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 2p9u_1_E DATA FIRST_RESID 2 DATA SEQUENCE PAYHSSLMDP DTKLIGNMAL LPIRSQFKGP APRETKDTDI VDEAIYYFKA DATA SEQUENCE NVFFKNYEIK NEADRTLIYI TLYISECLKK LQKCNSKSQG EKEMYTLGIT DATA SEQUENCE NFPIPGEPGF PLNAIYAKPA NKQEDEVMRA YLQQLRQETG LRLCEKVFDP DATA SEQUENCE QNDKPSKWWT CFVKRQFMNK SLSG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 176.915 177.300 -0.642 0.000 1.155 2 P CA 0.000 63.013 63.100 -0.145 0.000 0.800 2 P CB 0.000 31.593 31.700 -0.178 0.000 0.726 3 A N -0.708 121.494 122.820 -1.030 0.000 2.313 3 A HA 0.589 4.911 4.320 0.003 0.000 0.261 3 A C -1.010 176.041 177.584 -0.889 0.000 1.090 3 A CA 0.091 51.274 52.037 -1.424 0.000 0.807 3 A CB -0.290 17.933 19.000 -1.295 0.000 1.055 3 A HN 0.370 nan 8.150 nan 0.000 0.492 4 Y N 0.351 120.341 120.300 -0.516 0.000 2.326 4 Y HA 0.434 4.987 4.550 0.004 0.000 0.337 4 Y C 0.357 176.082 175.900 -0.292 0.000 1.023 4 Y CA 0.317 58.109 58.100 -0.514 0.000 1.143 4 Y CB 0.973 38.758 38.460 -1.124 0.000 1.183 4 Y HN 0.702 nan 8.280 nan 0.000 0.485 5 H N -0.452 118.573 119.070 -0.076 0.000 2.544 5 H HA 0.388 4.946 4.556 0.003 0.000 0.342 5 H C -0.280 175.206 175.328 0.262 0.000 1.185 5 H CA -0.928 55.211 56.048 0.151 0.000 1.264 5 H CB 1.450 31.250 29.762 0.063 0.000 1.607 5 H HN 0.514 nan 8.280 nan 0.000 0.550 6 S N 0.015 115.949 115.700 0.391 0.000 2.584 6 S HA 0.213 4.685 4.470 0.003 0.000 0.273 6 S C 0.406 175.162 174.600 0.260 0.000 1.311 6 S CA -0.244 58.154 58.200 0.331 0.000 1.034 6 S CB 0.145 63.491 63.200 0.244 0.000 0.939 6 S HN 0.706 nan 8.310 nan 0.000 0.513 7 S N 4.088 119.923 115.700 0.224 0.000 2.651 7 S HA 0.322 4.793 4.470 0.003 0.000 0.246 7 S C 0.181 174.850 174.600 0.115 0.000 1.039 7 S CA -0.563 57.733 58.200 0.160 0.000 1.013 7 S CB -0.387 62.910 63.200 0.161 0.000 0.861 7 S HN 0.661 nan 8.310 nan 0.000 0.485 8 L N 1.259 122.551 121.223 0.114 0.000 3.034 8 L HA 0.529 4.871 4.340 0.003 0.000 0.245 8 L C -0.014 176.902 176.870 0.076 0.000 1.295 8 L CA -0.107 54.784 54.840 0.085 0.000 1.068 8 L CB 0.038 42.148 42.059 0.085 0.000 1.426 8 L HN 0.307 nan 8.230 nan 0.000 0.531 9 M N 0.961 120.606 119.600 0.075 0.000 2.208 9 M HA 0.359 4.841 4.480 0.003 0.000 0.352 9 M C -0.505 175.822 176.300 0.045 0.000 1.137 9 M CA -0.136 55.200 55.300 0.061 0.000 1.091 9 M CB 0.152 32.793 32.600 0.069 0.000 1.309 9 M HN -0.009 nan 8.290 nan 0.000 0.408 10 D N 4.837 125.258 120.400 0.035 0.000 2.329 10 D HA 0.259 4.901 4.640 0.003 0.000 0.246 10 D C -1.817 174.494 176.300 0.019 0.000 1.111 10 D CA -1.215 52.800 54.000 0.025 0.000 0.941 10 D CB 1.442 42.255 40.800 0.021 0.000 1.169 10 D HN 0.323 nan 8.370 nan 0.000 0.441 11 P HA -0.063 nan 4.420 nan 0.000 0.221 11 P C 0.399 177.703 177.300 0.006 0.000 1.150 11 P CA 0.892 63.998 63.100 0.010 0.000 0.800 11 P CB 0.213 31.918 31.700 0.009 0.000 0.787 12 D N -1.763 118.640 120.400 0.005 0.000 2.587 12 D HA 0.020 4.662 4.640 0.003 0.000 0.233 12 D C -0.434 175.865 176.300 -0.002 0.000 1.213 12 D CA -0.015 53.985 54.000 0.000 0.000 0.827 12 D CB -0.720 40.080 40.800 0.000 0.000 1.006 12 D HN -0.033 nan 8.370 nan 0.000 0.490 13 T N 1.354 115.908 114.554 0.000 0.000 2.817 13 T HA 0.180 4.531 4.350 0.003 0.000 0.293 13 T C 0.391 175.081 174.700 -0.016 0.000 0.964 13 T CA -0.550 61.548 62.100 -0.003 0.000 1.085 13 T CB 1.629 70.502 68.868 0.010 0.000 0.921 13 T HN -0.060 nan 8.240 nan 0.000 0.502 14 K N 2.864 123.245 120.400 -0.033 0.000 2.185 14 K HA 0.429 4.751 4.320 0.003 0.000 0.271 14 K C -0.248 176.315 176.600 -0.062 0.000 1.013 14 K CA -0.455 55.802 56.287 -0.050 0.000 0.943 14 K CB 0.910 33.369 32.500 -0.068 0.000 0.998 14 K HN 0.514 nan 8.250 nan 0.000 0.468 15 L N 3.264 124.452 121.223 -0.059 0.000 2.305 15 L HA 0.414 4.756 4.340 0.003 0.000 0.284 15 L C -0.130 176.694 176.870 -0.076 0.000 1.013 15 L CA -1.181 53.624 54.840 -0.059 0.000 0.819 15 L CB 1.211 43.247 42.059 -0.037 0.000 1.227 15 L HN 0.419 nan 8.230 nan 0.000 0.417 16 I N 3.607 124.121 120.570 -0.093 0.000 2.337 16 I HA 0.675 4.846 4.170 0.003 0.000 0.285 16 I C 0.692 176.778 176.117 -0.053 0.000 1.041 16 I CA 0.611 61.853 61.300 -0.095 0.000 1.199 16 I CB 0.247 38.153 38.000 -0.158 0.000 1.370 16 I HN 0.833 nan 8.210 nan 0.000 0.470 17 G N 6.636 115.410 108.800 -0.044 0.000 2.536 17 G HA2 -0.362 3.600 3.960 0.003 0.000 0.277 17 G HA3 -0.362 3.600 3.960 0.003 0.000 0.277 17 G C 0.411 175.293 174.900 -0.030 0.000 1.155 17 G CA 0.508 45.590 45.100 -0.030 0.000 0.960 17 G HN 1.195 nan 8.290 nan 0.000 0.544 18 N N 0.343 119.023 118.700 -0.033 0.000 2.197 18 N HA 0.289 5.031 4.740 0.003 0.000 0.228 18 N C 0.694 176.158 175.510 -0.077 0.000 1.212 18 N CA 0.177 53.197 53.050 -0.050 0.000 0.883 18 N CB 0.104 38.560 38.487 -0.051 0.000 1.107 18 N HN 0.669 nan 8.380 nan 0.000 0.519 19 M N 0.655 120.224 119.600 -0.050 0.000 2.371 19 M HA 0.551 5.033 4.480 0.003 0.000 0.301 19 M C 0.004 176.309 176.300 0.010 0.000 1.173 19 M CA -0.780 54.509 55.300 -0.018 0.000 1.020 19 M CB 1.458 34.099 32.600 0.069 0.000 1.490 19 M HN 0.110 nan 8.290 nan 0.000 0.485 20 A N 1.721 124.573 122.820 0.054 0.000 2.274 20 A HA 0.524 4.846 4.320 0.003 0.000 0.309 20 A C -0.814 176.795 177.584 0.041 0.000 1.226 20 A CA -0.587 51.474 52.037 0.040 0.000 0.853 20 A CB 0.352 19.389 19.000 0.060 0.000 1.146 20 A HN 0.704 nan 8.150 nan 0.000 0.518 21 L N 4.668 125.832 121.223 -0.098 0.000 2.384 21 L HA 0.257 4.599 4.340 0.003 0.000 0.258 21 L C -0.710 176.087 176.870 -0.122 0.000 1.266 21 L CA -0.054 54.594 54.840 -0.319 0.000 1.162 21 L CB -0.593 41.243 42.059 -0.371 0.000 1.375 21 L HN 0.500 nan 8.230 nan 0.000 0.420 22 L N 4.467 125.739 121.223 0.083 0.000 2.399 22 L HA 0.556 4.898 4.340 0.003 0.000 0.265 22 L C -1.818 175.142 176.870 0.151 0.000 1.089 22 L CA -2.083 52.827 54.840 0.118 0.000 0.802 22 L CB 0.255 42.402 42.059 0.147 0.000 1.180 22 L HN 0.289 nan 8.230 nan 0.000 0.454 23 P HA 0.368 nan 4.420 nan 0.000 0.272 23 P C -0.939 