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 3ani_1_A DATA FIRST_RESID 2 DATA SEQUENCE MKIKPVKVES IENPKRFLNS RLLTKIEVEE AIEKALKQLY INIDYFGEEY DATA SEQUENCE PTPATFNNIY KVMDNTEWTN GFWTGCLWLA YEYNQDKKLK NIAHKNVLSF DATA SEQUENCE LNRINNRIAL DHHDLGFLYT PSCTAEYRIN GDVKALEATI KAADKLMERY DATA SEQUENCE QXXXXXXXXX XXXXXXXXXX LIINCLLNIQ LLFFAYEQTG DEKYRQVAVN DATA SEQUENCE HFYASANNVV RDDSSAFHTF YFDPETGEPL KGVTRQGYSD ESSWARGQAW DATA SEQUENCE GIYGIPLSYR KMKDYQQIIL FKGMTNYFLN RLPEDKVSYW DLIFTDGSGQ DATA SEQUENCE PRDTSATATA VCGIHEMLKY LPEVDPDKET YKYAMHTMLR SLIEQYSNNE DATA SEQUENCE LIAGRPLLLH GVYSWHSGKG VDEGNIWGDY YYLEALIRFY KDWELYW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.011 176.300 -0.482 0.000 1.140 2 M CA 0.000 55.003 55.300 -0.495 0.000 0.988 2 M CB 0.000 32.272 32.600 -0.547 0.000 1.302 3 K N 3.864 123.979 120.400 -0.476 0.000 2.557 3 K HA 0.676 4.784 4.320 -0.355 0.000 0.261 3 K C -2.105 174.475 176.600 -0.034 0.000 0.932 3 K CA -0.529 55.655 56.287 -0.171 0.000 0.829 3 K CB 2.164 34.616 32.500 -0.079 0.000 1.358 3 K HN 0.978 nan 8.250 nan 0.000 0.430 4 I N 4.039 124.684 120.570 0.126 0.000 2.385 4 I HA 0.210 4.167 4.170 -0.355 0.000 0.294 4 I C 0.589 176.762 176.117 0.092 0.000 0.988 4 I CA -0.877 60.529 61.300 0.176 0.000 1.265 4 I CB 1.495 39.649 38.000 0.257 0.000 1.388 4 I HN 0.619 nan 8.210 nan 0.000 0.480 5 K N 6.067 126.507 120.400 0.067 0.000 2.380 5 K HA 0.286 4.393 4.320 -0.355 0.000 0.267 5 K C -2.578 174.048 176.600 0.044 0.000 0.990 5 K CA -1.166 55.146 56.287 0.042 0.000 0.946 5 K CB -0.278 32.240 32.500 0.029 0.000 0.937 5 K HN 0.193 nan 8.250 nan 0.000 0.491 6 P HA 0.049 nan 4.420 nan 0.000 0.280 6 P C -0.883 176.432 177.300 0.026 0.000 1.244 6 P CA -0.660 62.461 63.100 0.035 0.000 0.784 6 P CB 1.193 32.911 31.700 0.031 0.000 0.913 7 V N -0.149 119.782 119.914 0.028 0.000 2.960 7 V HA 0.535 4.443 4.120 -0.355 0.000 0.315 7 V C -0.119 175.991 176.094 0.026 0.000 1.087 7 V CA -1.322 60.988 62.300 0.017 0.000 0.982 7 V CB 2.041 33.869 31.823 0.009 0.000 1.039 7 V HN 0.330 nan 8.190 nan 0.000 0.437 8 K N 1.743 122.158 120.400 0.025 0.000 2.349 8 K HA 0.442 4.549 4.320 -0.355 0.000 0.289 8 K C -0.950 175.685 176.600 0.057 0.000 1.064 8 K CA -0.305 56.006 56.287 0.041 0.000 0.947 8 K CB 1.035 33.561 32.500 0.043 0.000 1.007 8 K HN 0.697 nan 8.250 nan 0.000 0.478 9 V N 5.907 125.856 119.914 0.059 0.000 2.320 9 V HA 0.088 3.995 4.120 -0.355 0.000 0.265 9 V C -0.012 176.125 176.094 0.071 0.000 1.048 9 V CA -0.550 61.792 62.300 0.070 0.000 0.865 9 V CB 0.578 32.443 31.823 0.070 0.000 1.043 9 V HN 0.790 nan 8.190 nan 0.000 0.474 10 E N 2.705 122.955 120.200 0.084 0.000 2.392 10 E HA 0.202 4.340 4.350 -0.355 0.000 0.264 10 E C 0.510 177.145 176.600 0.059 0.000 1.024 10 E CA -0.132 56.308 56.400 0.066 0.000 0.903 10 E CB 0.687 30.426 29.700 0.065 0.000 0.963 10 E HN 0.782 nan 8.360 nan 0.000 0.432 11 S N 2.272 117.996 115.700 0.041 0.000 2.585 11 S HA 0.209 4.466 4.470 -0.355 0.000 0.273 11 S C 0.367 174.989 174.600 0.036 0.000 1.339 11 S CA -0.739 57.482 58.200 0.034 0.000 1.028 11 S CB 0.470 63.683 63.200 0.023 0.000 0.906 11 S HN 0.377 nan 8.310 nan 0.000 0.528 12 I N 1.997 122.586 120.570 0.032 0.000 2.505 12 I HA 0.080 4.038 4.170 -0.355 0.000 0.287 12 I C 0.745 176.899 176.117 0.063 0.000 1.104 12 I CA 0.147 61.484 61.300 0.061 0.000 1.387 12 I CB 0.129 38.156 38.000 0.045 0.000 1.404 12 I HN 0.698 nan 8.210 nan 0.000 0.528 13 E N 6.831 127.071 120.200 0.065 0.000 2.313 13 E HA 0.113 4.251 4.350 -0.355 0.000 0.276 13 E C -0.259 176.354 176.600 0.022 0.000 1.031 13 E CA -0.424 55.992 56.400 0.027 0.000 0.857 13 E CB 0.419 30.119 29.700 0.000 0.000 1.040 13 E HN 0.491 nan 8.360 nan 0.000 0.408 14 N N 3.083 121.777 118.700 -0.010 0.000 2.669 14 N HA -0.148 4.380 4.740 -0.355 0.000 0.266 14 N C -2.035 173.447 175.510 -0.047 0.000 1.024 14 N CA 0.196 53.219 53.050 -0.044 0.000 0.766 14 N CB -0.750 37.687 38.487 -0.084 0.000 0.898 14 N HN 0.473 nan 8.380 nan 0.000 0.548 15 P HA -0.167 nan 4.420 nan 0.000 0.219 15 P C 1.173 178.504 177.300 0.052 0.000 1.146 15 P CA 1.220 64.391 63.100 0.119 0.000 0.808 15 P CB 0.202 31.949 31.700 0.078 0.000 0.779 16 K N 0.334 120.714 120.400 -0.033 0.000 2.281 16 K HA -0.137 3.970 4.320 -0.355 0.000 0.203 16 K C 2.388 178.929 176.600 -0.098 0.000 1.046 16 K CA 0.967 57.219 56.287 -0.058 0.000 0.938 16 K CB -0.329 32.136 32.500 -0.059 0.000 0.737 16 K HN 0.221 nan 8.250 nan 0.000 0.458 17 R N 0.088 120.459 120.500 -0.214 0.000 2.159 17 R HA -0.145 3.982 4.340 -0.355 0.000 0.237 17 R C 1.150 177.240 176.300 -0.349 0.000 1.131 17 R CA 1.532 57.425 56.100 -0.345 0.000 0.982 17 R CB -0.339 29.633 30.300 -0.546 0.000 0.868 17 R HN 0.131 nan 8.270 nan 0.000 0.453 18 F N 0.751 120.737 119.950 0.061 0.000 2.343 18 F HA 0.247 4.564 4.527 -0.349 0.000 0.286 18 F C 2.162 178.040 175.800 0.131 0.000 1.057 18 F CA -0.046 58.031 58.000 0.128 0.000 1.365 18 F CB -0.466 38.626 39.000 0.153 0.000 1.114 18 F HN -0.191 nan 8.300 nan 0.000 0.545 19 L N 0.329 121.646 121.223 0.156 0.000 2.191 19 L HA -0.180 3.948 4.340 -0.355 0.000 0.212 19 L C 1.443 178.206 176.870 -0.179 0.000 1.103 19 L CA 0.954 55.687 54.840 -0.179 0.000 0.769 19 L CB -0.523 41.410 42.059 -0.211 0.000 0.908 19 L HN 0.177 nan 8.230 nan 0.000 0.438 20 N N -0.785 117.903 118.700 -0.020 0.000 2.398 20 N HA 0.020 4.548 4.740 -0.355 0.000 0.188 20 N C 0.500 176.067 175.510 0.095 0.000 1.122 20 N CA 0.128 53.184 53.050 0.009 0.000 0.866 20 N CB 0.212 38.693 38.487 -0.009 0.000 0.970 20 N HN 0.101 nan 8.380 nan 0.000 0.462 21 S N 0.464 116.279 115.700 0.192 0.000 2.584 21 S HA 0.149 4.407 4.470 -0.355 0.000 0.270 21 S C 0.634 175.388 174.600 0.256 0.000 1.346 21 S CA -0.344 57.994 58.200 0.230 0.000 1.018 21 S CB 1.401 64.778 63.200 0.294 0.000 0.899 21 S HN 0.165 nan 8.310 nan 0.000 0.542 22 R N 1.556 122.164 120.500 0.179 0.000 2.265 22 R HA 0.291 4.418 4.340 -0.355 0.000 0.314 22 R C -0.520 175.851 176.300 0.118 0.000 1.053 22 R CA -0.407 55.779 56.100 0.143 0.000 0.931 22 R CB 0.179 30.544 30.300 0.109 0.000 1.024 22 R HN 0.547 nan 8.270 nan 0.000 0.457 23 L N 5.145 126.375 121.223 0.011 0.000 2.514 23 L HA 0.011 4.138 4.340 -0.355 0.000 0.280 23 L C 0.367 177.346 176.870 0.181 0.000 1.223 23 L CA 0.096 54.877 54.840 -0.100 0.000 0.864 23 L CB 0.207 42.044 42.059 -0.369 0.000 1.118 23 L HN 0.490 nan 8.230 nan 0.000 0.494 24 L N 2.708 124.225 121.223 0.490 0.000 2.453 24 L HA 0.098 4.226 4.340 -0.355 0.000 0.272 24 L C 0.900 177.930 176.870 0.266 0.000 1.182 24 L CA 0.020 55.057 54.840 0.330 0.000 0.858 24 L CB 0.732 42.964 42.059 0.288 0.000 1.120 24 L HN 0.733 nan 8.230 nan 0.000 0.474 25 T N -0.861 113.798 114.554 0.176 0.000 2.912 25 T HA 0.208 4.345 4.350 -0.355 0.000 0.280 25 T C 0.921 175.719 174.700 0.163 0.000 0.989 25 T CA -0.806 61.381 62.100 0.145 0.000 0.995 25 T CB 1.536 70.466 68.868 0.104 0.000 1.077 25 T HN 0.627 nan 8.240 nan 0.000 0.531 26 K N -0.023 120.465 120.400 0.147 0.000 2.032 26 K HA -0.073 4.034 4.320 -0.355 0.000 0.209 26 K C 2.098 178.829 176.600 0.220 0.000 1.048 26 K CA 1.487 57.889 56.287 0.191 0.000 0.927 26 K CB -0.435 32.133 32.500 0.114 0.000 0.712 26 K HN 0.699 nan 8.250 nan 0.000 0.441 27 I N 1.071 121.729 120.570 0.147 0.000 2.179 27 I HA -0.278 3.680 4.170 -0.355 0.000 0.242 27 I C 2.168 178.342 176.117 0.095 0.000 1.088 27 I CA 1.494 62.864 61.300 0.118 0.000 1.357 27 I CB -0.244 37.806 38.000 0.084 0.000 1.051 27 I HN 0.303 nan 8.210 nan 0.000 0.409 28 E N 0.150 120.404 120.200 0.091 0.000 2.085 28 E HA -0.193 3.944 4.350 -0.355 0.000 0.194 28 E C 2.296 178.920 176.600 0.039 0.000 0.994 28 E CA 1.404 57.842 56.400 0.064 0.000 0.801 28 E CB -0.037 29.707 29.700 0.074 0.000 0.743 28 E HN 0.305 nan 8.360 nan 0.000 0.453 29 V N 0.954 120.911 119.914 0.072 0.000 2.453 29 V HA -0.202 3.705 4.120 -0.355 0.000 0.247 29 V C 2.202 178.248 176.094 -0.079 0.000 1.048 29 V CA 1.601 63.911 62.300 0.016 0.000 1.049 29 V CB -0.350 31.553 31.823 0.134 0.000 0.672 29 V HN 0.228 nan 8.190 nan 0.000 0.457 30 E N 0.064 120.261 120.200 -0.005 0.000 2.049 30 E HA -0.261 3.876 4.350 -0.355 0.000 0.198 30 E C 2.296 178.815 176.600 -0.136 0.000 1.007 30 E CA 1.632 57.964 56.400 -0.112 0.000 0.809 30 E CB -0.012 29.752 29.700 0.105 0.000 0.749 30 E HN 0.501 nan 8.360 nan 0.000 0.450 31 E N -0.101 120.069 120.200 -0.051 0.000 2.110 31 E HA -0.168 3.969 4.350 -0.355 0.000 0.193 31 E C 1.891 178.444 176.600 -0.079 0.000 0.988 31 E CA 0.991 57.362 56.400 -0.048 0.000 0.804 31 E CB -0.333 29.364 29.700 -0.006 0.000 0.745 31 E HN 0.350 nan 8.360 nan 0.000 0.458 32 A N 1.048 123.812 122.820 -0.092 0.000 1.902 32 A HA -0.137 3.970 4.320 -0.355 0.000 0.217 32 A C 2.344 179.812 177.584 -0.192 0.000 1.181 32 A CA 1.082 53.062 52.037 -0.095 0.000 0.623 32 A CB -0.600 18.343 19.000 -0.097 0.000 0.818 32 A HN 0.177 nan 8.150 nan 0.000 0.443 33 I N -0.358 120.015 120.570 -0.329 0.000 2.142 33 I HA -0.222 3.736 4.170 -0.355 0.000 0.240 33 I C 2.491 178.361 176.117 -0.411 0.000 1.078 33 I CA 1.320 62.321 61.300 -0.498 0.000 1.343 33 I CB -0.425 37.058 38.000 -0.863 0.000 1.046 33 I HN 0.295 nan 8.210 nan 0.000 0.405 34 E N 0.995 120.998 120.200 -0.328 0.000 2.097 34 E HA -0.299 3.839 4.350 -0.355 0.000 0.196 34 E C 2.087 178.636 176.600 -0.086 0.000 1.000 34 E CA 1.368 57.666 56.400 -0.170 0.000 0.804 34 E CB -0.332 29.321 29.700 -0.077 0.000 0.740 34 E HN 0.453 nan 8.360 nan 0.000 0.454 35 K N 0.593 120.951 120.400 -0.070 0.000 2.057 35 K HA -0.100 4.007 4.320 -0.355 0.000 0.207 35 K C 2.125 178.727 176.600 0.004 0.000 1.049 35 K CA 1.201 57.476 56.287 -0.020 0.000 0.931 35 K CB -0.072 32.425 32.500 -0.005 0.000 0.714 35 K HN 0.070 nan 8.250 nan 0.000 0.440 36 A N 0.866 123.676 122.820 -0.017 0.000 1.877 36 A HA -0.137 3.971 4.320 -0.355 0.000 0.216 36 A C 1.992 179.590 177.584 0.023 0.000 1.186 36 A CA 1.234 53.280 52.037 0.015 0.000 0.620 36 A CB -0.559 18.414 19.000 -0.046 0.000 0.822 36 A HN 0.271 nan 8.150 nan 0.000 0.443 37 L N -0.148 121.069 121.223 -0.010 0.000 2.083 37 L HA -0.131 3.996 4.340 -0.355 0.000 0.209 37 L C 2.368 179.387 176.870 0.248 0.000 1.083 37 L CA 1.839 56.740 54.840 0.101 0.000 0.752 37 L CB -0.519 41.599 42.059 0.098 0.000 0.899 37 L HN 0.337 nan 8.230 nan 0.000 0.433 38 K N -0.982 119.501 120.400 0.138 0.000 2.020 38 K HA -0.289 3.818 4.320 -0.355 0.000 0.212 38 K C 2.176 178.864 176.600 0.147 0.000 1.050 38 K CA 1.802 58.164 56.287 0.124 0.000 0.929 38 K CB -0.195 32.332 32.500 0.046 0.000 0.714 38 K HN 0.171 nan 8.250 nan 0.000 0.443 39 Q N 1.075 120.941 119.800 0.110 0.000 2.124 39 Q HA -0.139 3.989 4.340 -0.355 0.000 0.202 39 Q C 1.872 177.967 176.000 0.158 0.000 0.977 39 Q CA 1.237 57.105 55.803 0.108 0.000 0.850 39 Q CB -0.193 28.601 28.738 0.094 0.000 0.901 39 Q HN 0.188 nan 8.270 nan 0.000 0.429 40 L N -0.872 120.449 121.223 0.163 0.000 2.056 40 L HA -0.117 4.011 4.340 -0.355 0.000 0.207 40 L C 1.731 178.668 176.870 0.111 0.000 1.078 40 L CA 1.704 56.631 54.840 0.145 0.000 0.749 40 L CB -0.591 41.463 42.059 -0.009 0.000 0.901 40 L HN 0.317 nan 8.230 nan 0.000 0.433 41 Y N -0.927 119.429 120.300 0.093 0.000 2.274 41 Y HA -0.207 4.130 4.550 -0.355 0.000 0.290 41 Y C 2.380 178.330 175.900 0.084 0.000 1.145 41 Y CA 1.593 59.741 58.100 0.081 0.000 1.203 41 Y CB -0.298 38.190 38.460 0.047 0.000 0.984 41 Y HN 0.147 nan 8.280 nan 0.000 0.533 42 I N -0.128 120.565 120.570 0.206 0.000 2.252 42 I HA -0.307 3.650 4.170 -0.355 0.000 0.245 42 I C 1.498 177.658 176.117 0.071 0.000 1.102 42 I CA 1.204 62.569 61.300 0.107 0.000 1.385 42 I CB -0.301 37.730 38.000 0.051 0.000 1.064 42 I HN 0.214 nan 8.210 nan 0.000 0.414 43 N N 0.688 119.452 118.700 0.106 0.000 2.457 43 N HA -0.012 4.515 4.740 -0.355 0.000 0.180 43 N C 1.768 177.379 175.510 0.169 0.000 1.050 43 N CA 0.883 53.956 53.050 0.038 0.000 0.906 43 N CB -0.178 38.432 38.487 0.206 0.000 0.968 43 N HN 0.337 nan 8.380 nan 0.000 0.445 44 I N 0.887 121.634 120.570 0.295 0.000 2.252 44 I HA -0.235 3.722 4.170 -0.355 0.000 0.245 44 I C 1.379 177.586 176.117 0.149 0.000 1.102 44 I CA 1.139 62.615 61.300 0.295 0.000 1.385 44 I CB -0.054 38.038 38.000 0.153 0.000 1.064 44 I HN 0.013 nan 8.210 nan 0.000 0.414 45 D N -0.183 120.278 120.400 0.101 0.000 2.117 45 D HA -0.240 4.187 4.640 -0.355 0.000 0.197 45 D C 1.930 178.234 176.300 0.007 0.000 0.987 45 D CA 1.386 55.419 54.000 0.055 0.000 0.829 45 D CB -0.396 40.440 40.800 0.060 0.000 0.961 45 D HN 0.397 nan 8.370 nan 0.000 0.460 46 Y N -0.010 120.169 120.300 -0.203 0.000 2.181 46 Y HA -0.237 4.100 4.550 -0.355 0.000 0.288 46 Y C 1.868 177.529 175.900 -0.398 0.000 1.146 46 Y CA 1.513 59.389 58.100 -0.372 0.000 1.164 46 Y CB -0.101 37.995 38.460 -0.608 0.000 0.982 46 Y HN -0.170 nan 8.280 nan 0.000 0.515 47 F N -0.444 119.414 119.950 -0.155 0.000 2.387 47 F HA 0.242 4.557 4.527 -0.354 0.000 0.294 47 F C 2.017 177.663 175.800 -0.257 0.000 1.093 47 F CA 0.748 58.545 58.000 -0.337 0.000 1.420 47 F CB -0.822 37.834 39.000 -0.574 0.000 1.086 47 F HN 0.226 nan 8.300 nan 0.000 0.531 48 G N 0.719 109.531 108.800 0.020 0.000 2.596 48 G HA2 -0.364 3.384 3.960 -0.355 0.000 0.304 48 G HA3 -0.364 3.384 3.960 -0.355 0.000 0.304 48 G C 0.998 175.880 174.900 -0.029 0.000 1.189 48 G CA 0.544 45.638 45.100 -0.010 0.000 0.986 48 G HN 0.342 nan 8.290 nan 0.000 0.548 49 E N 1.502 121.651 120.200 -0.085 0.000 2.479 49 E HA 0.127 4.264 4.350 -0.355 0.000 0.193 49 E C 0.787 177.206 176.600 -0.301 0.000 1.049 49 E CA 0.133 56.445 56.400 -0.146 0.000 0.870 49 E CB 0.199 29.842 29.700 -0.094 0.000 0.944 49 E HN 0.498 nan 8.360 nan 0.000 0.492 50 E N -0.131 119.895 120.200 -0.289 0.000 2.790 50 E HA 0.284 4.421 4.350 -0.355 0.000 0.256 50 E C -0.486 175.669 176.600 -0.743 0.000 1.246 50 E CA -0.239 55.956 56.400 -0.341 0.000 1.041 50 E CB 0.504 30.128 29.700 -0.127 0.000 1.272 50 E HN -0.039 nan 8.360 nan 0.000 0.603 51 Y N -0.792 119.243 120.300 -0.442 0.000 2.570 51 Y HA 0.332 4.669 4.550 -0.356 0.000 0.345 51 Y C -2.064 173.232 175.900 -1.006 0.000 1.014 51 Y CA -2.390 55.227 58.100 -0.805 0.000 1.063 51 Y CB 1.494 39.691 38.460 -0.438 0.000 1.272 51 Y HN 0.239 nan 8.280 nan 0.000 0.477 52 P HA 0.115 nan 4.420 nan 0.000 0.276 52 P C -0.457 176.663 177.300 -0.300 0.000 1.244 52 P CA -0.380 62.149 63.100 -0.952 0.000 0.801 52 P CB 0.765 31.593 31.700 -1.454 0.000 1.006 53 T N -1.339 113.236 114.554 0.035 0.000 2.898 53 T HA 0.158 4.295 4.350 -0.355 0.000 0.301 53 T C -1.743 173.047 174.700 0.151 0.000 1.049 53 T CA -1.401 60.807 62.100 0.179 0.000 1.095 53 T CB -0.588 68.528 68.868 0.412 0.000 0.976 53 T HN 0.214 nan 8.240 nan 0.000 0.539 54 P HA -0.065 nan 4.420 nan 0.000 0.217 54 P C 0.331 177.657 177.300 0.043 0.000 1.162 54 P CA 1.668 64.812 63.100 0.073 0.000 0.901 54 P CB -0.068 31.659 31.700 0.045 0.000 0.793 55 A N -2.041 120.811 122.820 0.054 0.000 2.387 55 A HA 0.605 4.712 4.320 -0.355 0.000 0.303 55 A C -0.011 177.444 177.584 -0.214 0.000 1.145 55 A CA -0.270 51.704 52.037 -0.105 0.000 0.801 55 A CB 0.518 19.452 19.000 -0.110 0.000 1.342 55 A HN 0.112 nan 8.150 nan 0.000 0.440 56 T N -1.679 112.587 114.554 -0.479 0.000 2.874 56 T HA 0.662 4.799 4.350 -0.355 0.000 0.281 56 T C -0.663 173.738 174.700 -0.499 0.000 0.994 56 T CA -0.110 61.691 62.100 -0.499 0.000 1.015 56 T CB 0.287 68.780 68.868 -0.624 0.000 1.028 56 T HN 0.302 nan 8.240 nan 0.000 0.523 57 F N 1.344 121.244 119.950 -0.084 0.000 2.427 57 F HA 0.430 4.745 4.527 -0.354 0.000 0.348 57 F C 0.892 176.650 175.800 -0.069 0.000 1.125 57 F CA -0.944 57.031 58.000 -0.042 0.000 0.989 57 F CB 0.961 39.964 39.000 0.005 0.000 1.165 57 F HN 0.742 nan 8.300 nan 0.000 0.442 58 N N 3.233 121.963 118.700 0.050 0.000 2.727 58 N HA -0.298 4.230 4.740 -0.355 0.000 0.249 58 N C -0.098 175.372 175.510 -0.067 0.000 1.048 58 N CA 1.070 54.114 53.050 -0.009 0.000 0.714 58 N CB -0.977 37.522 38.487 0.019 0.000 0.959 58 N HN 0.723 nan 8.380 nan 0.000 0.544 59 N N -1.991 116.626 118.700 -0.138 0.000 2.782 59 N HA -0.191 4.336 4.740 -0.355 0.000 0.251 59 N C -0.964 174.416 175.510 -0.217 0.000 1.101 59 N CA 1.522 54.442 53.050 -0.215 0.000 0.764 59 N CB -0.928 37.441 38.487 -0.197 0.000 1.122 59 N HN 0.510 nan 8.380 nan 0.000 0.561 60 I N 0.797 121.280 120.570 -0.146 0.000 2.466 60 I HA 0.256 4.213 4.170 -0.355 0.000 0.289 60 I C 0.597 176.727 176.117 0.023 0.000 1.026 60 I CA -0.699 60.543 61.300 -0.098 0.000 1.078 60 I CB 0.814 38.790 38.000 -0.040 0.000 1.249 60 I HN -0.148 nan 8.210 nan 0.000 0.429 61 Y N 4.681 125.061 120.300 0.133 0.000 2.379 61 Y HA 0.174 4.511 4.550 -0.355 0.000 0.337 61 Y C 0.965 177.109 175.900 0.406 0.000 1.238 61 Y CA 0.375 58.654 58.100 0.299 0.000 1.405 61 Y CB 0.702 39.400 38.460 0.397 0.000 1.310 61 Y HN 0.379 nan 8.280 nan 0.000 0.569 62 K N 0.821 121.599 120.400 0.629 0.000 2.139 62 K HA 0.607 4.714 4.320 -0.355 0.000 0.243 62 K C -1.196 175.636 176.600 0.385 0.000 0.983 62 K CA -0.939 55.590 56.287 0.404 0.000 0.890 62 K CB 1.488 34.106 32.500 0.197 0.000 1.090 62 K HN 0.296 nan 8.250 nan 0.000 0.445 63 V N 3.040 123.078 119.914 0.206 0.000 2.481 63 V HA 0.437 4.344 4.120 -0.355 0.000 0.286 63 V C 0.039 176.164 176.094 0.051 0.000 1.042 63 V CA -0.567 61.809 62.300 0.126 0.000 0.928 63 V CB 0.884 32.691 31.823 -0.027 0.000 0.986 63 V HN 0.837 nan 8.190 nan 0.000 0.462 64 M N 2.336 121.947 119.600 0.018 0.000 2.755 64 M HA 0.734 5.001 4.480 -0.355 0.000 0.273 64 M C -1.370 174.952 176.300 0.037 0.000 1.278 64 M CA -0.862 54.451 55.300 0.022 0.000 0.819 64 M CB 2.286 34.907 32.600 0.036 0.000 1.694 64 M HN 0.561 nan 8.290 nan 0.000 0.460 65 D N 0.409 120.822 120.400 0.021 0.000 2.478 65 D HA 0.170 4.598 4.640 -0.355 0.000 0.274 65 D C -0.648 175.585 176.300 -0.112 0.000 1.234 65 D CA -0.424 53.589 54.000 0.022 0.000 1.069 65 D CB 0.117 40.911 40.800 -0.010 0.000 1.113 65 D HN 0.677 nan 8.370 nan 0.000 0.571 66 N N -1.082 117.477 118.700 -0.235 0.000 2.968 66 N HA 0.129 4.657 4.740 -0.355 0.000 0.271 66 N C -0.524 174.806 175.510 -0.300 0.000 1.174 66 N CA 0.081 52.796 53.050 -0.557 0.000 1.096 66 N CB -0.342 37.725 38.487 -0.700 0.000 1.403 66 N HN 0.361 nan 8.380 nan 0.000 0.522 67 T N -0.429 114.009 114.554 -0.194 0.000 3.028 67 T HA 0.171 4.308 4.350 -0.355 0.000 0.262 67 T C 0.380 175.094 174.700 0.023 0.000 0.916 67 T CA -0.036 62.031 62.100 -0.055 0.000 0.873 67 T CB 0.715 69.570 68.868 -0.021 0.000 1.232 67 T HN 0.233 nan 8.240 nan 0.000 0.529 68 E N 0.616 120.823 120.200 0.011 0.000 2.849 68 E HA 0.185 4.322 4.350 -0.355 0.000 0.257 68 E C 0.506 177.216 176.600 0.183 0.000 1.306 68 E CA -0.489 55.982 56.400 0.119 0.000 1.058 68 E CB 0.298 30.044 29.700 0.076 0.000 1.249 68 E HN 0.431 nan 8.360 nan 0.000 0.638 69 W N 0.116 121.489 121.300 0.121 0.000 3.290 69 W HA 0.054 4.500 4.660 -0.357 0.000 0.287 69 W C 0.727 177.329 176.519 0.138 0.000 1.288 69 W CA 0.915 58.340 57.345 0.133 0.000 1.725 69 W CB -0.267 29.280 29.460 0.146 0.000 1.103 69 W HN 0.302 nan 8.180 nan 0.000 0.670 70 T N -3.100 111.230 114.554 -0.374 0.000 3.010 70 T HA 0.082 4.219 4.350 -0.355 0.000 0.257 70 T C 1.304 175.958 174.700 -0.077 0.000 1.020 70 T CA 0.011 61.903 62.100 -0.346 0.000 0.938 70 T CB -0.554 68.086 68.868 -0.380 0.000 1.049 70 T HN -0.019 nan 8.240 nan 0.000 0.522 71 N N 2.214 120.855 118.700 -0.098 0.000 2.149 71 N HA -0.090 4.438 4.740 -0.355 0.000 0.188 71 N C 2.151 177.777 175.510 0.194 0.000 1.019 71 N CA 1.549 54.570 53.050 -0.049 0.000 0.857 71 N CB -0.533 37.681 38.487 -0.454 0.000 0.997 71 N HN 0.618 nan 8.380 nan 0.000 0.426 72 G N 0.455 109.248 108.800 -0.012 0.000 2.448 72 G HA2 -0.189 3.558 3.960 -0.355 0.000 0.219 72 G HA3 -0.189 3.558 3.960 -0.355 0.000 0.219 72 G C 1.129 175.881 174.900 -0.247 0.000 1.127 72 G CA 0.240 45.170 45.100 -0.283 0.000 0.766 72 G HN 0.184 nan 8.290 nan 0.000 0.552 73 F N -0.449 119.492 119.950 -0.015 0.000 2.234 73 F HA 0.081 4.394 4.527 -0.358 0.000 0.299 73 F C 2.357 178.220 175.800 0.104 0.000 1.087 73 F CA 0.131 58.102 58.000 -0.048 0.000 1.340 73 F CB -0.585 38.444 39.000 0.048 0.000 1.031 73 F HN 0.324 nan 8.300 nan 0.000 0.500 74 W N 1.387 122.763 121.300 0.126 0.000 2.355 74 W HA -0.234 4.215 4.660 -0.352 0.000 0.309 74 W C 1.773 178.306 176.519 0.025 0.000 1.206 74 W CA 2.119 59.479 57.345 0.026 0.000 1.284 74 W CB -0.561 28.857 29.460 -0.070 0.000 1.145 74 W HN -0.051 nan 8.180 nan 0.000 0.502 75 T N 0.581 115.078 114.554 -0.094 0.000 2.788 75 T HA -0.119 4.019 4.350 -0.355 0.000 0.268 75 T C 1.925 176.501 174.700 -0.207 0.000 1.044 75 T CA 1.700 63.629 62.100 -0.285 0.000 1.139 75 T CB -1.001 67.885 68.868 0.031 0.000 0.867 75 T HN 0.342 nan 8.240 nan 0.000 0.454 76 G N 0.648 109.456 108.800 0.014 0.000 2.446 76 G HA2 -0.249 3.499 3.960 -0.355 0.000 0.217 76 G HA3 -0.249 3.499 3.960 -0.355 0.000 0.217 76 G C 1.887 177.053 174.900 0.445 0.000 1.168 76 G CA 1.051 46.326 45.100 0.291 0.000 0.771 76 G HN 0.548 nan 8.290 nan 0.000 0.551 77 C N 0.342 119.808 119.300 0.276 0.000 2.401 77 C HA -0.009 4.238 4.460 -0.355 0.000 0.276 77 C C 2.935 177.840 174.990 -0.141 0.000 1.233 77 C CA 0.711 59.767 59.018 0.064 0.000 1.753 77 C CB -1.117 26.611 27.740 -0.019 0.000 2.029 77 C HN 0.438 nan 8.230 nan 0.000 0.478 78 L N -1.376 119.607 121.223 -0.399 0.000 2.046 78 L HA -0.178 3.949 4.340 -0.355 0.000 0.208 78 L C 2.557 179.284 176.870 -0.238 0.000 1.077 78 L CA 1.794 56.327 54.840 -0.512 0.000 0.747 78 L CB -0.587 40.955 42.059 -0.862 0.000 0.896 78 L HN 0.519 nan 8.230 nan 0.000 0.432 79 W N 0.004 121.287 121.300 -0.028 0.000 2.402 79 W HA -0.132 4.317 4.660 -0.352 0.000 0.286 79 W C 2.405 179.110 176.519 0.310 0.000 1.221 79 W CA 0.127 57.538 57.345 0.111 0.000 1.257 79 W CB -0.162 29.279 29.460 -0.031 0.000 1.120 79 W HN 0.046 nan 8.180 nan 0.000 0.551 80 L N -0.117 121.384 121.223 0.464 0.000 2.056 80 L HA -0.191 3.936 4.340 -0.355 0.000 0.207 80 L C 2.691 179.654 176.870 0.155 0.000 1.078 80 L CA 1.249 56.233 54.840 0.240 0.000 0.749 80 L CB -1.225 40.823 42.059 -0.019 0.000 0.901 80 L HN -0.009 nan 8.230 nan 0.000 0.433 81 A N -0.682 122.198 122.820 0.100 0.000 1.902 81 A HA -0.295 3.812 4.320 -0.355 0.000 0.217 81 A C 2.192 179.918 177.584 0.237 0.000 1.181 81 A CA 1.541 53.636 52.037 0.097 0.000 0.623 81 A CB -0.958 18.031 19.000 -0.018 0.000 0.818 81 A HN 0.467 nan 8.150 nan 0.000 0.443 82 Y N 0.868 121.254 120.300 0.144 0.000 2.128 82 Y HA -0.266 4.071 4.550 -0.356 0.000 0.284 82 Y C 2.476 178.523 175.900 0.245 0.000 1.154 82 Y CA 2.149 60.371 58.100 0.204 0.000 1.149 82 Y CB -0.025 38.603 38.460 0.280 0.000 0.976 82 Y HN 0.365 nan 8.280 nan 0.000 0.505 83 E N -0.551 119.856 120.200 0.345 0.000 2.114 83 E HA -0.331 3.807 4.350 -0.355 0.000 0.199 83 E C 1.918 178.611 176.600 0.155 0.000 1.008 83 E CA 2.016 58.572 56.400 0.260 0.000 0.810 83 E CB -0.963 28.945 29.700 0.347 0.000 0.739 83 E HN 0.666 nan 8.360 nan 0.000 0.456 84 Y N 2.288 122.611 120.300 0.038 0.000 2.130 84 Y HA -0.144 4.191 4.550 -0.358 0.000 0.287 84 Y C 1.912 177.805 175.900 -0.012 0.000 1.124 84 Y CA 2.263 60.364 58.100 0.003 0.000 1.118 84 Y CB -0.132 38.293 38.460 -0.058 0.000 0.994 84 Y HN 0.169 nan 8.280 nan 0.000 0.497 85 N N -1.880 116.837 118.700 0.029 0.000 2.250 85 N HA 0.033 4.560 4.740 -0.355 0.000 0.190 85 N C -0.001 175.445 175.510 -0.106 0.000 1.116 85 N CA 0.602 53.616 53.050 -0.060 0.000 0.881 85 N CB 0.363 38.929 38.487 0.132 0.000 1.006 85 N HN 0.153 nan 8.380 nan 0.000 0.491 86 Q N 0.828 120.473 119.800 -0.258 0.000 2.481 86 Q HA -0.184 3.943 4.340 -0.355 0.000 0.258 86 Q C -1.184 174.751 176.000 -0.109 0.000 0.961 86 Q CA 1.097 56.611 55.803 -0.482 0.000 1.121 86 Q CB -1.762 26.797 28.738 -0.298 0.000 1.503 86 Q HN 0.542 nan 8.270 nan 0.000 0.544 87 D N 0.249 120.710 120.400 0.101 0.000 2.342 87 D HA 0.020 4.448 4.640 -0.355 0.000 0.260 87 D C 0.871 177.394 176.300 0.371 0.000 1.278 87 D CA 0.050 54.191 54.000 0.235 0.000 0.910 87 D CB 0.709 41.679 40.800 0.283 0.000 1.079 87 D HN -0.018 nan 8.370 nan 0.000 0.496 88 K N 3.578 124.158 120.400 0.302 0.000 2.286 88 K HA -0.203 3.904 4.320 -0.355 0.000 0.203 88 K C 1.629 178.296 176.600 0.112 0.000 1.045 88 K CA 0.646 57.077 56.287 0.240 0.000 0.935 88 K CB -0.006 32.590 32.500 0.160 0.000 0.737 88 K HN 0.513 nan 8.250 nan 0.000 0.460 89 K N 1.271 121.741 120.400 0.116 0.000 2.032 89 K HA -0.134 3.973 4.320 -0.355 0.000 0.209 89 K C 2.172 178.753 176.600 -0.032 0.000 1.048 89 K CA 1.084 57.407 56.287 0.061 0.000 0.927 89 K CB -0.096 32.476 32.500 0.120 0.000 0.712 89 K HN 0.034 nan 8.250 nan 0.000 0.441 90 L N 0.938 122.143 121.223 -0.030 0.000 2.046 90 L HA -0.195 3.932 4.340 -0.355 0.000 0.208 90 L C 2.538 179.162 176.870 -0.411 0.000 1.077 90 L CA 1.665 56.383 54.840 -0.203 0.000 0.747 90 L CB -0.526 41.485 42.059 -0.081 0.000 0.896 90 L HN 0.240 nan 8.230 nan 0.000 0.432 91 K N 0.095 120.271 120.400 -0.373 0.000 2.148 91 K HA -0.174 3.933 4.320 -0.355 0.000 0.204 91 K C 1.835 178.273 176.600 -0.271 0.000 1.050 91 K CA 1.424 57.388 56.287 -0.538 0.000 0.942 91 K CB -0.404 31.730 32.500 -0.610 0.000 0.724 91 K HN 0.182 nan 8.250 nan 0.000 0.446 92 N N 0.974 119.584 118.700 -0.150 0.000 2.080 92 N HA -0.122 4.405 4.740 -0.355 0.000 0.189 92 N C 1.791 177.257 175.510 -0.073 0.000 1.036 92 N CA 1.907 54.922 53.050 -0.057 0.000 0.846 92 N CB -0.068 38.406 38.487 -0.021 0.000 1.015 92 N HN 0.333 nan 8.380 nan 0.000 0.423 93 I N 1.427 121.907 120.570 -0.149 0.000 2.179 93 I HA -0.211 3.746 4.170 -0.355 0.000 0.242 93 I C 2.614 178.587 176.117 -0.241 0.000 1.088 93 I CA 1.178 62.383 61.300 -0.158 0.000 1.357 93 I CB -0.423 37.488 38.000 -0.149 0.000 1.051 93 I HN 0.120 nan 8.210 nan 0.000 0.409 94 A N -0.045 122.485 122.820 -0.484 0.000 1.908 94 A HA -0.311 3.797 4.320 -0.355 0.000 0.218 94 A C 2.361 179.804 177.584 -0.235 0.000 1.181 94 A CA 1.975 53.604 52.037 -0.680 0.000 0.627 94 A CB -1.181 16.750 19.000 -1.781 0.000 0.818 94 A HN 0.578 nan 8.150 nan 0.000 0.445 95 H N -0.247 118.725 119.070 -0.164 0.000 2.457 95 H HA -0.021 4.322 4.556 -0.355 0.000 0.294 95 H C 1.774 177.134 175.328 0.054 0.000 1.064 95 H CA 1.696 57.799 56.048 0.091 0.000 1.330 95 H CB 0.057 29.884 29.762 0.108 0.000 1.395 95 H HN 0.493 nan 8.280 nan 0.000 0.541 96 K N 0.013 120.385 120.400 -0.047 0.000 2.217 96 K HA -0.072 4.035 4.320 -0.355 0.000 0.202 96 K C 1.946 178.510 176.600 -0.060 0.000 