 G CA 0.406 45.457 45.100 -0.082 0.000 0.621 93 G HN 0.815 nan 8.290 nan 0.000 0.519 94 S N -0.115 115.555 115.700 -0.050 0.000 2.584 94 S HA 0.498 4.967 4.470 -0.001 0.000 0.270 94 S C 0.040 174.665 174.600 0.042 0.000 1.346 94 S CA 0.452 58.631 58.200 -0.035 0.000 1.018 94 S CB 1.984 65.181 63.200 -0.005 0.000 0.899 94 S HN 0.683 nan 8.310 nan 0.000 0.542 95 E N 2.352 122.593 120.200 0.069 0.000 2.073 95 E HA 0.394 4.744 4.350 -0.001 0.000 0.269 95 E C -2.300 174.366 176.600 0.110 0.000 0.917 95 E CA -2.262 54.263 56.400 0.209 0.000 0.757 95 E CB 0.784 30.660 29.700 0.293 0.000 1.111 95 E HN 0.583 nan 8.360 nan 0.000 0.410 96 P HA 0.108 nan 4.420 nan 0.000 0.278 96 P C -0.131 177.174 177.300 0.008 0.000 1.266 96 P CA -0.235 62.877 63.100 0.020 0.000 0.807 96 P CB 0.999 32.700 31.700 0.003 0.000 1.094 97 E N -0.174 120.011 120.200 -0.025 0.000 2.474 97 E HA 0.170 4.519 4.350 -0.001 0.000 0.194 97 E C 0.724 177.279 176.600 -0.076 0.000 1.041 97 E CA 0.463 56.836 56.400 -0.044 0.000 0.874 97 E CB 0.032 29.703 29.700 -0.048 0.000 0.914 97 E HN 0.317 nan 8.360 nan 0.000 0.498 98 M N -0.120 119.437 119.600 -0.073 0.000 2.895 98 M HA 0.315 4.794 4.480 -0.001 0.000 0.271 98 M C -2.013 174.230 176.300 -0.095 0.000 1.174 98 M CA -0.818 54.420 55.300 -0.103 0.000 0.816 98 M CB 2.265 34.805 32.600 -0.102 0.000 1.647 98 M HN 0.068 nan 8.290 nan 0.000 0.506 99 C N 0.473 119.692 119.300 -0.134 0.000 2.924 99 C HA 0.616 5.076 4.460 -0.001 0.000 0.400 99 C C 1.131 176.028 174.990 -0.155 0.000 1.032 99 C CA 0.217 59.152 59.018 -0.140 0.000 1.236 99 C CB 0.486 28.085 27.740 -0.235 0.000 1.660 99 C HN 1.082 nan 8.230 nan 0.000 0.510 100 G N 3.617 112.361 108.800 -0.092 0.000 2.394 100 G HA2 -0.095 3.865 3.960 -0.001 0.000 0.214 100 G HA3 -0.095 3.865 3.960 -0.001 0.000 0.214 100 G C 1.300 176.162 174.900 -0.062 0.000 1.176 100 G CA 0.919 45.972 45.100 -0.079 0.000 0.786 100 G HN 0.765 nan 8.290 nan 0.000 0.533 101 N N 1.257 119.949 118.700 -0.013 0.000 2.166 101 N HA -0.092 4.648 4.740 -0.001 0.000 0.186 101 N C 2.348 177.830 175.510 -0.047 0.000 1.019 101 N CA 1.322 54.404 53.050 0.053 0.000 0.856 101 N CB -0.710 37.905 38.487 0.212 0.000 0.993 101 N HN 0.315 nan 8.380 nan 0.000 0.426 102 G N 0.614 109.233 108.800 -0.301 0.000 2.422 102 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.218 102 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.218 102 G C 1.611 176.322 174.900 -0.314 0.000 1.146 102 G CA 0.550 45.272 45.100 -0.630 0.000 0.769 102 G HN 0.266 nan 8.290 nan 0.000 0.547 103 V N 0.421 120.197 119.914 -0.229 0.000 2.667 103 V HA -0.013 4.106 4.120 -0.001 0.000 0.252 103 V C 2.847 178.904 176.094 -0.061 0.000 1.065 103 V CA 1.529 63.725 62.300 -0.174 0.000 1.083 103 V CB -0.353 31.342 31.823 -0.213 0.000 0.692 103 V HN 0.353 nan 8.190 nan 0.000 0.468 104 R N -1.179 119.290 120.500 -0.052 0.000 2.073 104 R HA -0.130 4.209 4.340 -0.001 0.000 0.229 104 R C 2.309 178.588 176.300 -0.036 0.000 1.120 104 R CA 1.696 57.794 56.100 -0.003 0.000 0.967 104 R CB -0.746 29.562 30.300 0.014 0.000 0.862 104 R HN 0.514 nan 8.270 nan 0.000 0.436 105 C N 0.175 119.411 119.300 -0.106 0.000 2.429 105 C HA -0.095 4.364 4.460 -0.001 0.000 0.277 105 C C 2.376 177.107 174.990 -0.433 0.000 1.262 105 C CA 0.178 59.016 59.018 -0.301 0.000 1.733 105 C CB -1.027 26.546 27.740 -0.278 0.000 2.010 105 C HN 0.419 nan 8.230 nan 0.000 0.483 106 F N 2.402 122.109 119.950 -0.405 0.000 2.095 106 F HA -0.159 4.368 4.527 -0.001 0.000 0.298 106 F C 2.379 178.002 175.800 -0.294 0.000 1.104 106 F CA 1.682 59.480 58.000 -0.335 0.000 1.232 106 F CB -0.562 38.270 39.000 -0.281 0.000 0.987 106 F HN 0.168 nan 8.300 nan 0.000 0.475 107 A N 0.368 123.257 122.820 0.117 0.000 1.902 107 A HA -0.194 4.126 4.320 -0.001 0.000 0.217 107 A C 2.337 179.929 177.584 0.015 0.000 1.181 107 A CA 1.781 53.862 52.037 0.074 0.000 0.623 107 A CB -0.683 18.465 19.000 0.248 0.000 0.818 107 A HN 0.463 nan 8.150 nan 0.000 0.443 108 R N -2.077 118.420 120.500 -0.005 0.000 2.115 108 R HA -0.009 4.330 4.340 -0.001 0.000 0.226 108 R C 2.027 178.334 176.300 0.013 0.000 1.100 108 R CA 1.286 57.416 56.100 0.050 0.000 0.980 108 R CB -0.424 29.945 30.300 0.115 0.000 0.875 108 R HN 0.663 nan 8.270 nan 0.000 0.445 109 F N 1.302 121.008 119.950 -0.407 0.000 2.102 109 F HA -0.227 4.299 4.527 -0.002 0.000 0.298 109 F C 2.020 177.597 175.800 -0.372 0.000 1.105 109 F CA 1.129 58.886 58.000 -0.405 0.000 1.239 109 F CB 0.085 38.659 39.000 -0.710 0.000 0.991 109 F HN -0.136 nan 8.300 nan 0.000 0.474 110 I N 1.068 121.287 120.570 -0.586 0.000 2.226 110 I HA -0.256 3.913 4.170 -0.001 0.000 0.245 110 I C 2.846 178.722 176.117 -0.401 0.000 1.100 110 I CA 1.447 62.282 61.300 -0.774 0.000 1.374 110 I CB -2.080 35.216 38.000 -1.173 0.000 1.057 110 I HN 0.263 nan 8.210 nan 0.000 0.413 111 A N 0.362 123.087 122.820 -0.159 0.000 1.917 111 A HA -0.219 4.100 4.320 -0.001 0.000 0.219 111 A C 2.219 179.785 177.584 -0.031 0.000 1.182 111 A CA 1.598 53.674 52.037 0.066 0.000 0.633 111 A CB -0.446 18.664 19.000 0.184 0.000 0.819 111 A HN 0.363 nan 8.150 nan 0.000 0.448 112 E N 0.003 120.163 120.200 -0.067 0.000 2.031 112 E HA -0.130 4.219 4.350 -0.001 0.000 0.193 112 E C 2.059 178.580 176.600 -0.131 0.000 0.994 112 E CA 1.087 57.456 56.400 -0.052 0.000 0.800 112 E CB -0.504 29.206 29.700 0.016 0.000 0.752 112 E HN 0.681 nan 8.360 nan 0.000 0.447 113 L N 0.667 121.720 121.223 -0.283 0.000 2.265 113 L HA -0.141 4.199 4.340 -0.001 0.000 0.215 113 L C 1.985 178.759 176.870 -0.161 0.000 1.117 113 L CA 0.985 55.654 54.840 -0.285 0.000 0.782 113 L CB -0.182 41.585 42.059 -0.487 0.000 0.914 113 L HN 0.075 nan 8.230 nan 0.000 0.441 114 E N -0.430 119.698 120.200 -0.120 0.000 2.474 114 E HA -0.034 4.316 4.350 -0.001 0.000 0.195 114 E C 0.129 176.704 176.600 -0.042 0.000 1.039 114 E CA -0.179 56.195 56.400 -0.044 0.000 0.881 114 E CB 0.202 29.917 29.700 0.024 0.000 0.970 114 E HN 0.369 nan 8.360 nan 0.000 0.486 115 N N 1.020 119.691 118.700 -0.048 0.000 2.754 115 N HA -0.177 4.562 4.740 -0.001 0.000 0.248 115 N C -0.747 174.746 175.510 -0.028 0.000 1.093 115 N CA -0.213 52.819 53.050 -0.029 0.000 0.699 115 N CB -0.863 37.611 38.487 -0.022 0.000 1.016 115 N HN 0.125 nan 8.380 nan 0.000 0.552 116 L N 0.843 122.033 121.223 -0.056 0.000 2.375 116 L HA 0.366 4.705 4.340 -0.001 0.000 0.271 116 L C 0.446 177.337 176.870 0.036 0.000 1.107 116 L CA -0.337 54.428 54.840 -0.125 0.000 0.806 116 L CB 1.327 43.103 42.059 -0.471 0.000 1.146 116 L HN 0.122 nan 8.230 nan 0.000 0.447 117 Q N 1.274 121.171 119.800 0.161 0.000 2.377 117 Q HA 0.590 4.929 4.340 -0.001 0.000 0.271 117 Q C 0.313 176.458 176.000 0.242 0.000 1.077 117 Q CA -0.037 55.870 55.803 0.173 0.000 0.820 117 Q CB 2.128 30.931 28.738 0.109 0.000 1.347 117 Q HN 0.827 nan 8.270 nan 0.000 0.444 118 G N 2.227 111.119 108.800 0.154 0.000 2.552 118 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.265 118 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.265 118 G C -0.685 174.254 174.900 0.065 0.000 1.234 118 G CA -0.427 44.722 45.100 0.081 0.000 0.944 118 G HN 0.511 nan 8.290 nan 0.000 0.568 119 K N 1.375 121.717 120.400 -0.097 0.000 2.350 119 K HA 0.444 4.763 4.320 -0.001 0.000 0.279 119 K C -0.278 176.032 176.600 -0.483 0.000 1.027 119 K CA 0.166 56.355 56.287 -0.163 0.000 0.969 119 K CB 0.529 32.938 32.500 -0.151 0.000 0.954 119 K HN 0.598 nan 8.250 nan 0.000 0.474 120 H N -0.283 118.734 119.070 -0.089 0.000 3.085 120 H HA 0.131 4.686 4.556 -0.002 0.000 0.356 120 H C -0.964 174.158 175.328 -0.344 0.000 1.178 120 H CA -0.639 55.258 56.048 -0.251 0.000 1.214 120 H CB 2.148 