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 3njb_1_A DATA FIRST_RESID 8 DATA SEQUENCE VDFDNLKTMT YEVTDRVARI TFNRPEKGNA IVADTPLELS ALVERADLDP DATA SEQUENCE DVHVILVSGR GEGFCAGFDX XXXXXXXXXX XXXXPYEGTV LSGKTQALNH DATA SEQUENCE LPDEPWDPMV DYQMMSRFVR GFASLMHCDK PTVVKIHGYC VAGGTDIALH DATA SEQUENCE ADQVIAAADA KIGYPPMRVW GVPAAGLWAH RLGDQRAKRL LFTGDCITGA DATA SEQUENCE QAAEWGLAVE APDPADLDAR TERLVERIAA MPVNQLIMAK LACNTALLNQ DATA SEQUENCE GVATSQMVST VFDGIARHTP EGHAFVATAR EHGFREAVRR RDEPMGDHGR DATA SEQUENCE RASDV 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 175.885 176.094 -0.349 0.000 1.182 8 V CA 0.000 62.185 62.300 -0.192 0.000 1.235 8 V CB 0.000 31.743 31.823 -0.133 0.000 1.184 9 D N 3.526 123.780 120.400 -0.244 0.000 2.441 9 D HA 0.460 5.100 4.640 -0.001 0.000 0.231 9 D C 0.540 176.771 176.300 -0.114 0.000 1.073 9 D CA -0.512 53.344 54.000 -0.241 0.000 0.850 9 D CB 1.118 41.848 40.800 -0.117 0.000 1.062 9 D HN 0.251 nan 8.370 nan 0.000 0.524 10 F N 1.316 121.248 119.950 -0.031 0.000 2.408 10 F HA -0.038 4.489 4.527 -0.001 0.000 0.300 10 F C 1.832 177.632 175.800 -0.000 0.000 1.090 10 F CA 0.463 58.445 58.000 -0.030 0.000 1.427 10 F CB -0.163 38.800 39.000 -0.061 0.000 1.070 10 F HN 0.374 nan 8.300 nan 0.000 0.549 11 D N -1.128 119.353 120.400 0.135 0.000 2.354 11 D HA -0.022 4.618 4.640 -0.001 0.000 0.209 11 D C 0.482 176.818 176.300 0.061 0.000 1.015 11 D CA 0.562 54.616 54.000 0.091 0.000 0.867 11 D CB -0.050 40.785 40.800 0.059 0.000 0.933 11 D HN 0.098 nan 8.370 nan 0.000 0.520 12 N N 0.664 119.392 118.700 0.046 0.000 2.733 12 N HA 0.168 4.908 4.740 -0.001 0.000 0.271 12 N C -1.087 174.447 175.510 0.040 0.000 1.720 12 N CA -0.168 52.902 53.050 0.033 0.000 0.803 12 N CB 0.221 38.712 38.487 0.008 0.000 1.208 12 N HN -0.048 nan 8.380 nan 0.000 0.498 13 L N 1.443 122.710 121.223 0.073 0.000 2.380 13 L HA 0.266 4.606 4.340 -0.001 0.000 0.273 13 L C 1.389 178.298 176.870 0.064 0.000 1.138 13 L CA -0.010 54.880 54.840 0.084 0.000 0.832 13 L CB 1.050 43.185 42.059 0.127 0.000 1.124 13 L HN 0.183 nan 8.230 nan 0.000 0.454 14 K N 0.006 120.439 120.400 0.055 0.000 2.313 14 K HA 0.021 4.340 4.320 -0.001 0.000 0.197 14 K C 1.485 178.113 176.600 0.048 0.000 1.061 14 K CA 0.883 57.194 56.287 0.042 0.000 0.980 14 K CB 0.361 32.877 32.500 0.026 0.000 0.888 14 K HN 0.800 nan 8.250 nan 0.000 0.502 15 T N -1.615 112.976 114.554 0.061 0.000 2.985 15 T HA 0.292 4.641 4.350 -0.001 0.000 0.254 15 T C 0.447 175.208 174.700 0.102 0.000 1.021 15 T CA -0.458 61.673 62.100 0.052 0.000 0.957 15 T CB 0.013 68.892 68.868 0.019 0.000 1.047 15 T HN 0.112 nan 8.240 nan 0.000 0.511 16 M N 0.333 120.015 119.600 0.138 0.000 2.833 16 M HA 0.631 5.110 4.480 -0.001 0.000 0.270 16 M C -1.489 174.904 176.300 0.154 0.000 1.209 16 M CA -1.001 54.413 55.300 0.190 0.000 0.826 16 M CB 1.666 34.444 32.600 0.297 0.000 1.657 16 M HN 0.002 nan 8.290 nan 0.000 0.492 17 T N -1.426 113.211 114.554 0.138 0.000 2.942 17 T HA 0.711 5.060 4.350 -0.001 0.000 0.289 17 T C -1.544 173.252 174.700 0.161 0.000 1.044 17 T CA -0.572 61.604 62.100 0.127 0.000 1.023 17 T CB 2.029 70.941 68.868 0.074 0.000 1.123 17 T HN 0.719 nan 8.240 nan 0.000 0.512 18 Y N 0.161 120.464 120.300 