1.051 96 K CA 0.886 57.128 56.287 -0.075 0.000 0.952 96 K CB 0.244 32.721 32.500 -0.039 0.000 0.736 96 K HN 0.269 nan 8.250 nan 0.000 0.453 97 N N 0.413 119.100 118.700 -0.021 0.000 2.106 97 N HA -0.133 4.395 4.740 -0.355 0.000 0.188 97 N C 1.760 177.403 175.510 0.221 0.000 1.029 97 N CA 0.960 54.081 53.050 0.118 0.000 0.848 97 N CB -0.520 38.096 38.487 0.214 0.000 1.007 97 N HN -0.091 nan 8.380 nan 0.000 0.423 98 V N 1.788 121.813 119.914 0.184 0.000 2.282 98 V HA -0.205 3.703 4.120 -0.355 0.000 0.249 98 V C 2.336 178.469 176.094 0.066 0.000 1.057 98 V CA 1.347 63.752 62.300 0.175 0.000 1.032 98 V CB -0.609 31.277 31.823 0.103 0.000 0.645 98 V HN 0.251 nan 8.190 nan 0.000 0.447 99 L N -0.116 121.042 121.223 -0.109 0.000 2.083 99 L HA -0.167 3.961 4.340 -0.355 0.000 0.209 99 L C 2.679 179.539 176.870 -0.017 0.000 1.083 99 L CA 1.804 56.592 54.840 -0.087 0.000 0.752 99 L CB -0.668 41.301 42.059 -0.149 0.000 0.899 99 L HN 0.410 nan 8.230 nan 0.000 0.433 100 S N -0.295 115.385 115.700 -0.033 0.000 2.383 100 S HA -0.130 4.128 4.470 -0.355 0.000 0.227 100 S C 1.925 176.445 174.600 -0.134 0.000 1.026 100 S CA 1.074 59.223 58.200 -0.085 0.000 0.981 100 S CB -0.274 62.867 63.200 -0.098 0.000 0.818 100 S HN 0.336 nan 8.310 nan 0.000 0.472 101 F N 0.801 120.719 119.950 -0.052 0.000 2.206 101 F HA 0.071 4.387 4.527 -0.352 0.000 0.298 101 F C 2.029 177.889 175.800 0.100 0.000 1.090 101 F CA 0.703 58.636 58.000 -0.111 0.000 1.323 101 F CB -0.255 38.523 39.000 -0.370 0.000 1.028 101 F HN 0.269 nan 8.300 nan 0.000 0.492 102 L N 0.662 122.037 121.223 0.254 0.000 2.056 102 L HA -0.217 3.910 4.340 -0.355 0.000 0.207 102 L C 2.191 179.136 176.870 0.126 0.000 1.078 102 L CA 1.726 56.681 54.840 0.192 0.000 0.749 102 L CB -1.114 41.012 42.059 0.112 0.000 0.901 102 L HN 0.146 nan 8.230 nan 0.000 0.433 103 N N 0.065 118.811 118.700 0.078 0.000 2.120 103 N HA -0.283 4.244 4.740 -0.355 0.000 0.188 103 N C 2.180 177.723 175.510 0.055 0.000 1.024 103 N CA 1.572 54.648 53.050 0.044 0.000 0.852 103 N CB -0.134 38.360 38.487 0.011 0.000 1.003 103 N HN 0.440 nan 8.380 nan 0.000 0.424 104 R N 0.264 120.807 120.500 0.073 0.000 2.073 104 R HA -0.046 4.082 4.340 -0.355 0.000 0.234 104 R C 2.282 178.663 176.300 0.135 0.000 1.134 104 R CA 0.944 57.097 56.100 0.089 0.000 0.952 104 R CB -0.237 30.115 30.300 0.087 0.000 0.850 104 R HN 0.245 nan 8.270 nan 0.000 0.433 105 I N 1.457 122.143 120.570 0.193 0.000 2.617 105 I HA -0.168 3.789 4.170 -0.355 0.000 0.256 105 I C 0.917 177.055 176.117 0.034 0.000 1.167 105 I CA 1.067 62.423 61.300 0.092 0.000 1.469 105 I CB -0.655 37.339 38.000 -0.009 0.000 1.098 105 I HN 0.245 nan 8.210 nan 0.000 0.436 106 N N 1.612 120.340 118.700 0.047 0.000 2.244 106 N HA -0.116 4.411 4.740 -0.355 0.000 0.183 106 N C 1.071 176.593 175.510 0.019 0.000 1.016 106 N CA 1.016 54.081 53.050 0.025 0.000 0.866 106 N CB -0.240 38.264 38.487 0.029 0.000 0.980 106 N HN 0.395 nan 8.380 nan 0.000 0.430 107 N N 0.424 119.140 118.700 0.026 0.000 2.205 107 N HA 0.096 4.623 4.740 -0.355 0.000 0.201 107 N C -0.355 175.168 175.510 0.021 0.000 1.128 107 N CA -0.031 53.031 53.050 0.019 0.000 0.867 107 N CB 0.566 39.064 38.487 0.017 0.000 0.996 107 N HN -0.038 nan 8.380 nan 0.000 0.503 108 R N 0.400 120.916 120.500 0.026 0.000 3.416 108 R HA -0.142 3.985 4.340 -0.355 0.000 0.263 108 R C -0.730 175.592 176.300 0.036 0.000 1.053 108 R CA 0.333 56.449 56.100 0.028 0.000 0.705 108 R CB -2.361 27.947 30.300 0.014 0.000 1.124 108 R HN 0.315 nan 8.270 nan 0.000 0.444 109 I N 0.537 121.133 120.570 0.043 0.000 2.436 109 I HA 0.170 4.127 4.170 -0.355 0.000 0.289 109 I C 1.324 177.472 176.117 0.051 0.000 1.083 109 I CA 0.541 61.862 61.300 0.035 0.000 1.372 109 I CB 0.903 38.912 38.000 0.016 0.000 1.408 109 I HN 0.479 nan 8.210 nan 0.000 0.516 110 A N 5.439 128.290 122.820 0.051 0.000 2.560 110 A HA -0.185 3.922 4.320 -0.355 0.000 0.299 110 A C -0.374 177.267 177.584 0.094 0.000 1.484 110 A CA 0.332 52.410 52.037 0.068 0.000 0.749 110 A CB -1.611 17.427 19.000 0.064 0.000 1.072 110 A HN 0.464 nan 8.150 nan 0.000 0.426 111 L N 0.582 121.857 121.223 0.087 0.000 2.282 111 L HA 0.730 4.857 4.340 -0.355 0.000 0.288 111 L C 0.010 176.935 176.870 0.091 0.000 1.033 111 L CA -0.104 54.795 54.840 0.098 0.000 0.807 111 L CB 1.577 43.681 42.059 0.075 0.000 1.209 111 L HN 0.477 nan 8.230 nan 0.000 0.423 112 D N 0.526 120.989 120.400 0.106 0.000 2.629 112 D HA 0.206 4.634 4.640 -0.355 0.000 0.250 112 D C 1.048 177.364 176.300 0.028 0.000 1.126 112 D CA -0.262 53.793 54.000 0.091 0.000 0.852 112 D CB 1.157 42.023 40.800 0.109 0.000 1.335 112 D HN 0.585 nan 8.370 nan 0.000 0.518 113 H N 3.460 122.459 119.070 -0.119 0.000 2.518 113 H HA -0.095 4.248 4.556 -0.355 0.000 0.289 113 H C 0.346 175.506 175.328 -0.280 0.000 1.051 113 H CA 1.127 57.013 56.048 -0.271 0.000 1.280 113 H CB -0.008 29.488 29.762 -0.443 0.000 1.380 113 H HN 0.529 nan 8.280 nan 0.000 0.566 114 H N 0.581 119.345 119.070 -0.509 0.000 2.559 114 H HA -0.008 4.335 4.556 -0.355 0.000 0.273 114 H C 0.387 175.686 175.328 -0.048 0.000 1.000 114 H CA 0.970 56.834 56.048 -0.306 0.000 1.195 114 H CB 0.416 29.998 29.762 -0.300 0.000 1.368 114 H HN 0.557 nan 8.280 nan 0.000 0.592 115 D N -0.482 119.994 120.400 0.125 0.000 2.520 115 D HA 0.082 4.509 4.640 -0.355 0.000 0.223 115 D C 2.023 178.484 176.300 0.268 0.000 1.186 115 D CA -0.107 54.087 54.000 0.323 0.000 0.821 115 D CB 0.589 41.604 40.800 0.359 0.000 1.072 115 D HN 0.235 nan 8.370 nan 0.000 0.518 116 L N 0.835 122.124 121.223 0.109 0.000 2.131 116 L HA -0.019 4.108 4.340 -0.355 0.000 0.210 116 L C 2.513 179.420 176.870 0.063 0.000 1.092 116 L CA 1.535 56.424 54.840 0.081 0.000 0.759 116 L CB -0.468 41.550 42.059 -0.068 0.000 0.903 116 L HN 0.068 nan 8.230 nan 0.000 0.435 117 G N -0.014 108.759 108.800 -0.044 0.000 2.433 117 G HA2 -0.258 3.489 3.960 -0.355 0.000 0.216 117 G HA3 -0.258 3.489 3.960 -0.355 0.000 0.216 117 G C 1.421 176.287 174.900 -0.057 0.000 1.186 117 G CA 0.605 45.640 45.100 -0.108 0.000 0.779 117 G HN 0.262 nan 8.290 nan 0.000 0.543 118 F N 0.379 120.419 119.950 0.149 0.000 2.216 118 F HA 0.082 4.396 4.527 -0.355 0.000 0.300 118 F C 2.532 178.125 175.800 -0.345 0.000 1.085 118 F CA 0.426 58.441 58.000 0.024 0.000 1.326 118 F CB -0.114 39.011 39.000 0.208 0.000 1.027 118 F HN 0.038 nan 8.300 nan 0.000 0.497 119 L N -1.987 119.230 121.223 -0.011 0.000 2.131 119 L HA -0.151 3.976 4.340 -0.355 0.000 0.206 119 L C 1.591 178.018 176.870 -0.739 0.000 1.087 119 L CA 1.265 55.943 54.840 -0.270 0.000 0.767 119 L CB -0.415 41.674 42.059 0.051 0.000 0.917 119 L HN 0.143 nan 8.230 nan 0.000 0.441 120 Y N -1.752 118.277 120.300 -0.451 0.000 2.462 120 Y HA 0.026 4.362 4.550 -0.356 0.000 0.253 120 Y C 2.518 178.120 175.900 -0.496 0.000 1.095 120 Y CA 0.261 58.054 58.100 -0.512 0.000 1.283 120 Y CB 0.122 38.384 38.460 -0.330 0.000 1.138 120 Y HN -0.007 nan 8.280 nan 0.000 0.522 121 T N 1.507 115.848 114.554 -0.354 0.000 2.732 121 T HA -0.063 4.074 4.350 -0.355 0.000 0.261 121 T C -0.741 173.586 174.700 -0.621 0.000 1.040 121 T CA 1.186 62.986 62.100 -0.499 0.000 1.145 121 T CB -1.203 67.346 68.868 -0.531 0.000 0.866 121 T HN 0.146 nan 8.240 nan 0.000 0.427 122 P HA 0.131 nan 4.420 nan 0.000 0.245 122 P C 1.238 178.322 177.300 -0.360 0.000 1.206 122 P CA 0.703 63.509 63.100 -0.489 0.000 0.781 122 P CB -0.036 31.328 31.700 -0.560 0.000 0.994 123 S N -1.599 113.834 115.700 -0.445 0.000 2.541 123 S HA 0.001 4.259 4.470 -0.355 0.000 0.219 123 S C 1.996 176.448 174.600 -0.247 0.000 1.025 123 S CA 0.683 58.717 58.200 -0.278 0.000 0.917 123 S CB -1.027 61.741 63.200 -0.719 0.000 0.859 123 S HN 0.096 nan 8.310 nan 0.000 0.584 124 C N 1.999 121.065 119.300 -0.389 0.000 2.541 124 C HA 0.211 4.458 4.460 -0.355 0.000 0.284 124 C C 3.108 177.896 174.990 -0.336 0.000 1.341 124 C CA 0.926 59.790 59.018 -0.258 0.000 1.732 124 C CB -1.289 26.366 27.740 -0.142 0.000 2.126 124 C HN 0.685 nan 8.230 nan 0.000 0.505 125 T N 1.922 116.207 114.554 -0.448 0.000 2.720 125 T HA -0.154 3.983 4.350 -0.355 0.000 0.268 125 T C 2.148 176.537 174.700 -0.519 0.000 1.037 125 T CA 1.758 63.507 62.100 -0.586 0.000 1.144 125 T CB -0.578 67.828 68.868 -0.770 0.000 0.864 125 T HN 0.608 nan 8.240 nan 0.000 0.444 126 A N 1.640 124.040 122.820 -0.700 0.000 1.884 126 A HA -0.278 3.829 4.320 -0.355 0.000 0.219 126 A C 2.229 179.140 177.584 -1.121 0.000 1.197 126 A CA 2.385 53.730 52.037 -1.154 0.000 0.637 126 A CB -0.870 17.161 19.000 -1.615 0.000 0.827 126 A HN 0.672 nan 8.150 nan 0.000 0.450 127 E N -1.903 117.597 120.200 -1.167 0.000 2.077 127 E HA -0.249 3.888 4.350 -0.355 0.000 0.193 127 E C 1.874 178.163 176.600 -0.519 0.000 0.989 127 E CA 1.434 57.152 56.400 -1.137 0.000 0.800 127 E CB -0.399 28.901 29.700 -0.668 0.000 0.746 127 E HN 0.713 nan 8.360 nan 0.000 0.452 128 Y N 1.104 121.163 120.300 -0.402 0.000 2.207 128 Y HA -0.208 4.128 4.550 -0.357 0.000 0.287 128 Y C 2.150 177.956 175.900 -0.158 0.000 1.156 128 Y CA 1.650 59.627 58.100 -0.204 0.000 1.182 128 Y CB 0.123 38.515 38.460 -0.112 0.000 0.979 128 Y HN -0.017 nan 8.280 nan 0.000 0.521 129 R N 0.263 120.656 120.500 -0.179 0.000 2.081 129 R HA -0.164 3.964 4.340 -0.355 0.000 0.235 129 R C 2.223 178.414 176.300 -0.182 0.000 1.131 129 R CA 1.892 57.904 56.100 -0.147 0.000 0.960 129 R CB -1.001 29.269 30.300 -0.050 0.000 0.856 129 R HN 0.471 nan 8.270 nan 0.000 0.436 130 I N 1.319 121.751 120.570 -0.230 0.000 2.235 130 I HA -0.220 3.738 4.170 -0.355 0.000 0.241 130 I C 1.590 177.636 176.117 -0.118 0.000 1.085 130 I CA 1.610 62.832 61.300 -0.130 0.000 1.378 130 I CB -0.140 37.764 38.000 -0.161 0.000 1.076 130 I HN 0.316 nan 8.210 nan 0.000 0.415 131 N N -0.679 117.902 118.700 -0.199 0.000 2.118 131 N HA 0.118 4.645 4.740 -0.355 0.000 0.226 131 N C 1.139 176.532 175.510 -0.195 0.000 1.305 131 N CA 0.598 53.562 53.050 -0.144 0.000 0.890 131 N CB 1.442 39.883 38.487 -0.078 0.000 1.118 131 N HN 0.298 nan 8.380 nan 0.000 0.511 132 G N 1.850 110.445 108.800 -0.341 0.000 2.176 132 G HA2 -0.312 3.435 3.960 -0.355 0.000 0.252 132 G HA3 -0.312 3.435 3.960 -0.355 0.000 0.252 132 G C -0.440 174.421 174.900 -0.065 0.000 1.024 132 G CA 0.515 45.329 45.100 -0.477 0.000 0.755 132 G HN 0.645 nan 8.290 nan 0.000 0.507 133 D N -0.434 119.976 120.400 0.016 0.000 2.487 133 D HA 0.297 4.724 4.640 -0.355 0.000 0.243 133 D C 1.959 178.390 176.300 0.218 0.000 1.154 133 D CA 0.690 54.752 54.000 0.105 0.000 0.876 133 D CB 0.980 41.841 40.800 0.102 0.000 1.161 133 D HN 0.618 nan 8.370 nan 0.000 0.478 134 V N 2.203 122.218 119.914 0.168 0.000 2.809 134 V HA -0.111 3.796 4.120 -0.355 0.000 0.256 134 V C 1.826 177.985 176.094 0.110 0.000 1.080 134 V CA 0.890 63.278 62.300 0.148 0.000 1.102 134 V CB -0.426 31.458 31.823 0.103 0.000 0.705 134 V HN 0.417 nan 8.190 nan 0.000 0.475 135 K N 1.411 121.889 120.400 0.130 0.000 2.103 135 K HA 0.198 4.305 4.320 -0.355 0.000 0.204 135 K C 2.415 179.072 176.600 0.094 0.000 1.052 135 K CA 1.493 57.846 56.287 0.110 0.000 0.945 135 K CB -0.697 31.886 32.500 0.138 0.000 0.722 135 K HN 0.581 nan 8.250 nan 0.000 0.443 136 A N 1.593 124.483 122.820 0.116 0.000 1.898 136 A HA -0.138 3.969 4.320 -0.355 0.000 0.216 136 A C 2.206 179.792 177.584 0.004 0.000 1.181 136 A CA 1.114 53.191 52.037 0.068 0.000 0.620 136 A CB -0.513 18.527 19.000 0.067 0.000 0.819 136 A HN 0.208 nan 8.150 nan 0.000 0.442 137 L N 0.187 121.406 121.223 -0.007 0.000 1.994 137 L HA -0.160 3.967 4.340 -0.355 0.000 0.208 137 L C 2.271 179.092 176.870 -0.082 0.000 1.071 137 L CA 2.730 57.467 54.840 -0.172 0.000 0.745 137 L CB -0.769 41.087 42.059 -0.338 0.000 0.892 137 L HN 0.602 nan 8.230 nan 0.000 0.431 138 E N -0.533 119.651 120.200 -0.027 0.000 2.065 138 E HA -0.315 3.822 4.350 -0.355 0.000 0.201 138 E C 2.025 178.620 176.600 -0.008 0.000 1.016 138 E CA 1.598 57.991 56.400 -0.011 0.000 0.818 138 E CB -0.245 29.466 29.700 0.018 0.000 0.749 138 E HN 0.641 nan 8.360 nan 0.000 0.453 139 A N -0.019 122.819 122.820 0.030 0.000 1.930 139 A HA -0.139 3.969 4.320 -0.355 0.000 0.217 139 A C 2.359 179.937 177.584 -0.010 0.000 1.175 139 A CA 1.895 53.977 52.037 0.074 0.000 0.627 139 A CB -0.748 18.386 19.000 0.222 0.000 0.815 139 A HN 0.327 nan 8.150 nan 0.000 0.443 140 T N 0.511 115.052 114.554 -0.023 0.000 2.701 140 T HA -0.088 4.049 4.350 -0.355 0.000 0.263 140 T C 1.816 176.450 174.700 -0.110 0.000 1.040 140 T CA 1.427 63.471 62.100 -0.093 0.000 1.147 140 T CB -0.283 68.484 68.868 -0.169 0.000 0.865 140 T HN 0.300 nan 8.240 nan 0.000 0.426 141 I N 1.461 121.988 120.570 -0.072 0.000 2.208 141 I HA -0.140 3.817 4.170 -0.355 0.000 0.245 141 I C 2.282 178.341 176.117 -0.097 0.000 1.097 141 I CA 1.545 62.788 61.300 -0.094 0.000 1.363 141 I CB -0.989 36.958 38.000 -0.088 0.000 1.051 141 I HN 0.296 nan 8.210 nan 0.000 0.413 142 K N 0.629 120.967 120.400 -0.102 0.000 2.097 142 K HA -0.086 4.021 4.320 -0.355 0.000 0.206 142 K C 2.184 178.670 176.600 -0.191 0.000 1.049 142 K CA 1.421 57.642 56.287 -0.111 0.000 0.933 142 K CB -0.124 32.324 32.500 -0.088 0.000 0.717 142 K HN 0.301 nan 8.250 nan 0.000 0.442 143 A N 1.211 123.836 122.820 -0.326 0.000 1.969 143 A HA -0.048 4.059 4.320 -0.355 0.000 