176.426 177.300 0.107 0.000 1.240 23 P CA -0.082 63.072 63.100 0.090 0.000 0.791 23 P CB 0.552 32.285 31.700 0.055 0.000 0.978 24 I N -3.290 117.338 120.570 0.097 0.000 2.702 24 I HA 0.470 4.642 4.170 0.003 0.000 0.287 24 I C -0.735 175.427 176.117 0.075 0.000 1.342 24 I CA -1.358 59.993 61.300 0.084 0.000 1.063 24 I CB 2.121 40.175 38.000 0.091 0.000 1.331 24 I HN -0.054 nan 8.210 nan 0.000 0.427 25 R N 3.176 123.711 120.500 0.058 0.000 2.402 25 R HA 0.533 4.875 4.340 0.003 0.000 0.331 25 R C -0.435 175.913 176.300 0.079 0.000 1.040 25 R CA 0.573 56.705 56.100 0.052 0.000 0.980 25 R CB 0.232 30.553 30.300 0.035 0.000 0.967 25 R HN 0.763 nan 8.270 nan 0.000 0.440 26 S N 1.618 117.371 115.700 0.089 0.000 2.535 26 S HA 0.189 4.661 4.470 0.003 0.000 0.272 26 S C -0.448 174.197 174.600 0.075 0.000 1.149 26 S CA -0.738 57.551 58.200 0.147 0.000 0.888 26 S CB 1.281 64.623 63.200 0.236 0.000 1.110 26 S HN 0.553 nan 8.310 nan 0.000 0.463 27 Q N 2.092 121.873 119.800 -0.031 0.000 2.320 27 Q HA 0.273 4.615 4.340 0.003 0.000 0.201 27 Q C -0.800 175.029 176.000 -0.285 0.000 0.910 27 Q CA 0.396 56.084 55.803 -0.191 0.000 0.946 27 Q CB -0.128 28.427 28.738 -0.306 0.000 1.062 27 Q HN 0.623 nan 8.270 nan 0.000 0.503 28 F N 1.044 121.012 119.950 0.031 0.000 2.399 28 F HA 0.270 4.799 4.527 0.003 0.000 0.334 28 F C 0.879 176.704 175.800 0.042 0.000 1.097 28 F CA -0.751 57.276 58.000 0.045 0.000 1.076 28 F CB 0.987 40.019 39.000 0.053 0.000 1.162 28 F HN -0.361 nan 8.300 nan 0.000 0.495 29 K N 1.673 122.208 120.400 0.225 0.000 2.295 29 K HA 0.610 4.932 4.320 0.003 0.000 0.270 29 K C 0.207 176.891 176.600 0.141 0.000 1.011 29 K CA -0.154 56.218 56.287 0.141 0.000 0.953 29 K CB 0.689 33.255 32.500 0.110 0.000 0.956 29 K HN 0.901 nan 8.250 nan 0.000 0.477 30 G N 1.549 110.415 108.800 0.110 0.000 2.328 30 G HA2 0.071 4.032 3.960 0.003 0.000 0.299 30 G HA3 0.071 4.032 3.960 0.003 0.000 0.299 30 G C -2.674 172.284 174.900 0.097 0.000 1.435 30 G CA -0.896 44.273 45.100 0.114 0.000 0.865 30 G HN 0.384 nan 8.290 nan 0.000 0.601 31 P HA 0.285 nan 4.420 nan 0.000 0.253 31 P C 0.793 178.090 177.300 -0.005 0.000 1.281 31 P CA 0.743 63.856 63.100 0.021 0.000 0.792 31 P CB 0.149 31.835 31.700 -0.023 0.000 1.193 32 A N 1.915 124.795 122.820 0.100 0.000 2.491 32 A HA 0.353 4.675 4.320 0.003 0.000 0.261 32 A C -1.920 175.693 177.584 0.049 0.000 1.101 32 A CA -0.912 51.194 52.037 0.117 0.000 0.772 32 A CB -0.891 18.258 19.000 0.248 0.000 1.043 32 A HN 0.130 nan 8.150 nan 0.000 0.501 33 P HA 0.058 nan 4.420 nan 0.000 0.272 33 P C -0.025 177.291 177.300 0.027 0.000 1.243 33 P CA -0.028 63.074 63.100 0.003 0.000 0.803 33 P CB 0.391 32.084 31.700 -0.013 0.000 0.974 34 R N 1.088 121.599 120.500 0.018 0.000 2.490 34 R HA 0.124 4.466 4.340 0.003 0.000 0.280 34 R C 0.450 176.765 176.300 0.025 0.000 1.077 34 R CA -0.447 55.666 56.100 0.022 0.000 1.065 34 R CB 0.223 30.531 30.300 0.014 0.000 1.003 34 R HN 0.451 nan 8.270 nan 0.000 0.470 35 E N 1.639 121.856 120.200 0.028 0.000 2.415 35 E HA -0.083 4.269 4.350 0.003 0.000 0.260 35 E C 0.732 177.343 176.600 0.019 0.000 1.016 35 E CA 0.436 56.852 56.400 0.027 0.000 0.924 35 E CB 1.257 30.973 29.700 0.026 0.000 0.961 35 E HN 0.579 nan 8.360 nan 0.000 0.459 36 T N 3.537 118.103 114.554 0.019 0.000 2.735 36 T HA -0.043 4.309 4.350 0.003 0.000 0.256 36 T C 0.655 175.361 174.700 0.011 0.000 1.042 36 T CA 1.230 63.339 62.100 0.014 0.000 1.147 36 T CB 0.348 69.226 68.868 0.016 0.000 0.865 36 T HN 0.222 nan 8.240 nan 0.000 0.421 37 K N 0.117 120.524 120.400 0.011 0.000 2.264 37 K HA 0.439 4.761 4.320 0.003 0.000 0.272 37 K C 0.734 177.336 176.600 0.002 0.000 1.003 37 K CA -0.065 56.225 56.287 0.006 0.000 1.266 37 K CB 0.111 32.614 32.500 0.005 0.000 1.820 37 K HN 0.022 nan 8.250 nan 0.000 0.818 38 D N -0.478 119.919 120.400 -0.005 0.000 2.433 38 D HA 0.046 4.688 4.640 0.003 0.000 0.211 38 D C -1.006 175.283 176.300 -0.019 0.000 1.114 38 D CA 0.069 54.062 54.000 -0.011 0.000 0.837 38 D CB 0.463 41.253 40.800 -0.016 0.000 0.984 38 D HN 0.464 nan 8.370 nan 0.000 0.505 39 T N -0.454 114.088 114.554 -0.020 0.000 2.864 39 T HA 0.549 4.901 4.350 0.003 0.000 0.299 39 T C -0.525 174.170 174.700 -0.009 0.000 1.011 39 T CA -1.028 61.052 62.100 -0.032 0.000 0.975 39 T CB 1.475 70.306 68.868 -0.062 0.000 0.962 39 T HN -0.016 nan 8.240 nan 0.000 0.448 40 D N 2.511 122.912 120.400 0.001 0.000 2.478 40 D HA 0.369 5.011 4.640 0.003 0.000 0.263 40 D C 1.317 177.634 176.300 0.029 0.000 1.153 40 D CA -1.287 52.728 54.000 0.026 0.000 1.038 40 D CB 0.613 41.436 40.800 0.038 0.000 1.120 40 D HN 0.259 nan 8.370 nan 0.000 0.564 41 I N 0.083 120.686 120.570 0.055 0.000 2.264 41 I HA -0.232 3.940 4.170 0.003 0.000 0.248 41 I C 1.818 177.962 176.117 0.045 0.000 1.111 41 I CA 1.285 62.626 61.300 0.068 0.000 1.382 41 I CB -0.023 38.036 38.000 0.098 0.000 1.060 41 I HN 0.386 nan 8.210 nan 0.000 0.418 42 V N 0.572 120.503 119.914 0.028 0.000 2.490 42 V HA -0.283 3.839 4.120 0.003 0.000 0.250 42 V C 2.127 178.224 176.094 0.005 0.000 1.061 42 V CA 2.031 64.337 62.300 0.009 0.000 1.064 42 V CB -0.891 30.930 31.823 -0.004 0.000 0.670 42 V HN 0.433 nan 8.190 nan 0.000 0.461 43 D N -0.126 120.271 120.400 -0.005 0.000 2.117 43 D HA -0.146 4.496 4.640 0.003 0.000 0.198 43 D C 2.212 178.490 176.300 -0.037 0.000 0.982 43 D CA 1.167 55.151 54.000 -0.026 0.000 0.828 43 D CB -0.067 40.698 40.800 -0.058 0.000 0.967 43 D HN 0.557 nan 8.370 nan 0.000 0.464 44 E N 0.699 120.868 120.200 -0.052 0.000 2.110 44 E HA -0.119 4.233 4.350 0.003 0.000 0.193 44 E C 2.060 178.655 176.600 -0.008 0.000 0.988 44 E CA 0.797 57.126 56.400 -0.120 0.000 0.804 44 E CB 0.048 29.740 29.700 -0.014 0.000 0.745 44 E HN 0.165 nan 8.360 nan 0.000 0.458 45 A N 1.534 124.392 122.820 0.063 0.000 1.841 45 A HA -0.151 4.171 4.320 0.003 0.000 0.214 45 A C 2.175 179.839 177.584 0.134 0.000 1.195 45 A CA 1.005 53.101 52.037 0.099 0.000 0.611 45 A CB -0.641 18.387 19.000 0.047 0.000 0.835 45 