0.006 0.000 2.391 18 Y HA 0.626 5.176 4.550 -0.001 0.000 0.341 18 Y C -0.561 175.317 175.900 -0.036 0.000 0.965 18 Y CA -0.785 57.297 58.100 -0.031 0.000 1.067 18 Y CB 1.688 40.101 38.460 -0.077 0.000 1.199 18 Y HN 1.017 nan 8.280 nan 0.000 0.450 19 E N 4.873 124.779 120.200 -0.491 0.000 2.321 19 E HA 0.519 4.868 4.350 -0.001 0.000 0.281 19 E C -2.181 174.127 176.600 -0.487 0.000 0.910 19 E CA -0.723 55.466 56.400 -0.353 0.000 0.770 19 E CB 1.957 31.558 29.700 -0.165 0.000 1.225 19 E HN 0.494 nan 8.360 nan 0.000 0.417 20 V N 3.312 123.018 119.914 -0.346 0.000 2.370 20 V HA 0.429 4.549 4.120 -0.001 0.000 0.283 20 V C -0.158 175.853 176.094 -0.138 0.000 1.023 20 V CA -0.369 61.780 62.300 -0.251 0.000 0.857 20 V CB 1.395 33.124 31.823 -0.156 0.000 0.985 20 V HN 0.770 nan 8.190 nan 0.000 0.443 21 T N 0.728 115.209 114.554 -0.122 0.000 2.833 21 T HA 0.526 4.875 4.350 -0.001 0.000 0.297 21 T C -0.140 174.515 174.700 -0.075 0.000 1.015 21 T CA -0.542 61.507 62.100 -0.085 0.000 0.963 21 T CB 1.457 70.276 68.868 -0.083 0.000 0.955 21 T HN 0.677 nan 8.240 nan 0.000 0.449 22 D N 3.006 123.369 120.400 -0.061 0.000 4.454 22 D HA -0.220 4.419 4.640 -0.001 0.000 0.140 22 D C 0.959 177.220 176.300 -0.064 0.000 0.720 22 D CA 1.347 55.309 54.000 -0.063 0.000 1.158 22 D CB -0.527 40.230 40.800 -0.072 0.000 0.598 22 D HN 0.743 nan 8.370 nan 0.000 0.553 23 R N 0.125 120.571 120.500 -0.090 0.000 2.509 23 R HA 0.387 4.726 4.340 -0.001 0.000 0.300 23 R C -0.408 175.874 176.300 -0.030 0.000 0.985 23 R CA -0.055 56.003 56.100 -0.071 0.000 1.092 23 R CB 1.232 31.370 30.300 -0.271 0.000 1.237 23 R HN 0.008 nan 8.270 nan 0.000 0.546 24 V N 1.456 121.334 119.914 -0.060 0.000 2.370 24 V HA 0.467 4.587 4.120 -0.001 0.000 0.283 24 V C 0.092 176.117 176.094 -0.115 0.000 1.023 24 V CA -1.055 61.205 62.300 -0.066 0.000 0.857 24 V CB 1.411 33.189 31.823 -0.075 0.000 0.985 24 V HN 0.175 nan 8.190 nan 0.000 0.443 25 A N 6.184 128.935 122.820 -0.115 0.000 2.279 25 A HA 0.593 4.913 4.320 -0.001 0.000 0.306 25 A C 0.288 177.737 177.584 -0.225 0.000 1.300 25 A CA -0.482 51.408 52.037 -0.245 0.000 0.925 25 A CB 0.046 18.968 19.000 -0.130 0.000 1.152 25 A HN 0.846 nan 8.150 nan 0.000 0.544 26 R N 2.648 122.966 120.500 -0.304 0.000 2.198 26 R HA 0.450 4.790 4.340 -0.001 0.000 0.339 26 R C -1.061 175.135 176.300 -0.173 0.000 1.020 26 R CA -0.046 55.937 56.100 -0.194 0.000 0.864 26 R CB 1.030 31.230 30.300 -0.167 0.000 1.105 26 R HN 0.672 nan 8.270 nan 0.000 0.463 27 I N 2.789 123.312 120.570 -0.078 0.000 2.330 27 I HA 0.226 4.395 4.170 -0.001 0.000 0.289 27 I C -0.247 175.809 176.117 -0.100 0.000 1.001 27 I CA -0.272 61.029 61.300 0.002 0.000 1.193 27 I CB 1.917 39.974 38.000 0.094 0.000 1.345 27 I HN 0.481 nan 8.210 nan 0.000 0.461 28 T N 6.069 120.586 114.554 -0.061 0.000 2.847 28 T HA 0.436 4.786 4.350 -0.001 0.000 0.291 28 T C -0.201 174.506 174.700 0.012 0.000 0.998 28 T CA -0.529 61.495 62.100 -0.128 0.000 0.967 28 T CB 0.451 69.277 68.868 -0.070 0.000 0.954 28 T HN 0.026 nan 8.240 nan 0.000 0.441 29 F N 2.705 122.629 119.950 -0.043 0.000 2.602 29 F HA 0.227 4.754 4.527 -0.001 0.000 0.367 29 F C 1.395 177.176 175.800 -0.030 0.000 1.126 29 F CA -0.689 57.271 58.000 -0.066 