31.718 29.762 -0.321 0.000 1.881 120 H HN 0.749 nan 8.280 nan 0.000 0.538 121 S N 2.020 117.519 115.700 -0.335 0.000 2.536 121 S HA 0.819 5.288 4.470 -0.001 0.000 0.298 121 S C -1.119 173.222 174.600 -0.432 0.000 1.083 121 S CA -0.658 57.397 58.200 -0.243 0.000 0.995 121 S CB 1.552 64.707 63.200 -0.076 0.000 1.058 121 S HN 0.317 nan 8.310 nan 0.000 0.488 122 F N 0.539 120.574 119.950 0.141 0.000 2.576 122 F HA 0.568 5.094 4.527 -0.002 0.000 0.313 122 F C 0.465 176.336 175.800 0.119 0.000 1.078 122 F CA -0.741 57.360 58.000 0.168 0.000 0.921 122 F CB 2.491 41.647 39.000 0.259 0.000 1.232 122 F HN 0.729 nan 8.300 nan 0.000 0.459 123 T N 0.915 115.649 114.554 0.300 0.000 2.744 123 T HA 0.777 5.126 4.350 -0.001 0.000 0.291 123 T C -0.598 174.211 174.700 0.182 0.000 0.957 123 T CA -0.461 61.745 62.100 0.177 0.000 1.002 123 T CB 0.418 69.356 68.868 0.116 0.000 0.919 123 T HN 0.439 nan 8.240 nan 0.000 0.468 124 I N 2.829 123.456 120.570 0.096 0.000 2.465 124 I HA 0.303 4.472 4.170 -0.001 0.000 0.291 124 I C -0.195 175.926 176.117 0.007 0.000 1.014 124 I CA -1.174 60.140 61.300 0.023 0.000 1.093 124 I CB 1.844 39.720 38.000 -0.206 0.000 1.267 124 I HN 0.755 nan 8.210 nan 0.000 0.431 125 H N 4.975 124.029 119.070 -0.027 0.000 2.580 125 H HA 0.537 5.092 4.556 -0.001 0.000 0.322 125 H C -0.322 174.970 175.328 -0.060 0.000 1.082 125 H CA 0.012 56.044 56.048 -0.028 0.000 1.383 125 H CB 0.971 30.732 29.762 -0.002 0.000 1.450 125 H HN 0.740 nan 8.280 nan 0.000 0.505 126 T N 0.472 114.630 114.554 -0.660 0.000 2.812 126 T HA 0.355 4.705 4.350 -0.001 0.000 0.294 126 T C 1.312 175.725 174.700 -0.480 0.000 1.159 126 T CA -0.529 61.303 62.100 -0.445 0.000 1.008 126 T CB 1.052 69.753 68.868 -0.278 0.000 1.289 126 T HN 0.547 nan 8.240 nan 0.000 0.514 127 G N -0.483 108.170 108.800 -0.245 0.000 2.625 127 G HA2 0.267 4.227 3.960 -0.001 0.000 0.214 127 G HA3 0.267 4.227 3.960 -0.001 0.000 0.214 127 G C 1.133 175.952 174.900 -0.136 0.000 1.132 127 G CA 0.489 45.498 45.100 -0.152 0.000 0.782 127 G HN 1.205 nan 8.290 nan 0.000 0.538 128 A N -0.748 121.976 122.820 -0.160 0.000 2.387 128 A HA 0.610 4.930 4.320 -0.001 0.000 0.234 128 A C 1.403 178.909 177.584 -0.130 0.000 1.253 128 A CA 1.089 53.052 52.037 -0.123 0.000 0.894 128 A CB -0.195 18.736 19.000 -0.115 0.000 0.963 128 A HN 1.621 nan 8.150 nan 0.000 0.508 129 G N -0.782 107.909 108.800 -0.181 0.000 2.512 129 G HA2 0.059 4.019 3.960 -0.001 0.000 0.210 129 G HA3 0.059 4.019 3.960 -0.001 0.000 0.210 129 G C -0.466 174.356 174.900 -0.130 0.000 1.295 129 G CA -0.300 44.721 45.100 -0.131 0.000 0.934 129 G HN 1.111 nan 8.290 nan 0.000 0.554 130 L N 0.827 122.027 121.223 -0.038 0.000 2.410 130 L HA 0.676 5.016 4.340 -0.001 0.000 0.273 130 L C 0.141 176.994 176.870 -0.029 0.000 1.152 130 L CA -0.283 54.553 54.840 -0.007 0.000 0.855 130 L CB 0.394 42.481 42.059 0.048 0.000 1.129 130 L HN 0.559 nan 8.230 nan 0.000 0.463 131 I N 6.109 126.655 120.570 -0.040 0.000 2.582 131 I HA 0.338 4.507 4.170 -0.001 0.000 0.292 131 I C -0.814 175.303 176.117 -0.000 0.000 1.066 131 I CA -0.547 60.723 61.300 -0.049 0.000 1.053 131 I CB 1.988 39.919 38.000 -0.116 0.000 1.241 131 I HN 0.231 nan 8.210 nan 0.000 0.421 132 V N 7.456 127.389 119.914 0.032 0.000 2.340 132 V HA 0.319 4.438 4.120 -0.001 0.000 0.277 132 V C -2.300 173.854 176.094 0.100 0.000 1.017 132 V CA -1.285 61.065 62.300 0.082 0.000 0.820 132 V CB 1.537 33.413 31.823 0.090 0.000 1.028 132 V HN 0.551 nan 8.190 nan 0.000 0.436 133 P HA 0.383 nan 4.420 nan 0.000 0.282 133 P C -0.758 176.647 177.300 0.175 0.000 1.249 133 P CA -0.310 62.879 63.100 0.147 0.000 0.806 133 P CB 1.890 33.687 31.700 0.162 0.000 0.984 134 E N 2.631 122.912 120.200 0.136 0.000 2.265 134 E HA 0.328 4.677 4.350 -0.001 0.000 0.262 134 E C -0.596 176.062 176.600 0.096 0.000 0.889 134 E CA -0.719 55.737 56.400 0.093 0.000 0.789 134 E CB 1.079 30.813 29.700 0.057 0.000 1.221 134 E HN 0.339 nan 8.360 nan 0.000 0.414 135 I N 4.031 124.668 120.570 0.112 0.000 2.648 135 I HA -0.008 4.161 4.170 -0.001 0.000 0.284 135 I C 0.721 176.873 176.117 0.059 0.000 1.153 135 I CA -0.012 61.355 61.300 0.112 0.000 1.426 135 I CB 0.549 38.645 38.000 0.161 0.000 1.381 135 I HN 0.444 nan 8.210 nan 0.000 0.571 136 Q N 4.448 124.281 119.800 0.056 0.000 2.194 136 Q HA 0.203 4.543 4.340 -0.001 0.000 0.245 136 Q C 0.499 176.517 176.000 0.030 0.000 0.993 136 Q CA -0.619 55.203 55.803 0.032 0.000 0.930 136 Q CB 0.901 29.660 28.738 0.034 0.000 1.238 136 Q HN 0.507 nan 8.270 nan 0.000 0.486 137 D N 0.934 121.344 120.400 0.017 0.000 2.149 137 D HA -0.159 4.481 4.640 -0.001 0.000 0.198 137 D C 0.696 177.012 176.300 0.026 0.000 0.990 137 D CA 1.461 55.471 54.000 0.016 0.000 0.839 137 D CB 0.125 40.929 40.800 0.007 0.000 0.948 137 D HN 0.554 nan 8.370 nan 0.000 0.460 138 D N -1.087 119.331 120.400 0.029 0.000 2.319 138 D HA 0.130 4.769 4.640 -0.001 0.000 0.230 138 D C 1.480 177.805 176.300 0.043 0.000 1.094 138 D CA 0.626 54.646 54.000 0.033 0.000 0.856 138 D CB 0.024 40.842 40.800 0.030 0.000 0.915 138 D HN 0.224 nan 8.370 nan 0.000 0.517 139 G N -0.340 108.491 108.800 0.051 0.000 2.199 139 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.254 139 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.254 139 G C 0.256 175.197 174.900 0.067 0.000 0.982 139 G CA 0.112 45.251 45.100 0.065 0.000 0.632 139 G HN 0.464 nan 8.290 nan 0.000 0.529 140 Q N -0.527 119.308 119.800 0.058 0.000 2.396 140 Q HA 0.579 4.919 4.340 -0.001 0.000 0.221 140 Q C -0.124 175.917 176.000 0.067 0.000 1.025 140 Q CA -0.097 55.741 55.803 0.058 0.000 0.946 140 Q CB 1.750 30.518 28.738 0.050 0.000 1.224 140 Q HN 0.269 nan 8.270 nan 0.000 0.539 141 V N 1.313 121.269 119.914 0.069 0.000 2.531 141 V HA 0.330 4.449 4.120 -0.001 0.000 0.301 141 V C -0.585 175.556 176.094 0.078 0.000 1.034 141 V CA -0.799 61.549 62.300 0.081 0.000 0.865 141 V CB 1.651 33.525 31.823 0.085 0.000 0.995 141 V HN 0.584 nan 8.190 nan 0.000 0.424 142 K N 3.767 124.219 120.400 0.087 0.000 2.265 142 K HA 0.742 5.061 4.320 -0.001 0.000 0.267 142 K C -1.458 175.219 176.600 0.127 0.000 0.994 142 K CA -0.400 55.951 56.287 0.106 0.000 0.860 142 K CB 1.709 34.269 32.500 0.100 0.000 1.099 142 K HN 0.524 nan 8.250 nan 0.000 0.448 143 V N 3.325 123.313 119.914 0.123 0.000 2.495 143 V HA 0.128 4.248 4.120 -0.001 0.000 0.298 143 V C -0.447 175.685 176.094 0.064 0.000 1.031 143 V CA -0.994 61.359 62.300 0.088 0.000 0.871 143 V CB 1.580 33.418 31.823 0.026 0.000 0.988 143 V HN 0.800 nan 8.190 nan 0.000 0.432 144 D N 5.037 125.465 120.400 0.046 0.000 2.374 144 D HA 0.160 4.799 4.640 -0.001 0.000 0.240 144 D C 0.717 176.942 176.300 -0.125 0.000 1.229 144 D CA -0.256 53.665 54.000 -0.132 0.000 0.895 144 D CB 1.105 41.934 40.800 0.048 0.000 1.046 144 D HN 0.333 nan 8.370 nan 0.000 0.498 145 M N 2.449 121.923 119.600 -0.210 0.000 2.628 145 M HA 0.196 4.676 4.480 -0.001 0.000 0.232 145 M C 1.197 177.385 176.300 -0.187 0.000 1.128 145 M CA 0.133 55.333 55.300 -0.166 0.000 1.040 145 M CB -0.964 31.536 32.600 -0.167 0.000 1.608 145 M HN 0.596 nan 8.290 nan 0.000 0.507 146 G N 1.027 109.708 108.800 -0.199 0.000 2.681 146 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.220 146 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.220 146 G C -0.177 174.413 174.900 -0.516 0.000 1.353 146 G CA -0.232 44.665 45.100 -0.338 0.000 0.872 146 G HN 0.481 nan 8.290 nan 0.000 0.557 147 T N -0.122 114.151 114.554 -0.467 0.000 2.895 147 T HA 0.767 5.117 4.350 -0.001 0.000 0.283 147 T C -2.128 172.451 174.700 -0.202 0.000 1.014 147 T CA -0.764 61.151 62.100 -0.308 0.000 1.037 147 T CB 2.354 71.088 68.868 -0.223 0.000 1.006 147 T HN 0.752 nan 8.240 nan 0.000 0.468 148 P HA 0.425 nan 4.420 nan 0.000 0.274 148 P C -0.805 176.427 177.300 -0.114 0.000 1.231 148 P CA -0.617 62.352 63.100 -0.218 0.000 0.790 148 P CB 0.821 32.277 31.700 -0.407 0.000 0.951 149 I N 2.845 123.361 120.570 -0.090 0.000 2.321 149 I HA 0.179 4.348 4.170 -0.001 0.000 0.291 149 I C 1.329 177.428 176.117 -0.030 0.000 0.998 149 I CA -0.431 60.844 61.300 -0.042 0.000 1.227 149 I CB 1.102 39.083 38.000 -0.032 0.000 1.368 149 I HN 0.217 nan 8.210 nan 0.000 0.466 150 L N 4.950 126.171 121.223 -0.004 0.000 2.701 150 L HA 0.244 4.584 4.340 -0.001 0.000 0.238 150 L C 1.046 177.931 176.870 0.026 0.000 1.106 150 L CA -0.145 54.702 54.840 0.011 0.000 0.898 150 L CB -0.088 41.989 42.059 0.031 0.000 1.188 150 L HN 0.484 nan 8.230 nan 0.000 0.508 151 K N 1.923 122.338 120.400 0.024 0.000 2.419 151 K HA 0.119 4.438 4.320 -0.001 0.000 0.282 151 K C 1.275 177.890 176.600 0.025 0.000 1.056 151 K CA 0.411 56.713 56.287 0.025 0.000 1.035 151 K CB 1.251 33.764 32.500 0.021 0.000 0.921 151 K HN 0.132 nan 8.250 nan 0.000 0.472 152 A N 4.715 127.552 122.820 0.027 0.000 1.894 152 A HA -0.333 3.987 4.320 -0.001 0.000 0.220 152 A C 1.903 179.501 177.584 0.024 0.000 1.237 152 A CA 2.215 54.269 52.037 0.028 0.000 0.660 152 A CB -0.835 18.176 19.000 0.018 0.000 0.835 152 A HN 0.989 nan 8.150 nan 0.000 0.461 153 Q N -1.718 118.092 119.800 0.016 0.000 2.437 153 Q HA -0.107 4.232 4.340 -0.001 0.000 0.210 153 Q C 0.361 176.372 176.000 0.018 0.000 0.972 153 Q CA 1.368 57.178 55.803 0.013 0.000 0.903 153 Q CB -0.200 28.543 28.738 0.007 0.000 0.967 153 Q HN 0.571 nan 8.270 nan 0.000 0.486 154 D N 0.418 120.829 120.400 0.019 0.000 2.354 154 D HA 0.031 4.671 4.640 -0.001 0.000 0.209 154 D C 1.791 178.103 176.300 0.020 0.000 1.015 154 D CA 0.150 54.160 54.000 0.016 0.000 0.867 154 D CB 0.467 41.274 40.800 0.011 0.000 0.933 154 D HN 0.094 nan 8.370 nan 0.000 0.520 155 V N 1.912 121.846 119.914 0.033 0.000 2.252 155 V HA -0.101 4.018 4.120 -0.001 0.000 0.249 155 V C -1.585 174.533 176.094 0.040 0.000 1.056 155 V CA 1.495 63.821 62.300 0.043 0.000 1.022 155 V CB -1.231 30.640 31.823 0.081 0.000 0.641 155 V HN 0.232 nan 8.190 nan 0.000 0.445 156 P HA 0.374 nan 4.420 nan 0.000 0.293 156 P C -0.817 176.562 177.300 0.132 0.000 1.291 156 P CA 0.189 63.333 63.100 0.073 0.000 0.867 156 P CB 2.192 33.922 31.700 0.050 0.000 1.074 157 T N 1.003 115.598 114.554 0.067 0.000 2.900 157 T HA 0.316 4.665 4.350 -0.001 0.000 0.303 157 T C 0.471 175.110 174.700 -0.102 0.000 1.142 157 T CA -0.630 61.446 62.100 -0.039 0.000 1.007 157 T CB 0.959 69.815 68.868 -0.020 0.000 1.156 157 T HN 0.106 nan 8.240 nan 0.000 0.490 158 K N 2.490 122.773 120.400 -0.194 0.000 2.404 158 K HA 0.312 4.631 4.320 -0.001 0.000 0.194 158 K C 0.676 177.203 176.600 -0.121 0.000 1.023 158 K CA 0.015 56.228 56.287 -0.124 0.000 1.094 158 K CB -0.243 32.190 32.500 -0.111 0.000 0.841 158 K HN 0.557 nan 8.250 nan 0.000 0.523 159 L N 1.908 123.031 121.223 -0.166 0.000 2.456 159 L HA 0.030 4.370 4.340 -0.001 0.000 0.272 159 L C 0.374 177.216 176.870 -0.048 0.000 1.189 159 L CA 0.022 54.797 54.840 -0.108 0.000 0.846 159 L CB 0.499 42.491 42.059 -0.112 0.000 1.111 159 L HN -0.073 nan 8.230 nan 0.000 0.475 160 S N 1.284 116.968 115.700 -0.027 0.000 2.548 160 S HA 0.266 4.735 4.470 -0.001 0.000 0.277 160 S C 0.504 175.108 174.600 0.005 0.000 1.315 160 S CA -0.675 57.520 58.200 -0.008 0.000 1.050 160 S CB 1.294 64.492 63.200 -0.004 0.000 0.918 160 S HN 0.777 nan 8.310 nan 0.000 0.497 161 G N 1.157 109.964 108.800 0.011 0.000 2.380 161 G HA2 0.179 4.138 3.960 -0.001 0.000 0.242 161 G HA3 0.179 4.138 3.960 -0.001 0.000 0.242 161 G C 0.490 175.404 174.900 0.023 0.000 1.298 161 G CA -0.606 44.507 45.100 0.022 0.000 0.878 161 G HN 0.947 nan 8.290 nan 0.000 0.542 162 N N -0.271 118.447 118.700 0.030 0.000 2.159 162 N HA 0.135 4.874 4.740 -0.001 0.000 0.217 162 N C 0.320 175.850 175.510 0.032 0.000 1.223 162 N CA -0.431 52.636 53.050 0.029 0.000 0.896 162 N CB 0.684 39.190 38.487 0.032 0.000 1.064 162 N HN 0.392 nan 8.380 nan 0.000 0.518 163 K N 0.974 121.396 120.400 0.037 0.000 2.803 163 K HA 0.370 4.690 4.320 -0.001 0.000 0.229 163 K C 0.257 176.881 176.600 0.040 0.000 1.084 163 K CA 0.023 56.334 56.287 0.039 0.000 1.063 163 K CB 0.589 33.117 32.500 0.047 0.000 1.254 163 K HN 0.240 nan 8.250 nan 0.000 0.551 164 G N 2.523 111.343 108.800 0.034 0.000 2.509 164 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.259 164 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.259 164 G C 0.391 175.310 174.900 0.031 0.000 1.169 164 G CA 0.278 45.398 45.100 0.033 0.000 0.953 164 G HN 0.594 nan 8.290 nan 0.000 0.563 165 E N 1.067 121.288 120.200 0.034 0.000 2.479 165 E HA 0.522 4.872 4.350 -0.001 0.000 0.193 165 E C 1.207 177.828 176.600 0.034 0.000 1.049 165 E CA 0.485 56.903 56.400 0.030 0.000 0.870 165 E CB 0.127 29.844 29.700 0.028 0.000 0.944 165 E HN 0.820 nan 8.360 nan 0.000 0.492 166 A N 0.259 123.104 122.820 0.041 0.000 2.295 166 A HA 0.472 4.791 4.320 -0.001 0.000 0.318 166 A C -0.320 177.293 177.584 0.048 0.000 1.134 166 A CA -0.544 51.521 52.037 0.047 0.000 0.827 166 A CB 1.179 20.214 19.000 0.058 0.000 1.136 166 A HN 0.032 nan 8.150 nan 0.000 0.493 167 V N 2.329 122.275 119.914 0.053 0.000 2.318 167 V HA 0.389 4.508 4.120 -0.001 0.000 0.271 167 V C -0.545 175.593 176.094 0.074 0.000 1.030 167 V CA -0.187 62.148 62.300 0.059 0.000 0.844 167 V CB 0.710 32.571 31.823 0.063 0.000 1.015 167 V HN 0.560 nan 8.190 nan 0.000 0.460 168 V N 3.806 123.764 119.914 0.074 0.000 2.483 168 V HA 0.436 4.555 4.120 -0.001 0.000 0.297 168 V C 0.428 176.576 176.094 0.089 0.000 1.027 168 V CA -0.726 61.626 62.300 0.086 0.000 0.855 168 V CB 1.339 33.208 31.823 0.076 0.000 0.995 168 V HN 1.016 nan 8.190 nan 0.000 0.424 169 E N 2.205 122.476 120.200 0.118 0.000 2.228 169 E HA -0.245 4.105 4.350 -0.001 0.000 0.213 169 E C 0.141 176.803 176.600 0.104 0.000 1.282 169 E CA 0.536 57.011 56.400 0.125 0.000 0.707 169 E CB -0.422 29.335 29.700 0.094 0.000 1.150 169 E HN 0.991 nan 8.360 nan 0.000 0.362 170 A N 1.716 124.599 122.820 0.106 0.000 2.306 170 A HA 0.486 4.805 4.320 -0.001 0.000 0.330 170 A C -0.066 177.576 177.584 0.097 0.000 1.146 170 A CA -0.355 51.731 52.037 0.082 0.000 0.827 170 A CB 1.150 20.187 19.000 0.063 0.000 1.178 170 A HN 0.418 nan 8.150 nan 0.000 0.490 171 E N 1.025 121.271 120.200 0.076 0.000 2.344 171 E HA 0.367 4.717 4.350 -0.001 0.000 0.270 171 E C -1.326 175.314 176.600 0.067 0.000 1.021 171 E CA -0.148 56.303 56.400 0.086 0.000 0.887 171 E CB 0.494 30.232 29.700 0.063 0.000 0.997 171 E HN 0.545 nan 8.360 nan 0.000 0.429 172 L N 5.951 127.231 121.223 0.094 0.000 2.406 172 L HA 0.343 4.683 4.340 -0.001 0.000 0.272 172 L C -1.279 175.629 176.870 0.063 0.000 0.980 172 L CA -0.944 53.898 54.840 0.003 0.000 0.831 172 L CB 1.853 43.887 42.059 -0.043 0.000 1.253 172 L HN 0.418 nan 8.230 nan 0.000 0.406 173 V N 5.797 125.757 119.914 0.077 0.000 2.368 173 V HA 0.227 4.346 4.120 -0.001 0.000 0.266 173 V C 0.143 176.351 176.094 0.190 0.000 1.045 173 V CA -0.387 61.994 62.300 0.136 0.000 0.899 173 V CB 1.404 33.291 31.823 0.106 0.000 1.006 173 V HN 0.449 nan 8.190 nan 0.000 0.470 174 V N 4.438 124.434 119.914 0.137 0.000 2.334 174 V HA 0.349 4.468 4.120 -0.001 0.000 0.281 174 V C 0.492 176.626 176.094 0.067 0.000 1.016 174 V CA -0.433 61.874 62.300 0.013 0.000 0.832 174 V CB 0.974 32.548 31.823 -0.416 0.000 0.999 174 V HN 0.997 nan 8.190 nan 0.000 0.439 175 D N 4.517 124.932 120.400 0.024 0.000 2.686 175 D HA -0.192 4.447 4.640 -0.001 0.000 0.235 175 D C 1.322 