0.218 143 A C 2.277 179.700 177.584 -0.267 0.000 1.169 143 A CA 1.621 53.378 52.037 -0.467 0.000 0.635 143 A CB -0.433 18.020 19.000 -0.913 0.000 0.810 143 A HN 0.321 nan 8.150 nan 0.000 0.445 144 A N -0.147 122.563 122.820 -0.184 0.000 1.929 144 A HA -0.108 4.000 4.320 -0.355 0.000 0.216 144 A C 1.714 179.294 177.584 -0.006 0.000 1.176 144 A CA 1.655 53.629 52.037 -0.106 0.000 0.628 144 A CB -0.395 18.513 19.000 -0.154 0.000 0.816 144 A HN 0.411 nan 8.150 nan 0.000 0.444 145 D N -0.598 119.804 120.400 0.005 0.000 2.183 145 D HA -0.074 4.353 4.640 -0.355 0.000 0.203 145 D C 1.815 178.091 176.300 -0.040 0.000 0.969 145 D CA 1.141 55.169 54.000 0.047 0.000 0.842 145 D CB -0.051 40.772 40.800 0.037 0.000 0.957 145 D HN 0.306 nan 8.370 nan 0.000 0.484 146 K N 0.262 120.605 120.400 -0.095 0.000 2.296 146 K HA -0.009 4.098 4.320 -0.355 0.000 0.200 146 K C 1.694 178.189 176.600 -0.174 0.000 1.048 146 K CA 0.180 56.392 56.287 -0.125 0.000 0.966 146 K CB -0.133 32.285 32.500 -0.137 0.000 0.754 146 K HN 0.010 nan 8.250 nan 0.000 0.466 147 L N -0.028 121.082 121.223 -0.189 0.000 2.209 147 L HA 0.051 4.179 4.340 -0.355 0.000 0.207 147 L C 1.662 178.326 176.870 -0.344 0.000 1.094 147 L CA 1.426 56.080 54.840 -0.310 0.000 0.790 147 L CB -0.262 41.645 42.059 -0.254 0.000 0.932 147 L HN 0.171 nan 8.230 nan 0.000 0.447 148 M N -0.188 119.334 119.600 -0.130 0.000 2.099 148 M HA -0.157 4.110 4.480 -0.355 0.000 0.262 148 M C 2.100 178.350 176.300 -0.084 0.000 1.067 148 M CA 1.817 57.089 55.300 -0.047 0.000 1.124 148 M CB -0.916 31.687 32.600 0.004 0.000 1.353 148 M HN 0.487 nan 8.290 nan 0.000 0.410 149 E N -0.174 119.957 120.200 -0.115 0.000 2.150 149 E HA -0.169 3.968 4.350 -0.355 0.000 0.193 149 E C 1.824 178.327 176.600 -0.163 0.000 0.985 149 E CA 0.835 57.169 56.400 -0.110 0.000 0.814 149 E CB -0.401 29.243 29.700 -0.092 0.000 0.752 149 E HN 0.478 nan 8.360 nan 0.000 0.466 150 R N -0.773 119.555 120.500 -0.287 0.000 2.275 150 R HA 0.014 4.141 4.340 -0.355 0.000 0.199 150 R C 1.250 177.241 176.300 -0.515 0.000 0.989 150 R CA 0.553 56.373 56.100 -0.467 0.000 1.016 150 R CB 0.025 29.930 30.300 -0.660 0.000 0.918 150 R HN 0.245 nan 8.270 nan 0.000 0.473 151 Y N 0.672 120.769 120.300 -0.339 0.000 2.347 151 Y HA 0.069 4.405 4.550 -0.356 0.000 0.294 151 Y C 1.644 177.463 175.900 -0.135 0.000 1.117 151 Y CA -0.026 57.915 58.100 -0.266 0.000 1.184 151 Y CB -0.373 37.897 38.460 -0.318 0.000 1.047 151 Y HN 0.042 nan 8.280 nan 0.000 0.546 173 I N -1.369 119.208 120.570 0.011 0.000 2.934 173 I HA 0.542 4.499 4.170 -0.355 0.000 0.306 173 I C 1.105 177.226 176.117 0.006 0.000 1.110 173 I CA -1.020 60.272 61.300 -0.014 0.000 1.019 173 I CB 1.791 39.800 38.000 0.014 0.000 1.227 173 I HN 0.361 nan 8.210 nan 0.000 0.434 174 I N 2.976 123.570 120.570 0.040 0.000 2.315 174 I HA -0.268 3.690 4.170 -0.355 0.000 0.251 174 I C 1.924 178.062 176.117 0.035 0.000 1.125 174 I CA 1.837 63.175 61.300 0.064 0.000 1.392 174 I CB -0.600 37.499 38.000 0.164 0.000 1.065 174 I HN 0.734 nan 8.210 nan 0.000 0.424 175 N N -0.157 118.530 118.700 -0.022 0.000 2.184 175 N HA -0.235 4.293 4.740 -0.355 0.000 0.190 175 N C 1.879 177.294 175.510 -0.158 0.000 1.011 175 N CA 1.814 54.715 53.050 -0.248 0.000 0.867 175 N CB -1.044 37.367 38.487 -0.125 0.000 0.993 175 N HN 0.439 nan 8.380 nan 0.000 0.433 176 C N 0.317 119.590 119.300 -0.046 0.000 2.419 176 C HA 0.039 4.286 4.460 -0.355 0.000 0.281 176 C C 2.458 177.432 174.990 -0.027 0.000 1.336 176 C CA 0.078 59.088 59.018 -0.013 0.000 1.770 176 C CB -1.301 26.482 27.740 0.072 0.000 1.929 176 C HN 0.468 nan 8.230 nan 0.000 0.509 177 L N -0.180 121.030 121.223 -0.022 0.000 2.187 177 L HA -0.152 3.975 4.340 -0.355 0.000 0.213 177 L C 2.487 179.345 176.870 -0.020 0.000 1.100 177 L CA 0.938 55.805 54.840 0.046 0.000 0.765 177 L CB -0.600 41.507 42.059 0.079 0.000 0.904 177 L HN 0.343 nan 8.230 nan 0.000 0.437 178 L N -0.588 120.528 121.223 -0.179 0.000 2.209 178 L HA -0.090 4.037 4.340 -0.355 0.000 0.207 178 L C 2.090 178.778 176.870 -0.303 0.000 1.094 178 L CA 1.324 55.958 54.840 -0.344 0.000 0.790 178 L CB -1.132 40.580 42.059 -0.579 0.000 0.932 178 L HN 0.296 nan 8.230 nan 0.000 0.447 179 N N 0.806 119.310 118.700 -0.326 0.000 2.188 179 N HA -0.163 4.364 4.740 -0.355 0.000 0.184 179 N C 1.753 177.233 175.510 -0.051 0.000 1.018 179 N CA 0.953 53.863 53.050 -0.233 0.000 0.858 179 N CB -0.069 38.316 38.487 -0.170 0.000 0.989 179 N HN 0.458 nan 8.380 nan 0.000 0.426 180 I N -1.678 118.901 120.570 0.015 0.000 3.176 180 I HA -0.044 3.913 4.170 -0.355 0.000 0.275 180 I C 1.135 177.306 176.117 0.090 0.000 1.298 180 I CA 0.624 61.943 61.300 0.032 0.000 1.445 180 I CB -0.133 37.883 38.000 0.026 0.000 1.075 180 I HN -0.016 nan 8.210 nan 0.000 0.482 181 Q N 1.252 121.172 119.800 0.200 0.000 2.167 181 Q HA -0.105 4.022 4.340 -0.355 0.000 0.202 181 Q C 2.235 178.396 176.000 0.269 0.000 0.970 181 Q CA 1.267 57.279 55.803 0.348 0.000 0.855 181 Q CB -0.549 28.398 28.738 0.348 0.000 0.911 181 Q HN 0.577 nan 8.270 nan 0.000 0.438 182 L N 0.489 121.793 121.223 0.136 0.000 2.079 182 L HA -0.154 3.973 4.340 -0.355 0.000 0.210 182 L C 1.979 178.888 176.870 0.066 0.000 1.081 182 L CA 1.554 56.434 54.840 0.067 0.000 0.752 182 L CB -0.619 41.428 42.059 -0.020 0.000 0.896 182 L HN 0.144 nan 8.230 nan 0.000 0.433 183 L N -1.976 119.254 121.223 0.012 0.000 2.056 183 L HA -0.187 3.941 4.340 -0.355 0.000 0.207 183 L C 2.470 179.329 176.870 -0.019 0.000 1.078 183 L CA 1.289 56.100 54.840 -0.048 0.000 0.749 183 L CB -0.649 41.349 42.059 -0.102 0.000 0.901 183 L HN 0.200 nan 8.230 nan 0.000 0.433 184 F N -0.738 119.286 119.950 0.124 0.000 2.171 184 F HA -0.284 4.039 4.527 -0.339 0.000 0.300 184 F C 2.413 178.306 175.800 0.154 0.000 1.090 184 F CA 1.347 59.436 58.000 0.148 0.000 1.293 184 F CB -0.347 38.722 39.000 0.114 0.000 1.013 184 F HN -0.021 nan 8.300 nan 0.000 0.486 185 F N 0.819 120.866 119.950 0.160 0.000 2.113 185 F HA -0.145 4.166 4.527 -0.361 0.000 0.297 185 F C 2.346 178.079 175.800 -0.111 0.000 1.103 185 F CA 1.160 59.174 58.000 0.023 0.000 1.248 185 F CB -0.760 38.227 39.000 -0.022 0.000 0.999 185 F HN -0.097 nan 8.300 nan 0.000 0.475 186 A N -0.109 122.600 122.820 -0.184 0.000 1.892 186 A HA -0.313 3.794 4.320 -0.355 0.000 0.218 186 A C 2.152 179.412 177.584 -0.540 0.000 1.188 186 A CA 1.973 53.646 52.037 -0.607 0.000 0.631 186 A CB -1.872 16.457 19.000 -1.118 0.000 0.822 186 A HN 0.671 nan 8.150 nan 0.000 0.447 187 Y N 0.867 120.987 120.300 -0.300 0.000 2.165 187 Y HA -0.199 4.135 4.550 -0.359 0.000 0.286 187 Y C 2.121 177.975 175.900 -0.077 0.000 1.155 187 Y CA 2.229 60.321 58.100 -0.013 0.000 1.164 187 Y CB -0.411 38.120 38.460 0.118 0.000 0.978 187 Y HN 0.500 nan 8.280 nan 0.000 0.513 188 E N -0.610 119.348 120.200 -0.404 0.000 2.150 188 E HA -0.195 3.942 4.350 -0.355 0.000 0.193 188 E C 2.133 178.446 176.600 -0.479 0.000 0.985 188 E CA 1.078 57.188 56.400 -0.483 0.000 0.814 188 E CB -0.008 29.534 29.700 -0.262 0.000 0.752 188 E HN 0.524 nan 8.360 nan 0.000 0.466 189 Q N -0.496 118.962 119.800 -0.570 0.000 2.137 189 Q HA -0.068 4.059 4.340 -0.355 0.000 0.198 189 Q C 2.384 178.199 176.000 -0.308 0.000 0.960 189 Q CA 1.798 57.309 55.803 -0.486 0.000 0.847 189 Q CB -0.144 28.187 28.738 -0.679 0.000 0.915 189 Q HN 0.414 nan 8.270 nan 0.000 0.448 190 T N -3.946 110.447 114.554 -0.268 0.000 3.031 190 T HA 0.248 4.385 4.350 -0.355 0.000 0.254 190 T C 1.526 176.168 174.700 -0.096 0.000 1.060 190 T CA 1.124 63.159 62.100 -0.109 0.000 1.135 190 T CB 0.276 69.184 68.868 0.068 0.000 0.896 190 T HN 0.375 nan 8.240 nan 0.000 0.472 191 G N 1.446 110.123 108.800 -0.205 0.000 2.199 191 G HA2 -0.231 3.516 3.960 -0.355 0.000 0.254 191 G HA3 -0.231 3.516 3.960 -0.355 0.000 0.254 191 G C -0.110 174.831 174.900 0.069 0.000 0.982 191 G CA 0.141 45.125 45.100 -0.194 0.000 0.632 191 G HN 0.737 nan 8.290 nan 0.000 0.529 192 D N 1.468 121.990 120.400 0.203 0.000 2.342 192 D HA 0.319 4.747 4.640 -0.355 0.000 0.260 192 D C 1.682 178.223 176.300 0.402 0.000 1.278 192 D CA -0.246 53.903 54.000 0.249 0.000 0.910 192 D CB 0.394 41.290 40.800 0.159 0.000 1.079 192 D HN 0.391 nan 8.370 nan 0.000 0.496 193 E N 3.184 123.547 120.200 0.272 0.000 2.333 193 E HA -0.182 3.955 4.350 -0.355 0.000 0.198 193 E C 1.304 177.885 176.600 -0.032 0.000 1.007 193 E CA 0.702 57.157 56.400 0.092 0.000 0.845 193 E CB 0.169 29.892 29.700 0.037 0.000 0.766 193 E HN 0.590 nan 8.360 nan 0.000 0.507 194 K N 0.063 120.433 120.400 -0.052 0.000 2.147 194 K HA -0.129 3.978 4.320 -0.355 0.000 0.205 194 K C 2.001 178.524 176.600 -0.128 0.000 1.049 194 K CA 1.042 57.251 56.287 -0.130 0.000 0.936 194 K CB -0.208 32.172 32.500 -0.200 0.000 0.722 194 K HN 0.210 nan 8.250 nan 0.000 0.446 195 Y N 0.654 120.952 120.300 -0.004 0.000 2.145 195 Y HA -0.222 4.116 4.550 -0.354 0.000 0.286 195 Y C 2.674 178.491 175.900 -0.138 0.000 1.145 195 Y CA 1.171 59.255 58.100 -0.028 0.000 1.148 195 Y CB -0.098 38.394 38.460 0.053 0.000 0.981 195 Y HN 0.022 nan 8.280 nan 0.000 0.507 196 R N 0.057 120.531 120.500 -0.044 0.000 2.075 196 R HA -0.190 3.937 4.340 -0.355 0.000 0.232 196 R C 2.272 178.459 176.300 -0.188 0.000 1.126 196 R CA 1.367 57.310 56.100 -0.261 0.000 0.963 196 R CB -0.114 29.802 30.300 -0.641 0.000 0.858 196 R HN 0.260 nan 8.270 nan 0.000 0.435 197 Q N 0.186 119.912 119.800 -0.123 0.000 2.050 197 Q HA -0.114 4.013 4.340 -0.355 0.000 0.202 197 Q C 2.189 178.172 176.000 -0.027 0.000 0.980 197 Q CA 1.484 57.251 55.803 -0.061 0.000 0.840 197 Q CB -0.336 28.373 28.738 -0.049 0.000 0.898 197 Q HN 0.230 nan 8.270 nan 0.000 0.424 198 V N 1.076 120.980 119.914 -0.018 0.000 2.287 198 V HA -0.308 3.599 4.120 -0.355 0.000 0.248 198 V C 2.408 178.527 176.094 0.042 0.000 1.053 198 V CA 1.909 64.246 62.300 0.063 0.000 1.027 198 V CB -1.214 30.646 31.823 0.063 0.000 0.646 198 V HN 0.361 nan 8.190 nan 0.000 0.447 199 A N -0.286 122.445 122.820 -0.148 0.000 1.883 199 A HA -0.186 3.921 4.320 -0.355 0.000 0.217 199 A C 2.414 179.925 177.584 -0.122 0.000 1.186 199 A CA 2.315 54.148 52.037 -0.339 0.000 0.624 199 A CB -0.803 17.520 19.000 -1.128 0.000 0.822 199 A HN 0.328 nan 8.150 nan 0.000 0.444 200 V N 0.937 120.824 119.914 -0.046 0.000 2.261 200 V HA -0.287 3.620 4.120 -0.355 0.000 0.246 200 V C 2.370 178.571 176.094 0.178 0.000 1.047 200 V CA 2.224 64.597 62.300 0.122 0.000 1.015 200 V CB -1.070 30.845 31.823 0.153 0.000 0.642 200 V HN 0.563 nan 8.190 nan 0.000 0.446 201 N N -0.211 118.553 118.700 0.107 0.000 2.061 201 N HA -0.190 4.338 4.740 -0.355 0.000 0.193 201 N C 1.700 177.147 175.510 -0.104 0.000 1.030 201 N CA 1.666 54.726 53.050 0.016 0.000 0.856 201 N CB -0.552 37.863 38.487 -0.121 0.000 1.023 201 N HN 0.596 nan 8.380 nan 0.000 0.424 202 H N -1.544 117.484 119.070 -0.071 0.000 2.547 202 H HA 0.018 4.361 4.556 -0.356 0.000 0.266 202 H C 1.424 176.702 175.328 -0.083 0.000 0.988 202 H CA 0.026 55.985 56.048 -0.149 0.000 1.147 202 H CB -0.063 29.485 29.762 -0.356 0.000 1.365 202 H HN 0.224 nan 8.280 nan 0.000 0.589 203 F N 0.566 120.475 119.950 -0.068 0.000 2.149 203 F HA -0.151 4.167 4.527 -0.348 0.000 0.294 203 F C 1.816 177.507 175.800 -0.181 0.000 1.095 203 F CA 1.067 58.977 58.000 -0.151 0.000 1.276 203 F CB -0.399 38.446 39.000 -0.258 0.000 1.023 203 F HN -0.057 nan 8.300 nan 0.000 0.480 204 Y N 0.109 120.443 120.300 0.057 0.000 2.242 204 Y HA -0.085 4.254 4.550 -0.353 0.000 0.291 204 Y C 2.629 178.437 175.900 -0.153 0.000 1.137 204 Y CA 0.925 59.002 58.100 -0.038 0.000 1.181 204 Y CB -0.884 37.616 38.460 0.067 0.000 0.989 204 Y HN 0.170 nan 8.280 nan 0.000 0.527 205 A N -0.331 122.473 122.820 -0.027 0.000 1.902 205 A HA -0.204 3.903 4.320 -0.355 0.000 0.217 205 A C 2.337 179.838 177.584 -0.138 0.000 1.181 205 A CA 2.166 54.139 52.037 -0.106 0.000 0.623 205 A CB -0.938 17.942 19.000 -0.200 0.000 0.818 205 A HN 0.400 nan 8.150 nan 0.000 0.443 206 S N 0.024 115.613 115.700 -0.185 0.000 2.355 206 S HA 0.030 4.287 4.470 -0.355 0.000 0.222 206 S C 2.369 176.812 174.600 -0.260 0.000 1.031 206 S CA 1.084 59.154 58.200 -0.216 0.000 0.993 206 S CB -0.614 62.459 63.200 -0.211 0.000 0.859 206 S HN 0.811 nan 8.310 nan 0.000 0.453 207 A N 2.900 125.481 122.820 -0.399 0.000 1.892 207 A HA -0.177 3.930 4.320 -0.355 0.000 0.218 207 A C 1.863 179.371 177.584 -0.127 0.000 1.188 207 A CA 1.773 53.616 52.037 -0.323 0.000 0.631 207 A CB -0.700 18.033 19.000 -0.445 0.000 0.822 207 A HN 0.445 nan 8.150 nan 0.000 0.447 208 N N -0.131 118.521 118.700 -0.080 0.000 2.457 208 N HA -0.036 4.492 4.740 -0.355 0.000 0.180 208 N C 0.731 176.233 175.510 -0.013 0.000 1.050 208 N CA 0.874 53.913 53.050 -0.018 0.000 0.906 208 N CB -0.163 38.328 38.487 0.006 0.000 0.968 208 N HN 0.528 nan 8.380 nan 0.000 0.445 209 N N -0.603 118.055 118.700 -0.070 0.000 2.257 209 N HA 0.029 4.557 4.740 -0.355 0.000 0.200 209 N C 1.233 176.569 175.510 -0.290 0.000 1.163 209 N CA 0.281 53.266 53.050 -0.108 0.000 0.891 209 N CB 1.047 39.438 38.487 -0.161 0.000 1.067 209 N HN 0.133 nan 8.380 nan 0.000 0.497 210 V N -1.908 117.834 119.914 -0.288 0.000 3.427 210 V HA 0.418 4.325 4.120 -0.355 0.000 0.305 210 V C 0.143 176.172 176.094 -0.107 0.000 1.412 210 V CA -0.159 