0.000 1.321 29 F CB 0.140 39.038 39.000 -0.170 0.000 1.094 29 F HN 0.491 nan 8.300 nan 0.000 0.594 30 N N 1.662 120.473 118.700 0.186 0.000 2.517 30 N HA 0.176 4.916 4.740 -0.001 0.000 0.285 30 N C -0.561 174.993 175.510 0.073 0.000 1.528 30 N CA -0.123 52.991 53.050 0.106 0.000 0.892 30 N CB 0.142 38.683 38.487 0.091 0.000 1.356 30 N HN 0.491 nan 8.380 nan 0.000 0.495 31 R N 0.370 120.909 120.500 0.064 0.000 2.886 31 R HA 0.271 4.611 4.340 -0.001 0.000 0.306 31 R C -1.807 174.523 176.300 0.049 0.000 1.300 31 R CA -1.224 54.899 56.100 0.038 0.000 1.441 31 R CB 1.085 31.388 30.300 0.005 0.000 1.328 31 R HN 0.154 nan 8.270 nan 0.000 0.629 32 P HA -0.235 nan 4.420 nan 0.000 0.218 32 P C 1.019 178.368 177.300 0.082 0.000 1.149 32 P CA 1.305 64.456 63.100 0.084 0.000 0.817 32 P CB 0.328 32.076 31.700 0.081 0.000 0.785 33 E N 1.025 121.260 120.200 0.059 0.000 2.267 33 E HA -0.179 4.170 4.350 -0.001 0.000 0.197 33 E C 0.977 177.604 176.600 0.044 0.000 0.998 33 E CA 1.208 57.637 56.400 0.049 0.000 0.830 33 E CB -0.588 29.134 29.700 0.035 0.000 0.751 33 E HN 0.219 nan 8.360 nan 0.000 0.491 34 K N -0.011 120.413 120.400 0.040 0.000 2.455 34 K HA 0.201 4.521 4.320 -0.001 0.000 0.206 34 K C 0.683 177.306 176.600 0.038 0.000 1.027 34 K CA 0.295 56.596 56.287 0.024 0.000 1.113 34 K CB 0.795 33.294 32.500 -0.001 0.000 0.850 34 K HN 0.274 nan 8.250 nan 0.000 0.503 35 G N 3.104 111.962 108.800 0.096 0.000 2.225 35 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.267 35 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.267 35 G C 0.041 175.018 174.900 0.128 0.000 1.024 35 G CA 0.365 45.580 45.100 0.191 0.000 0.784 35 G HN 0.419 nan 8.290 nan 0.000 0.507 36 N N -2.241 116.483 118.700 0.040 0.000 2.721 36 N HA -0.216 4.524 4.740 -0.001 0.000 0.249 36 N C 0.880 176.274 175.510 -0.194 0.000 1.072 36 N CA 1.471 54.474 53.050 -0.079 0.000 0.710 36 N CB -1.510 36.943 38.487 -0.058 0.000 0.993 36 N HN 1.914 nan 8.380 nan 0.000 0.547 37 A N 0.171 122.923 122.820 -0.112 0.000 2.520 37 A HA 0.318 4.638 4.320 -0.001 0.000 0.235 37 A C 0.930 178.398 177.584 -0.192 0.000 1.065 37 A CA -0.020 51.934 52.037 -0.138 0.000 0.764 37 A CB 0.250 19.199 19.000 -0.084 0.000 1.002 37 A HN 0.343 nan 8.150 nan 0.000 0.502 38 I N 2.492 122.906 120.570 -0.260 0.000 2.452 38 I HA 0.275 4.445 4.170 -0.001 0.000 0.287 38 I C 0.453 176.552 176.117 -0.031 0.000 1.079 38 I CA 0.012 61.159 61.300 -0.255 0.000 1.387 38 I CB 0.508 38.128 38.000 -0.633 0.000 1.404 38 I HN 0.560 nan 8.210 nan 0.000 0.522 39 V N 3.240 123.214 119.914 0.101 0.000 3.181 39 V HA 0.667 4.787 4.120 -0.001 0.000 0.314 39 V C 1.004 177.335 176.094 0.395 0.000 1.173 39 V CA -0.306 62.125 62.300 0.218 0.000 1.052 39 V CB 1.266 33.155 31.823 0.110 0.000 1.123 39 V HN 0.734 nan 8.190 nan 0.000 0.454 40 A N -0.433 122.598 122.820 0.352 0.000 1.948 40 A HA -0.178 4.141 4.320 -0.001 0.000 0.220 40 A C 1.607 179.253 177.584 0.104 0.000 1.177 40 A CA 2.341 54.532 52.037 0.257 0.000 0.636 40 A CB -0.933 18.214 19.000 0.245 0.000 0.815 40 A HN 0.978 nan 8.150 nan 0.000 0.449 41 D N -0.966 119.492 120.400 0.097 0.000 2.317 41 D HA -0.043 4.597 4.640 -0.001 0.000 0.211 41 D C 1.875 178.219 176.300 0.074 0.000 0.966 