A HN 0.124 nan 8.150 nan 0.000 0.443 46 I N -1.682 118.941 120.570 0.089 0.000 2.423 46 I HA -0.257 3.915 4.170 0.003 0.000 0.254 46 I C 2.437 178.712 176.117 0.263 0.000 1.151 46 I CA 1.594 62.977 61.300 0.138 0.000 1.421 46 I CB -0.340 37.691 38.000 0.052 0.000 1.079 46 I HN 0.566 nan 8.210 nan 0.000 0.431 47 Y N 1.040 121.345 120.300 0.008 0.000 2.153 47 Y HA -0.210 4.341 4.550 0.002 0.000 0.289 47 Y C 2.194 178.087 175.900 -0.011 0.000 1.119 47 Y CA 1.351 59.410 58.100 -0.068 0.000 1.116 47 Y CB -0.600 37.688 38.460 -0.287 0.000 1.004 47 Y HN 0.029 nan 8.280 nan 0.000 0.501 48 Y N -0.471 119.755 120.300 -0.123 0.000 2.616 48 Y HA -0.095 4.457 4.550 0.003 0.000 0.296 48 Y C 2.130 177.940 175.900 -0.148 0.000 1.154 48 Y CA 0.084 58.009 58.100 -0.292 0.000 1.325 48 Y CB -1.424 36.972 38.460 -0.107 0.000 1.007 48 Y HN 0.258 nan 8.280 nan 0.000 0.542 49 F N 1.696 121.628 119.950 -0.030 0.000 2.015 49 F HA -0.347 4.181 4.527 0.003 0.000 0.297 49 F C 2.135 177.829 175.800 -0.178 0.000 1.141 49 F CA 2.045 59.982 58.000 -0.105 0.000 1.192 49 F CB -0.388 38.578 39.000 -0.056 0.000 0.957 49 F HN -0.108 nan 8.300 nan 0.000 0.491 50 K N -0.167 120.007 120.400 -0.377 0.000 2.228 50 K HA -0.193 4.128 4.320 0.003 0.000 0.205 50 K C 2.026 178.600 176.600 -0.044 0.000 1.045 50 K CA 1.226 57.188 56.287 -0.543 0.000 0.931 50 K CB -0.523 31.712 32.500 -0.442 0.000 0.727 50 K HN 0.443 nan 8.250 nan 0.000 0.458 51 A N 0.852 123.693 122.820 0.035 0.000 2.044 51 A HA 0.007 4.329 4.320 0.003 0.000 0.213 51 A C 1.707 179.597 177.584 0.511 0.000 1.169 51 A CA 0.492 52.727 52.037 0.330 0.000 0.724 51 A CB 0.042 19.203 19.000 0.269 0.000 0.840 51 A HN 0.137 nan 8.150 nan 0.000 0.463 52 N N -0.054 118.792 118.700 0.244 0.000 2.251 52 N HA -0.084 4.658 4.740 0.003 0.000 0.181 52 N C 1.744 177.495 175.510 0.401 0.000 1.019 52 N CA 1.281 54.530 53.050 0.332 0.000 0.862 52 N CB -0.401 38.065 38.487 -0.035 0.000 0.992 52 N HN 0.174 nan 8.380 nan 0.000 0.429 53 V N 0.847 120.656 119.914 -0.175 0.000 2.439 53 V HA -0.242 3.880 4.120 0.003 0.000 0.253 53 V C 1.561 177.681 176.094 0.043 0.000 1.074 53 V CA 1.604 63.793 62.300 -0.185 0.000 1.076 53 V CB -0.616 30.691 31.823 -0.860 0.000 0.664 53 V HN 0.176 nan 8.190 nan 0.000 0.461 54 F N -1.227 118.844 119.950 0.202 0.000 2.407 54 F HA 0.087 4.615 4.527 0.002 0.000 0.299 54 F C 1.098 176.907 175.800 0.015 0.000 1.097 54 F CA 0.242 58.289 58.000 0.079 0.000 1.422 54 F CB -0.257 38.722 39.000 -0.034 0.000 1.067 54 F HN 0.107 nan 8.300 nan 0.000 0.539 55 F N 0.351 120.470 119.950 0.283 0.000 2.444 55 F HA 0.157 4.686 4.527 0.003 0.000 0.331 55 F C 1.267 177.060 175.800 -0.012 0.000 1.167 55 F CA 0.018 58.107 58.000 0.148 0.000 1.262 55 F CB 0.566 39.681 39.000 0.192 0.000 1.196 55 F HN -0.350 nan 8.300 nan 0.000 0.583 56 K N 0.132 120.607 120.400 0.126 0.000 2.387 56 K HA 0.176 4.498 4.320 0.003 0.000 0.197 56 K C -0.375 176.208 176.600 -0.028 0.000 1.127 56 K CA 0.342 56.625 56.287 -0.006 0.000 0.950 56 K CB 0.183 32.683 32.500 -0.000 0.000 1.017 56 K HN 0.372 nan 8.250 nan 0.000 0.519 57 N N -0.018 118.726 118.700 0.072 0.000 2.370 57 N HA 0.208 4.949 4.740 0.003 0.000 0.303 57 N C -1.489 174.087 175.510 0.110 0.000 1.103 57 N CA -0.413 52.677 53.050 0.066 0.000 0.848 57 N CB 1.781 40.311 38.487 0.071 0.000 1.235 57 N HN -0.053 nan 8.380 nan 0.000 0.496 58 Y N 0.141 120.415 120.300 -0.042 0.000 2.330 58 Y HA 0.083 4.634 4.550 0.002 0.000 0.324 58 Y C -0.527 175.390 175.900 0.029 0.000 1.093 58 Y CA -0.703 57.379 58.100 -0.030 0.000 1.103 58 Y CB 1.306 39.743 38.460 -0.038 0.000 1.183 58 Y HN 0.491 nan 8.280 nan 0.000 0.433 59 E N 7.242 127.467 120.200 0.042 0.000 2.070 59 E HA 0.214 4.565 4.350 0.003 0.000 0.282 59 E C -0.713 176.080 176.600 0.322 0.000 1.104 59 E CA -0.271 56.223 56.400 0.157 0.000 0.876 59 E CB 0.436 30.179 29.700 0.071 0.000 1.055 59 E HN 0.668 nan 8.360 nan 0.000 0.401 60 I N 5.950 126.702 120.570 0.302 0.000 2.581 60 I HA -0.070 4.102 4.170 0.003 0.000 0.285 60 I C 1.211 177.450 176.117 0.203 0.000 1.129 60 I CA 0.420 61.889 61.300 0.282 0.000 1.397 60 I CB 0.620 38.719 38.000 0.165 0.000 1.399 60 I HN 0.615 nan 8.210 nan 0.000 0.537 61 K N 4.648 125.193 120.400 0.241 0.000 2.225 61 K HA 0.099 4.421 4.320 0.003 0.000 0.204 61 K C 0.079 176.740 176.600 0.101 0.000 1.047 61 K CA 0.492 56.864 56.287 0.142 0.000 0.970 61 K CB 0.189 32.764 32.500 0.125 0.000 0.939 61 K HN 0.703 nan 8.250 nan 0.000 0.472 62 N N -0.374 118.397 118.700 0.119 0.000 2.509 62 N HA 0.037 4.779 4.740 0.003 0.000 0.280 62 N C 0.083 175.629 175.510 0.061 0.000 1.306 62 N CA -0.723 52.373 53.050 0.076 0.000 0.782 62 N CB 0.729 39.264 38.487 0.080 0.000 1.493 62 N HN -0.180 nan 8.380 nan 0.000 0.498 63 E N -0.484 119.733 120.200 0.030 0.000 2.401 63 E HA -0.124 4.227 4.350 0.003 0.000 0.199 63 E C 1.162 177.782 176.600 0.033 0.000 1.023 63 E CA 1.005 57.406 56.400 0.001 0.000 0.859 63 E CB -0.540 29.153 29.700 -0.011 0.000 0.780 63 E HN 0.657 nan 8.360 nan 0.000 0.523 64 A N 1.816 124.678 122.820 0.071 0.000 2.014 64 A HA -0.145 4.177 4.320 0.003 0.000 0.218 64 A C 1.714 179.370 177.584 0.119 0.000 1.163 64 A CA 1.260 53.358 52.037 0.101 0.000 0.652 64 A CB -0.143 18.925 19.000 0.114 0.000 0.808 64 A HN 0.010 nan 8.150 nan 0.000 0.449 65 D N -0.156 120.319 120.400 0.125 0.000 2.144 65 D HA -0.098 4.543 4.640 0.003 0.000 0.200 65 D C 2.164 178.491 176.300 0.046 0.000 0.978 65 D CA 0.887 54.964 54.000 0.129 0.000 0.833 65 D CB -0.260 40.676 40.800 0.226 0.000 0.961 65 D HN 0.442 nan 8.370 nan 0.000 0.470 66 R N 0.006 120.508 120.500 0.004 0.000 2.092 66 R HA -0.034 4.308 4.340 0.003 0.000 0.231 66 R C 2.167 178.583 176.300 0.194 0.000 1.119 66 R CA 1.221 57.286 56.100 -0.058 0.000 0.970 66 R CB -0.381 29.653 30.300 -0.442 0.000 0.864 66 R HN 0.146 nan 8.270 nan 0.000 0.440 67 T N 1.767 116.418 114.554 0.161 0.000 2.857 67 T HA -0.096 4.256 4.350 0.003 0.000 0.266 67 T C 1.749 176.574 174.700 0.208 