177.653 176.300 0.052 0.000 1.160 175 D CA 1.973 55.987 54.000 0.023 0.000 0.645 175 D CB -1.057 39.760 40.800 0.028 0.000 1.039 175 D HN 1.392 nan 8.370 nan 0.000 0.423 176 G N -2.178 106.655 108.800 0.054 0.000 2.179 176 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.260 176 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.260 176 G C 0.362 175.306 174.900 0.073 0.000 0.977 176 G CA 0.344 45.476 45.100 0.053 0.000 0.641 176 G HN 0.899 nan 8.290 nan 0.000 0.533 177 V N 1.250 121.238 119.914 0.123 0.000 2.459 177 V HA 0.641 4.760 4.120 -0.001 0.000 0.295 177 V C 0.512 176.721 176.094 0.192 0.000 1.029 177 V CA -0.358 62.021 62.300 0.132 0.000 0.874 177 V CB 1.861 33.790 31.823 0.177 0.000 0.985 177 V HN 0.272 nan 8.190 nan 0.000 0.438 178 S N 4.245 119.995 115.700 0.083 0.000 2.448 178 S HA 0.399 4.869 4.470 -0.001 0.000 0.279 178 S C -0.828 173.822 174.600 0.082 0.000 1.195 178 S CA -0.339 57.926 58.200 0.108 0.000 1.051 178 S CB 0.095 63.326 63.200 0.050 0.000 0.948 178 S HN 0.592 nan 8.310 nan 0.000 0.493 179 W N 2.235 123.576 121.300 0.068 0.000 2.647 179 W HA 0.447 5.106 4.660 -0.001 0.000 0.353 179 W C 0.364 176.950 176.519 0.113 0.000 1.080 179 W CA -0.829 56.594 57.345 0.130 0.000 1.208 179 W CB 0.864 30.460 29.460 0.227 0.000 1.396 179 W HN 0.487 nan 8.180 nan 0.000 0.573 180 N N 0.882 119.808 118.700 0.377 0.000 2.400 180 N HA 0.602 5.342 4.740 -0.001 0.000 0.288 180 N C -1.192 174.498 175.510 0.300 0.000 1.024 180 N CA -0.560 52.648 53.050 0.263 0.000 0.894 180 N CB 1.707 40.311 38.487 0.194 0.000 1.173 180 N HN 0.239 nan 8.380 nan 0.000 0.487 181 V N -0.680 119.372 119.914 0.231 0.000 3.078 181 V HA 0.690 4.809 4.120 -0.001 0.000 0.311 181 V C -0.490 175.701 176.094 0.163 0.000 1.138 181 V CA -0.543 61.877 62.300 0.200 0.000 1.007 181 V CB 1.951 33.900 31.823 0.210 0.000 1.045 181 V HN 0.452 nan 8.190 nan 0.000 0.432 182 T N 1.747 116.382 114.554 0.135 0.000 2.824 182 T HA 0.578 4.927 4.350 -0.001 0.000 0.282 182 T C -0.686 174.064 174.700 0.083 0.000 0.993 182 T CA -0.190 61.981 62.100 0.119 0.000 0.967 182 T CB 1.102 70.060 68.868 0.149 0.000 0.960 182 T HN 1.022 nan 8.240 nan 0.000 0.441 183 C N 3.360 122.715 119.300 0.092 0.000 2.351 183 C HA 0.904 5.364 4.460 -0.001 0.000 0.326 183 C C 0.145 175.163 174.990 0.047 0.000 1.272 183 C CA -0.809 58.264 59.018 0.092 0.000 1.650 183 C CB 0.212 28.053 27.740 0.169 0.000 2.257 183 C HN 0.799 nan 8.230 nan 0.000 0.505 184 V N 2.567 122.497 119.914 0.026 0.000 3.012 184 V HA 0.876 4.995 4.120 -0.001 0.000 0.307 184 V C -0.709 175.403 176.094 0.029 0.000 1.166 184 V CA -0.021 62.272 62.300 -0.011 0.000 0.974 184 V CB 2.260 34.024 31.823 -0.099 0.000 1.040 184 V HN 0.900 nan 8.190 nan 0.000 0.428 185 S N 6.100 121.802 115.700 0.003 0.000 2.482 185 S HA 0.716 5.185 4.470 -0.001 0.000 0.303 185 S C -0.145 174.449 174.600 -0.010 0.000 1.091 185 S CA -0.798 57.420 58.200 0.031 0.000 1.057 185 S CB 1.607 64.807 63.200 -0.001 0.000 1.031 185 S HN 0.824 nan 8.310 nan 0.000 0.485 186 M N 4.097 123.719 119.600 0.036 0.000 2.778 186 M HA 0.299 4.778 4.480 -0.001 0.000 0.359 186 M C 1.254 177.531 176.300 -0.038 0.000 1.216 186 M CA 0.456 55.728 55.300 -0.046 0.000 0.935 186 M CB -0.362 32.198 32.600 -0.066 0.000 1.330 186 M HN 1.109 nan 8.290 nan 0.000 0.516 187 G N 1.577 110.355 108.800 -0.036 0.000 2.475 187 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.209 187 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.209 187 G C 0.129 175.004 174.900 -0.042 0.000 1.127 187 G CA 0.086 45.157 45.100 -0.048 0.000 0.681 187 G HN 0.542 nan 8.290 nan 0.000 0.517 188 N N 2.387 121.065 118.700 -0.036 0.000 2.472 188 N HA 0.667 5.406 4.740 -0.001 0.000 0.289 188 N C -3.058 172.341 175.510 -0.185 0.000 1.156 188 N CA -2.138 50.848 53.050 -0.107 0.000 0.940 188 N CB 1.952 40.362 38.487 -0.129 0.000 1.200 188 N HN 0.342 nan 8.380 nan 0.000 0.511 189 P HA 0.254 nan 4.420 nan 0.000 0.285 189 P C -1.033 175.887 177.300 -0.632 0.000 1.259 189 P CA 0.149 63.072 63.100 -0.294 0.000 0.794 189 P CB 0.734 32.336 31.700 -0.163 0.000 0.940 190 H N 0.800 119.765 119.070 -0.175 0.000 2.679 190 H HA 0.292 4.848 4.556 -0.001 0.000 0.360 190 H C -0.602 174.572 175.328 -0.257 0.000 1.105 190 H CA -0.447 55.463 56.048 -0.229 0.000 1.196 190 H CB 2.117 31.766 29.762 -0.188 0.000 1.636 190 H HN 0.458 nan 8.280 nan 0.000 0.531 191 C N 5.734 124.874 119.300 -0.266 0.000 2.316 191 C HA 0.572 5.032 4.460 -0.001 0.000 0.324 191 C C -0.614 174.193 174.990 -0.304 0.000 1.226 191 C CA -0.531 58.325 59.018 -0.270 0.000 1.450 191 C CB -1.771 25.680 27.740 -0.481 0.000 2.123 191 C HN 0.558 nan 8.230 nan 0.000 0.454 192 I N 5.035 125.479 120.570 -0.210 0.000 2.377 192 I HA 0.582 4.751 4.170 -0.001 0.000 0.293 192 I C 0.576 176.523 176.117 -0.283 0.000 0.987 192 I CA 0.331 61.440 61.300 -0.319 0.000 1.185 192 I CB 1.988 39.844 38.000 -0.239 0.000 1.341 192 I HN 0.637 nan 8.210 nan 0.000 0.455 193 T N 4.934 119.219 114.554 -0.447 0.000 2.893 193 T HA 0.546 4.896 4.350 -0.001 0.000 0.293 193 T C -0.217 174.329 174.700 -0.257 0.000 1.027 193 T CA -0.240 61.761 62.100 -0.165 0.000 0.988 193 T CB 0.548 69.437 68.868 0.034 0.000 1.043 193 T HN 0.310 nan 8.240 nan 0.000 0.461 194 F N 2.719 122.751 119.950 0.137 0.000 2.639 194 F HA 0.598 5.125 4.527 -0.001 0.000 0.302 194 F C 1.410 177.307 175.800 0.163 0.000 1.097 194 F CA 0.175 58.252 58.000 0.128 0.000 1.294 194 F CB 0.859 39.907 39.000 0.081 0.000 1.027 194 F HN 0.947 nan 8.300 nan 0.000 0.550 195 G N 0.055 109.079 108.800 0.374 0.000 2.359 195 G HA2 0.059 4.018 3.960 -0.001 0.000 0.314 195 G HA3 0.059 4.018 3.960 -0.001 0.000 0.314 195 G C -1.277 173.693 174.900 0.116 0.000 1.364 195 G CA -1.380 43.862 45.100 0.236 0.000 0.978 195 G HN -0.050 nan 8.290 nan 0.000 0.615 196 K N 0.171 120.397 120.400 -0.291 0.000 2.219 196 K HA 0.319 4.638 4.320 -0.001 0.000 0.258 196 K C 0.690 177.214 176.600 -0.127 0.000 1.008 196 K CA -0.380 55.639 56.287 -0.448 0.000 0.928 196 K CB 0.844 32.917 32.500 -0.712 0.000 0.983 196 K HN 0.580 nan 8.250 nan 0.000 0.484 197 K N 0.774 121.134 120.400 -0.066 0.000 2.447 197 K HA -0.037 4.283 4.320 -0.001 0.000 0.281 197 K C 0.488 177.067 176.600 -0.035 0.000 1.031 197 K CA 0.924 57.210 56.287 -0.002 0.000 1.019 197 K CB 0.005 32.520 32.500 0.025 0.000 0.918 197 K HN 0.761 nan 8.250 nan 0.000 0.476 198 G N 2.596 111.388 108.800 -0.014 0.000 2.179 198 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.257 198 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.257 198 G C 0.236 175.113 174.900 -0.038 0.000 1.010 198 G CA 0.155 45.242 45.100 -0.020 0.000 0.736 198 G HN 0.945 nan 8.290 nan 0.000 0.513 199 G N -0.448 108.322 108.800 -0.049 0.000 2.537 199 G HA2 0.839 4.798 3.960 -0.001 0.000 0.323 199 G HA3 0.839 4.798 3.960 -0.001 0.000 0.323 199 G C -1.272 173.611 174.900 -0.029 0.000 1.207 199 G CA -0.459 44.602 45.100 -0.065 0.000 0.976 199 G HN 0.338 nan 8.290 nan 0.000 0.487 200 P HA 0.217 nan 4.420 nan 0.000 0.277 200 P C -0.504 176.811 177.300 0.025 0.000 1.276 200 P CA -0.710 62.390 63.100 0.000 0.000 0.788 200 P CB 0.829 32.527 31.700 -0.005 0.000 1.114 201 N N -0.460 118.265 118.700 0.043 0.000 2.381 201 N HA 0.133 4.872 4.740 -0.001 0.000 0.241 201 N C 0.168 175.724 175.510 0.076 0.000 1.279 201 N CA 0.005 53.102 53.050 0.079 0.000 0.896 201 N CB -0.006 38.524 38.487 0.072 0.000 1.118 201 N HN 0.328 nan 8.380 nan 0.000 0.438 202 L N 1.161 122.452 121.223 0.113 0.000 2.379 202 L HA 0.327 4.666 4.340 -0.001 0.000 0.269 202 L C 0.802 177.717 176.870 0.076 0.000 1.084 202 L CA -0.502 54.401 54.840 0.105 0.000 