41 D CA 1.343 55.374 54.000 0.051 0.000 0.876 41 D CB -0.386 40.433 40.800 0.032 0.000 0.927 41 D HN 0.429 nan 8.370 nan 0.000 0.519 42 T N 1.674 116.301 114.554 0.122 0.000 2.652 42 T HA -0.114 4.235 4.350 -0.001 0.000 0.267 42 T C -0.791 174.022 174.700 0.188 0.000 1.039 42 T CA 1.401 63.579 62.100 0.129 0.000 1.153 42 T CB -1.109 67.829 68.868 0.116 0.000 0.863 42 T HN 0.262 nan 8.240 nan 0.000 0.428 43 P HA 0.034 nan 4.420 nan 0.000 0.219 43 P C 1.585 178.917 177.300 0.053 0.000 1.150 43 P CA 0.930 64.100 63.100 0.117 0.000 0.814 43 P CB -0.252 31.350 31.700 -0.164 0.000 0.787 44 L N -0.152 121.082 121.223 0.017 0.000 2.027 44 L HA -0.109 4.231 4.340 -0.001 0.000 0.206 44 L C 2.692 179.600 176.870 0.063 0.000 1.074 44 L CA 1.563 56.413 54.840 0.017 0.000 0.745 44 L CB -1.062 40.994 42.059 -0.005 0.000 0.898 44 L HN -0.037 nan 8.230 nan 0.000 0.433 45 E N 0.113 120.366 120.200 0.088 0.000 2.072 45 E HA -0.233 4.116 4.350 -0.001 0.000 0.191 45 E C 2.126 178.819 176.600 0.155 0.000 0.985 45 E CA 0.933 57.408 56.400 0.125 0.000 0.801 45 E CB -0.136 29.640 29.700 0.127 0.000 0.750 45 E HN 0.229 nan 8.360 nan 0.000 0.452 46 L N 0.980 122.307 121.223 0.174 0.000 2.017 46 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 46 L C 2.456 179.422 176.870 0.160 0.000 1.073 46 L CA 1.969 56.932 54.840 0.205 0.000 0.745 46 L CB -0.706 41.516 42.059 0.272 0.000 0.894 46 L HN -0.004 nan 8.230 nan 0.000 0.432 47 S N -0.931 114.847 115.700 0.130 0.000 2.368 47 S HA -0.164 4.306 4.470 -0.001 0.000 0.225 47 S C 2.140 176.794 174.600 0.089 0.000 1.030 47 S CA 1.234 59.490 58.200 0.094 0.000 0.999 47 S CB -0.481 62.753 63.200 0.057 0.000 0.844 47 S HN 0.631 nan 8.310 nan 0.000 0.459 48 A N 1.363 124.247 122.820 0.107 0.000 1.902 48 A HA 0.086 4.406 4.320 -0.001 0.000 0.217 48 A C 2.241 179.892 177.584 0.111 0.000 1.181 48 A CA 1.418 53.547 52.037 0.152 0.000 0.623 48 A CB -0.756 18.378 19.000 0.223 0.000 0.818 48 A HN 0.584 nan 8.150 nan 0.000 0.443 49 L N -0.684 120.574 121.223 0.059 0.000 2.109 49 L HA -0.112 4.228 4.340 -0.001 0.000 0.207 49 L C 2.489 179.347 176.870 -0.020 0.000 1.086 49 L CA 0.709 55.477 54.840 -0.119 0.000 0.760 49 L CB -0.494 41.574 42.059 0.014 0.000 0.910 49 L HN 0.232 nan 8.230 nan 0.000 0.437 50 V N 0.102 120.059 119.914 0.072 0.000 2.295 50 V HA -0.284 3.835 4.120 -0.001 0.000 0.246 50 V C 2.527 178.653 176.094 0.054 0.000 1.049 50 V CA 2.039 64.391 62.300 0.086 0.000 1.024 50 V CB -0.376 31.504 31.823 0.095 0.000 0.648 50 V HN 0.446 nan 8.190 nan 0.000 0.447 51 E N 0.685 120.909 120.200 0.041 0.000 2.085 51 E HA -0.261 4.088 4.350 -0.001 0.000 0.194 51 E C 2.342 178.943 176.600 0.003 0.000 0.994 51 E CA 1.769 58.188 56.400 0.032 0.000 0.801 51 E CB -0.364 29.364 29.700 0.046 0.000 0.743 51 E HN 0.447 nan 8.360 nan 0.000 0.453 52 R N -0.265 120.197 120.500 -0.064 0.000 2.096 52 R HA -0.184 4.155 4.340 -0.001 0.000 0.240 52 R C 2.202 178.465 176.300 -0.062 0.000 1.139 52 R CA 1.639 57.639 56.100 -0.167 0.000 0.952 52 R CB -0.475 29.475 30.300 -0.583 0.000 0.854 52 R HN 0.276 nan 8.270 nan 0.000 0.436 53 A N 0.935 123.770 122.820 0.024 0.000 1.877 53 A HA -0.186 4.133 4.320 -0.001 0.000 0.216 53 A C 1.766 179.390 