0.000 1.048 67 T CA 0.761 62.994 62.100 0.222 0.000 1.139 67 T CB -0.160 68.824 68.868 0.194 0.000 0.874 67 T HN 0.066 nan 8.240 nan 0.000 0.455 68 L N 1.311 122.620 121.223 0.142 0.000 1.994 68 L HA 0.059 4.401 4.340 0.003 0.000 0.208 68 L C 2.185 179.076 176.870 0.034 0.000 1.071 68 L CA 1.528 56.424 54.840 0.094 0.000 0.745 68 L CB -0.745 41.374 42.059 0.100 0.000 0.892 68 L HN 0.231 nan 8.230 nan 0.000 0.431 69 I N -1.522 119.058 120.570 0.017 0.000 2.208 69 I HA -0.371 3.800 4.170 0.003 0.000 0.245 69 I C 2.418 178.608 176.117 0.121 0.000 1.097 69 I CA 1.823 63.136 61.300 0.021 0.000 1.363 69 I CB -0.508 37.571 38.000 0.131 0.000 1.051 69 I HN 0.379 nan 8.210 nan 0.000 0.413 70 Y N 1.740 122.136 120.300 0.161 0.000 2.097 70 Y HA -0.269 4.283 4.550 0.003 0.000 0.282 70 Y C 2.369 178.290 175.900 0.036 0.000 1.152 70 Y CA 1.790 59.961 58.100 0.118 0.000 1.136 70 Y CB -0.303 38.263 38.460 0.177 0.000 0.975 70 Y HN 0.039 nan 8.280 nan 0.000 0.498 71 I N -0.950 119.616 120.570 -0.007 0.000 2.226 71 I HA -0.332 3.840 4.170 0.003 0.000 0.245 71 I C 2.195 178.248 176.117 -0.106 0.000 1.100 71 I CA 1.667 62.921 61.300 -0.077 0.000 1.374 71 I CB -0.941 37.065 38.000 0.009 0.000 1.057 71 I HN 0.213 nan 8.210 nan 0.000 0.413 72 T N 1.835 116.338 114.554 -0.086 0.000 2.607 72 T HA -0.189 4.163 4.350 0.003 0.000 0.267 72 T C 1.996 176.673 174.700 -0.039 0.000 1.049 72 T CA 1.508 63.572 62.100 -0.061 0.000 1.162 72 T CB -0.553 68.121 68.868 -0.323 0.000 0.863 72 T HN 0.246 nan 8.240 nan 0.000 0.424 73 L N -0.394 120.780 121.223 -0.081 0.000 2.081 73 L HA -0.168 4.174 4.340 0.003 0.000 0.212 73 L C 2.422 179.178 176.870 -0.191 0.000 1.080 73 L CA 1.526 56.323 54.840 -0.072 0.000 0.754 73 L CB -0.575 41.412 42.059 -0.121 0.000 0.893 73 L HN 0.282 nan 8.230 nan 0.000 0.433 74 Y N 0.505 120.541 120.300 -0.440 0.000 2.242 74 Y HA -0.200 4.352 4.550 0.003 0.000 0.291 74 Y C 2.351 178.033 175.900 -0.364 0.000 1.137 74 Y CA 1.113 58.915 58.100 -0.498 0.000 1.181 74 Y CB -0.165 37.938 38.460 -0.595 0.000 0.989 74 Y HN 0.030 nan 8.280 nan 0.000 0.527 75 I N -0.960 119.344 120.570 -0.443 0.000 2.194 75 I HA -0.397 3.775 4.170 0.003 0.000 0.246 75 I C 2.442 178.230 176.117 -0.548 0.000 1.093 75 I CA 1.652 62.585 61.300 -0.612 0.000 1.355 75 I CB -0.605 36.870 38.000 -0.874 0.000 1.046 75 I HN 0.108 nan 8.210 nan 0.000 0.413 76 S N 0.283 115.797 115.700 -0.310 0.000 2.374 76 S HA -0.193 4.279 4.470 0.003 0.000 0.227 76 S C 1.899 176.384 174.600 -0.191 0.000 1.037 76 S CA 1.295 59.432 58.200 -0.106 0.000 1.024 76 S CB -0.254 62.977 63.200 0.051 0.000 0.861 76 S HN 0.429 nan 8.310 nan 0.000 0.456 77 E N 0.711 120.717 120.200 -0.324 0.000 2.077 77 E HA -0.118 4.234 4.350 0.003 0.000 0.193 77 E C 2.397 178.794 176.600 -0.337 0.000 0.989 77 E CA 0.913 57.131 56.400 -0.303 0.000 0.800 77 E CB -0.754 28.695 29.700 -0.418 0.000 0.746 77 E HN 0.523 nan 8.360 nan 0.000 0.452 78 C N 0.924 119.889 119.300 -0.558 0.000 2.413 78 C HA -0.112 4.349 4.460 0.003 0.000 0.276 78 C C 2.901 177.747 174.990 -0.241 0.000 1.236 78 C CA 0.486 59.254 59.018 -0.417 0.000 1.735 78 C CB -1.276 26.164 27.740 -0.501 0.000 2.031 78 C HN 0.369 nan 8.230 nan 0.000 0.474 79 L N 0.430 121.514 121.223 -0.233 0.000 2.079 79 L HA -0.186 4.155 4.340 0.003 0.000 0.210 79 L C 2.434 179.267 176.870 -0.063 0.000 1.081 79 L CA 1.540 56.306 54.840 -0.123 0.000 0.752 79 L CB -0.624 41.412 42.059 -0.039 0.000 0.896 79 L HN 0.374 nan 8.230 nan 0.000 0.433 80 K N -0.444 119.920 120.400 -0.060 0.000 2.442 80 K HA -0.151 4.171 4.320 0.003 0.000 0.198 80 K C 1.838 178.426 176.600 -0.021 0.000 1.042 80 K CA 0.781 57.053 56.287 -0.025 0.000 0.958 80 K CB 0.134 32.625 32.500 -0.016 0.000 0.766 80 K HN 0.046 nan 8.250 nan 0.000 0.474 81 K N -0.337 120.041 120.400 -0.036 0.000 2.225 81 K HA 0.126 4.447 4.320 0.003 0.000 0.204 81 K C 1.385 177.990 176.600 0.008 0.000 1.047 81 K CA 0.276 56.558 56.287 -0.008 0.000 0.970 81 K CB -0.089 32.407 32.500 -0.008 0.000 0.939 81 K HN -0.128 nan 8.250 nan 0.000 0.472 82 L N 2.287 123.503 121.223 -0.012 0.000 2.189 82 L HA -0.147 4.195 4.340 0.003 0.000 0.214 82 L C 2.312 179.155 176.870 -0.045 0.000 1.097 82 L CA 1.613 56.454 54.840 0.001 0.000 0.764 82 L CB -1.025 40.974 42.059 -0.101 0.000 0.900 82 L HN 0.397 nan 8.230 nan 0.000 0.436 83 Q N -0.237 119.537 119.800 -0.043 0.000 2.061 83 Q HA -0.228 4.114 4.340 0.003 0.000 0.204 83 Q C 1.474 177.468 176.000 -0.010 0.000 0.984 83 Q CA 1.565 57.347 55.803 -0.034 0.000 0.846 83 Q CB 0.126 28.855 28.738 -0.015 0.000 0.902 83 Q HN 0.276 nan 8.270 nan 0.000 0.421 84 K N 0.055 120.462 120.400 0.012 0.000 2.487 84 K HA 0.098 4.419 4.320 0.003 0.000 0.192 84 K C 0.553 177.184 176.600 0.053 0.000 1.027 84 K CA -0.029 56.273 56.287 0.025 0.000 1.054 84 K CB -0.205 32.308 32.500 0.022 0.000 0.824 84 K HN 0.241 nan 8.250 nan 0.000 0.510 85 C N 1.057 120.409 119.300 0.087 0.000 2.563 85 C HA 0.183 4.645 4.460 0.003 0.000 0.358 85 C C 1.175 176.268 174.990 0.171 0.000 1.336 85 C CA -0.511 58.601 59.018 0.156 0.000 2.454 85 C CB -0.019 27.903 27.740 0.303 0.000 2.448 85 C HN 0.462 nan 8.230 nan 0.000 0.670 86 N N -0.059 118.747 118.700 0.176 0.000 2.387 86 N HA 0.229 4.971 4.740 0.003 0.000 0.259 86 N C -1.075 174.528 175.510 0.156 0.000 1.369 86 N CA 0.026 53.169 53.050 0.154 0.000 0.867 86 N CB 0.494 39.031 38.487 0.084 0.000 1.341 86 N HN 0.801 nan 8.380 nan 0.000 0.495 87 S N -2.046 113.769 115.700 0.192 0.000 2.678 87 S HA 0.189 4.661 4.470 0.003 0.000 0.290 87 S C 0.172 174.412 174.600 -0.600 0.000 1.047 87 S CA -1.009 57.169 58.200 -0.037 0.000 0.851 87 S CB 1.659 64.823 63.200 -0.060 0.000 1.058 87 S HN 0.041 nan 8.310 nan 0.000 0.451 88 K N 1.470 121.336 120.400 -0.889 0.000 2.057 88 K HA -0.140 4.181 4.320 0.003 0.000 0.207 88 K C 2.174 178.333 176.600 -0.735 0.000 1.049 88 K CA 2.281 57.711 56.287 -1.429 0.000 0.931 88 K CB -0.539 31.573 32.500 -0.647 0.000 0.714 88 K HN 0.755 nan 8.250 nan 0.000 