0.802 202 L CB 0.744 42.903 42.059 0.165 0.000 1.175 202 L HN 0.153 nan 8.230 nan 0.000 0.448 203 K N 2.360 122.793 120.400 0.055 0.000 2.423 203 K HA 0.143 4.463 4.320 -0.001 0.000 0.234 203 K C 0.871 177.488 176.600 0.029 0.000 1.051 203 K CA -0.162 56.145 56.287 0.034 0.000 1.021 203 K CB 1.548 34.061 32.500 0.021 0.000 1.474 203 K HN 0.585 nan 8.250 nan 0.000 0.474 204 V N -1.078 118.857 119.914 0.036 0.000 2.453 204 V HA -0.257 3.863 4.120 -0.001 0.000 0.252 204 V C 1.167 177.252 176.094 -0.016 0.000 1.068 204 V CA 1.616 63.928 62.300 0.020 0.000 1.070 204 V CB -0.222 31.628 31.823 0.045 0.000 0.664 204 V HN 0.404 nan 8.190 nan 0.000 0.461 205 D N 0.485 120.882 120.400 -0.005 0.000 2.310 205 D HA -0.093 4.547 4.640 -0.001 0.000 0.212 205 D C 1.649 177.937 176.300 -0.020 0.000 0.965 205 D CA 1.350 55.343 54.000 -0.012 0.000 0.879 205 D CB -0.277 40.521 40.800 -0.002 0.000 0.921 205 D HN 0.551 nan 8.370 nan 0.000 0.510 206 D N -0.119 120.271 120.400 -0.017 0.000 2.347 206 D HA 0.038 4.678 4.640 -0.001 0.000 0.213 206 D C 0.849 177.128 176.300 -0.035 0.000 0.985 206 D CA 0.042 54.032 54.000 -0.017 0.000 0.879 206 D CB 0.395 41.193 40.800 -0.004 0.000 0.919 206 D HN 0.232 nan 8.370 nan 0.000 0.526 207 L N 0.850 122.032 121.223 -0.069 0.000 2.452 207 L HA 0.103 4.443 4.340 -0.001 0.000 0.267 207 L C 0.875 177.667 176.870 -0.130 0.000 1.188 207 L CA -0.031 54.732 54.840 -0.128 0.000 0.821 207 L CB 0.393 42.273 42.059 -0.300 0.000 1.102 207 L HN -0.163 nan 8.230 nan 0.000 0.470 208 N N 1.989 120.612 118.700 -0.129 0.000 2.801 208 N HA 0.214 4.954 4.740 -0.001 0.000 0.235 208 N C 0.980 176.382 175.510 -0.181 0.000 1.069 208 N CA -0.365 52.620 53.050 -0.109 0.000 0.946 208 N CB 0.556 39.001 38.487 -0.069 0.000 1.212 208 N HN 0.639 nan 8.380 nan 0.000 0.509 209 L N 3.106 124.219 121.223 -0.183 0.000 2.012 209 L HA -0.074 4.266 4.340 -0.001 0.000 0.210 209 L C -0.710 175.916 176.870 -0.406 0.000 1.073 209 L CA 1.456 56.154 54.840 -0.237 0.000 0.748 209 L CB -1.415 40.664 42.059 0.033 0.000 0.891 209 L HN 0.478 nan 8.230 nan 0.000 0.431 210 P HA -0.176 nan 4.420 nan 0.000 0.221 210 P C 1.420 178.507 177.300 -0.356 0.000 1.145 210 P CA 1.217 64.139 63.100 -0.297 0.000 0.795 210 P CB 0.092 31.784 31.700 -0.014 0.000 0.775 211 E N -0.750 119.294 120.200 -0.259 0.000 2.045 211 E HA -0.047 4.302 4.350 -0.001 0.000 0.190 211 E C 1.792 178.270 176.600 -0.203 0.000 0.968 211 E CA 0.727 57.020 56.400 -0.179 0.000 0.813 211 E CB -0.566 29.076 29.700 -0.097 0.000 0.780 211 E HN 0.097 nan 8.360 nan 0.000 0.455 212 I N 0.770 121.215 120.570 -0.209 0.000 2.584 212 I HA 0.020 4.189 4.170 -0.001 0.000 0.255 212 I C 2.065 178.097 176.117 -0.141 0.000 1.145 212 I CA 1.416 62.656 61.300 -0.100 0.000 1.462 212 I CB -0.515 37.463 38.000 -0.038 0.000 1.102 212 I HN 0.124 nan 8.210 nan 0.000 0.433 213 G N 1.446 109.931 108.800 -0.524 0.000 2.514 213 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.217 213 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.217 213 G C -0.428 174.008 174.900 -0.773 0.000 1.198 213 G CA 1.125 45.689 45.100 -0.892 0.000 0.780 213 G HN 0.317 nan 8.290 nan 0.000 0.565 214 P HA -0.034 nan 4.420 nan 0.000 0.219 214 P C 1.650 179.006 177.300 0.093 0.000 1.146 214 P CA 1.311 64.357 63.100 -0.089 0.000 0.808 214 P CB -0.003 31.687 31.700 -0.016 0.000 0.779 215 K N -2.059 118.352 120.400 0.018 0.000 2.148 215 K HA -0.065 4.255 4.320 -0.001 0.000 0.204 215 K C 1.721 178.364 176.600 0.073 0.000 1.050 215 K CA 1.162 57.471 56.287 0.036 0.000 0.942 215 K CB -0.408 32.069 32.500 -0.038 0.000 0.724 215 K HN 0.169 nan 8.250 nan 0.000 0.446 216 F N 1.214 121.160 119.950 -0.007 0.000 2.179 216 F HA -0.037 4.490 4.527 -0.001 0.000 0.292 216 F C 2.524 178.340 175.800 0.027 0.000 1.089 216 F CA 0.881 58.884 58.000 0.005 0.000 1.295 216 F CB -0.236 38.669 39.000 -0.159 0.000 1.041 216 F HN 0.050 nan 8.300 nan 0.000 0.487 217 E N -0.277 120.038 120.200 0.193 0.000 2.086 217 E HA -0.255 4.094 4.350 -0.001 0.000 0.200 217 E C 1.259 177.793 176.600 -0.111 0.000 1.012 217 E CA 1.702 58.102 56.400 0.001 0.000 0.812 217 E CB -0.171 29.534 29.700 0.008 0.000 0.743 217 E HN 0.445 nan 8.360 nan 0.000 0.453 218 H N -1.176 118.007 119.070 0.190 0.000 2.519 218 H HA 0.077 4.632 4.556 -0.001 0.000 0.289 218 H C -0.284 175.140 175.328 0.161 0.000 1.040 218 H CA -0.021 56.116 56.048 0.149 0.000 1.165 218 H CB -0.480 29.338 29.762 0.092 0.000 1.462 218 H HN 0.262 nan 8.280 nan 0.000 0.555 219 H N 2.150 121.352 119.070 0.220 0.000 2.972 219 H HA -0.057 4.499 4.556 -0.001 0.000 0.343 219 H C 1.593 176.991 175.328 0.117 0.000 1.054 219 H CA 0.419 56.563 56.048 0.160 0.000 1.412 219 H CB 1.008 30.891 29.762 0.201 0.000 1.385 219 H HN 0.448 nan 8.280 nan 0.000 0.600 220 E N 3.871 124.026 120.200 -0.074 0.000 2.267 220 E HA -0.194 4.155 4.350 -0.001 0.000 0.197 220 E C 0.911 177.544 176.600 0.054 0.000 0.998 220 E CA 0.888 57.282 56.400 -0.011 0.000 0.830 220 E CB 0.001 29.631 29.700 -0.117 0.000 0.751 220 E HN 0.603 nan 8.360 nan 0.000 0.491 221 M N 0.293 119.997 119.600 0.172 0.000 2.618 221 M HA 0.145 4.624 4.480 -0.001 0.000 0.240 221 M C -0.290 175.615 176.300 -0.658 0.000 1.123 221 M CA 0.503 55.624 55.300 -0.298 0.000 1.060 221 M CB -0.308 31.957 32.600 -0.559 0.000 1.535 221 M HN 0.023 nan 8.290 nan 0.000 0.507 222 F N 0.169 120.179 119.950 0.100 0.000 2.443 222 F HA 0.356 4.882 4.527 -0.001 0.000 0.369 222 F C -1.684 174.141 175.800 0.041 0.000 1.090 222 F CA -2.376 55.651 58.000 0.045 0.000 1.129 222 F CB 0.479 39.498 39.000 0.032 0.000 1.367 222 F HN -0.041 nan 8.300 nan 0.000 0.465 223 P HA -0.196 nan 4.420 nan 0.000 0.217 223 P C 1.035 178.390 177.300 0.091 0.000 1.148 223 P CA 1.391 64.543 63.100 0.086 0.000 0.828 223 P CB 0.374 32.103 31.700 0.049 0.000 0.783 224 A N -2.165 120.715 122.820 0.101 0.000 2.500 224 A HA 0.281 4.600 4.320 -0.001 0.000 0.267 224 A C 0.276 177.891 177.584 0.052 0.000 1.290 224 A CA -0.253 51.821 52.037 0.062 0.000 0.928 224 A CB -0.450 18.571 19.000 0.036 0.000 1.066 224 A HN -0.048 nan 8.150 nan 0.000 0.516 225 R N -2.409 118.152 120.500 0.101 0.000 3.967 225 R HA -0.109 4.231 4.340 -0.001 0.000 0.450 225 R C -0.281 175.991 176.300 -0.046 0.000 0.241 225 R CA 0.895 57.024 56.100 0.047 0.000 1.421 225 R CB -1.381 28.897 30.300 -0.037 0.000 1.115 225 R HN 0.525 nan 8.270 nan 0.000 0.508 226 T N -0.503 113.935 114.554 -0.193 0.000 2.840 226 T HA 0.372 4.722 4.350 -0.001 0.000 0.317 226 T C -1.476 173.027 174.700 -0.328 0.000 1.401 226 T CA -0.878 60.994 62.100 -0.380 0.000 1.028 226 T CB 1.349 69.691 68.868 -0.876 0.000 1.317 226 T HN 0.476 nan 8.240 nan 0.000 0.495 227 N N 1.607 120.072 118.700 -0.392 0.000 2.509 227 N HA 0.514 5.253 4.740 -0.001 0.000 0.287 227 N C -0.892 174.451 175.510 -0.279 0.000 1.121 227 N CA -0.176 52.703 53.050 -0.285 0.000 0.977 227 N CB 1.647 39.939 38.487 -0.324 0.000 1.167 227 N HN 0.575 nan 8.380 nan 0.000 0.476 228 T N 1.279 115.704 114.554 -0.215 0.000 2.881 228 T HA 0.354 4.704 4.350 -0.001 0.000 0.290 228 T C -0.715 173.709 174.700 -0.461 0.000 1.000 228 T CA -0.634 61.198 62.100 -0.447 0.000 0.978 228 T CB 1.437 69.930 68.868 -0.626 0.000 0.997 228 T HN 0.305 nan 8.240 nan 0.000 0.443 229 E N 1.739 121.590 120.200 -0.581 0.000 2.176 229 E HA 0.545 4.894 4.350 -0.001 0.000 0.267 229 E C -1.185 175.001 176.600 -0.690 0.000 0.893 229 E CA -0.461 55.674 56.400 -0.441 0.000 0.761 229 E CB 1.128 30.661 29.700 -0.278 0.000 1.133 229 E HN 0.450 nan 8.360 nan 0.000 0.409 230 F N 1.930 121.729 119.950 -0.253 0.000 2.415 230 F HA 0.491 5.017 4.527 -0.001 0.000 0.348 230 F C -0.180 175.498 175.800 -0.204 0.000 1.119 230 F CA -0.925 56.938 58.000 -0.228 0.000 1.069 230 F CB 1.020 39.928 39.000 -0.153 0.000 1.124 230 F HN 0.116 nan 8.300 nan 0.000 0.472 231 V N 2.448 122.267 119.914 -0.159 0.000 2.735 231 V HA 0.425 4.545 4.120 -0.001 0.000 0.310 231 V C -0.674 175.443 176.094 0.037 0.000 1.061 231 V CA -1.005 61.195 62.300 -0.166 0.000 0.913 231 V CB 1.996 33.502 31.823 -0.528 0.000 1.005 231 V HN 0.739 nan 8.190 nan 0.000 0.428 232 E N 2.782 123.033 120.200 0.085 0.000 2.185 232 E HA 0.521 4.870 4.350 -0.001 0.000 0.261 232 E C -1.502 175.165 176.600 0.110 0.000 0.879 232 E CA -0.521 55.947 56.400 0.113 0.000 0.756 232 E CB 1.987 31.720 29.700 0.055 0.000 1.152 232 E HN 0.508 nan 8.360 nan 0.000 0.416 233 V N 6.899 126.907 119.914 0.157 0.000 2.455 233 V HA 0.061 4.181 4.120 -0.001 0.000 0.273 233 V C 1.194 177.307 176.094 0.031 0.000 1.045 233 V CA 0.129 62.494 62.300 0.109 0.000 0.976 233 V CB 0.926 32.812 31.823 0.104 0.000 0.993 233 V HN 0.837 nan 8.190 nan 0.000 0.475 234 L N 3.627 124.834 121.223 -0.028 0.000 2.298 234 L HA 0.217 4.556 4.340 -0.001 0.000 0.209 234 L C 0.995 177.880 176.870 0.024 0.000 1.084 234 L CA 0.749 55.551 54.840 -0.063 0.000 0.816 234 L CB 0.296 42.182 42.059 -0.288 0.000 0.967 234 L HN 0.843 nan 8.230 nan 0.000 0.460 235 S N -2.040 113.701 115.700 0.069 0.000 2.636 235 S HA 0.311 4.780 4.470 -0.001 0.000 0.268 235 S C 0.145 174.800 174.600 0.091 0.000 1.159 235 S CA -0.871 57.383 58.200 0.089 0.000 0.815 235 S CB 1.272 64.548 63.200 0.126 0.000 1.130 235 S HN 0.002 nan 8.310 nan 0.000 0.471 236 R N 0.648 121.191 120.500 0.071 0.000 2.328 236 R HA 0.061 4.400 4.340 -0.001 0.000 0.207 236 R C 0.905 177.255 176.300 0.084 0.000 1.056 236 R CA 1.188 57.326 56.100 0.063 0.000 1.016 236 R CB -0.270 30.055 30.300 0.042 0.000 0.872 236 R HN 0.782 nan 8.270 nan 0.000 0.471 237 S N -1.600 114.164 115.700 0.108 0.000 2.937 237 S HA 0.094 4.564 4.470 -0.001 0.000 0.252 237 S C -0.499 174.203 174.600 0.171 0.000 1.022 237 S CA -0.671 57.596 58.200 0.111 0.000 1.079 237 S CB 0.310 63.552 63.200 0.071 0.000 1.035 237 S HN 0.218 nan 8.310 nan 0.000 0.594 238 H N 0.770 119.875 119.070 0.058 0.000 3.181 238 H HA 0.634 5.189 4.556 -0.001 0.000 0.331 238 H C -1.647 173.724 175.328 0.071 0.000 0.988 238 H CA -0.833 55.249 56.048 0.058 0.000 1.449 238 H CB 0.613 30.403 29.762 0.048 0.000 1.749 238 H HN 0.321 nan 8.280 nan 0.000 0.501 239 L N 4.103 125.425 121.223 0.164 0.000 2.362 239 L HA 0.524 4.863 4.340 -0.001 0.000 0.271 239 L C -0.137 176.734 176.870 0.001 0.000 1.002 239 L CA -0.923 53.953 54.840 0.059 0.000 0.818 239 L CB 2.347 44.481 42.059 0.125 0.000 1.298 239 L HN 0.404 nan 8.230 nan 0.000 0.420 240 K N 3.434 123.812 120.400 -0.037 0.000 2.207 240 K HA 0.812 5.131 4.320 -0.001 0.000 0.255 240 K C -1.035 175.569 176.600 0.006 0.000 0.941 240 K CA -0.622 55.649 56.287 -0.026 0.000 0.825 240 K CB 1.811 34.276 32.500 -0.057 0.000 1.119 240 K HN 0.628 nan 8.250 nan 0.000 0.430 241 M N 0.770 120.378 119.600 0.015 0.000 2.644 241 M HA 0.563 5.042 4.480 -0.001 0.000 0.273 241 M C -1.578 174.745 176.300 0.039 0.000 1.253 241 M CA -0.667 54.643 55.300 0.016 0.000 0.852 241 M CB 2.052 34.644 32.600 -0.015 0.000 1.708 241 M HN 0.416 nan 8.290 nan 0.000 0.471 242 R N 0.453 120.999 120.500 0.077 0.000 2.771 242 R HA 0.927 5.266 4.340 -0.001 0.000 0.274 242 R C -1.841 174.559 176.300 0.167 0.000 0.987 242 R CA -1.164 54.996 56.100 0.100 0.000 0.908 242 R CB 2.822 33.170 30.300 0.080 0.000 1.213 242 R HN 0.767 nan 8.270 nan 0.000 0.468 243 V N 2.076 122.077 119.914 0.145 0.000 2.841 243 V HA 0.556 4.676 4.120 -0.001 0.000 0.310 243 V C -1.676 174.537 176.094 0.199 0.000 1.090 243 V CA -0.663 61.722 62.300 0.142 0.000 0.930 243 V CB 2.460 34.300 31.823 0.029 0.000 1.014 243 V HN 0.814 nan 8.190 nan 0.000 0.425 244 W N 6.531 127.855 121.300 0.041 0.000 2.336 244 W HA 0.539 5.198 4.660 -0.001 0.000 0.315 244 W C -0.515 175.974 176.519 -0.049 0.000 1.016 244 W CA -0.499 56.856 57.345 0.017 0.000 1.318 244 W CB 1.508 31.008 29.460 0.068 0.000 1.247 244 W HN 0.721 nan 8.180 nan 0.000 0.414 245 E N 3.686 123.619 120.200 -0.445 0.000 2.301 245 E HA 0.137 4.487 4.350 -0.001 0.000 0.275 245 E C 0.120 176.498 176.600 -0.370 0.000 1.030 245 E CA -0.635 55.572 56.400 -0.321 0.000 0.852 245 E CB 1.688 31.241 29.700 -0.246 0.000 1.060 245 E HN 0.320 nan 8.360 nan 0.000 0.401 246 R N 1.148 121.513 120.500 -0.224 0.000 2.484 246 R HA 0.017 4.356 4.340 -0.001 0.000 0.293 246 R C 0.804 177.008 176.300 -0.159 0.000 1.023 246 R CA 1.141 57.134 56.100 -0.179 0.000 1.037 246 R CB -0.114 30.089 30.300 -0.162 0.000 0.951 246 R HN 0.832 nan 8.270 nan 0.000 0.418 247 G N 2.368 111.093 108.800 -0.126 0.000 2.186 247 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.266 247 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.266 247 G C 0.420 175.247 174.900 -0.122 0.000 0.982 247 G CA 0.609 45.661 45.100 -0.081 0.000 0.670 247 G HN 0.873 nan 8.290 nan 0.000 0.533 248 A N -1.707 120.970 122.820 -0.237 0.000 2.530 248 A HA 0.700 5.020 4.320 -0.001 0.000 0.214 248 A C 2.114 179.437 177.584 -0.435 0.000 1.352 248 A CA 1.574 53.461 52.037 -0.250 0.000 1.035 248 A CB 0.114 19.006 19.000 -0.179 0.000 1.296 248 A HN 2.492 nan 8.150 nan 0.000 0.563 249 G N -0.060 108.259 108.800 -0.803 0.000 2.542 249 G HA2 0.259 4.219 3.960 -0.001 0.000 0.235 249 G HA3 0.259 4.219 3.960 -0.001 0.000 0.235 249 G C 0.455 174.698 174.900 -1.095 0.000 1.286 249 G CA -0.175 44.035 45.100 -1.484 0.000 0.904 249 G HN 1.797 nan 8.290 nan 0.000 0.577 250 A N 1.176 123.577 122.820 -0.698 0.000 2.805 250 A HA 0.656 4.975 4.320 -0.001 0.000 0.301 250 A C 1.101 178.605 177.584 -0.133 0.000 1.557 250 A CA 1.346 53.295 52.037 -0.145 0.000 1.254 250 A CB -1.100 17.990 19.000 0.150 0.000 1.114 250 A HN 2.140 nan 8.150 nan 0.000 0.553 251 T N -0.546 113.919 114.554 -0.149 0.000 2.847 251 T HA 0.454 4.803 4.350 -0.001 0.000 0.279 251 T C 1.061 175.725 174.700 -0.060 0.000 0.984 251 T CA -0.663 61.367 62.100 -0.117 0.000 0.988 251 T CB 0.614 69.409 68.868 -0.122 0.000 1.040 251 T HN 0.293 nan 8.240 nan 0.000 0.528 252 L N 0.458 121.647 121.223 -0.057 0.000 2.478 252 L HA 0.393 4.732 4.340 -0.001 0.000 0.223 252 L C 1.164 178.032 176.870 -0.002 0.000 1.140 252 L CA 0.399 55.222 54.840 -0.028 0.000 0.842 252 L CB -0.523 41.512 42.059 -0.039 0.000 0.953 252 L HN 0.967 nan 8.230 nan 0.000 0.452 253 A N -1.519 121.301 122.820 0.000 0.000 2.583 253 A HA 0.517 4.836 4.320 -0.001 0.000 0.292 253 A C -1.821 175.781 177.584 0.030 0.000 1.045 253 A CA -0.622 51.429 52.037 0.024 0.000 0.672 253 A CB 1.321 20.350 19.000 0.049 0.000 1.283 253 A HN -0.060 nan 8.150 nan 0.000 0.419 254 C N 0.966 120.282 119.300 0.027 0.000 2.705 254 C HA 0.635 5.094 4.460 -0.001 0.000 0.369 254 C C 1.406 176.397 174.990 0.001 0.000 1.069 254 C CA 0.386 59.422 59.018 0.031 0.000 1.260 254 C CB 0.498 28.251 27.740 0.021 0.000 1.764 254 C HN 1.743 nan 8.230 nan 0.000 0.469 255 G N 3.028 111.832 108.800 0.008 0.000 2.394 255 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.214 255 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.214 255 G C 1.525 176.375 174.900 -0.085 0.000 1.176 255 G CA 1.790 46.874 45.100 -0.026 0.000 0.786 255 G HN 1.010 nan 8.290 nan 0.000 0.533 256 T N -0.896 113.607 114.554 -0.085 0.000 2.833 256 T HA 0.055 4.405 4.350 -0.001 0.000 0.269 256 T C 2.419 176.846 174.700 -0.454 0.000 1.054 256 T CA 1.560 63.556 62.100 -0.173 0.000 1.135 256 T CB -0.523 68.351 68.868 0.009 0.000 0.869 256 T HN 0.229 nan 8.240 nan 0.000 0.466 257 G N 1.292 109.902 