177.584 0.068 0.000 1.186 53 A CA 1.836 53.953 52.037 0.134 0.000 0.620 53 A CB -0.666 18.449 19.000 0.191 0.000 0.822 53 A HN 0.386 nan 8.150 nan 0.000 0.443 54 D N -0.114 120.313 120.400 0.046 0.000 2.158 54 D HA -0.134 4.506 4.640 -0.001 0.000 0.197 54 D C 1.705 178.015 176.300 0.017 0.000 0.995 54 D CA 1.121 55.138 54.000 0.029 0.000 0.846 54 D CB -0.187 40.630 40.800 0.029 0.000 0.941 54 D HN 0.450 nan 8.370 nan 0.000 0.456 55 L N -0.174 121.059 121.223 0.016 0.000 2.509 55 L HA 0.030 4.369 4.340 -0.001 0.000 0.222 55 L C 0.612 177.490 176.870 0.013 0.000 1.123 55 L CA -0.014 54.833 54.840 0.012 0.000 0.856 55 L CB 0.142 42.208 42.059 0.013 0.000 0.985 55 L HN -0.116 nan 8.230 nan 0.000 0.456 56 D N 1.457 121.871 120.400 0.024 0.000 2.336 56 D HA 0.079 4.718 4.640 -0.001 0.000 0.249 56 D C -1.500 174.816 176.300 0.026 0.000 1.213 56 D CA -2.146 51.874 54.000 0.033 0.000 0.870 56 D CB 1.511 42.349 40.800 0.062 0.000 1.076 56 D HN -0.043 nan 8.370 nan 0.000 0.483 57 P HA -0.051 nan 4.420 nan 0.000 0.230 57 P C 0.277 177.599 177.300 0.037 0.000 1.158 57 P CA 0.519 63.620 63.100 0.002 0.000 0.769 57 P CB 0.550 32.252 31.700 0.004 0.000 0.807 58 D N -0.462 119.979 120.400 0.068 0.000 2.355 58 D HA 0.037 4.677 4.640 -0.001 0.000 0.218 58 D C 0.497 176.901 176.300 0.173 0.000 1.004 58 D CA 0.359 54.428 54.000 0.115 0.000 0.880 58 D CB 0.360 41.200 40.800 0.067 0.000 0.911 58 D HN 0.084 nan 8.370 nan 0.000 0.528 59 V N 1.070 121.067 119.914 0.139 0.000 2.439 59 V HA 0.136 4.256 4.120 -0.001 0.000 0.282 59 V C 0.984 177.186 176.094 0.179 0.000 1.039 59 V CA -0.377 62.012 62.300 0.149 0.000 0.913 59 V CB 1.743 33.618 31.823 0.086 0.000 0.983 59 V HN 0.198 nan 8.190 nan 0.000 0.460 60 H N 2.807 121.875 119.070 -0.005 0.000 2.855 60 H HA 0.422 4.978 4.556 -0.001 0.000 0.259 60 H C -0.013 175.313 175.328 -0.003 0.000 0.972 60 H CA 0.373 56.420 56.048 -0.003 0.000 1.213 60 H CB 2.001 31.759 29.762 -0.007 0.000 1.451 60 H HN 0.394 nan 8.280 nan 0.000 0.484 61 V N 1.262 121.246 119.914 0.116 0.000 3.048 61 V HA 0.345 4.465 4.120 -0.001 0.000 0.303 61 V C -1.681 174.429 176.094 0.027 0.000 1.214 61 V CA -0.733 61.601 62.300 0.056 0.000 0.984 61 V CB 2.902 34.749 31.823 0.039 0.000 1.054 61 V HN 0.061 nan 8.190 nan 0.000 0.430 62 I N 5.949 126.532 120.570 0.021 0.000 2.406 62 I HA 0.505 4.674 4.170 -0.001 0.000 0.290 62 I C -1.081 175.035 176.117 -0.002 0.000 0.999 62 I CA -0.680 60.629 61.300 0.015 0.000 1.124 62 I CB 1.762 39.791 38.000 0.047 0.000 1.289 62 I HN 0.460 nan 8.210 nan 0.000 0.441 63 L N 8.726 129.933 121.223 -0.027 0.000 2.319 63 L HA 0.587 4.927 4.340 -0.001 0.000 0.281 63 L C -0.909 175.932 176.870 -0.048 0.000 1.005 63 L CA -0.387 54.430 54.840 -0.038 0.000 0.828 63 L CB 1.472 43.497 42.059 -0.055 0.000 1.227 63 L HN 0.288 nan 8.230 nan 0.000 0.415 64 V N 4.709 124.604 119.914 -0.033 0.000 2.435 64 V HA 0.861 4.980 4.120 -0.001 0.000 0.290 64 V C 0.044 176.113 176.094 -0.042 0.000 1.030 64 V CA 0.046 62.307 62.300 -0.065 0.000 0.881 64 V CB 1.345 33.181 31.823 0.022 0.000 0.983 64 V HN 0.979 nan 8.190 nan 0.000 0.445 65 S N 3.064 118.641 115.700 -0.206 0.000 2.656 65 S HA 0.906 5.376 4.470 -0.001 0.000 0.273 65 S C -0.440 173.913 