0.440 89 S N 0.539 116.007 115.700 -0.386 0.000 2.353 89 S HA -0.301 4.170 4.470 0.003 0.000 0.222 89 S C 2.166 176.656 174.600 -0.184 0.000 1.035 89 S CA 1.521 59.590 58.200 -0.217 0.000 1.025 89 S CB -0.675 62.445 63.200 -0.135 0.000 0.902 89 S HN 0.507 nan 8.310 nan 0.000 0.440 90 Q N 1.552 121.249 119.800 -0.172 0.000 2.045 90 Q HA -0.117 4.224 4.340 0.003 0.000 0.206 90 Q C 2.326 178.288 176.000 -0.063 0.000 0.991 90 Q CA 1.894 57.649 55.803 -0.080 0.000 0.851 90 Q CB -1.059 27.660 28.738 -0.031 0.000 0.911 90 Q HN 0.718 nan 8.270 nan 0.000 0.418 91 G N 0.395 109.106 108.800 -0.148 0.000 2.440 91 G HA2 -0.296 3.666 3.960 0.003 0.000 0.218 91 G HA3 -0.296 3.666 3.960 0.003 0.000 0.218 91 G C 1.068 175.963 174.900 -0.008 0.000 1.154 91 G CA 1.005 46.107 45.100 0.002 0.000 0.767 91 G HN 0.496 nan 8.290 nan 0.000 0.552 92 E N 0.351 120.492 120.200 -0.097 0.000 2.097 92 E HA -0.156 4.196 4.350 0.003 0.000 0.196 92 E C 2.574 179.204 176.600 0.050 0.000 1.000 92 E CA 1.032 57.420 56.400 -0.020 0.000 0.804 92 E CB -0.021 29.642 29.700 -0.061 0.000 0.740 92 E HN 0.248 nan 8.360 nan 0.000 0.454 93 K N 0.786 121.203 120.400 0.028 0.000 2.031 93 K HA -0.120 4.202 4.320 0.003 0.000 0.205 93 K C 2.080 178.753 176.600 0.123 0.000 1.049 93 K CA 0.913 57.245 56.287 0.075 0.000 0.939 93 K CB -0.316 32.205 32.500 0.034 0.000 0.717 93 K HN 0.004 nan 8.250 nan 0.000 0.438 94 E N 0.789 121.039 120.200 0.083 0.000 2.209 94 E HA -0.132 4.219 4.350 0.003 0.000 0.196 94 E C 1.803 178.459 176.600 0.094 0.000 0.993 94 E CA 0.986 57.437 56.400 0.084 0.000 0.819 94 E CB -0.026 29.716 29.700 0.071 0.000 0.745 94 E HN 0.056 nan 8.360 nan 0.000 0.477 95 M N -1.215 118.449 119.600 0.106 0.000 2.193 95 M HA -0.011 4.471 4.480 0.003 0.000 0.265 95 M C 1.612 177.989 176.300 0.129 0.000 1.071 95 M CA 1.008 56.368 55.300 0.101 0.000 1.140 95 M CB -0.581 32.068 32.600 0.082 0.000 1.369 95 M HN 0.256 nan 8.290 nan 0.000 0.423 96 Y N 0.425 120.758 120.300 0.054 0.000 2.081 96 Y HA -0.292 4.259 4.550 0.003 0.000 0.280 96 Y C 2.159 178.095 175.900 0.061 0.000 1.163 96 Y CA 2.414 60.550 58.100 0.061 0.000 1.135 96 Y CB -0.975 37.542 38.460 0.094 0.000 0.970 96 Y HN 0.231 nan 8.280 nan 0.000 0.498 97 T N 1.592 116.160 114.554 0.024 0.000 2.720 97 T HA -0.193 4.159 4.350 0.003 0.000 0.268 97 T C 1.978 176.651 174.700 -0.045 0.000 1.037 97 T CA 1.429 63.500 62.100 -0.050 0.000 1.144 97 T CB -0.533 68.364 68.868 0.049 0.000 0.864 97 T HN 0.290 nan 8.240 nan 0.000 0.444 98 L N 0.947 122.197 121.223 0.045 0.000 2.156 98 L HA 0.065 4.407 4.340 0.003 0.000 0.208 98 L C 2.604 179.634 176.870 0.266 0.000 1.095 98 L CA 1.733 56.673 54.840 0.167 0.000 0.770 98 L CB -1.387 40.787 42.059 0.191 0.000 0.914 98 L HN 0.379 nan 8.230 nan 0.000 0.439 99 G N -0.174 108.683 108.800 0.095 0.000 2.421 99 G HA2 -0.177 3.784 3.960 0.003 0.000 0.217 99 G HA3 -0.177 3.784 3.960 0.003 0.000 0.217 99 G C 1.442 176.280 174.900 -0.103 0.000 1.143 99 G CA 0.145 45.229 45.100 -0.028 0.000 0.784 99 G HN 0.278 nan 8.290 nan 0.000 0.541 100 I N 1.872 122.311 120.570 -0.218 0.000 2.928 100 I HA -0.001 4.171 4.170 0.003 0.000 0.266 100 I C 1.117 177.178 176.117 -0.093 0.000 1.234 100 I CA 0.482 61.648 61.300 -0.224 0.000 1.483 100 I CB -1.391 36.375 38.000 -0.390 0.000 1.097 100 I HN -0.043 nan 8.210 nan 0.000 0.455 101 T N 2.770 117.303 114.554 -0.037 0.000 2.940 101 T HA -0.060 4.292 4.350 0.003 0.000 0.309 101 T C 0.880 175.557 174.700 -0.039 0.000 1.056 101 T CA -0.071 61.976 62.100 -0.088 0.000 1.137 101 T CB 0.482 69.225 68.868 -0.209 0.000 0.976 101 T HN 0.197 nan 8.240 nan 0.000 0.547 102 N N 2.925 121.561 118.700 -0.106 0.000 2.602 102 N HA 0.129 4.871 4.740 0.003 0.000 0.238 102 N C -0.856 174.635 175.510 -0.031 0.000 1.084 102 N CA -0.209 52.829 53.050 -0.020 0.000 0.952 102 N CB -0.045 38.426 38.487 -0.026 0.000 1.244 102 N HN 0.328 nan 8.380 nan 0.000 0.512 103 F N 3.208 123.184 119.950 0.043 0.000 2.406 103 F HA 0.323 4.852 4.527 0.003 0.000 0.327 103 F C -1.125 174.736 175.800 0.101 0.000 1.153 103 F CA -1.381 56.673 58.000 0.090 0.000 1.218 103 F CB 0.142 39.229 39.000 0.145 0.000 1.215 103 F HN 0.369 nan 8.300 nan 0.000 0.570 104 P HA 0.182 nan 4.420 nan 0.000 0.269 104 P C -0.715 176.741 177.300 0.260 0.000 1.215 104 P CA 0.038 63.282 63.100 0.240 0.000 0.780 104 P CB 0.985 32.836 31.700 0.252 0.000 0.898 105 I N -2.046 118.531 120.570 0.012 0.000 3.067 105 I HA 0.621 4.793 4.170 0.003 0.000 0.312 105 I C -2.803 172.889 176.117 -0.709 0.000 1.073 105 I CA -3.761 57.322 61.300 -0.361 0.000 1.016 105 I CB 1.524 39.377 38.000 -0.246 0.000 1.227 105 I HN -0.010 nan 8.210 nan 0.000 0.456 106 P HA 0.046 nan 4.420 nan 0.000 0.259 106 P C 0.635 177.791 177.300 -0.241 0.000 1.163 106 P CA 1.839 64.465 63.100 -0.790 0.000 0.760 106 P CB 0.278 31.707 31.700 -0.452 0.000 0.762 107 G N 2.355 111.128 108.800 -0.045 0.000 2.279 107 G HA2 -0.200 3.762 3.960 0.003 0.000 0.223 107 G HA3 -0.200 3.762 3.960 0.003 0.000 0.223 107 G C 0.007 174.933 174.900 0.043 0.000 1.015 107 G CA -0.389 44.721 45.100 0.017 0.000 0.621 107 G HN 0.540 nan 8.290 nan 0.000 0.506 108 E N 1.741 121.966 120.200 0.041 0.000 2.343 108 E HA 0.422 4.774 4.350 0.003 0.000 0.269 108 E C -2.621 174.053 176.600 0.124 0.000 1.047 108 E CA -1.802 54.641 56.400 0.071 0.000 0.874 108 E CB 1.137 30.872 29.700 0.058 0.000 1.033 108 E HN 0.126 nan 8.360 nan 0.000 0.409 109 P HA 0.102 nan 4.420 nan 0.000 0.276 109 P C 0.376 177.734 177.300 0.096 0.000 1.253 109 P CA 0.447 63.597 63.100 0.085 0.000 0.766 109 P CB 0.821 32.554 31.700 0.055 0.000 0.845 110 G N 3.166 112.030 108.800 0.107 0.000 2.545 110 G HA2 -0.211 3.751 3.960 0.003 0.000 0.195 110 G HA3 -0.211 3.751 3.960 0.003 0.000 0.195 110 G C -0.313 174.671 174.900 0.140 0.000 1.009 110 G CA -0.620 44.543 45.100 0.105 0.000 0.703 110 G HN 0.481 nan 8.290 nan 0.000 0.479 111 F N 5.901 125.874 119.950 0.038 0.000 2.438 111 F HA 0.586 5.113 4.527 0.002 0.000 0.360 