108.800 -0.315 0.000 2.402 257 G HA2 0.101 4.061 3.960 -0.001 0.000 0.216 257 G HA3 0.101 4.061 3.960 -0.001 0.000 0.216 257 G C 1.910 176.638 174.900 -0.287 0.000 1.162 257 G CA 0.703 45.572 45.100 -0.386 0.000 0.777 257 G HN 0.713 nan 8.290 nan 0.000 0.539 258 A N -0.007 122.712 122.820 -0.168 0.000 1.933 258 A HA -0.065 4.254 4.320 -0.001 0.000 0.218 258 A C 2.579 180.083 177.584 -0.133 0.000 1.175 258 A CA 1.771 53.743 52.037 -0.108 0.000 0.628 258 A CB -0.969 18.003 19.000 -0.047 0.000 0.814 258 A HN 0.417 nan 8.150 nan 0.000 0.444 259 C N -1.101 118.090 119.300 -0.182 0.000 2.432 259 C HA 0.063 4.522 4.460 -0.001 0.000 0.277 259 C C 3.335 178.161 174.990 -0.272 0.000 1.249 259 C CA 0.827 59.727 59.018 -0.198 0.000 1.725 259 C CB -1.316 26.294 27.740 -0.217 0.000 2.028 259 C HN 0.707 nan 8.230 nan 0.000 0.477 260 A N 1.251 123.843 122.820 -0.380 0.000 1.933 260 A HA -0.081 4.238 4.320 -0.001 0.000 0.218 260 A C 1.986 179.423 177.584 -0.244 0.000 1.175 260 A CA 1.952 53.762 52.037 -0.378 0.000 0.628 260 A CB -0.603 18.055 19.000 -0.571 0.000 0.814 260 A HN 0.687 nan 8.150 nan 0.000 0.444 261 L N -2.313 118.786 121.223 -0.207 0.000 2.291 261 L HA 0.064 4.403 4.340 -0.001 0.000 0.214 261 L C 1.912 178.786 176.870 0.007 0.000 1.120 261 L CA 1.305 56.075 54.840 -0.117 0.000 0.799 261 L CB -1.000 40.965 42.059 -0.157 0.000 0.925 261 L HN -0.003 nan 8.230 nan 0.000 0.446 262 V N -0.539 119.364 119.914 -0.019 0.000 2.453 262 V HA -0.155 3.964 4.120 -0.001 0.000 0.247 262 V C 2.607 178.740 176.094 0.066 0.000 1.048 262 V CA 1.447 63.786 62.300 0.065 0.000 1.049 262 V CB 0.009 31.872 31.823 0.066 0.000 0.672 262 V HN 0.359 nan 8.190 nan 0.000 0.457 263 V N 0.464 120.302 119.914 -0.127 0.000 2.295 263 V HA -0.281 3.838 4.120 -0.001 0.000 0.246 263 V C 2.718 178.789 176.094 -0.038 0.000 1.049 263 V CA 2.172 64.281 62.300 -0.319 0.000 1.024 263 V CB -1.061 30.342 31.823 -0.701 0.000 0.648 263 V HN 0.563 nan 8.190 nan 0.000 0.447 264 A N -0.126 122.701 122.820 0.011 0.000 1.902 264 A HA -0.128 4.191 4.320 -0.001 0.000 0.217 264 A C 2.427 180.160 177.584 0.248 0.000 1.181 264 A CA 2.134 54.259 52.037 0.146 0.000 0.623 264 A CB -0.827 18.274 19.000 0.168 0.000 0.818 264 A HN 0.583 nan 8.150 nan 0.000 0.443 265 A N -0.639 122.369 122.820 0.314 0.000 1.902 265 A HA -0.005 4.314 4.320 -0.001 0.000 0.217 265 A C 2.245 179.879 177.584 0.084 0.000 1.181 265 A CA 1.834 53.989 52.037 0.197 0.000 0.623 265 A CB -0.897 18.266 19.000 0.272 0.000 0.818 265 A HN 0.381 nan 8.150 nan 0.000 0.443 266 V N 0.079 120.100 119.914 0.178 0.000 2.307 266 V HA -0.239 3.880 4.120 -0.001 0.000 0.245 266 V C 2.554 178.750 176.094 0.170 0.000 1.045 266 V CA 1.903 64.325 62.300 0.203 0.000 1.024 266 V CB -0.731 31.331 31.823 0.399 0.000 0.651 266 V HN 0.576 nan 8.190 nan 0.000 0.449 267 L N -0.328 121.020 121.223 0.208 0.000 2.083 267 L HA -0.185 4.154 4.340 -0.001 0.000 0.209 267 L C 2.334 179.251 176.870 0.077 0.000 1.083 267 L CA 1.590 56.525 54.840 0.159 0.000 0.752 267 L CB -0.509 41.645 42.059 0.157 0.000 0.899 267 L HN 0.409 nan 8.230 nan 0.000 0.433 268 E N -0.346 119.873 120.200 0.031 0.000 2.489 268 E HA 0.029 4.378 4.350 -0.001 0.000 0.193 268 E C 1.233 177.787 176.600 -0.077 0.000 1.057 268 E CA 0.443 56.816 56.400 -0.045 0.000 0.866 268 E CB 0.214 29.823 29.700 -0.151 0.000 0.916 268 E HN 0.544 nan 8.360 nan 0.000 0.500 269 G N 2.118 110.895 108.800 -0.039 0.000 2.160 269 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.251 269 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.251 269 G C 0.811 175.669 174.900 -0.071 0.000 1.008 269 G CA 0.552 45.631 45.100 -0.036 0.000 0.724 269 G HN 0.283 nan 8.290 nan 0.000 0.514 270 R N -0.336 120.087 120.500 -0.128 0.000 2.265 270 R HA 0.579 4.918 4.340 -0.001 0.000 0.194 270 R C 1.127 177.391 176.300 -0.059 0.000 0.931 270 R CA 1.072 57.078 56.100 -0.156 0.000 1.032 270 R CB 0.460 30.533 30.300 -0.379 0.000 0.980 270 R HN 0.827 nan 8.270 nan 0.000 0.497 271 A N 0.338 123.153 122.820 -0.007 0.000 2.602 271 A HA 0.398 4.717 4.320 -0.001 0.000 0.290 271 A C -1.581 176.042 177.584 0.065 0.000 1.114 271 A CA -0.976 51.088 52.037 0.045 0.000 0.683 271 A CB 1.267 20.318 19.000 0.085 0.000 1.281 271 A HN -0.086 nan 8.150 nan 0.000 0.416 272 D N -0.237 120.205 120.400 0.071 0.000 2.383 272 D HA 0.335 4.975 4.640 -0.001 0.000 0.248 272 D C 0.927 177.291 176.300 0.106 0.000 1.170 272 D CA -0.323 53.718 54.000 0.068 0.000 0.977 272 D CB 0.736 41.567 40.800 0.052 0.000 1.120 272 D HN 0.524 nan 8.370 nan 0.000 0.481 273 R N -0.161 120.397 120.500 0.097 0.000 2.235 273 R HA -0.041 4.298 4.340 -0.001 0.000 0.213 273 R C 0.554 176.951 176.300 0.162 0.000 1.059 273 R CA 0.715 56.907 56.100 0.153 0.000 0.997 273 R CB 0.142 30.481 30.300 0.066 0.000 0.884 273 R HN 0.145 nan 8.270 nan 0.000 0.462 274 K N 0.500 120.967 120.400 0.111 0.000 2.394 274 K HA 0.301 4.621 4.320 -0.001 0.000 0.260 274 K C -1.546 175.111 176.600 0.094 0.000 0.967 274 K CA -0.401 55.947 56.287 0.102 0.000 0.855 274 K CB 1.198 33.739 32.500 0.068 0.000 1.101 274 K HN -0.031 nan 8.250 nan 0.000 0.433 275 C N 1.856 121.217 119.300 0.102 0.000 2.994 275 C HA 0.497 4.956 4.460 -0.001 0.000 0.305 275 C C -0.580 174.464 174.990 0.091 0.000 1.251 275 C CA -0.743 58.336 59.018 0.103 0.000 1.478 275 C CB 2.297 30.112 27.740 0.126 0.000 1.922 275 C HN 0.766 nan 8.230 nan 0.000 0.472 276 T N 1.975 116.584 114.554 0.091 0.000 2.767 276 T HA 0.506 4.855 4.350 -0.001 0.000 0.288 276 T C -0.392 174.412 174.700 0.174 0.000 0.963 276 T CA -0.155 61.991 62.100 0.076 0.000 1.019 276 T CB 0.838 69.678 68.868 -0.046 0.000 0.923 276 T HN 0.436 nan 8.240 nan 0.000 0.468 277 V N 4.230 124.223 119.914 0.131 0.000 2.384 277 V HA 0.309 4.429 4.120 -0.001 0.000 0.287 277 V C -0.339 175.829 176.094 0.124 0.000 1.020 277 V CA -0.939 61.438 62.300 0.128 0.000 0.850 277 V CB 1.635 33.500 31.823 0.071 0.000 0.987 277 V HN 0.793 nan 8.190 nan 0.000 0.436 278 D N 5.035 125.519 120.400 0.140 0.000 2.313 278 D HA 0.573 5.212 4.640 -0.001 0.000 0.239 278 D C -0.357 175.982 176.300 0.065 0.000 1.142 278 D CA -0.020 54.050 54.000 0.117 0.000 0.847 278 D CB 1.724 42.605 40.800 0.136 0.000 1.082 278 D HN 0.216 nan 8.370 nan 0.000 0.480 279 L N 3.735 124.991 121.223 0.056 0.000 2.313 279 L HA 0.406 4.745 4.340 -0.001 0.000 0.268 279 L C -1.347 175.544 176.870 0.036 0.000 1.010 279 L CA -1.735 53.128 54.840 0.039 0.000 0.814 279 L CB 0.891 42.971 42.059 0.035 0.000 1.304 279 L HN 0.118 nan 8.230 nan 0.000 0.441 280 P HA -0.144 nan 4.420 nan 0.000 0.216 280 P C 1.221 178.532 177.300 0.018 0.000 1.153 280 P CA 1.424 64.536 63.100 0.020 0.000 0.858 280 P CB 0.195 31.902 31.700 0.012 0.000 0.789 281 G N -2.179 106.633 108.800 0.020 0.000 2.813 281 G HA2 0.385 4.344 3.960 -0.001 0.000 0.209 281 G HA3 0.385 4.344 3.960 -0.001 0.000 0.209 281 G C 0.603 175.529 174.900 0.043 0.000 1.150 281 G CA 0.573 45.686 45.100 0.022 0.000 0.785 281 G HN 0.624 nan 8.290 nan 0.000 0.535 282 G N -0.773 108.057 108.800 0.049 0.000 2.369 282 G HA2 0.364 4.324 3.960 -0.001 0.000 0.293 282 G HA3 0.364 4.324 3.960 -0.001 0.000 0.293 282 G C -3.487 171.451 174.900 0.064 0.000 1.301 282 G CA -0.537 44.599 45.100 0.059 0.000 0.913 282 G HN 0.087 nan 8.290 nan 0.000 0.540 283 P HA 0.696 nan 4.420 nan 0.000 0.287 283 P C -0.780 176.555 177.300 0.059 0.000 1.270 283 P CA -0.532 62.608 63.100 0.067 0.000 0.844 283 P CB 2.042 33.779 31.700 0.063 0.000 1.068 284 L N 1.673 122.931 121.223 0.059 0.000 2.354 284 L HA 0.457 4.796 4.340 -0.001 0.000 0.269 284 L C 0.371 177.274 176.870 0.055 0.000 1.005 284 L CA -0.869 