174.600 -0.412 0.000 1.168 65 S CA -0.314 57.839 58.200 -0.078 0.000 0.817 65 S CB 1.924 65.111 63.200 -0.022 0.000 1.146 65 S HN 1.107 nan 8.310 nan 0.000 0.475 66 G N 0.047 108.789 108.800 -0.098 0.000 2.482 66 G HA2 0.640 4.600 3.960 -0.001 0.000 0.317 66 G HA3 0.640 4.600 3.960 -0.001 0.000 0.317 66 G C -0.857 174.119 174.900 0.128 0.000 1.241 66 G CA -1.036 44.042 45.100 -0.036 0.000 0.967 66 G HN 0.742 nan 8.290 nan 0.000 0.482 67 R N -0.142 120.419 120.500 0.102 0.000 2.583 67 R HA 0.647 4.986 4.340 -0.001 0.000 0.268 67 R C 1.071 177.454 176.300 0.139 0.000 1.101 67 R CA 1.012 57.170 56.100 0.097 0.000 1.180 67 R CB 0.796 31.134 30.300 0.064 0.000 1.128 67 R HN 1.196 nan 8.270 nan 0.000 0.568 68 G N 0.587 109.462 108.800 0.126 0.000 2.499 68 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.232 68 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.232 68 G C 0.194 175.218 174.900 0.207 0.000 1.251 68 G CA -0.195 44.985 45.100 0.134 0.000 0.917 68 G HN 0.551 nan 8.290 nan 0.000 0.580 69 E N 1.306 121.586 120.200 0.134 0.000 2.435 69 E HA 0.319 4.669 4.350 -0.001 0.000 0.195 69 E C 1.206 177.581 176.600 -0.376 0.000 1.029 69 E CA 1.282 57.731 56.400 0.082 0.000 0.865 69 E CB 0.414 30.221 29.700 0.177 0.000 0.833 69 E HN 1.243 nan 8.360 nan 0.000 0.510 70 G N -0.715 107.617 108.800 -0.780 0.000 2.623 70 G HA2 0.239 4.198 3.960 -0.001 0.000 0.290 70 G HA3 0.239 4.198 3.960 -0.001 0.000 0.290 70 G C -0.379 174.038 174.900 -0.805 0.000 1.437 70 G CA -0.704 43.445 45.100 -1.584 0.000 0.798 70 G HN -0.008 nan 8.290 nan 0.000 0.488 71 F N 0.009 119.557 119.950 -0.669 0.000 2.031 71 F HA 0.271 4.798 4.527 -0.001 0.000 0.295 71 F C 1.010 176.882 175.800 0.120 0.000 1.133 71 F CA 1.368 59.284 58.000 -0.140 0.000 1.188 71 F CB 0.162 39.119 39.000 -0.070 0.000 0.974 71 F HN 0.636 nan 8.300 nan 0.000 0.473 72 C N -0.045 119.352 119.300 0.161 0.000 3.094 72 C HA 0.624 5.084 4.460 -0.001 0.000 0.414 72 C C 0.725 175.915 174.990 0.334 0.000 0.993 72 C CA -0.480 58.609 59.018 0.118 0.000 1.217 72 C CB 0.334 28.006 27.740 -0.113 0.000 1.603 72 C HN 0.624 nan 8.230 nan 0.000 0.564 73 A N 3.384 126.350 122.820 0.243 0.000 2.251 73 A HA 0.639 4.959 4.320 -0.001 0.000 0.209 73 A C 1.320 178.944 177.584 0.066 0.000 1.187 73 A CA 1.473 53.566 52.037 0.093 0.000 0.823 73 A CB -0.703 18.254 19.000 -0.072 0.000 0.846 73 A HN 2.709 nan 8.150 nan 0.000 0.486 74 G N -1.371 107.439 108.800 0.015 0.000 2.447 74 G HA2 -0.013 3.947 3.960 -0.001 0.000 0.220 74 G HA3 -0.013 3.947 3.960 -0.001 0.000 0.220 74 G C -0.477 174.375 174.900 -0.078 0.000 1.261 74 G CA -0.606 44.494 45.100 0.000 0.000 1.000 74 G HN 0.322 nan 8.290 nan 0.000 0.515 75 F N 2.614 122.587 119.950 0.037 0.000 2.484 75 F HA 0.475 5.002 4.527 -0.001 0.000 0.360 75 F C 1.566 177.307 175.800 -0.099 0.000 1.101 75 F CA 1.184 59.172 58.000 -0.021 0.000 1.251 75 F CB 0.193 39.191 39.000 -0.005 0.000 1.132 75 F HN 0.936 nan 8.300 nan 0.000 0.570 93 Y N 0.593 120.888 120.300 -0.007 0.000 2.468 93 Y HA 0.483 5.033 4.550 -0.001 0.000 0.268 93 Y C 1.436 177.339 175.900 0.005 0.000 1.177 93 Y CA -0.148 57.950 58.100 -0.004 0.000 1.265 93 Y CB -0.174 38.285 38.460 -0.002 0.000 1.103 93 Y HN 