61.853 62.300 -0.481 0.000 1.086 210 V CB 0.078 31.696 31.823 -0.340 0.000 0.964 210 V HN -0.234 nan 8.190 nan 0.000 0.439 211 V N 1.670 121.643 119.914 0.098 0.000 2.487 211 V HA 0.533 4.440 4.120 -0.355 0.000 0.298 211 V C 0.353 176.564 176.094 0.196 0.000 1.028 211 V CA -0.814 61.570 62.300 0.140 0.000 0.860 211 V CB 1.599 33.428 31.823 0.009 0.000 0.991 211 V HN 0.444 nan 8.190 nan 0.000 0.427 212 R N 1.809 122.353 120.500 0.074 0.000 2.637 212 R HA 0.193 4.321 4.340 -0.355 0.000 0.269 212 R C 0.904 177.149 176.300 -0.091 0.000 1.089 212 R CA -0.134 55.888 56.100 -0.129 0.000 1.177 212 R CB 0.624 30.752 30.300 -0.286 0.000 1.091 212 R HN 0.955 nan 8.270 nan 0.000 0.540 213 D N -0.380 119.964 120.400 -0.093 0.000 2.350 213 D HA -0.164 4.264 4.640 -0.355 0.000 0.216 213 D C 0.590 176.864 176.300 -0.044 0.000 0.968 213 D CA 0.800 54.769 54.000 -0.052 0.000 0.894 213 D CB -0.028 40.747 40.800 -0.041 0.000 0.909 213 D HN 0.555 nan 8.370 nan 0.000 0.520 214 D N -0.830 119.529 120.400 -0.070 0.000 2.342 214 D HA 0.065 4.492 4.640 -0.355 0.000 0.221 214 D C 0.217 176.458 176.300 -0.098 0.000 1.101 214 D CA -0.132 53.850 54.000 -0.030 0.000 0.837 214 D CB 0.036 40.847 40.800 0.018 0.000 0.938 214 D HN 0.043 nan 8.370 nan 0.000 0.508 215 S N -1.453 114.152 115.700 -0.158 0.000 2.857 215 S HA -0.195 4.062 4.470 -0.355 0.000 0.268 215 S C 0.453 174.770 174.600 -0.471 0.000 1.297 215 S CA 0.758 58.834 58.200 -0.207 0.000 1.280 215 S CB -2.223 60.931 63.200 -0.077 0.000 1.562 215 S HN 0.766 nan 8.310 nan 0.000 0.661 216 S N 1.079 116.363 115.700 -0.694 0.000 2.601 216 S HA 0.773 5.030 4.470 -0.355 0.000 0.271 216 S C 0.261 174.741 174.600 -0.201 0.000 1.305 216 S CA -0.158 57.614 58.200 -0.713 0.000 1.022 216 S CB 1.590 64.387 63.200 -0.671 0.000 0.940 216 S HN 1.007 nan 8.310 nan 0.000 0.525 217 A N 1.837 124.622 122.820 -0.058 0.000 2.340 217 A HA 0.724 4.832 4.320 -0.355 0.000 0.268 217 A C -0.230 177.510 177.584 0.260 0.000 1.100 217 A CA -0.694 51.410 52.037 0.111 0.000 0.803 217 A CB -0.221 18.852 19.000 0.122 0.000 1.043 217 A HN 1.293 nan 8.150 nan 0.000 0.488 218 F N 0.106 120.034 119.950 -0.038 0.000 2.869 218 F HA 0.669 4.983 4.527 -0.355 0.000 0.325 218 F C -0.233 175.503 175.800 -0.107 0.000 1.184 218 F CA -1.213 56.721 58.000 -0.110 0.000 0.951 218 F CB 0.728 39.558 39.000 -0.284 0.000 1.421 218 F HN 0.765 nan 8.300 nan 0.000 0.501 219 H N -0.991 117.910 119.070 -0.282 0.000 2.544 219 H HA 0.470 4.813 4.556 -0.355 0.000 0.342 219 H C -0.440 174.457 175.328 -0.718 0.000 1.185 219 H CA -0.425 55.354 56.048 -0.449 0.000 1.264 219 H CB 1.281 30.767 29.762 -0.460 0.000 1.607 219 H HN 0.817 nan 8.280 nan 0.000 0.550 220 T N -0.135 114.161 114.554 -0.431 0.000 2.729 220 T HA 0.179 4.316 4.350 -0.355 0.000 0.298 220 T C -0.140 174.321 174.700 -0.399 0.000 1.013 220 T CA -0.619 61.193 62.100 -0.480 0.000 0.957 220 T CB -0.139 68.544 68.868 -0.307 0.000 1.130 220 T HN 0.296 nan 8.240 nan 0.000 0.526 221 F N 1.757 121.635 119.950 -0.120 0.000 2.571 221 F HA 0.191 4.506 4.527 -0.353 0.000 0.384 221 F C 0.871 176.606 175.800 -0.109 0.000 1.058 221 F CA -0.132 57.843 58.000 -0.041 0.000 1.200 221 F CB -0.404 38.634 39.000 0.063 0.000 1.077 221 F HN 0.587 nan 8.300 nan 0.000 0.558 222 Y N 1.594 121.957 120.300 0.105 0.000 2.529 222 Y HA 0.169 4.507 4.550 -0.355 0.000 0.290 222 Y C -0.002 175.494 175.900 -0.674 0.000 1.177 222 Y CA -0.188 57.687 58.100 -0.376 0.000 1.305 222 Y CB 0.048 38.112 38.460 -0.660 0.000 1.047 222 Y HN 0.273 nan 8.280 nan 0.000 0.522 223 F N -1.057 119.012 119.950 0.198 0.000 2.599 223 F HA 0.202 4.517 4.527 -0.354 0.000 0.311 223 F C -0.194 175.643 175.800 0.061 0.000 1.076 223 F CA -1.764 56.294 58.000 0.097 0.000 0.937 223 F CB 0.774 39.806 39.000 0.053 0.000 1.282 223 F HN -0.302 nan 8.300 nan 0.000 0.460 224 D N 3.944 124.472 120.400 0.214 0.000 2.434 224 D HA 0.055 4.482 4.640 -0.355 0.000 0.252 224 D C -1.502 174.831 176.300 0.054 0.000 1.185 224 D CA -1.057 53.014 54.000 0.118 0.000 0.886 224 D CB 1.419 42.273 40.800 0.091 0.000 1.148 224 D HN 0.199 nan 8.370 nan 0.000 0.483 225 P HA -0.068 nan 4.420 nan 0.000 0.230 225 P C 0.599 177.868 177.300 -0.051 0.000 1.158 225 P CA 0.860 63.907 63.100 -0.089 0.000 0.769 225 P CB 0.524 32.194 31.700 -0.050 0.000 0.807 226 E N -0.448 119.747 120.200 -0.007 0.000 2.102 226 E HA -0.037 4.101 4.350 -0.355 0.000 0.190 226 E C 1.737 178.332 176.600 -0.008 0.000 0.971 226 E CA 1.696 58.093 56.400 -0.004 0.000 0.821 226 E CB 0.005 29.712 29.700 0.013 0.000 0.777 226 E HN 0.336 nan 8.360 nan 0.000 0.460 227 T N -4.701 109.856 114.554 0.004 0.000 2.964 227 T HA 0.317 4.454 4.350 -0.355 0.000 0.250 227 T C 1.537 176.239 174.700 0.003 0.000 0.982 227 T CA 0.363 62.467 62.100 0.005 0.000 0.959 227 T CB 1.067 69.947 68.868 0.019 0.000 1.141 227 T HN 0.244 nan 8.240 nan 0.000 0.494 228 G N 1.517 110.331 108.800 0.025 0.000 2.157 228 G HA2 -0.216 3.531 3.960 -0.355 0.000 0.248 228 G HA3 -0.216 3.531 3.960 -0.355 0.000 0.248 228 G C -0.225 174.752 174.900 0.128 0.000 0.979 228 G CA 0.052 45.169 45.100 0.028 0.000 0.650 228 G HN 0.678 nan 8.290 nan 0.000 0.529 229 E N 1.191 121.473 120.200 0.136 0.000 2.398 229 E HA 0.337 4.474 4.350 -0.355 0.000 0.263 229 E C -2.118 174.630 176.600 0.248 0.000 1.046 229 E CA -1.413 55.080 56.400 0.154 0.000 0.908 229 E CB 0.630 30.383 29.700 0.088 0.000 0.963 229 E HN 0.168 nan 8.360 nan 0.000 0.431 230 P HA -0.011 nan 4.420 nan 0.000 0.268 230 P C -0.782 176.517 177.300 -0.002 0.000 1.204 230 P CA 0.394 63.554 63.100 0.100 0.000 0.768 230 P CB 0.435 32.177 31.700 0.070 0.000 0.842 231 L N 3.627 124.789 121.223 -0.101 0.000 2.357 231 L HA 0.420 4.548 4.340 -0.355 0.000 0.273 231 L C 0.952 177.775 176.870 -0.079 0.000 1.080 231 L CA -0.772 54.030 54.840 -0.063 0.000 0.803 231 L CB 0.734 42.759 42.059 -0.057 0.000 1.174 231 L HN 0.295 nan 8.230 nan 0.000 0.443 232 K N 1.559 121.935 120.400 -0.039 0.000 2.244 232 K HA 0.722 4.829 4.320 -0.355 0.000 0.260 232 K C 0.219 176.798 176.600 -0.034 0.000 0.951 232 K CA -0.247 56.016 56.287 -0.041 0.000 0.826 232 K CB 2.353 34.844 32.500 -0.015 0.000 1.108 232 K HN 0.802 nan 8.250 nan 0.000 0.433 233 G N 0.891 109.657 108.800 -0.058 0.000 3.638 233 G HA2 -0.130 3.617 3.960 -0.355 0.000 0.196 233 G HA3 -0.130 3.617 3.960 -0.355 0.000 0.196 233 G C -1.004 173.814 174.900 -0.136 0.000 1.315 233 G CA 0.044 45.102 45.100 -0.069 0.000 0.944 233 G HN 0.687 nan 8.290 nan 0.000 0.434 234 V N 1.088 120.903 119.914 -0.164 0.000 2.851 234 V HA 0.733 4.640 4.120 -0.355 0.000 0.307 234 V C 0.615 176.565 176.094 -0.241 0.000 1.129 234 V CA 0.923 63.105 62.300 -0.197 0.000 0.932 234 V CB 2.063 33.764 31.823 -0.204 0.000 1.024 234 V HN 0.462 nan 8.190 nan 0.000 0.426 235 T N 5.142 119.490 114.554 -0.344 0.000 3.205 235 T HA 0.461 4.598 4.350 -0.355 0.000 0.238 235 T C 0.252 174.383 174.700 -0.948 0.000 0.974 235 T CA 0.065 61.848 62.100 -0.529 0.000 1.246 235 T CB 0.165 68.815 68.868 -0.363 0.000 1.007 235 T HN 0.489 nan 8.240 nan 0.000 0.414 236 R N 0.876 120.979 120.500 -0.661 0.000 2.548 236 R HA 0.435 4.562 4.340 -0.355 0.000 0.280 236 R C -0.497 175.614 176.300 -0.314 0.000 1.061 236 R CA -0.279 55.437 56.100 -0.640 0.000 0.915 236 R CB 2.127 32.107 30.300 -0.533 0.000 1.210 236 R HN 0.123 nan 8.270 nan 0.000 0.442 237 Q N 0.284 119.913 119.800 -0.285 0.000 2.599 237 Q HA 0.224 4.352 4.340 -0.355 0.000 0.229 237 Q C 0.864 176.679 176.000 -0.308 0.000 0.800 237 Q CA 0.656 56.134 55.803 -0.541 0.000 0.937 237 Q CB 0.402 28.308 28.738 -1.386 0.000 1.285 237 Q HN 0.775 nan 8.270 nan 0.000 0.600 238 G N -0.288 108.498 108.800 -0.022 0.000 2.621 238 G HA2 0.060 3.807 3.960 -0.355 0.000 0.271 238 G HA3 0.060 3.807 3.960 -0.355 0.000 0.271 238 G C 0.183 175.387 174.900 0.506 0.000 1.236 238 G CA -0.156 45.130 45.100 0.310 0.000 0.958 238 G HN 0.218 nan 8.290 nan 0.000 0.512 239 Y N 0.385 120.808 120.300 0.204 0.000 2.163 239 Y HA 0.074 4.411 4.550 -0.355 0.000 0.288 239 Y C 1.586 177.710 175.900 0.374 0.000 1.136 239 Y CA 1.580 59.830 58.100 0.249 0.000 1.147 239 Y CB 0.027 38.379 38.460 -0.181 0.000 0.987 239 Y HN 0.647 nan 8.280 nan 0.000 0.509 240 S N -2.019 113.796 115.700 0.192 0.000 2.688 240 S HA 0.239 4.496 4.470 -0.355 0.000 0.275 240 S C -0.046 174.691 174.600 0.228 0.000 1.175 240 S CA -0.406 57.861 58.200 0.111 0.000 0.818 240 S CB 0.969 64.186 63.200 0.028 0.000 1.157 240 S HN 0.158 nan 8.310 nan 0.000 0.482 241 D N 0.703 121.240 120.400 0.228 0.000 2.311 241 D HA -0.021 4.406 4.640 -0.355 0.000 0.212 241 D C 0.921 177.295 176.300 0.123 0.000 0.972 241 D CA 1.289 55.439 54.000 0.250 0.000 0.887 241 D CB -0.088 40.846 40.800 0.224 0.000 0.915 241 D HN 0.605 nan 8.370 nan 0.000 0.497 242 E N -0.149 120.115 120.200 0.107 0.000 2.472 242 E HA 0.037 4.174 4.350 -0.355 0.000 0.196 242 E C 0.949 177.580 176.600 0.051 0.000 1.033 242 E CA -0.147 56.285 56.400 0.055 0.000 0.886 242 E CB 0.377 30.108 29.700 0.052 0.000 0.944 242 E HN 0.165 nan 8.360 nan 0.000 0.492 243 S N -0.831 114.925 115.700 0.094 0.000 2.666 243 S HA 0.528 4.785 4.470 -0.355 0.000 0.279 243 S C 0.273 174.920 174.600 0.078 0.000 1.149 243 S CA -0.800 57.427 58.200 0.044 0.000 1.020 243 S CB 1.227 64.459 63.200 0.053 0.000 1.127 243 S HN -0.131 nan 8.310 nan 0.000 0.537 244 S N 0.794 116.525 115.700 0.051 0.000 2.524 244 S HA 0.231 4.488 4.470 -0.355 0.000 0.227 244 S C -1.214 173.492 174.600 0.177 0.000 1.304 244 S CA -0.527 57.761 58.200 0.146 0.000 1.185 244 S CB -0.102 63.235 63.200 0.228 0.000 1.104 244 S HN 0.671 nan 8.310 nan 0.000 0.475 245 W N 4.425 125.768 121.300 0.071 0.000 2.505 245 W HA 0.288 4.738 4.660 -0.351 0.000 0.332 245 W C 0.956 177.556 176.519 0.135 0.000 1.434 245 W CA -0.389 57.025 57.345 0.115 0.000 1.320 245 W CB -0.038 29.562 29.460 0.233 0.000 1.363 245 W HN 0.721 nan 8.180 nan 0.000 0.565 246 A N 5.881 128.715 122.820 0.025 0.000 1.902 246 A HA -0.202 3.905 4.320 -0.355 0.000 0.217 246 A C 2.137 179.570 177.584 -0.251 0.000 1.181 246 A CA 1.781 53.816 52.037 -0.003 0.000 0.623 246 A CB -0.476 18.582 19.000 0.097 0.000 0.818 246 A HN 0.759 nan 8.150 nan 0.000 0.443 247 R N -0.647 119.414 120.500 -0.731 0.000 2.090 247 R HA -0.039 4.089 4.340 -0.355 0.000 0.228 247 R C 2.229 177.770 176.300 -1.266 0.000 1.110 247 R CA 1.307 56.793 56.100 -1.024 0.000 0.973 247 R CB -0.629 29.093 30.300 -0.964 0.000 0.869 247 R HN 0.444 nan 8.270 nan 0.000 0.440 248 G N 0.301 108.235 108.800 -1.443 0.000 2.446 248 G HA2 -0.356 3.391 3.960 -0.355 0.000 0.217 248 G HA3 -0.356 3.391 3.960 -0.355 0.000 0.217 248 G C 1.310 176.123 174.900 -0.146 0.000 1.168 248 G CA 0.853 45.661 45.100 -0.487 0.000 0.771 248 G HN 0.336 nan 8.290 nan 0.000 0.551 249 Q N 0.653 120.369 119.800 -0.139 0.000 2.061 249 Q HA 0.046 4.173 4.340 -0.355 0.000 0.204 249 Q C 2.742 178.644 176.000 -0.163 0.000 0.984 249 Q CA 2.082 57.860 55.803 -0.042 0.000 0.846 249 Q CB -0.671 28.155 28.738 0.147 0.000 0.902 249 Q HN 0.392 nan 8.270 nan 0.000 0.421 250 A N -0.745 121.874 122.820 -0.335 0.000 1.902 250 A HA -0.178 3.929 4.320 -0.355 0.000 0.217 250 A C 1.965 179.420 177.584 -0.214 0.000 1.181 250 A CA 1.358 53.122 52.037 -0.455 0.000 0.623 250 A CB -1.265 17.381 19.000 -0.590 0.000 0.818 250 A HN 0.678 nan 8.150 nan 0.000 0.443 251 W N -0.330 120.872 121.300 -0.164 0.000 2.321 251 W HA -0.140 4.304 4.660 -0.360 0.000 0.306 251 W C 2.508 179.011 176.519 -0.027 0.000 1.217 251 W CA 0.553 57.858 57.345 -0.065 0.000 1.257 251 W CB -0.310 29.130 29.460 -0.034 0.000 1.145 251 W HN 0.446 nan 8.180 nan 0.000 0.509 252 G N 0.488 109.396 108.800 0.181 0.000 2.402 252 G HA2 -0.238 3.509 3.960 -0.355 0.000 0.216 252 G HA3 -0.238 3.509 3.960 -0.355 0.000 0.216 252 G C 1.301 176.271 174.900 0.115 0.000 1.162 252 G CA 1.087 46.254 45.100 0.112 0.000 0.777 252 G HN 0.216 nan 8.290 nan 0.000 0.539 253 I N -1.051 119.536 120.570 0.028 0.000 2.361 253 I HA -0.153 3.804 4.170 -0.355 0.000 0.251 253 I C 2.335 178.618 176.117 0.276 0.000 1.133 253 I CA 1.130 62.448 61.300 0.030 0.000 1.413 253 I CB -0.136 37.727 38.000 -0.228 0.000 1.073 253 I HN 0.324 nan 8.210 nan 0.000 0.424 254 Y N 0.569 120.905 120.300 0.060 0.000 2.441 254 Y HA 0.053 4.383 4.550 -0.367 0.000 0.288 254 Y C 2.512 178.464 175.900 0.087 0.000 1.118 254 Y CA 0.492 58.634 58.100 0.069 0.000 1.215 254 Y CB 0.081 38.539 38.460 -0.003 0.000 1.118 254 Y HN 0.072 nan 8.280 nan 0.000 0.547 255 G N 1.069 109.952 108.800 0.139 0.000 2.442 255 G HA2 -0.275 3.472 3.960 -0.355 0.000 0.219 255 G HA3 -0.275 3.472 3.960 -0.355 0.000 0.219 255 G C 1.462 176.457 174.900 0.158 0.000 1.141 255 G CA 1.294 46.427 45.100 0.055 0.000 0.763 255 G HN 0.416 nan 8.290 nan 0.000 0.554 256 I N 1.679 122.395 120.570 0.244 0.000 2.113 256 I HA -0.091 3.866 4.170 -0.355 0.000 0.238 256 I C 0.043 176.239 176.117 0.131 0.000 1.070 256 I CA 1.146 62.624 61.300 0.297 0.000 1.332 256 I CB -0.707 37.492 38.000 0.331 0.000 1.044 256 I HN 0.132 nan 8.210 nan 0.000 0.402 257 P HA -0.149 nan 4.420 nan 0.000 0.220 257 P C 1.910 179.232 177.300 0.038 0.000 1.148 257 P CA 1.523 64.632 63.100 0.016 0.000 0.803 257 P CB -0.067 31.633 31.700 0.000 0.000 0.782 