54.002 54.840 0.053 0.000 0.819 284 L CB 2.158 44.244 42.059 0.045 0.000 1.311 284 L HN 0.225 nan 8.230 nan 0.000 0.423 285 E N 3.511 123.743 120.200 0.055 0.000 2.134 285 E HA 0.485 4.834 4.350 -0.001 0.000 0.278 285 E C -0.889 175.756 176.600 0.076 0.000 0.959 285 E CA -0.471 55.965 56.400 0.059 0.000 0.783 285 E CB 2.171 31.902 29.700 0.052 0.000 1.095 285 E HN 0.240 nan 8.360 nan 0.000 0.399 286 I N 1.800 122.421 120.570 0.085 0.000 2.509 286 I HA 0.338 4.507 4.170 -0.001 0.000 0.293 286 I C 0.057 176.259 176.117 0.141 0.000 1.020 286 I CA -0.660 60.701 61.300 0.102 0.000 1.088 286 I CB 1.869 39.914 38.000 0.074 0.000 1.267 286 I HN 0.490 nan 8.210 nan 0.000 0.430 287 E N 5.608 125.928 120.200 0.199 0.000 2.281 287 E HA 0.182 4.531 4.350 -0.001 0.000 0.266 287 E C -1.864 174.954 176.600 0.363 0.000 0.893 287 E CA -0.602 55.945 56.400 0.244 0.000 0.798 287 E CB 1.540 31.364 29.700 0.207 0.000 1.245 287 E HN 0.505 nan 8.360 nan 0.000 0.410 288 W N 6.689 128.055 121.300 0.110 0.000 2.360 288 W HA 0.339 4.998 4.660 -0.001 0.000 0.344 288 W C -0.636 175.957 176.519 0.122 0.000 1.025 288 W CA -1.318 56.086 57.345 0.098 0.000 1.480 288 W CB 0.279 29.770 29.460 0.052 0.000 1.350 288 W HN 0.430 nan 8.180 nan 0.000 0.382 289 K N 3.812 124.416 120.400 0.340 0.000 2.412 289 K HA -0.110 4.209 4.320 -0.001 0.000 0.284 289 K C 1.410 177.975 176.600 -0.059 0.000 1.046 289 K CA 0.248 56.627 56.287 0.154 0.000 0.999 289 K CB 0.821 33.497 32.500 0.294 0.000 0.941 289 K HN 0.637 nan 8.250 nan 0.000 0.474 290 Q N 2.593 122.297 119.800 -0.160 0.000 2.230 290 Q HA -0.189 4.150 4.340 -0.001 0.000 0.202 290 Q C 0.598 176.535 176.000 -0.105 0.000 0.963 290 Q CA 1.458 57.118 55.803 -0.238 0.000 0.866 290 Q CB 0.339 28.952 28.738 -0.209 0.000 0.931 290 Q HN 0.546 nan 8.270 nan 0.000 0.452 291 E N 1.281 121.458 120.200 -0.038 0.000 2.058 291 E HA -0.184 4.166 4.350 -0.001 0.000 0.194 291 E C 1.054 177.674 176.600 0.034 0.000 0.997 291 E CA 1.823 58.219 56.400 -0.006 0.000 0.801 291 E CB 0.021 29.721 29.700 -0.001 0.000 0.746 291 E HN 0.685 nan 8.360 nan 0.000 0.450 292 D N -2.562 117.896 120.400 0.098 0.000 2.469 292 D HA 0.065 4.704 4.640 -0.001 0.000 0.213 292 D C 0.209 176.675 176.300 0.276 0.000 1.135 292 D CA 0.174 54.276 54.000 0.170 0.000 0.834 292 D CB -0.371 40.525 40.800 0.160 0.000 1.009 292 D HN 0.226 nan 8.370 nan 0.000 0.507 293 N N -0.653 118.172 118.700 0.209 0.000 2.909 293 N HA -0.223 4.516 4.740 -0.001 0.000 0.242 293 N C -0.915 174.844 175.510 0.415 0.000 0.975 293 N CA 0.308 53.525 53.050 0.278 0.000 0.921 293 N CB -1.138 37.489 38.487 0.233 0.000 1.112 293 N HN 0.298 nan 8.380 nan 0.000 0.581 294 H N 0.515 119.729 119.070 0.240 0.000 2.505 294 H HA 0.550 5.105 4.556 -0.001 0.000 0.355 294 H C 0.263 175.641 175.328 0.082 0.000 1.179 294 H CA 0.562 56.651 56.048 0.069 0.000 1.343 294 H CB 0.805 30.517 29.762 -0.083 0.000 1.501 294 H HN 0.119 nan 8.280 nan 0.000 0.569 295 I N 2.659 123.161 120.570 -0.113 0.000 2.433 295 I HA 0.208 4.378 4.170 -0.001 0.000 0.292 295 I C -0.946 174.961 176.117 -0.350 0.000 1.001 295 I CA -0.634 60.626 61.300 -0.067 0.000 1.119 295 I CB 0.976 38.892 38.000 -0.139 0.000 1.289 295 I HN 0.430 nan 8.210 nan 0.000 0.438 296 Y N 6.084 126.451 120.300 0.111 0.000 2.377 296 Y HA 0.594 5.143 4.550 -0.001 0.000 0.339 296 Y C 0.049 175.980 175.900 0.051 0.000 1.011 296 Y CA -0.765 57.382 58.100 0.078 0.000 1.093 296 Y CB 1.842 40.348 38.460 0.077 0.000 1.201 296 Y HN 0.422 nan 8.280 nan 0.000 0.455 297 M N 3.148 122.823 119.600 0.125 0.000 2.259 297 M HA 0.569 5.048 4.480 -0.001 0.000 0.304 297 M C -1.640 174.713 176.300 0.088 0.000 1.019 297 M CA -0.200 55.147 55.300 0.079 0.000 0.922 297 M CB 1.417 34.028 32.600 0.018 0.000 1.600 297 M HN 0.697 nan 8.290 nan 0.000 0.433 298 T N 3.489 118.092 114.554 0.081 0.000 2.812 298 T HA 0.850 5.199 4.350 -0.001 0.000 0.282 298 T C -0.307 174.428 174.700 0.058 0.000 0.990 298 T CA -0.617 61.526 62.100 0.072 0.000 0.960 298 T CB 1.698 70.607 68.868 0.069 0.000 0.948 298 T HN 0.907 nan 8.240 nan 0.000 0.438 299 G N 3.191 112.024 108.800 0.055 0.000 2.608 299 G HA2 0.742 4.702 3.960 -0.001 0.000 0.291 299 G HA3 0.742 4.702 3.960 -0.001 0.000 0.291 299 G C -3.314 171.618 174.900 0.053 0.000 1.425 299 G CA -1.158 43.974 45.100 0.054 0.000 0.787 299 G HN 0.465 nan 8.290 nan 0.000 0.484 300 P HA 0.610 nan 4.420 nan 0.000 0.279 300 P C -0.770 176.546 177.300 0.026 0.000 1.276 300 P CA -0.242 62.884 63.100 0.043 0.000 0.801 300 P CB 1.999 33.727 31.700 0.047 0.000 1.127 301 A N 0.200 123.022 122.820 0.003 0.000 2.512 301 A HA 0.563 4.882 4.320 -0.001 0.000 0.294 301 A C -1.248 176.333 177.584 -0.006 0.000 1.054 301 A CA -0.465 51.565 52.037 -0.012 0.000 0.756 301 A CB 1.186 20.207 19.000 0.036 0.000 1.293 301 A HN 0.414 nan 8.150 nan 0.000 0.395 302 E N 0.706 120.831 120.200 -0.125 0.000 2.292 302 E HA 0.636 4.986 4.350 -0.001 0.000 0.272 302 E C -0.274 176.221 176.600 -0.174 0.000 0.881 302 E CA -0.451 55.885 56.400 -0.107 0.000 0.754 302 E CB 2.276 31.860 29.700 -0.193 0.000 1.201 302 E HN 1.039 nan 8.360 nan 0.000 0.425 303 A N 1.605 124.211 122.820 -0.355 0.000 2.371 303 A HA 0.411 4.731 4.320 -0.001 0.000 0.257 303 A C 0.736 178.097 177.584 -0.372 0.000 1.089 303 A CA -0.204 51.292 52.037 -0.901 0.000 0.794 303 A CB 0.493 19.026 19.000 -0.777 0.000 1.029 303 A HN 0.385 nan 8.150 nan 0.000 0.488 304 V N 0.564 120.268 119.914 -0.349 0.000 3.058 304 V HA 0.317 4.437 4.120 -0.001 0.000 0.233 304 V C 0.034 176.197 176.094 0.115 0.000 1.255 304 V CA 1.379 63.665 62.300 -0.024 0.000 1.267 304 V CB -0.568 31.322 31.823 0.112 0.000 1.049 304 V HN 1.055 nan 8.190 nan 0.000 0.486 305 F N -1.943 117.900 119.950 -0.178 0.000 2.741 305 F HA 0.737 5.263 4.527 -0.002 0.000 0.311 305 F C -1.939 173.702 175.800 -0.265 0.000 1.149 305 F CA -1.807 56.145 58.000 -0.079 0.000 0.930 305 F CB 1.003 39.997 39.000 -0.009 0.000 1.312 305 F HN -0.105 nan 8.300 nan 0.000 0.450 306 Y N 1.157 121.480 120.300 0.039 0.000 2.377 306 Y HA 0.819 5.370 4.550 0.000 0.000 0.339 306 Y C 0.528 176.341 175.900 -0.146 0.000 1.011 306 Y CA -0.687 57.309 58.100 -0.174 0.000 1.093 306 Y CB 1.946 40.353 38.460 -0.088 0.000 1.201 306 Y HN 1.041 nan 8.280 nan 0.000 0.455 307 G N 0.075 108.542 108.800 -0.555 0.000 2.687 307 G HA2 0.617 4.577 3.960 -0.001 0.000 0.291 307 G HA3 0.617 4.577 3.960 -0.001 0.000 0.291 307 G C -1.614 172.950 174.900 -0.561 0.000 1.420 307 G CA -1.053 43.746 45.100 -0.503 0.000 0.796 307 G HN 0.400 nan 8.290 nan 0.000 0.485 308 S N -0.696 114.941 115.700 -0.105 0.000 2.733 308 S HA 0.743 5.212 4.470 -0.001 0.000 0.294 308 S C -0.097 174.615 174.600 0.185 0.000 1.149 308 S CA -0.267 57.930 58.200 -0.005 0.000 1.034 308 S CB 1.400 64.568 63.200 -0.054 0.000 1.015 308 S HN 1.252 nan 8.310 nan 0.000 0.486 309 A N 2.361 125.350 122.820 0.282 0.000 2.325 309 A HA 0.808 5.127 4.320 -0.001 0.000 0.333 309 A C -0.548 177.088 177.584 0.086 0.000 1.155 309 A CA -0.699 51.467 52.037 0.216 0.000 0.814 309 A CB 0.634 19.752 19.000 0.197 0.000 1.206 309 A HN 0.735 nan 8.150 nan 0.000 0.482 310 L N 2.303 123.568 121.223 0.070 0.000 2.367 310 L HA 0.491 4.831 4.340 -0.001 0.000 0.275 310 L C -0.469 176.426 176.870 0.041 0.000 1.129 310 L CA 0.453 55.320 54.840 0.045 0.000 0.839 310 L CB -0.097 41.989 42.059 0.045 0.000 1.133 310 L HN 0.638 nan 8.230 nan 0.000 0.453 311 L N 0.000 121.245 121.223 0.036 0.000 2.949 311 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 311 L CA 0.000 54.862 54.840 0.037 0.000 0.813 311 L CB 0.000 42.086 42.059 0.044 0.000 0.961 311 L HN 0.000 nan 8.230 nan 0.000 0.502