0.562 nan 8.280 nan 0.000 0.522 94 E N 0.450 120.729 120.200 0.131 0.000 2.452 94 E HA 0.359 4.709 4.350 -0.001 0.000 0.261 94 E C 1.548 178.193 176.600 0.075 0.000 0.987 94 E CA 0.474 56.925 56.400 0.086 0.000 0.926 94 E CB -0.559 29.170 29.700 0.048 0.000 0.934 94 E HN 0.709 nan 8.360 nan 0.000 0.452 95 G N 1.738 110.576 108.800 0.062 0.000 2.166 95 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.260 95 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.260 95 G C 0.749 175.678 174.900 0.048 0.000 0.986 95 G CA 1.686 46.815 45.100 0.048 0.000 0.683 95 G HN 1.885 nan 8.290 nan 0.000 0.527 96 T N -3.986 110.605 114.554 0.062 0.000 2.949 96 T HA 0.632 4.981 4.350 -0.001 0.000 0.287 96 T C 1.284 175.991 174.700 0.012 0.000 1.034 96 T CA 0.299 62.421 62.100 0.037 0.000 1.018 96 T CB 2.013 70.908 68.868 0.046 0.000 1.135 96 T HN 0.936 nan 8.240 nan 0.000 0.532 97 V N 1.039 120.944 119.914 -0.015 0.000 2.688 97 V HA 0.005 4.124 4.120 -0.001 0.000 0.256 97 V C 1.890 177.955 176.094 -0.047 0.000 1.084 97 V CA 1.596 63.886 62.300 -0.017 0.000 1.103 97 V CB -0.963 30.848 31.823 -0.020 0.000 0.688 97 V HN 0.780 nan 8.190 nan 0.000 0.480 98 L N 0.797 121.935 121.223 -0.141 0.000 2.591 98 L HA 0.149 4.489 4.340 -0.001 0.000 0.228 98 L C 1.334 178.146 176.870 -0.097 0.000 1.133 98 L CA 0.387 55.068 54.840 -0.265 0.000 0.880 98 L CB -0.521 41.048 42.059 -0.816 0.000 1.033 98 L HN 0.489 nan 8.230 nan 0.000 0.450 99 S N -0.147 115.575 115.700 0.036 0.000 2.566 99 S HA 0.056 4.525 4.470 -0.001 0.000 0.280 99 S C 1.527 176.194 174.600 0.111 0.000 1.343 99 S CA -0.013 58.260 58.200 0.122 0.000 1.036 99 S CB 1.387 64.648 63.200 0.102 0.000 0.866 99 S HN 0.282 nan 8.310 nan 0.000 0.526 100 G N 1.857 110.733 108.800 0.128 0.000 2.418 100 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.217 100 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.217 100 G C 1.607 176.564 174.900 0.095 0.000 1.158 100 G CA 1.087 46.253 45.100 0.109 0.000 0.771 100 G HN 1.064 nan 8.290 nan 0.000 0.545 101 K N 0.087 120.539 120.400 0.086 0.000 2.026 101 K HA -0.048 4.272 4.320 -0.001 0.000 0.208 101 K C 2.526 179.181 176.600 0.093 0.000 1.048 101 K CA 2.143 58.478 56.287 0.080 0.000 0.929 101 K CB -1.527 31.013 32.500 0.067 0.000 0.713 101 K HN 0.307 nan 8.250 nan 0.000 0.439 102 T N 0.709 115.318 114.554 0.091 0.000 2.746 102 T HA -0.139 4.210 4.350 -0.001 0.000 0.267 102 T C 2.149 176.930 174.700 0.136 0.000 1.039 102 T CA 1.253 63.411 62.100 0.096 0.000 1.142 102 T CB -0.105 68.807 68.868 0.073 0.000 0.866 102 T HN 0.462 nan 8.240 nan 0.000 0.444 103 Q N 0.540 120.427 119.800 0.146 0.000 2.123 103 Q HA 0.118 4.458 4.340 -0.001 0.000 0.199 103 Q C 2.664 178.840 176.000 0.292 0.000 0.966 103 Q CA 1.321 57.254 55.803 0.217 0.000 0.845 103 Q CB -0.562 28.281 28.738 0.174 0.000 0.907 103 Q HN 0.561 nan 8.270 nan 0.000 0.439 104 A N 1.186 124.118 122.820 0.187 0.000 1.897 104 A HA -0.054 4.266 4.320 -0.001 0.000 0.215 104 A C 2.581 180.291 177.584 0.209 0.000 1.181 104 A CA 1.778 53.919 52.037 0.174 0.000 0.620 104 A CB -1.235 17.826 19.000 0.102 0.000 0.821 104 A HN 0.334 nan 8.150 nan 0.000 0.443 105 L N -0.140 121.186 121.223 0.171 0.000 2.129 105 L HA -0.170 