258 L N -0.569 120.668 121.223 0.024 0.000 2.056 258 L HA -0.120 4.007 4.340 -0.355 0.000 0.207 258 L C 2.563 179.353 176.870 -0.135 0.000 1.078 258 L CA 1.575 56.391 54.840 -0.039 0.000 0.749 258 L CB -1.002 40.975 42.059 -0.136 0.000 0.901 258 L HN -0.010 nan 8.230 nan 0.000 0.433 259 S N -1.274 114.341 115.700 -0.142 0.000 2.387 259 S HA -0.186 4.071 4.470 -0.355 0.000 0.226 259 S C 1.846 176.139 174.600 -0.511 0.000 1.026 259 S CA 0.689 58.685 58.200 -0.339 0.000 0.972 259 S CB -0.399 62.580 63.200 -0.368 0.000 0.814 259 S HN 0.385 nan 8.310 nan 0.000 0.477 260 Y N 2.950 122.960 120.300 -0.483 0.000 2.207 260 Y HA -0.187 4.132 4.550 -0.385 0.000 0.287 260 Y C 2.192 177.770 175.900 -0.536 0.000 1.156 260 Y CA 1.419 59.232 58.100 -0.478 0.000 1.182 260 Y CB -0.230 37.994 38.460 -0.393 0.000 0.979 260 Y HN 0.088 nan 8.280 nan 0.000 0.521 261 R N -0.018 120.154 120.500 -0.547 0.000 2.117 261 R HA -0.161 3.967 4.340 -0.355 0.000 0.243 261 R C 1.716 177.681 176.300 -0.559 0.000 1.143 261 R CA 1.668 57.417 56.100 -0.585 0.000 0.968 261 R CB -0.156 29.972 30.300 -0.286 0.000 0.863 261 R HN 0.207 nan 8.270 nan 0.000 0.444 262 K N -0.625 119.379 120.400 -0.660 0.000 2.367 262 K HA 0.145 4.252 4.320 -0.355 0.000 0.194 262 K C 1.433 177.709 176.600 -0.539 0.000 1.027 262 K CA 0.676 56.548 56.287 -0.691 0.000 1.075 262 K CB 0.541 32.193 32.500 -1.414 0.000 0.845 262 K HN 0.265 nan 8.250 nan 0.000 0.529 263 M N -0.217 119.043 119.600 -0.566 0.000 2.379 263 M HA 0.122 4.389 4.480 -0.355 0.000 0.268 263 M C -0.395 175.666 176.300 -0.398 0.000 1.185 263 M CA -0.083 54.978 55.300 -0.398 0.000 1.121 263 M CB 0.607 32.977 32.600 -0.385 0.000 1.608 263 M HN -0.249 nan 8.290 nan 0.000 0.569 264 K N 2.327 122.296 120.400 -0.719 0.000 3.177 264 K HA -0.188 3.919 4.320 -0.355 0.000 0.266 264 K C -0.713 175.749 176.600 -0.230 0.000 0.937 264 K CA 0.764 56.594 56.287 -0.761 0.000 0.702 264 K CB -2.094 30.127 32.500 -0.466 0.000 1.365 264 K HN 0.424 nan 8.250 nan 0.000 0.466 265 D N -0.300 120.055 120.400 -0.074 0.000 2.329 265 D HA 0.111 4.538 4.640 -0.355 0.000 0.232 265 D C 0.977 177.475 176.300 0.329 0.000 1.088 265 D CA -0.550 53.541 54.000 0.151 0.000 0.835 265 D CB 0.355 41.243 40.800 0.147 0.000 1.078 265 D HN 0.237 nan 8.370 nan 0.000 0.495 266 Y N 3.358 123.783 120.300 0.208 0.000 2.315 266 Y HA -0.232 4.101 4.550 -0.362 0.000 0.288 266 Y C 1.942 177.925 175.900 0.139 0.000 1.154 266 Y CA 1.612 59.820 58.100 0.180 0.000 1.229 266 Y CB 0.338 38.871 38.460 0.122 0.000 0.980 266 Y HN 0.530 nan 8.280 nan 0.000 0.540 267 Q N -0.261 119.618 119.800 0.131 0.000 2.181 267 Q HA -0.279 3.848 4.340 -0.355 0.000 0.205 267 Q C 2.112 178.143 176.000 0.052 0.000 0.980 267 Q CA 1.812 57.665 55.803 0.083 0.000 0.862 267 Q CB -0.148 28.701 28.738 0.185 0.000 0.905 267 Q HN 0.674 nan 8.270 nan 0.000 0.429 268 Q N 0.154 120.011 119.800 0.095 0.000 2.124 268 Q HA -0.147 3.981 4.340 -0.355 0.000 0.202 268 Q C 2.019 178.000 176.000 -0.031 0.000 0.977 268 Q CA 1.008 56.878 55.803 0.112 0.000 0.850 268 Q CB -0.052 28.750 28.738 0.108 0.000 0.901 268 Q HN 0.424 nan 8.270 nan 0.000 0.429 269 I N 0.449 120.858 120.570 -0.268 0.000 2.179 269 I HA -0.296 3.661 4.170 -0.355 0.000 0.242 269 I C 2.117 178.141 176.117 -0.155 0.000 1.088 269 I CA 1.141 62.229 61.300 -0.354 0.000 1.357 269 I CB -0.200 37.424 38.000 -0.627 0.000 1.051 269 I HN 0.213 nan 8.210 nan 0.000 0.409 270 I N 0.024 120.446 120.570 -0.247 0.000 2.163 270 I HA -0.312 3.646 4.170 -0.355 0.000 0.243 270 I C 2.524 178.652 176.117 0.019 0.000 1.085 270 I CA 1.211 62.459 61.300 -0.086 0.000 1.347 270 I CB -0.387 37.567 38.000 -0.076 0.000 1.044 270 I HN 0.247 nan 8.210 nan 0.000 0.408 271 L N 0.635 121.885 121.223 0.044 0.000 2.083 271 L HA -0.238 3.890 4.340 -0.355 0.000 0.209 271 L C 2.321 179.238 176.870 0.078 0.000 1.083 271 L CA 1.734 56.619 54.840 0.075 0.000 0.752 271 L CB -0.764 41.369 42.059 0.124 0.000 0.899 271 L HN 0.207 nan 8.230 nan 0.000 0.433 272 F N 0.316 120.240 119.950 -0.042 0.000 2.102 272 F HA -0.241 4.089 4.527 -0.329 0.000 0.298 272 F C 2.332 178.098 175.800 -0.058 0.000 1.105 272 F CA 1.971 59.930 58.000 -0.069 0.000 1.239 272 F CB -0.261 38.655 39.000 -0.139 0.000 0.991 272 F HN -0.013 nan 8.300 nan 0.000 0.474 273 K N 0.238 120.660 120.400 0.036 0.000 2.044 273 K HA -0.140 3.967 4.320 -0.355 0.000 0.210 273 K C 2.397 178.988 176.600 -0.014 0.000 1.049 273 K CA 1.448 57.762 56.287 0.046 0.000 0.927 273 K CB -1.053 31.567 32.500 0.200 0.000 0.713 273 K HN 0.486 nan 8.250 nan 0.000 0.443 274 G N 1.046 109.847 108.800 0.001 0.000 2.459 274 G HA2 -0.272 3.476 3.960 -0.355 0.000 0.217 274 G HA3 -0.272 3.476 3.960 -0.355 0.000 0.217 274 G C 1.473 176.376 174.900 0.004 0.000 1.183 274 G CA 1.002 46.115 45.100 0.022 0.000 0.776 274 G HN 0.135 nan 8.290 nan 0.000 0.552 275 M N 0.337 119.890 119.600 -0.080 0.000 2.175 275 M HA -0.048 4.219 4.480 -0.355 0.000 0.264 275 M C 2.729 178.983 176.300 -0.076 0.000 1.063 275 M CA 1.554 56.804 55.300 -0.083 0.000 1.119 275 M CB -0.552 31.979 32.600 -0.114 0.000 1.377 275 M HN 0.174 nan 8.290 nan 0.000 0.415 276 T N 0.389 114.764 114.554 -0.299 0.000 2.851 276 T HA -0.042 4.095 4.350 -0.355 0.000 0.262 276 T C 1.536 176.261 174.700 0.041 0.000 1.043 276 T CA 1.158 63.082 62.100 -0.294 0.000 1.140 276 T CB -0.303 68.059 68.868 -0.843 0.000 0.872 276 T HN 0.299 nan 8.240 nan 0.000 0.446 277 N N 0.758 119.505 118.700 0.077 0.000 2.120 277 N HA -0.069 4.458 4.740 -0.355 0.000 0.188 277 N C 1.454 177.053 175.510 0.149 0.000 1.024 277 N CA 0.897 54.033 53.050 0.143 0.000 0.852 277 N CB -0.626 37.939 38.487 0.130 0.000 1.003 277 N HN 0.451 nan 8.380 nan 0.000 0.424 278 Y N 0.259 120.587 120.300 0.047 0.000 2.114 278 Y HA -0.260 4.076 4.550 -0.356 0.000 0.282 278 Y C 2.234 178.179 175.900 0.074 0.000 1.165 278 Y CA 1.545 59.672 58.100 0.045 0.000 1.148 278 Y CB -0.467 38.013 38.460 0.032 0.000 0.972 278 Y HN 0.043 nan 8.280 nan 0.000 0.504 279 F N -0.043 119.986 119.950 0.131 0.000 2.060 279 F HA -0.231 4.086 4.527 -0.350 0.000 0.295 279 F C 2.019 177.829 175.800 0.017 0.000 1.120 279 F CA 1.810 59.843 58.000 0.054 0.000 1.205 279 F CB -0.616 38.393 39.000 0.014 0.000 0.986 279 F HN -0.029 nan 8.300 nan 0.000 0.470 280 L N 0.280 121.636 121.223 0.221 0.000 2.043 280 L HA -0.295 3.833 4.340 -0.355 0.000 0.212 280 L C 1.984 178.936 176.870 0.137 0.000 1.075 280 L CA 1.396 56.349 54.840 0.189 0.000 0.752 280 L CB -0.956 41.201 42.059 0.164 0.000 0.891 280 L HN 0.202 nan 8.230 nan 0.000 0.432 281 N N 0.394 119.115 118.700 0.035 0.000 2.453 281 N HA -0.101 4.426 4.740 -0.355 0.000 0.183 281 N C 1.277 176.705 175.510 -0.137 0.000 1.041 281 N CA 0.955 53.981 53.050 -0.040 0.000 0.900 281 N CB -0.048 38.387 38.487 -0.085 0.000 0.961 281 N HN 0.339 nan 8.380 nan 0.000 0.443 282 R N -0.219 120.151 120.500 -0.216 0.000 2.586 282 R HA 0.321 4.448 4.340 -0.355 0.000 0.336 282 R C -0.246 175.919 176.300 -0.226 0.000 1.060 282 R CA -0.206 55.744 56.100 -0.250 0.000 1.079 282 R CB 0.447 30.545 30.300 -0.337 0.000 1.317 282 R HN 0.029 nan 8.270 nan 0.000 0.568 283 L N 2.819 123.934 121.223 -0.180 0.000 2.349 283 L HA 0.294 4.421 4.340 -0.355 0.000 0.275 283 L C -1.662 175.192 176.870 -0.026 0.000 1.115 283 L CA -1.882 52.886 54.840 -0.120 0.000 0.820 283 L CB 0.569 42.609 42.059 -0.032 0.000 1.135 283 L HN -0.062 nan 8.230 nan 0.000 0.445 284 P HA -0.010 nan 4.420 nan 0.000 0.293 284 P C 0.249 177.572 177.300 0.039 0.000 1.298 284 P CA -0.337 62.813 63.100 0.083 0.000 0.757 284 P CB 0.628 32.476 31.700 0.246 0.000 1.262 285 E N -0.072 120.152 120.200 0.039 0.000 2.150 285 E HA -0.203 3.934 4.350 -0.355 0.000 0.193 285 E C 1.088 177.701 176.600 0.022 0.000 0.985 285 E CA 1.455 57.860 56.400 0.008 0.000 0.814 285 E CB -0.427 29.276 29.700 0.006 0.000 0.752 285 E HN 0.385 nan 8.360 nan 0.000 0.466 286 D N -0.288 120.144 120.400 0.053 0.000 2.328 286 D HA -0.042 4.385 4.640 -0.355 0.000 0.221 286 D C 0.027 176.385 176.300 0.095 0.000 1.072 286 D CA 0.102 54.149 54.000 0.078 0.000 0.850 286 D CB 0.033 40.896 40.800 0.106 0.000 0.922 286 D HN 0.034 nan 8.370 nan 0.000 0.516 287 K N -1.246 119.201 120.400 0.079 0.000 3.209 287 K HA -0.114 3.993 4.320 -0.355 0.000 0.289 287 K C -0.811 175.828 176.600 0.064 0.000 1.191 287 K CA 0.727 57.082 56.287 0.113 0.000 0.851 287 K CB -1.990 30.641 32.500 0.219 0.000 1.242 287 K HN 0.212 nan 8.250 nan 0.000 0.480 288 V N 1.784 121.688 119.914 -0.017 0.000 2.334 288 V HA 0.269 4.177 4.120 -0.355 0.000 0.281 288 V C 0.480 176.466 176.094 -0.180 0.000 1.016 288 V CA -0.475 61.737 62.300 -0.147 0.000 0.832 288 V CB 1.565 33.152 31.823 -0.395 0.000 0.999 288 V HN 0.372 nan 8.190 nan 0.000 0.439 289 S N 4.854 120.470 115.700 -0.141 0.000 2.558 289 S HA 0.196 4.453 4.470 -0.355 0.000 0.293 289 S C -0.331 174.221 174.600 -0.081 0.000 1.292 289 S CA -0.123 57.996 58.200 -0.136 0.000 1.063 289 S CB -0.071 63.056 63.200 -0.121 0.000 0.831 289 S HN 0.467 nan 8.310 nan 0.000 0.499 290 Y N 2.185 122.454 120.300 -0.052 0.000 2.330 290 Y HA 0.100 4.437 4.550 -0.355 0.000 0.341 290 Y C 1.719 177.672 175.900 0.089 0.000 1.278 290 Y CA -0.094 58.035 58.100 0.047 0.000 1.453 290 Y CB 0.364 38.855 38.460 0.051 0.000 1.342 290 Y HN 0.925 nan 8.280 nan 0.000 0.590 291 W N 0.594 122.057 121.300 0.272 0.000 2.364 291 W HA -0.131 4.316 4.660 -0.355 0.000 0.281 291 W C -0.500 176.214 176.519 0.325 0.000 1.219 291 W CA 1.203 58.712 57.345 0.273 0.000 1.220 291 W CB -0.113 29.517 29.460 0.283 0.000 1.127 291 W HN 0.430 nan 8.180 nan 0.000 0.556 292 D N 0.441 120.459 120.400 -0.637 0.000 2.575 292 D HA 0.228 4.655 4.640 -0.355 0.000 0.236 292 D C 0.767 176.858 176.300 -0.348 0.000 1.075 292 D CA -0.552 53.084 54.000 -0.607 0.000 0.860 292 D CB 2.266 42.327 40.800 -1.231 0.000 1.475 292 D HN -0.108 nan 8.370 nan 0.000 0.474 293 L N 3.180 124.259 121.223 -0.240 0.000 2.554 293 L HA 0.040 4.167 4.340 -0.355 0.000 0.226 293 L C 2.212 178.900 176.870 -0.303 0.000 1.137 293 L CA 0.305 55.024 54.840 -0.202 0.000 0.863 293 L CB -0.218 41.781 42.059 -0.099 0.000 0.985 293 L HN 0.519 nan 8.230 nan 0.000 0.451 294 I N -3.926 116.357 120.570 -0.478 0.000 2.830 294 I HA -0.060 3.897 4.170 -0.355 0.000 0.263 294 I C 0.259 175.997 176.117 -0.631 0.000 1.230 294 I CA 0.439 61.399 61.300 -0.566 0.000 1.480 294 I CB -0.231 37.376 38.000 -0.655 0.000 1.095 294 I HN -0.161 nan 8.210 nan 0.000 0.455 295 F N 1.269 120.976 119.950 -0.404 0.000 2.385 295 F HA 0.600 4.914 4.527 -0.355 0.000 0.336 295 F C 0.682 176.115 175.800 -0.611 0.000 1.100 295 F CA -0.671 57.021 58.000 -0.513 0.000 1.116 295 F CB 1.351 40.013 39.000 -0.563 0.000 1.166 295 F HN -0.150 nan 8.300 nan 0.000 0.511 296 T N -0.245 114.016 114.554 -0.489 0.000 2.565 296 T HA 0.268 4.405 4.350 -0.355 0.000 0.266 296 T C -1.014 173.332 174.700 -0.590 0.000 0.905 296 T CA -0.804 60.994 62.100 -0.503 0.000 1.122 296 T CB 0.677 69.428 68.868 -0.195 0.000 1.437 296 T HN 0.431 nan 8.240 nan 0.000 0.506 297 D N 0.532 120.850 120.400 -0.136 0.000 2.472 297 D HA 0.337 4.765 4.640 -0.355 0.000 0.237 297 D C 1.088 177.353 176.300 -0.059 0.000 1.141 297 D CA 1.856 55.861 54.000 0.009 0.000 0.875 297 D CB 0.448 41.278 40.800 0.049 0.000 1.192 297 D HN 1.065 nan 8.370 nan 0.000 0.450 298 G N 1.376 110.171 108.800 -0.007 0.000 2.182 298 G HA2 -0.299 3.449 3.960 -0.355 0.000 0.248 298 G HA3 -0.299 3.449 3.960 -0.355 0.000 0.248 298 G C 0.797 175.665 174.900 -0.054 0.000 1.042 298 G CA 0.711 45.799 45.100 -0.020 0.000 0.775 298 G HN 0.562 nan 8.290 nan 0.000 0.501 299 S N -1.835 113.806 115.700 -0.099 0.000 2.520 299 S HA 0.454 4.711 4.470 -0.355 0.000 0.219 299 S C 2.241 176.778 174.600 -0.106 0.000 1.028 299 S CA 1.364 59.480 58.200 -0.140 0.000 0.921 299 S CB 0.566 63.603 63.200 -0.273 0.000 0.844 299 S HN 2.274 nan 8.310 nan 0.000 0.495 300 G N 1.196 109.990 108.800 -0.010 0.000 2.184 300 G HA2 -0.247 3.500 3.960 -0.355 0.000 0.264 300 G HA3 -0.247 3.500 3.960 -0.355 0.000 0.264 300 G C 0.030 174.965 174.900 0.060 0.000 0.975 300 G CA 0.400 45.522 45.100 0.037 0.000 0.642 300 G HN 0.559 nan 8.290 nan 0.000 0.536 301 Q N 0.918 120.731 119.800 0.022 0.000 2.354 301 Q HA 0.366 4.493 4.340 -0.355 0.000 0.244 301 Q C -1.919 174.281 176.000 0.334 0.000 0.969 301 Q CA -1.207 54.646 55.803 0.084 0.000 0.885 301 Q CB 0.989 29.536 28.738 -0.318 0.000 1.241 301 Q HN 0.353 nan 8.270 nan 0.000 0.461 302 P HA 0.138 nan 4.420 nan 0.000 0.274 302 P C -0.363 177.097 177.300 0.266 0.000 1.237 302 P CA -0.279 62.969 63.100 0.246 0.000 0.793 302 P CB 0.765 32.584 31.700 0.198 0.000 0.977 303 R N 1.158 121.674 120.500 0.026 0.000 2.560 303 R HA 0.321 4.449 4.340 -0.355 0.000 0.270 303 R C -0.087 176.275 176.300 0.103 0.000 1.074 303 R CA -0.246 55.792 56.100 -0.104 0.000 1.140 303 R CB -0.282 29.852 30.300 -0.278 0.000 1.073 303 R HN 0.451 nan 8.270 nan 0.000 0.527 304 D N 0.369 120.827 120.400 0.097 0.000 2.438 304 D HA 0.094 4.521 4.640 -0.355 0.000 0.257 304 D C 0.793 177.092 176.300 -0.001 0.000 1.148 304 D CA -0.288 53.794 54.000 0.136 0.000 0.902 304 D CB 0.849 41.820 40.800 0.284 0.000 1.062 304 D HN 0.531 nan 8.370 nan 0.000 0.518 305 T