111 F C -1.412 174.387 175.800 -0.002 0.000 1.118 111 F CA -2.482 55.532 58.000 0.023 0.000 1.164 111 F CB 1.061 40.065 39.000 0.006 0.000 1.131 111 F HN 0.034 nan 8.300 nan 0.000 0.527 112 P HA 0.155 nan 4.420 nan 0.000 0.274 112 P C -0.020 176.935 177.300 -0.574 0.000 1.246 112 P CA -0.071 62.794 63.100 -0.391 0.000 0.795 112 P CB 1.420 32.930 31.700 -0.317 0.000 1.006 113 L N -1.492 119.605 121.223 -0.210 0.000 4.140 113 L HA -0.215 4.126 4.340 0.003 0.000 0.406 113 L C 1.126 178.121 176.870 0.208 0.000 1.175 113 L CA -0.022 54.794 54.840 -0.041 0.000 0.939 113 L CB -2.078 39.912 42.059 -0.115 0.000 2.105 113 L HN 0.406 nan 8.230 nan 0.000 0.803 114 N N 0.809 119.649 118.700 0.233 0.000 2.364 114 N HA -0.029 4.713 4.740 0.003 0.000 0.183 114 N C 1.744 177.397 175.510 0.239 0.000 1.022 114 N CA 1.365 54.607 53.050 0.320 0.000 0.883 114 N CB 0.054 38.683 38.487 0.237 0.000 0.965 114 N HN 0.645 nan 8.380 nan 0.000 0.438 115 A N -0.407 122.521 122.820 0.180 0.000 2.235 115 A HA 0.140 4.462 4.320 0.003 0.000 0.208 115 A C 1.857 179.536 177.584 0.159 0.000 1.172 115 A CA 0.397 52.517 52.037 0.140 0.000 0.786 115 A CB -0.124 18.935 19.000 0.098 0.000 0.804 115 A HN 0.229 nan 8.150 nan 0.000 0.479 116 I N -3.096 117.623 120.570 0.248 0.000 4.530 116 I HA 0.152 4.324 4.170 0.003 0.000 0.318 116 I C -0.558 175.701 176.117 0.237 0.000 1.257 116 I CA -0.014 61.426 61.300 0.234 0.000 1.301 116 I CB 0.635 38.798 38.000 0.272 0.000 1.297 116 I HN 0.182 nan 8.210 nan 0.000 0.451 117 Y N 2.182 122.591 120.300 0.181 0.000 2.367 117 Y HA 0.550 5.103 4.550 0.005 0.000 0.342 117 Y C 0.751 176.694 175.900 0.071 0.000 0.979 117 Y CA -1.175 57.017 58.100 0.154 0.000 1.161 117 Y CB 0.724 39.343 38.460 0.265 0.000 1.155 117 Y HN -0.009 nan 8.280 nan 0.000 0.503 118 A N 4.576 127.466 122.820 0.116 0.000 2.466 118 A HA 0.194 4.516 4.320 0.003 0.000 0.238 118 A C 0.306 177.915 177.584 0.042 0.000 1.074 118 A CA -0.470 51.605 52.037 0.063 0.000 0.774 118 A CB 0.198 19.210 19.000 0.021 0.000 1.015 118 A HN 0.750 nan 8.150 nan 0.000 0.498 119 K N 1.962 122.375 120.400 0.020 0.000 2.118 119 K HA 0.390 4.711 4.320 0.003 0.000 0.267 119 K C -2.428 174.159 176.600 -0.021 0.000 0.991 119 K CA -1.879 54.401 56.287 -0.012 0.000 0.916 119 K CB 0.738 33.237 32.500 -0.001 0.000 1.041 119 K HN 0.523 nan 8.250 nan 0.000 0.455 120 P HA -0.002 nan 4.420 nan 0.000 0.267 120 P C -0.435 176.852 177.300 -0.022 0.000 1.209 120 P CA 0.106 63.186 63.100 -0.034 0.000 0.763 120 P CB 1.127 32.801 31.700 -0.043 0.000 0.816 121 A N 3.772 126.582 122.820 -0.018 0.000 2.239 121 A HA -0.014 4.308 4.320 0.003 0.000 0.209 121 A C 0.525 178.102 177.584 -0.012 0.000 1.171 121 A CA 0.613 52.642 52.037 -0.012 0.000 0.768 121 A CB -1.061 17.933 19.000 -0.011 0.000 0.790 121 A HN 0.835 nan 8.150 nan 0.000 0.478 122 N N -4.312 114.379 118.700 -0.015 0.000 3.521 122 N HA 0.155 4.897 4.740 0.003 0.000 0.228 122 N C -0.240 175.260 175.510 -0.015 0.000 1.328 122 N CA -0.274 52.768 53.050 -0.013 0.000 0.907 122 N CB 0.509 38.989 38.487 -0.012 0.000 1.487 122 N HN -0.193 nan 8.380 nan 0.000 0.503 123 K N 0.161 120.553 120.400 -0.013 0.000 2.242 123 K HA -0.285 4.037 4.320 0.003 0.000 0.206 123 K C 1.498 178.090 176.600 -0.014 0.000 1.045 123 K CA 2.283 58.562 56.287 -0.012 0.000 0.930 123 K CB -0.057 32.437 32.500 -0.009 0.000 0.726 123 K HN 0.655 nan 8.250 nan 0.000 0.462 124 Q N 0.096 119.887 119.800 -0.015 0.000 2.008 124 Q HA -0.165 4.177 4.340 0.003 0.000 0.196 124 Q C 2.041 178.028 176.000 -0.022 0.000 0.973 124 Q CA 1.684 57.477 55.803 -0.017 0.000 0.826 124 Q CB -0.228 28.500 28.738 -0.016 0.000 0.894 124 Q HN 0.537 nan 8.270 nan 0.000 0.439 125 E N 0.195 120.380 120.200 -0.025 0.000 2.209 125 E HA -0.254 4.098 4.350 0.003 0.000 0.196 125 E C 1.405 177.985 176.600 -0.033 0.000 0.993 125 E CA 1.515 57.895 56.400 -0.033 0.000 0.819 125 E CB -0.060 29.620 29.700 -0.033 0.000 0.745 125 E HN 0.471 nan 8.360 nan 0.000 0.477 126 D N -0.016 120.367 120.400 -0.029 0.000 2.097 126 D HA -0.176 4.466 4.640 0.003 0.000 0.195 126 D C 1.690 177.973 176.300 -0.027 0.000 0.989 126 D CA 1.475 55.456 54.000 -0.032 0.000 0.827 126 D CB 0.130 40.914 40.800 -0.026 0.000 0.966 126 D HN 0.250 nan 8.370 nan 0.000 0.456 127 E N -0.418 119.771 120.200 -0.019 0.000 2.152 127 E HA -0.100 4.252 4.350 0.003 0.000 0.192 127 E C 2.300 178.896 176.600 -0.007 0.000 0.983 127 E CA 0.458 56.851 56.400 -0.012 0.000 0.818 127 E CB 0.232 29.927 29.700 -0.008 0.000 0.758 127 E HN 0.201 nan 8.360 nan 0.000 0.467 128 V N 1.638 121.543 119.914 -0.014 0.000 2.270 128 V HA -0.291 3.831 4.120 0.003 0.000 0.245 128 V C 2.413 178.511 176.094 0.007 0.000 1.043 128 V CA 1.857 64.149 62.300 -0.012 0.000 1.014 128 V CB -0.395 31.404 31.823 -0.040 0.000 0.645 128 V HN 0.328 nan 8.190 nan 0.000 0.447 129 M N -0.479 119.115 119.600 -0.010 0.000 2.082 129 M HA -0.253 4.229 4.480 0.003 0.000 0.258 129 M C 2.483 178.780 176.300 -0.005 0.000 1.069 129 M CA 1.980 57.281 55.300 0.001 0.000 1.102 129 M CB -0.262 32.309 32.600 -0.048 0.000 1.336 129 M HN 0.190 nan 8.290 nan 0.000 0.404 130 R N -0.084 120.402 120.500 -0.024 0.000 2.083 130 R HA -0.168 4.174 4.340 0.003 0.000 0.237 130 R C 2.285 178.580 176.300 -0.008 0.000 1.137 130 R CA 1.751 57.835 56.100 -0.028 0.000 0.951 130 R CB -0.751 29.538 30.300 -0.019 0.000 0.851 130 R HN 0.549 nan 8.270 nan 0.000 0.434 131 A N 0.523 123.355 122.820 0.020 0.000 1.883 131 A HA -0.238 4.084 4.320 0.003 0.000 0.217 131 A C 2.010 179.637 177.584 0.072 0.000 1.186 131 A CA 1.381 53.442 52.037 0.040 0.000 0.624 131 A CB -0.845 18.184 19.000 0.049 0.000 0.822 131 A HN 0.428 nan 8.150 nan 0.000 0.444 132 Y N 0.183 120.445 120.300 -0.063 0.000 2.070 132 Y HA -0.212 4.340 4.550 0.003 0.000 0.280 132 Y C 2.032 177.872 175.900 -0.100 0.000 1.148 132 Y CA 1.746 59.803 58.100 -0.071 0.000 1.125 132 Y CB -0.702 37.711 38.460 -0.079 0.000 0.975 132 Y HN 0.193 nan 8.280 nan 0.000 0.492 133 L N 