N -0.495 114.004 114.554 -0.092 0.000 2.867 305 T HA -0.190 3.947 4.350 -0.355 0.000 0.268 305 T C 1.906 176.551 174.700 -0.093 0.000 1.057 305 T CA 1.384 63.373 62.100 -0.185 0.000 1.136 305 T CB -0.239 68.482 68.868 -0.244 0.000 0.874 305 T HN 0.256 nan 8.240 nan 0.000 0.466 306 S N 2.270 117.946 115.700 -0.040 0.000 2.402 306 S HA 0.105 4.363 4.470 -0.355 0.000 0.229 306 S C 2.442 177.026 174.600 -0.028 0.000 1.021 306 S CA 0.762 58.965 58.200 0.006 0.000 0.974 306 S CB -0.885 62.339 63.200 0.040 0.000 0.800 306 S HN 0.729 nan 8.310 nan 0.000 0.484 307 A N 1.803 124.596 122.820 -0.043 0.000 1.877 307 A HA -0.028 4.079 4.320 -0.355 0.000 0.216 307 A C 2.461 179.997 177.584 -0.079 0.000 1.186 307 A CA 2.122 54.083 52.037 -0.128 0.000 0.620 307 A CB -1.702 17.295 19.000 -0.004 0.000 0.822 307 A HN 0.571 nan 8.150 nan 0.000 0.443 308 T N 0.269 114.855 114.554 0.053 0.000 2.746 308 T HA 0.000 4.138 4.350 -0.355 0.000 0.267 308 T C 2.203 176.889 174.700 -0.023 0.000 1.039 308 T CA 1.521 63.681 62.100 0.100 0.000 1.142 308 T CB -0.430 68.477 68.868 0.065 0.000 0.866 308 T HN 0.592 nan 8.240 nan 0.000 0.444 309 A N 1.331 124.131 122.820 -0.033 0.000 1.902 309 A HA -0.119 3.988 4.320 -0.355 0.000 0.217 309 A C 2.550 180.087 177.584 -0.078 0.000 1.181 309 A CA 2.029 54.067 52.037 0.002 0.000 0.623 309 A CB -1.193 17.868 19.000 0.101 0.000 0.818 309 A HN 0.475 nan 8.150 nan 0.000 0.443 310 T N 0.327 114.763 114.554 -0.197 0.000 2.777 310 T HA 0.003 4.140 4.350 -0.355 0.000 0.266 310 T C 2.243 176.719 174.700 -0.373 0.000 1.040 310 T CA 1.520 63.373 62.100 -0.411 0.000 1.141 310 T CB -0.472 68.023 68.868 -0.621 0.000 0.868 310 T HN 0.593 nan 8.240 nan 0.000 0.444 311 A N 1.132 123.724 122.820 -0.381 0.000 1.908 311 A HA -0.071 4.036 4.320 -0.355 0.000 0.218 311 A C 2.589 180.044 177.584 -0.215 0.000 1.181 311 A CA 1.423 53.208 52.037 -0.421 0.000 0.627 311 A CB -1.109 17.415 19.000 -0.793 0.000 0.818 311 A HN 0.352 nan 8.150 nan 0.000 0.445 312 V N -0.702 119.134 119.914 -0.130 0.000 2.332 312 V HA -0.359 3.549 4.120 -0.355 0.000 0.248 312 V C 2.669 178.747 176.094 -0.027 0.000 1.055 312 V CA 2.143 64.432 62.300 -0.018 0.000 1.038 312 V CB -1.195 30.621 31.823 -0.012 0.000 0.651 312 V HN 0.726 nan 8.190 nan 0.000 0.450 313 C N 0.635 119.812 119.300 -0.205 0.000 2.429 313 C HA -0.063 4.184 4.460 -0.355 0.000 0.277 313 C C 2.924 177.636 174.990 -0.463 0.000 1.262 313 C CA 0.785 59.566 59.018 -0.394 0.000 1.733 313 C CB -1.721 25.590 27.740 -0.714 0.000 2.010 313 C HN 0.692 nan 8.230 nan 0.000 0.483 314 G N 0.608 109.153 108.800 -0.424 0.000 2.421 314 G HA2 -0.153 3.594 3.960 -0.355 0.000 0.216 314 G HA3 -0.153 3.594 3.960 -0.355 0.000 0.216 314 G C 1.460 176.446 174.900 0.143 0.000 1.171 314 G CA 0.839 45.962 45.100 0.038 0.000 0.775 314 G HN 0.529 nan 8.290 nan 0.000 0.543 315 I N 0.099 120.751 120.570 0.136 0.000 2.163 315 I HA -0.217 3.740 4.170 -0.355 0.000 0.243 315 I C 2.508 178.662 176.117 0.061 0.000 1.085 315 I CA 1.705 63.095 61.300 0.150 0.000 1.347 315 I CB -0.443 37.638 38.000 0.135 0.000 1.044 315 I HN 0.282 nan 8.210 nan 0.000 0.408 316 H N 0.704 119.783 119.070 0.015 0.000 2.352 316 H HA -0.245 4.108 4.556 -0.339 0.000 0.299 316 H C 2.128 177.454 175.328 -0.003 0.000 1.097 316 H CA 2.132 58.178 56.048 -0.003 0.000 1.311 316 H CB 0.133 29.920 29.762 0.042 0.000 1.377 316 H HN 0.245 nan 8.280 nan 0.000 0.504 317 E N 0.058 120.362 120.200 0.172 0.000 2.047 317 E HA -0.170 3.967 4.350 -0.355 0.000 0.191 317 E C 2.263 178.894 176.600 0.053 0.000 0.987 317 E CA 1.391 57.909 56.400 0.195 0.000 0.799 317 E CB -0.325 29.606 29.700 0.385 0.000 0.752 317 E HN 0.503 nan 8.360 nan 0.000 0.449 318 M N -0.188 119.336 119.600 -0.127 0.000 2.213 318 M HA -0.033 4.235 4.480 -0.355 0.000 0.263 318 M C 1.674 177.816 176.300 -0.263 0.000 1.062 318 M CA 1.312 56.390 55.300 -0.371 0.000 1.105 318 M CB -0.148 31.689 32.600 -1.271 0.000 1.385 318 M HN 0.221 nan 8.290 nan 0.000 0.417 319 L N -0.578 120.502 121.223 -0.238 0.000 2.353 319 L HA -0.197 3.931 4.340 -0.355 0.000 0.220 319 L C 1.973 178.704 176.870 -0.232 0.000 1.133 319 L CA 0.960 55.688 54.840 -0.187 0.000 0.798 319 L CB -0.609 41.354 42.059 -0.159 0.000 0.922 319 L HN 0.288 nan 8.230 nan 0.000 0.445 320 K N -0.874 119.323 120.400 -0.339 0.000 2.283 320 K HA -0.135 3.973 4.320 -0.355 0.000 0.202 320 K C 1.207 177.457 176.600 -0.584 0.000 1.048 320 K CA 1.338 57.305 56.287 -0.533 0.000 0.948 320 K CB 0.021 32.056 32.500 -0.775 0.000 0.742 320 K HN 0.342 nan 8.250 nan 0.000 0.458 321 Y N -0.662 119.599 120.300 -0.066 0.000 2.467 321 Y HA 0.177 4.727 4.550 0.000 0.000 0.259 321 Y C 0.321 176.194 175.900 -0.045 0.000 1.084 321 Y CA -0.943 57.153 58.100 -0.008 0.000 1.275 321 Y CB 0.552 39.052 38.460 0.067 0.000 1.208 321 Y HN -0.107 nan 8.280 nan 0.000 0.511 322 L N 3.893 125.125 121.223 0.015 0.000 2.462 322 L HA 0.249 4.376 4.340 -0.355 0.000 0.272 322 L C -2.467 174.441 176.870 0.063 0.000 1.166 322 L CA -1.943 52.907 54.840 0.017 0.000 0.880 322 L CB 0.198 42.257 42.059 0.001 0.000 1.142 322 L HN -0.158 nan 8.230 nan 0.000 0.473 323 P HA 0.014 nan 4.420 nan 0.000 0.267 323 P C 0.240 177.582 177.300 0.070 0.000 1.200 323 P CA -0.110 63.043 63.100 0.088 0.000 0.772 323 P CB 0.502 32.266 31.700 0.106 0.000 0.855 324 E N 1.655 121.884 120.200 0.049 0.000 2.171 324 E HA -0.134 4.003 4.350 -0.355 0.000 0.197 324 E C 1.547 178.175 176.600 0.046 0.000 0.997 324 E CA 1.408 57.833 56.400 0.040 0.000 0.810 324 E CB -0.473 29.242 29.700 0.027 0.000 0.738 324 E HN 0.392 nan 8.360 nan 0.000 0.467 325 V N -0.764 119.180 119.914 0.049 0.000 3.573 325 V HA 0.040 3.947 4.120 -0.355 0.000 0.270 325 V C 0.878 177.009 176.094 0.062 0.000 1.221 325 V CA 0.177 62.505 62.300 0.047 0.000 1.163 325 V CB -0.271 31.574 31.823 0.038 0.000 0.847 325 V HN -0.092 nan 8.190 nan 0.000 0.468 326 D N 2.960 123.411 120.400 0.085 0.000 2.434 326 D HA 0.093 4.520 4.640 -0.355 0.000 0.252 326 D C -1.139 175.202 176.300 0.068 0.000 1.185 326 D CA -1.190 52.873 54.000 0.104 0.000 0.886 326 D CB 1.948 42.839 40.800 0.151 0.000 1.148 326 D HN 0.265 nan 8.370 nan 0.000 0.483 327 P HA -0.066 nan 4.420 nan 0.000 0.225 327 P C 0.274 177.557 177.300 -0.028 0.000 1.148 327 P CA 0.707 63.815 63.100 0.014 0.000 0.779 327 P CB 0.505 32.214 31.700 0.015 0.000 0.780 328 D N -0.657 119.708 120.400 -0.057 0.000 2.369 328 D HA 0.013 4.441 4.640 -0.355 0.000 0.211 328 D C 1.802 177.951 176.300 -0.251 0.000 1.077 328 D CA 0.118 53.968 54.000 -0.251 0.000 0.842 328 D CB 0.148 40.668 40.800 -0.467 0.000 0.947 328 D HN 0.227 nan 8.370 nan 0.000 0.509 329 K N 1.569 121.982 120.400 0.021 0.000 2.001 329 K HA -0.220 3.887 4.320 -0.355 0.000 0.214 329 K C 1.877 178.559 176.600 0.136 0.000 1.050 329 K CA 1.415 57.797 56.287 0.159 0.000 0.934 329 K CB 0.132 32.709 32.500 0.129 0.000 0.718 329 K HN -0.034 nan 8.250 nan 0.000 0.443 330 E N -0.615 119.639 120.200 0.090 0.000 2.085 330 E HA -0.172 3.966 4.350 -0.355 0.000 0.194 330 E C 1.636 178.351 176.600 0.192 0.000 0.994 330 E CA 1.876 58.367 56.400 0.151 0.000 0.801 330 E CB 0.026 29.780 29.700 0.091 0.000 0.743 330 E HN 0.390 nan 8.360 nan 0.000 0.453 331 T N -0.162 114.415 114.554 0.037 0.000 2.720 331 T HA -0.185 3.952 4.350 -0.355 0.000 0.268 331 T C 1.433 176.155 174.700 0.038 0.000 1.037 331 T CA 1.492 63.600 62.100 0.013 0.000 1.144 331 T CB -0.498 68.296 68.868 -0.122 0.000 0.864 331 T HN 0.356 nan 8.240 nan 0.000 0.444 332 Y N 1.314 121.664 120.300 0.084 0.000 2.181 332 Y HA -0.142 4.195 4.550 -0.354 0.000 0.288 332 Y C 2.745 178.707 175.900 0.104 0.000 1.146 332 Y CA 1.029 59.169 58.100 0.066 0.000 1.164 332 Y CB -0.111 38.419 38.460 0.117 0.000 0.982 332 Y HN 0.094 nan 8.280 nan 0.000 0.515 333 K N -0.078 120.497 120.400 0.291 0.000 2.032 333 K HA -0.248 3.859 4.320 -0.355 0.000 0.209 333 K C 1.702 178.441 176.600 0.232 0.000 1.048 333 K CA 1.929 58.342 56.287 0.211 0.000 0.927 333 K CB -0.472 32.096 32.500 0.114 0.000 0.712 333 K HN 0.284 nan 8.250 nan 0.000 0.441 334 Y N 0.320 120.714 120.300 0.157 0.000 2.314 334 Y HA -0.058 4.280 4.550 -0.354 0.000 0.293 334 Y C 2.326 178.380 175.900 0.257 0.000 1.129 334 Y CA 1.064 59.273 58.100 0.182 0.000 1.201 334 Y CB -0.307 38.240 38.460 0.146 0.000 0.999 334 Y HN 0.222 nan 8.280 nan 0.000 0.541 335 A N 0.703 123.664 122.820 0.235 0.000 1.877 335 A HA -0.249 3.858 4.320 -0.355 0.000 0.216 335 A C 2.289 179.960 177.584 0.145 0.000 1.186 335 A CA 2.148 54.136 52.037 -0.081 0.000 0.620 335 A CB -0.932 17.678 19.000 -0.649 0.000 0.822 335 A HN 0.598 nan 8.150 nan 0.000 0.443 336 M N -2.249 117.484 119.600 0.223 0.000 2.175 336 M HA -0.087 4.180 4.480 -0.355 0.000 0.264 336 M C 1.900 178.398 176.300 0.331 0.000 1.063 336 M CA 2.203 57.665 55.300 0.269 0.000 1.119 336 M CB -0.848 31.938 32.600 0.309 0.000 1.377 336 M HN 0.349 nan 8.290 nan 0.000 0.415 337 H N 1.095 120.355 119.070 0.317 0.000 2.353 337 H HA -0.054 4.287 4.556 -0.359 0.000 0.300 337 H C 2.064 177.506 175.328 0.189 0.000 1.090 337 H CA 2.513 58.733 56.048 0.287 0.000 1.327 337 H CB -0.473 29.399 29.762 0.183 0.000 1.383 337 H HN 0.476 nan 8.280 nan 0.000 0.508 338 T N 0.287 115.056 114.554 0.358 0.000 2.708 338 T HA -0.174 3.964 4.350 -0.355 0.000 0.266 338 T C 2.107 176.946 174.700 0.232 0.000 1.037 338 T CA 1.532 63.819 62.100 0.312 0.000 1.146 338 T CB -0.215 68.917 68.868 0.441 0.000 0.865 338 T HN 0.271 nan 8.240 nan 0.000 0.435 339 M N 0.251 119.986 119.600 0.224 0.000 2.117 339 M HA -0.023 4.244 4.480 -0.355 0.000 0.262 339 M C 2.333 178.684 176.300 0.085 0.000 1.065 339 M CA 1.276 56.672 55.300 0.160 0.000 1.114 339 M CB -0.507 32.193 32.600 0.166 0.000 1.361 339 M HN 0.145 nan 8.290 nan 0.000 0.408 340 L N 0.479 121.716 121.223 0.023 0.000 2.056 340 L HA -0.148 3.979 4.340 -0.355 0.000 0.207 340 L C 2.547 179.408 176.870 -0.014 0.000 1.078 340 L CA 1.829 56.620 54.840 -0.081 0.000 0.749 340 L CB -0.734 41.080 42.059 -0.408 0.000 0.901 340 L HN 0.201 nan 8.230 nan 0.000 0.433 341 R N -1.207 119.309 120.500 0.026 0.000 2.083 341 R HA -0.194 3.933 4.340 -0.355 0.000 0.237 341 R C 2.469 178.821 176.300 0.088 0.000 1.137 341 R CA 1.801 57.940 56.100 0.065 0.000 0.951 341 R CB -0.564 29.801 30.300 0.108 0.000 0.851 341 R HN 0.468 nan 8.270 nan 0.000 0.434 342 S N 0.336 116.103 115.700 0.113 0.000 2.370 342 S HA -0.089 4.168 4.470 -0.355 0.000 0.226 342 S C 2.005 176.728 174.600 0.204 0.000 1.033 342 S CA 1.149 59.436 58.200 0.146 0.000 1.011 342 S CB -0.196 63.102 63.200 0.163 0.000 0.852 342 S HN 0.379 nan 8.310 nan 0.000 0.457 343 L N 0.747 122.059 121.223 0.148 0.000 2.046 343 L HA -0.109 4.018 4.340 -0.355 0.000 0.208 343 L C 2.332 179.246 176.870 0.074 0.000 1.077 343 L CA 1.359 56.265 54.840 0.110 0.000 0.747 343 L CB -0.547 41.523 42.059 0.018 0.000 0.896 343 L HN 0.392 nan 8.230 nan 0.000 0.432 344 I N -0.462 120.181 120.570 0.122 0.000 2.202 344 I HA -0.255 3.702 4.170 -0.355 0.000 0.242 344 I C 2.357 178.508 176.117 0.057 0.000 1.091 344 I CA 1.401 62.777 61.300 0.127 0.000 1.368 344 I CB -0.277 37.789 38.000 0.110 0.000 1.058 344 I HN 0.260 nan 8.210 nan 0.000 0.410 345 E N 0.055 120.283 120.200 0.047 0.000 2.158 345 E HA -0.146 3.991 4.350 -0.355 0.000 0.191 345 E C 1.818 178.391 176.600 -0.045 0.000 0.982 345 E CA 0.749 57.155 56.400 0.010 0.000 0.823 345 E CB 0.175 29.887 29.700 0.020 0.000 0.766 345 E HN 0.478 nan 8.360 nan 0.000 0.468 346 Q N -1.442 118.315 119.800 -0.071 0.000 2.280 346 Q HA 0.094 4.222 4.340 -0.355 0.000 0.244 346 Q C 0.599 176.280 176.000 -0.531 0.000 0.847 346 Q CA 0.445 56.067 55.803 -0.300 0.000 0.945 346 Q CB 0.668 29.175 28.738 -0.385 0.000 1.115 346 Q HN 0.375 nan 8.270 nan 0.000 0.513 347 Y N 0.562 120.821 120.300 -0.069 0.000 2.432 347 Y HA 0.167 4.504 4.550 -0.354 0.000 0.252 347 Y C 0.972 176.779 175.900 -0.155 0.000 1.097 347 Y CA -0.353 57.705 58.100 -0.070 0.000 1.250 347 Y CB 0.805 39.210 38.460 -0.092 0.000 1.245 347 Y HN -0.101 nan 8.280 nan 0.000 0.522 348 S N 0.550 116.201 115.700 -0.082 0.000 2.576 348 S HA 0.084 4.341 4.470 -0.355 0.000 0.276 348 S C -0.115 174.443 174.600 -0.071 0.000 1.339 348 S CA -0.860 57.252 58.200 -0.145 0.000 1.039 348 S CB 0.938 64.103 63.200 -0.057 0.000 0.902 348 S HN 0.326 nan 8.310 nan 0.000 0.516 349 N N 1.647 120.309 118.700 -0.062 0.000 2.483 349 N HA 0.130 4.657 4.740 -0.355 0.000 0.264 349 N C 0.457 175.952 175.510 -0.026 0.000 1.197 349 N CA 0.049 53.071 53.050 -0.047 0.000 0.927 349 N CB 0.184 38.648 38.487 -0.038 0.000 1.065 349 N HN 0.651 nan 8.380 nan 0.000 0.461 350 N N 1.950 120.629 118.700 -0.034 0.000 2.348 350 N HA 0.004 4.531 4.740 -0.355 0.000 0.183 350 N C -0.768 174.726 175.510 -0.027 0.000 1.094 350 N CA 0.255 53.289 53.050 -0.026 0.000 0.885 350 N CB 0.345 38.814 38.487 -0.029 0.000 1.065 350 N HN 0.672 nan 8.380 nan 0.000 0.472 351 E N 1.564 121.742 120.200 -0.037 0.000 1.996 351 E HA 0.121 4.258 4.350 -0.355 0.000 0.280 351 E C -0.383 176.194 176.600 -0.038 0.000 1.092 351 E CA -0.286 56.090 56.400 -0.040 0.000 0.862 351 E CB 0.796 30.465 29.700 -0.051 0.000 1.066 351 E HN -0.069 nan 8.360 nan 0.000 0.396 352 L N 4.965 126.171 121.223 -0.028 0.000 2.533 352 L HA 0.223 4.350 4.340 -0.355 0.000 0.239 352 L C -0.149 176.698 176.870 -0.038 0.000 1.376 352 L CA 0.320 55.147 54.840 -0.022 0.000 1.240 352 L CB -1.093 40.961 42.059 -0.008 0.000 1.487 352 L HN 0.483 nan 8.230 nan 0.000 0.419 353 I N 0.596 121.129 120.570 -0.062 0.000 2.437 353 I HA 0.441 4.398 4.170 -0.355 0.000 0.298 353 I C 0.895 176.922 176.117 -0.150 0.000 0.984 353 I CA -0.829 60.416 61.300 -0.092 0.000 1.214 353 I CB 1.478 39.420 38.000 -0.097 0.000 1.365 353 I HN 0.353 nan 8.210 nan 0.000 0.469 354 A N 4.206 126.909 122.820 -0.195 0.000 2.584 354 A HA 0.361 4.468 4.320 -0.355 0.000 0.239 354 A C 1.265 178.458 177.584 -0.652 0.000 1.043 354 A CA 0.869 52.679 52.037 -0.379 0.000 0.756 354 A CB -0.646 18.163 19.000 -0.318 0.000 0.963 354 A HN 1.297 nan 8.150 nan 0.000 0.511 355 G N 1.959 110.278 108.800 -0.803 0.000 2.217 355 G HA2 -0.218 3.529 3.960 -0.355 0.000 0.246 355 G HA3 -0.218 3.529 3.960 -0.355 0.000 0.246 355 G C 0.524 175.325 174.900 -0.166 0.000 0.990 355 G CA 0.260 44.938 45.100 -0.704 0.000 0.627 355 G HN 0.849 nan 8.290 nan 0.000 0.522 356 R N 1.329 121.740 120.500 -0.150 0.000 2.694 356 R HA 0.365 4.492 4.340 -0.355 0.000 0.268 356 R C -2.037 174.282 176.300 0.032 0.000 1.061 356 R CA -0.896 55.149 56.100 -0.093 0.000 1.133 356 R CB 0.366 30.613 30.300 -0.089 0.000 1.020 356 R HN 0.319 nan 8.270 nan 0.000 0.475 357 P HA 0.195 nan 4.420 nan 0.000 0.281 357 P C 0.561 177.906 177.300 0.076 0.000 1.281 357 P CA -0.465 62.693 63.100 0.096 0.000 0.811 357 P CB 0.738 32.357 31.700 -0.135 0.000 1.154 358 L N -1.143 120.155 121.223 0.125 0.000 2.131 358 L HA 0.081 4.208 4.340 -0.355 0.000 0.206 358 L C 1.046 177.895 176.870 -0.035 0.000 1.087 358 L CA 1.163 56.067 54.840 0.107 0.000 0.767 358 L CB -0.333 41.857 42.059 0.218 0.000 0.917 358 L HN 0.247 nan 8.230 nan 0.000 0.441 359 L N 0.059 121.218 121.223 -0.107 0.000 2.409 359 L HA 0.483 4.610 4.340 -0.355 0.000 0.272 359 L C -0.533 176.228 176.870 -0.182 0.000 0.980 359 L CA -0.227 54.469 54.840 -0.240 0.000 0.826 359 L CB 1.723 43.574 42.059 -0.345 0.000 1.268 359 L HN -0.134 nan 8.230 nan 0.000 0.407 360 L N 3.978 125.112 121.223 -0.149 0.000 2.431 360 L HA 0.512 4.639 4.340 -0.355 0.000 0.260 360 L C 0.057 176.870 176.870 -0.095 0.000 1.098 360 L CA -0.900 53.799 54.840 -0.235 0.000 0.800 360 L CB 0.383 42.210 42.059 -0.387 0.000 1.210 360 L HN 0.644 nan 8.230 nan 0.000 0.465 361 H N -1.259 117.796 119.070 -0.025 0.000 2.889 361 H HA -0.120 4.223 4.556 -0.355 0.000 0.324 361 H C 0.111 175.419 175.328 -0.034 0.000 1.274 361 H CA 0.513 56.567 56.048 0.010 0.000 1.176 361 H CB -1.683 28.161 29.762 0.136 0.000 1.479 361 H HN 0.833 nan 8.280 nan 0.000 0.438 362 G N -0.344 108.461 108.800 0.007 0.000 2.552 362 G HA2 0.613 4.360 3.960 -0.355 0.000 0.318 362 G HA3 0.613 4.360 3.960 -0.355 0.000 0.318 362 G C -0.145 174.829 174.900 0.123 0.000 1.240 362 G CA -0.106 45.017 45.100 0.040 0.000 1.002 362 G HN 0.494 nan 8.290 nan 0.000 0.493 363 V N -0.438 119.627 119.914 0.253 0.000 2.623 363 V HA 0.497 4.404 4.120 -0.355 0.000 0.304 363 V C 0.181 176.603 176.094 0.547 0.000 1.054 363 V CA -0.864 61.624 62.300 0.313 0.000 0.882 363 V CB 1.318 33.279 31.823 0.231 0.000 1.002 363 V HN 0.769 nan 8.190 nan 0.000 0.424 364 Y N 4.916 125.440 120.300 0.373 0.000 2.144 364 Y HA 0.374 4.712 4.550 -0.354 0.000 0.272 364 Y C 1.448 177.604 175.900 0.427 0.000 1.092 364 Y CA 1.466 59.904 58.100 0.565 0.000 1.080 364 Y CB -0.090 38.666 38.460 0.494 0.000 1.003 364 Y HN 0.732 nan 8.280 nan 0.000 0.477 365 S N 0.002 115.809 115.700 0.178 0.000 2.774 365 S HA 0.170 4.427 4.470 -0.355 0.000 0.297 365 S C 0.028 174.612 174.600 -0.027 0.000 1.143 365 S CA -0.724 57.465 58.200 -0.020 0.000 1.090 365 S CB -0.308 62.702 63.200 -0.317 0.000 1.019 365 S HN 0.467 nan 8.310 nan 0.000 0.482 366 W N 5.010 126.160 121.300 -0.250 0.000 2.354 366 W HA -0.097 4.351 4.660 -0.354 0.000 0.315 366 W C 1.984 178.289 176.519 -0.356 0.000 1.206 366 W CA 1.766 58.814 57.345 -0.494 0.000 1.290 366 W CB -0.210 28.567 29.460 -1.138 0.000 1.152 366 W HN 0.860 nan 8.180 nan 0.000 0.489 367 H N -0.773 118.342 119.070 0.075 0.000 2.387 367 H HA -0.097 4.246 4.556 -0.355 0.000 0.299 367 H C 2.315 177.534 175.328 -0.181 0.000 1.090 367 H CA 1.949 57.976 56.048 -0.034 0.000 1.332 367 H CB -0.850 28.944 29.762 0.054 0.000 1.386 367 H HN 0.217 nan 8.280 nan 0.000 0.516 368 S N -0.770 114.888 115.700 -0.070 0.000 2.593 368 S HA 0.154 4.411 4.470 -0.355 0.000 0.217 368 S C 1.668 176.174 174.600 -0.157 0.000 0.966 368 S CA 0.490 58.620 58.200 -0.117 0.000 0.914 368 S CB 0.116 63.240 63.200 -0.126 0.000 0.776 368 S HN 0.570 nan 8.310 nan 0.000 0.523 369 G N 1.123 109.782 108.800 -0.235 0.000 2.179 369 G HA2 -0.293 3.455 3.960 -0.355 0.000 0.257 369 G HA3 -0.293 3.455 3.960 -0.355 0.000 0.257 369 G C -0.152 174.661 174.900 -0.145 0.000 1.010 369 G CA 0.348 45.299 45.100 -0.248 0.000 0.736 369 G HN 0.593 nan 8.290 nan 0.000 0.513 370 K N -0.029 120.298 120.400 -0.123 0.000 2.201 370 K HA 0.511 4.618 4.320 -0.355 0.000 0.278 370 K C 1.271 177.900 176.600 0.048 0.000 1.027 370 K CA 0.153 56.409 56.287 -0.052 0.000 0.909 370 K CB 1.134 33.546 32.500 -0.147 0.000 1.062 370 K HN 1.134 nan 8.250 nan 0.000 0.465 371 G N 1.657 110.488 108.800 0.051 0.000 2.395 371 G HA2 -0.230 3.517 3.960 -0.355 0.000 0.300 371 G HA3 -0.230 3.517 3.960 -0.355 0.000 0.300 371 G C -0.065 174.871 174.900 0.060 0.000 0.998 371 G CA -0.104 45.030 45.100 0.056 0.000 1.046 371 G HN 0.362 nan 8.290 nan 0.000 0.513 372 V N 0.530 120.437 119.914 -0.013 0.000 2.461 372 V HA 0.388 4.296 4.120 -0.355 0.000 0.275 372 V C 1.110 177.199 176.094 -0.007 0.000 1.047 372 V CA 0.614 62.905 62.300 -0.014 0.000 0.955 372 V CB 1.452 33.214 31.823 -0.102 0.000 0.988 372 V HN 0.718 nan 8.190 nan 0.000 0.471 373 D N 2.929 123.352 120.400 0.038 0.000 2.708 373 D HA -0.166 4.261 4.640 -0.355 0.000 0.236 373 D C 0.194 176.465 176.300 -0.050 0.000 1.146 373 D CA 1.064 55.096 54.000 0.052 0.000 0.662 373 D CB -0.239 40.615 40.800 0.091 0.000 1.059 373 D HN 0.721 nan 8.370 nan 0.000 0.428 374 E N -1.070 119.077 120.200 -0.089 0.000 2.359 374 E HA 0.647 4.785 4.350 -0.355 0.000 0.266 374 E C 0.738 177.196 176.600 -0.238 0.000 0.920 374 E CA -0.579 55.707 56.400 -0.190 0.000 0.788 374 E CB 1.151 30.727 29.700 -0.207 0.000 1.279 374 E HN 0.178 nan 8.360 nan 0.000 0.438 375 G N 0.841 109.443 108.800 -0.331 0.000 2.483 375 G HA2 0.332 4.079 3.960 -0.355 0.000 0.248 375 G HA3 0.332 4.079 3.960 -0.355 0.000 0.248 375 G C -0.179 174.480 174.900 -0.401 0.000 1.248 375 G CA -0.285 44.600 45.100 -0.358 0.000 0.838 375 G HN 0.494 nan 8.290 nan 0.000 0.566 376 N N 0.226 118.658 118.700 -0.445 0.000 2.321 376 N HA 0.351 4.878 4.740 -0.355 0.000 0.290 376 N C 0.459 175.644 175.510 -0.541 0.000 1.212 376 N CA -1.002 51.628 53.050 -0.699 0.000 0.767 376 N CB 1.825 39.344 38.487 -1.612 0.000 1.494 376 N HN 0.213 nan 8.380 nan 0.000 0.479 377 I N 0.099 120.439 120.570 -0.383 0.000 2.439 377 I HA 0.068 4.026 4.170 -0.355 0.000 0.251 377 I C 1.229 177.274 176.117 -0.119 0.000 1.139 377 I CA 0.698 61.946 61.300 -0.087 0.000 1.438 377 I CB -0.205 37.791 38.000 -0.007 0.000 1.085 377 I HN 0.818 nan 8.210 nan 0.000 0.427 378 W N 0.168 121.269 121.300 -0.332 0.000 2.388 378 W HA 0.175 4.620 4.660 -0.357 0.000 0.294 378 W C 2.157 178.644 176.519 -0.053 0.000 1.212 378 W CA 0.836 57.767 57.345 -0.690 0.000 1.271 378 W CB -1.811 27.097 29.460 -0.921 0.000 1.126 378 W HN 0.037 nan 8.180 nan 0.000 0.535 379 G N 1.068 109.597 108.800 -0.451 0.000 2.422 379 G HA2 -0.281 3.467 3.960 -0.355 0.000 0.218 379 G HA3 -0.281 3.467 3.960 -0.355 0.000 0.218 379 G C 1.161 176.067 174.900 0.010 0.000 1.146 379 G CA 1.454 46.453 45.100 -0.168 0.000 0.769 379 G HN 0.195 nan 8.290 nan 0.000 0.547 380 D N -0.704 119.695 120.400 -0.001 0.000 2.117 380 D HA -0.102 4.325 4.640 -0.355 0.000 0.198 380 D C 1.917 178.312 176.300 0.158 0.000 0.982 380 D CA 0.711 54.788 54.000 0.130 0.000 0.828 380 D CB -0.378 40.524 40.800 0.170 0.000 0.967 380 D HN 0.408 nan 8.370 nan 0.000 0.464 381 Y N 0.157 120.479 120.300 0.037 0.000 2.145 381 Y HA -0.305 4.031 4.550 -0.357 0.000 0.286 381 Y C 1.991 177.885 175.900 -0.010 0.000 1.145 381 Y CA 1.607 59.713 58.100 0.010 0.000 1.148 381 Y CB -0.392 38.083 38.460 0.025 0.000 0.981 381 Y HN -0.054 nan 8.280 nan 0.000 0.507 382 Y N -1.491 118.900 120.300 0.152 0.000 2.314 382 Y HA -0.190 4.145 4.550 -0.359 0.000 0.293 382 Y C 2.320 178.179 175.900 -0.067 0.000 1.129 382 Y CA 1.403 59.541 58.100 0.064 0.000 1.201 382 Y CB -1.160 37.433 38.460 0.221 0.000 0.999 382 Y HN 0.354 nan 8.280 nan 0.000 0.541 383 Y N -0.024 120.267 120.300 -0.014 0.000 2.181 383 Y HA -0.218 4.121 4.550 -0.352 0.000 0.288 383 Y C 2.195 177.979 175.900 -0.195 0.000 1.146 383 Y CA 1.214 59.252 58.100 -0.103 0.000 1.164 383 Y CB -0.674 37.738 38.460 -0.079 0.000 0.982 383 Y HN 0.123 nan 8.280 nan 0.000 0.515 384 L N 0.881 121.883 121.223 -0.368 0.000 2.093 384 L HA -0.105 4.022 4.340 -0.355 0.000 0.208 384 L C 2.411 178.943 176.870 -0.563 0.000 1.085 384 L CA 2.112 56.641 54.840 -0.518 0.000 0.755 384 L CB -0.974 40.882 42.059 -0.339 0.000 0.904 384 L HN 0.422 nan 8.230 nan 0.000 0.435 385 E N -0.599 119.226 120.200 -0.626 0.000 2.077 385 E HA -0.257 3.880 4.350 -0.355 0.000 0.193 385 E C 2.087 178.380 176.600 -0.511 0.000 0.989 385 E CA 1.172 57.150 56.400 -0.704 0.000 0.800 385 E CB -0.119 29.218 29.700 -0.605 0.000 0.746 385 E HN 0.597 nan 8.360 nan 0.000 0.452 386 A N 1.090 123.696 122.820 -0.357 0.000 1.902 386 A HA -0.167 3.940 4.320 -0.355 0.000 0.217 386 A C 2.211 179.580 177.584 -0.359 0.000 1.181 386 A CA 1.175 53.031 52.037 -0.301 0.000 0.623 386 A CB -0.651 18.193 19.000 -0.260 0.000 0.818 386 A HN 0.295 nan 8.150 nan 0.000 0.443 387 L N -0.369 120.567 121.223 -0.478 0.000 2.017 387 L HA -0.185 3.942 4.340 -0.355 0.000 0.208 387 L C 2.486 179.219 176.870 -0.229 0.000 1.073 387 L CA 0.936 55.521 54.840 -0.425 0.000 0.745 387 L CB -0.555 41.164 42.059 -0.566 0.000 0.894 387 L HN 0.318 nan 8.230 nan 0.000 0.432 388 I N -0.051 120.329 120.570 -0.317 0.000 2.179 388 I HA -0.275 3.682 4.170 -0.355 0.000 0.242 388 I C 2.706 178.759 176.117 -0.107 0.000 1.088 388 I CA 1.508 62.670 61.300 -0.230 0.000 1.357 388 I CB -1.106 36.598 38.000 -0.494 0.000 1.051 388 I HN 0.288 nan 8.210 nan 0.000 0.409 389 R N -0.112 120.251 120.500 -0.228 0.000 2.096 389 R HA -0.219 3.908 4.340 -0.355 0.000 0.240 389 R C 2.336 178.607 176.300 -0.049 0.000 1.139 389 R CA 1.683 57.670 56.100 -0.189 0.000 0.952 389 R CB -0.435 29.510 30.300 -0.592 0.000 0.854 389 R HN 0.179 nan 8.270 nan 0.000 0.436 390 F N -1.055 118.767 119.950 -0.213 0.000 2.146 390 F HA -0.186 4.137 4.527 -0.340 0.000 0.298 390 F C 2.205 178.048 175.800 0.071 0.000 1.096 390 F CA 1.080 59.054 58.000 -0.044 0.000 1.275 390 F CB -0.599 38.339 39.000 -0.103 0.000 1.008 390 F HN 0.037 nan 8.300 nan 0.000 0.480 391 Y N 0.959 121.343 120.300 0.141 0.000 2.337 391 Y HA -0.021 4.316 4.550 -0.354 0.000 0.293 391 Y C 0.911 176.873 175.900 0.103 0.000 1.123 391 Y CA 0.921 59.089 58.100 0.112 0.000 1.201 391 Y CB -0.076 38.443 38.460 0.098 0.000 1.011 391 Y HN 0.007 nan 8.280 nan 0.000 0.545 392 K N -0.963 119.541 120.400 0.173 0.000 2.522 392 K HA 0.249 4.357 4.320 -0.355 0.000 0.275 392 K C -1.576 175.127 176.600 0.171 0.000 1.006 392 K CA -0.794 55.560 56.287 0.113 0.000 0.890 392 K CB 1.107 33.717 32.500 0.183 0.000 1.475 392 K HN -0.204 nan 8.250 nan 0.000 0.441 393 D N 1.354 121.836 120.400 0.137 0.000 2.416 393 D HA 0.068 4.495 4.640 -0.355 0.000 0.240 393 D C -1.254 175.176 176.300 0.217 0.000 1.250 393 D CA -0.111 53.979 54.000 0.149 0.000 0.967 393 D CB -0.032 40.812 40.800 0.074 0.000 1.059 393 D HN 0.418 nan 8.370 nan 0.000 0.512 394 W N 4.257 125.598 121.300 0.069 0.000 2.335 394 W HA 0.266 4.712 4.660 -0.356 0.000 0.306 394 W C -0.051 176.501 176.519 0.056 0.000 1.216 394 W CA -1.210 56.167 57.345 0.053 0.000 1.237 394 W CB 0.431 29.907 29.460 0.027 0.000 1.243 394 W HN 0.327 nan 8.180 nan 0.000 0.493 395 E N 4.958 124.907 120.200 -0.418 0.000 2.324 395 E HA 0.180 4.318 4.350 -0.355 0.000 0.271 395 E C -0.866 175.021 176.600 -1.189 0.000 1.028 395 E CA -0.484 55.602 56.400 -0.524 0.000 0.890 395 E CB 0.496 30.050 29.700 -0.244 0.000 1.004 395 E HN 0.471 nan 8.360 nan 0.000 0.431 396 L N 5.671 126.372 121.223 -0.871 0.000 2.426 396 L HA 0.003 4.130 4.340 -0.355 0.000 0.271 396 L C 0.423 176.996 176.870 -0.495 0.000 1.169 396 L CA 0.310 54.564 54.840 -0.977 0.000 0.836 396 L CB 0.217 42.140 42.059 -0.226 0.000 1.112 396 L HN 0.699 nan 8.230 nan 0.000 0.465 397 Y N 0.695 120.734 120.300 -0.435 0.000 2.220 397 Y HA -0.062 4.281 4.550 -0.346 0.000 0.291 397 Y C 0.747 176.451 175.900 -0.327 0.000 1.129 397 Y CA -0.548 57.339 58.100 -0.354 0.000 1.161 397 Y CB -1.070 37.170 38.460 -0.365 0.000 0.997 397 Y HN 0.440 nan 8.280 nan 0.000 0.522 398 W N 0.000 121.413 121.300 0.189 0.000 2.388 398 W HA 0.000 4.440 4.660 -0.366 0.000 0.303 398 W CA 0.000 57.418 57.345 0.121 0.000 1.226 398 W CB 0.000 29.541 29.460 0.135 0.000 1.126 398 W HN 0.000 nan 8.180 nan 0.000 0.535