0.779 121.884 121.223 -0.197 0.000 2.043 133 L HA -0.284 4.058 4.340 0.003 0.000 0.212 133 L C 2.681 179.412 176.870 -0.232 0.000 1.075 133 L CA 2.264 56.907 54.840 -0.328 0.000 0.752 133 L CB -1.479 40.375 42.059 -0.341 0.000 0.891 133 L HN 0.446 nan 8.230 nan 0.000 0.432 134 Q N -0.899 118.808 119.800 -0.154 0.000 2.119 134 Q HA -0.262 4.080 4.340 0.003 0.000 0.201 134 Q C 2.224 178.097 176.000 -0.212 0.000 0.972 134 Q CA 1.688 57.396 55.803 -0.158 0.000 0.847 134 Q CB -0.017 28.672 28.738 -0.081 0.000 0.903 134 Q HN 0.641 nan 8.270 nan 0.000 0.433 135 Q N 0.290 119.998 119.800 -0.154 0.000 2.030 135 Q HA -0.193 4.149 4.340 0.003 0.000 0.204 135 Q C 2.163 178.019 176.000 -0.241 0.000 0.986 135 Q CA 1.726 57.453 55.803 -0.128 0.000 0.843 135 Q CB -0.201 28.537 28.738 0.000 0.000 0.904 135 Q HN 0.494 nan 8.270 nan 0.000 0.420 136 L N 0.113 121.142 121.223 -0.323 0.000 2.012 136 L HA -0.218 4.124 4.340 0.003 0.000 0.210 136 L C 2.814 179.472 176.870 -0.353 0.000 1.073 136 L CA 1.514 56.160 54.840 -0.324 0.000 0.748 136 L CB -0.479 41.351 42.059 -0.382 0.000 0.891 136 L HN 0.256 nan 8.230 nan 0.000 0.431 137 R N -0.424 119.773 120.500 -0.506 0.000 2.103 137 R HA -0.196 4.146 4.340 0.003 0.000 0.242 137 R C 2.359 178.393 176.300 -0.444 0.000 1.142 137 R CA 1.442 57.021 56.100 -0.867 0.000 0.960 137 R CB -0.289 29.408 30.300 -1.006 0.000 0.858 137 R HN 0.534 nan 8.270 nan 0.000 0.439 138 Q N 0.080 119.593 119.800 -0.479 0.000 2.046 138 Q HA -0.177 4.164 4.340 0.003 0.000 0.200 138 Q C 2.021 177.593 176.000 -0.714 0.000 0.975 138 Q CA 1.099 56.477 55.803 -0.710 0.000 0.836 138 Q CB -0.140 27.853 28.738 -1.241 0.000 0.896 138 Q HN 0.209 nan 8.270 nan 0.000 0.428 139 E N 0.817 120.699 120.200 -0.530 0.000 2.051 139 E HA -0.127 4.225 4.350 0.003 0.000 0.192 139 E C 1.955 178.510 176.600 -0.074 0.000 0.991 139 E CA 1.875 58.185 56.400 -0.149 0.000 0.799 139 E CB -0.307 29.385 29.700 -0.013 0.000 0.748 139 E HN 0.233 nan 8.360 nan 0.000 0.449 140 T N -0.558 113.941 114.554 -0.093 0.000 2.684 140 T HA -0.132 4.220 4.350 0.003 0.000 0.267 140 T C 1.741 176.420 174.700 -0.035 0.000 1.036 140 T CA 1.519 63.594 62.100 -0.041 0.000 1.148 140 T CB -0.820 68.056 68.868 0.014 0.000 0.863 140 T HN 0.421 nan 8.240 nan 0.000 0.436 141 G N 0.780 109.593 108.800 0.023 0.000 2.470 141 G HA2 -0.080 3.882 3.960 0.003 0.000 0.220 141 G HA3 -0.080 3.882 3.960 0.003 0.000 0.220 141 G C 1.471 176.363 174.900 -0.013 0.000 1.121 141 G CA 0.577 45.681 45.100 0.006 0.000 0.766 141 G HN 0.393 nan 8.290 nan 0.000 0.553 142 L N 0.315 121.542 121.223 0.007 0.000 2.022 142 L HA 0.228 4.569 4.340 0.003 0.000 0.204 142 L C 2.889 179.773 176.870 0.023 0.000 1.076 142 L CA 1.396 56.279 54.840 0.070 0.000 0.749 142 L CB -0.643 41.538 42.059 0.203 0.000 0.903 142 L HN 0.076 nan 8.230 nan 0.000 0.439 143 R N -0.348 120.156 120.500 0.006 0.000 2.094 143 R HA -0.200 4.142 4.340 0.003 0.000 0.239 143 R C 2.364 178.607 176.300 -0.095 0.000 1.137 143 R CA 1.927 58.012 56.100 -0.025 0.000 0.943 143 R CB -1.044 29.242 30.300 -0.023 0.000 0.850 143 R HN 0.400 nan 8.270 nan 0.000 0.433 144 L N 0.452 121.573 121.223 -0.170 0.000 2.197 144 L HA -0.289 4.053 4.340 0.003 0.000 0.215 144 L C 2.432 179.117 176.870 -0.309 0.000 1.095 144 L CA 1.138 55.767 54.840 -0.353 0.000 0.764 144 L CB -0.257 41.558 42.059 -0.406 0.000 0.897 144 L HN 0.428 nan 8.230 nan 0.000 0.436 145 C N 0.399 119.631 119.300 -0.114 0.000 2.450 145 C HA -0.129 4.332 4.460 0.003 0.000 0.279 145 C C 2.645 177.701 174.990 0.111 0.000 1.335 145 C CA 1.041 60.089 59.018 0.049 0.000 1.749 145 C CB -0.795 26.983 27.740 0.062 0.000 1.963 145 C HN 0.694 nan 8.230 nan 0.000 0.501 146 E N 0.336 120.549 120.200 0.020 0.000 2.106 146 E HA -0.186 4.166 4.350 0.003 0.000 0.192 146 E C 1.831 178.460 176.600 0.048 0.000 0.984 146 E CA 0.936 57.362 56.400 0.043 0.000 0.806 146 E CB -0.258 29.454 29.700 0.020 0.000 0.750 146 E HN 0.468 nan 8.360 nan 0.000 0.458 147 K N 1.127 121.496 120.400 -0.053 0.000 1.967 147 K HA -0.058 4.264 4.320 0.003 0.000 0.212 147 K C 2.457 178.990 176.600 -0.111 0.000 1.044 147 K CA 1.265 57.511 56.287 -0.068 0.000 0.942 147 K CB -0.849 31.490 32.500 -0.267 0.000 0.726 147 K HN 0.091 nan 8.250 nan 0.000 0.440 148 V N 1.409 121.046 119.914 -0.462 0.000 2.313 148 V HA -0.225 3.897 4.120 0.003 0.000 0.253 148 V C 1.202 177.137 176.094 -0.266 0.000 1.070 148 V CA 1.423 63.465 62.300 -0.430 0.000 1.057 148 V CB -0.591 30.879 31.823 -0.589 0.000 0.653 148 V HN 0.082 nan 8.190 nan 0.000 0.450 149 F N 0.531 120.467 119.950 -0.024 0.000 2.420 149 F HA 0.396 4.925 4.527 0.003 0.000 0.352 149 F C 0.347 176.182 175.800 0.058 0.000 1.108 149 F CA -0.844 57.172 58.000 0.025 0.000 1.162 149 F CB 0.472 39.472 39.000 0.000 0.000 1.118 149 F HN -0.004 nan 8.300 nan 0.000 0.510 150 D N 4.606 125.136 120.400 0.217 0.000 2.304 150 D HA 0.222 4.863 4.640 0.003 0.000 0.247 150 D C -1.746 174.647 176.300 0.156 0.000 1.089 150 D CA -1.858 52.245 54.000 0.172 0.000 0.910 150 D CB 1.391 42.284 40.800 0.155 0.000 1.199 150 D HN 0.179 nan 8.370 nan 0.000 0.426 151 P HA -0.155 nan 4.420 nan 0.000 0.222 151 P C -0.552 176.797 177.300 0.083 0.000 1.139 151 P CA 1.066 64.218 63.100 0.087 0.000 0.790 151 P CB 0.108 31.849 31.700 0.069 0.000 0.757 152 Q N -0.023 119.836 119.800 0.099 0.000 2.569 152 Q HA 0.132 4.474 4.340 0.003 0.000 0.226 152 Q C 0.222 176.293 176.000 0.118 0.000 1.136 152 Q CA -0.545 55.312 55.803 0.090 0.000 0.947 152 Q CB -0.492 28.296 28.738 0.083 0.000 1.218 152 Q HN 0.254 nan 8.270 nan 0.000 0.547 153 N N 1.994 120.760 118.700 0.111 0.000 2.178 153 N HA -0.192 4.550 4.740 0.003 0.000 0.220 153 N C 0.479 176.082 175.510 0.155 0.000 1.292 153 N CA 1.159 54.292 53.050 0.138 0.000 0.871 153 N CB 0.508 39.028 38.487 0.055 0.000 1.085 153 N HN 0.611 nan 8.380 nan 0.000 0.438 154 D N -0.549 119.976 120.400 0.208 0.000 3.079 154 D HA -0.187 4.455 4.640 0.003 0.000 0.214 154 D C -0.979 175.418 176.300 0.162 0.000 1.145 154 D CA 1.247 55.354 54.000 0.177 0.000 0.958 154 D CB -1.076 39.784 40.800 0.100 0.000 1.117 154 D HN 0.631 nan 8.370 nan 0.000 0.416 155 K N 0.424 120.941 120.400 0.195 0.000 2.606 155 K HA 0.373 4.695 4.320 0.003 0.000 0.196 155 K C -2.683 173.914 176.600 -0.004 0.000 1.048 155 K CA -1.607 54.740 56.287 0.100 0.000 1.017 155 K CB 1.653 34.218 32.500 0.107 0.000 1.413 155 K HN 0.068 nan 8.250 nan 0.000 0.568 156 P HA -0.038 nan 4.420 nan 0.000 0.269 156 P C -0.085 177.131 177.300 -0.139 0.000 1.263 156 P CA 0.058 62.897 63.100 -0.436 0.000 0.813 156 P CB 0.718 32.166 31.700 -0.419 0.000 0.868 157 S N 3.771 119.457 115.700 -0.025 0.000 2.784 157 S HA -0.117 4.355 4.470 0.003 0.000 0.322 157 S C 1.502 176.177 174.600 0.124 0.000 1.234 157 S CA -0.022 58.275 58.200 0.163 0.000 1.064 157 S CB 0.035 63.461 63.200 0.377 0.000 0.787 157 S HN 0.445 nan 8.310 nan 0.000 0.506 158 K N 3.858 124.236 120.400 -0.038 0.000 2.442 158 K HA -0.111 4.211 4.320 0.003 0.000 0.198 158 K C 0.730 177.176 176.600 -0.256 0.000 1.044 158 K CA 1.213 57.376 56.287 -0.207 0.000 0.948 158 K CB -0.199 32.068 32.500 -0.389 0.000 0.762 158 K HN 0.745 nan 8.250 nan 0.000 0.472 159 W N -0.553 120.812 121.300 0.108 0.000 3.292 159 W HA 0.136 4.797 4.660 0.003 0.000 0.263 159 W C 0.639 177.203 176.519 0.075 0.000 1.318 159 W CA -0.484 56.905 57.345 0.074 0.000 1.663 159 W CB -0.056 29.413 29.460 0.014 0.000 1.114 159 W HN 0.158 nan 8.180 nan 0.000 0.706 160 W N -2.627 118.854 121.300 0.303 0.000 3.728 160 W HA 0.017 4.678 4.660 0.002 0.000 0.210 160 W C 2.220 178.882 176.519 0.238 0.000 1.105 160 W CA 0.481 57.990 57.345 0.273 0.000 1.561 160 W CB -0.370 29.131 29.460 0.067 0.000 0.718 160 W HN -0.476 nan 8.180 nan 0.000 0.847 161 T N 0.587 115.328 114.554 0.312 0.000 2.833 161 T HA -0.263 4.088 4.350 0.003 0.000 0.269 161 T C 1.656 176.422 174.700 0.110 0.000 1.054 161 T CA 1.779 63.965 62.100 0.144 0.000 1.135 161 T CB -0.870 68.014 68.868 0.025 0.000 0.869 161 T HN 0.401 nan 8.240 nan 0.000 0.466 162 C N 0.695 120.026 119.300 0.051 0.000 2.409 162 C HA -0.015 4.447 4.460 0.003 0.000 0.284 162 C C 2.088 176.985 174.990 -0.155 0.000 1.354 162 C CA -0.083 58.861 59.018 -0.123 0.000 1.787 162 C CB -2.202 25.360 27.740 -0.298 0.000 1.900 162 C HN 0.412 nan 8.230 nan 0.000 0.520 163 F N 0.512 120.488 119.950 0.043 0.000 2.789 163 F HA 0.150 4.678 4.527 0.003 0.000 0.300 163 F C 2.449 178.282 175.800 0.054 0.000 1.132 163 F CA 0.713 58.735 58.000 0.036 0.000 1.404 163 F CB -0.692 38.392 39.000 0.140 0.000 1.114 163 F HN 0.129 nan 8.300 nan 0.000 0.584 164 V N 0.994 121.031 119.914 0.205 0.000 2.363 164 V HA -0.370 3.752 4.120 0.003 0.000 0.254 164 V C 2.003 178.143 176.094 0.077 0.000 1.074 164 V CA 2.263 64.634 62.300 0.119 0.000 1.069 164 V CB -0.246 31.614 31.823 0.062 0.000 0.659 164 V HN 0.332 nan 8.190 nan 0.000 0.455 165 K N -0.847 119.580 120.400 0.045 0.000 2.426 165 K HA 0.144 4.466 4.320 0.003 0.000 0.193 165 K C 0.745 177.359 176.600 0.023 0.000 1.028 165 K CA -0.029 56.271 56.287 0.022 0.000 1.047 165 K CB 0.122 32.621 32.500 -0.002 0.000 0.821 165 K HN 0.441 nan 8.250 nan 0.000 0.513 166 R N 1.737 122.257 120.500 0.032 0.000 2.254 166 R HA 0.176 4.518 4.340 0.003 0.000 0.318 166 R C -0.511 175.818 176.300 0.049 0.000 1.031 166 R CA -0.109 55.993 56.100 0.004 0.000 0.905 166 R CB 0.981 31.218 30.300 -0.105 0.000 1.050 166 R HN 0.096 nan 8.270 nan 0.000 0.456 167 Q N 2.823 122.650 119.800 0.044 0.000 2.325 167 Q HA 0.198 4.540 4.340 0.003 0.000 0.262 167 Q C -0.843 175.223 176.000 0.110 0.000 0.968 167 Q CA -0.748 55.102 55.803 0.080 0.000 0.877 167 Q CB 1.664 30.429 28.738 0.045 0.000 1.253 167 Q HN 0.414 nan 8.270 nan 0.000 0.448 168 F N 3.599 123.544 119.950 -0.008 0.000 2.608 168 F HA -0.032 4.496 4.527 0.002 0.000 0.380 168 F C 0.917 176.731 175.800 0.024 0.000 1.083 168 F CA 0.646 58.649 58.000 0.005 0.000 1.266 168 F CB 0.230 39.233 39.000 0.005 0.000 1.076 168 F HN 0.800 nan 8.300 nan 0.000 0.574 169 M N 4.472 123.748 119.600 -0.540 0.000 2.703 169 M HA -0.447 4.035 4.480 0.003 0.000 0.186 169 M C 0.611 176.811 176.300 -0.168 0.000 0.582 169 M CA 1.163 56.213 55.300 -0.417 0.000 0.578 169 M CB -1.663 30.605 32.600 -0.553 0.000 2.115 169 M HN 0.810 nan 8.290 nan 0.000 0.611 170 N N -1.146 117.503 118.700 -0.086 0.000 2.713 170 N HA -0.145 4.596 4.740 0.003 0.000 0.251 170 N C -0.253 175.233 175.510 -0.040 0.000 1.117 170 N CA 1.483 54.509 53.050 -0.040 0.000 0.770 170 N CB -0.425 38.040 38.487 -0.037 0.000 1.137 170 N HN 0.537 nan 8.380 nan 0.000 0.566 171 K N 0.333 120.702 120.400 -0.051 0.000 2.139 171 K HA 0.642 4.964 4.320 0.003 0.000 0.243 171 K C 0.270 176.850 176.600 -0.032 0.000 0.983 171 K CA -0.397 55.855 56.287 -0.058 0.000 0.890 171 K CB 2.227 34.668 32.500 -0.098 0.000 1.090 171 K HN 0.051 nan 8.250 nan 0.000 0.445 172 S N 0.362 116.029 115.700 -0.056 0.000 2.537 172 S HA 0.358 4.830 4.470 0.003 0.000 0.270 172 S C 0.304 174.876 174.600 -0.048 0.000 1.142 172 S CA -0.666 57.514 58.200 -0.033 0.000 0.870 172 S CB 0.790 63.990 63.200 -0.000 0.000 1.112 172 S HN 0.528 nan 8.310 nan 0.000 0.466 173 L N 2.485 123.699 121.223 -0.016 0.000 2.492 173 L HA 0.182 4.524 4.340 0.003 0.000 0.223 173 L C 1.354 178.354 176.870 0.216 0.000 1.132 173 L CA 0.456 55.337 54.840 0.069 0.000 0.850 173 L CB -0.002 42.068 42.059 0.017 0.000 0.966 173 L HN 0.555 nan 8.230 nan 0.000 0.454 174 S N -0.915 114.874 115.700 0.149 0.000 2.559 174 S HA 0.353 4.825 4.470 0.003 0.000 0.226 174 S C 0.577 175.213 174.600 0.060 0.000 1.000 174 S CA 0.117 58.393 58.200 0.127 0.000 0.948 174 S CB 1.031 64.303 63.200 0.120 0.000 0.870 174 S HN 0.453 nan 8.310 nan 0.000 0.497 175 G N 0.000 108.823 108.800 0.038 0.000 5.446 175 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 175 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 175 G CA 0.000 45.108 45.100 0.013 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925