4.170 4.340 -0.001 0.000 0.212 105 L C 2.142 179.138 176.870 0.210 0.000 1.087 105 L CA 3.036 57.973 54.840 0.161 0.000 0.757 105 L CB -2.000 40.133 42.059 0.123 0.000 0.896 105 L HN 0.622 nan 8.230 nan 0.000 0.434 106 N N -1.965 116.890 118.700 0.259 0.000 2.521 106 N HA -0.055 4.685 4.740 -0.001 0.000 0.188 106 N C 1.176 176.865 175.510 0.298 0.000 1.146 106 N CA 0.604 53.821 53.050 0.277 0.000 0.893 106 N CB -0.395 38.244 38.487 0.253 0.000 0.975 106 N HN 0.839 nan 8.380 nan 0.000 0.451 107 H N -1.414 117.821 119.070 0.276 0.000 2.784 107 H HA 0.340 4.895 4.556 -0.001 0.000 0.273 107 H C -0.302 175.161 175.328 0.225 0.000 1.112 107 H CA -0.359 55.817 56.048 0.212 0.000 1.162 107 H CB 0.415 30.229 29.762 0.087 0.000 1.586 107 H HN 0.049 nan 8.280 nan 0.000 0.548 108 L N 2.683 124.069 121.223 0.270 0.000 2.453 108 L HA 0.091 4.430 4.340 -0.001 0.000 0.272 108 L C -0.933 175.996 176.870 0.099 0.000 1.182 108 L CA -1.198 53.740 54.840 0.163 0.000 0.858 108 L CB 0.968 43.102 42.059 0.125 0.000 1.120 108 L HN 0.154 nan 8.230 nan 0.000 0.474 109 P HA -0.050 nan 4.420 nan 0.000 0.221 109 P C 0.198 177.408 177.300 -0.151 0.000 1.155 109 P CA 0.812 63.637 63.100 -0.458 0.000 0.812 109 P CB 0.348 31.616 31.700 -0.720 0.000 0.801 110 D N 0.302 120.667 120.400 -0.058 0.000 2.561 110 D HA 0.198 4.838 4.640 -0.001 0.000 0.232 110 D C 0.142 176.462 176.300 0.033 0.000 1.198 110 D CA 0.312 54.305 54.000 -0.012 0.000 0.826 110 D CB 0.521 41.311 40.800 -0.016 0.000 0.992 110 D HN 0.325 nan 8.370 nan 0.000 0.490 111 E N 0.361 120.603 120.200 0.069 0.000 2.383 111 E HA 0.344 4.694 4.350 -0.001 0.000 0.275 111 E C -2.585 174.104 176.600 0.147 0.000 0.918 111 E CA -2.092 54.362 56.400 0.091 0.000 0.764 111 E CB 2.373 32.127 29.700 0.090 0.000 1.252 111 E HN -0.182 nan 8.360 nan 0.000 0.449 112 P HA -0.006 nan 4.420 nan 0.000 0.263 112 P C -0.739 176.663 177.300 0.170 0.000 1.195 112 P CA -0.043 63.132 63.100 0.125 0.000 0.762 112 P CB 0.143 31.860 31.700 0.029 0.000 0.799 113 W N 2.282 123.582 121.300 -0.000 0.000 2.298 113 W HA 0.484 5.144 4.660 -0.000 0.000 0.358 113 W C -0.699 175.765 176.519 -0.091 0.000 1.241 113 W CA -0.678 56.638 57.345 -0.049 0.000 1.385 113 W CB 0.350 29.745 29.460 -0.109 0.000 1.225 113 W HN 0.222 nan 8.180 nan 0.000 0.654 114 D N 1.748 122.095 120.400 -0.089 0.000 2.461 114 D HA 0.290 4.930 4.640 -0.001 0.000 0.240 114 D C -1.872 174.250 176.300 -0.297 0.000 1.094 114 D CA -2.320 51.530 54.000 -0.250 0.000 0.868 114 D CB 2.001 42.757 40.800 -0.074 0.000 1.062 114 D HN -0.118 nan 8.370 nan 0.000 0.530 115 P HA -0.042 nan 4.420 nan 0.000 0.222 115 P C 1.576 178.833 177.300 -0.073 0.000 1.147 115 P CA 0.716 63.542 63.100 -0.457 0.000 0.790 115 P CB 0.276 31.588 31.700 -0.647 0.000 0.780 116 M N -1.571 117.974 119.600 -0.091 0.000 2.288 116 M HA -0.032 4.448 4.480 -0.001 0.000 0.266 116 M C 1.929 178.282 176.300 0.089 0.000 1.072 116 M CA 1.052 56.364 55.300 0.020 0.000 1.132 116 M CB -1.366 31.210 32.600 -0.040 0.000 1.386 116 M HN -0.162 nan 8.290 nan 0.000 0.432 117 V N 0.803 120.747 119.914 0.049 0.000 2.343 117 V HA -0.282 3.838 4.120 -0.001 0.000 0.247 117 V C 2.256 178.417 176.094 0.111 0.000 1.051 117 V CA 1.992 64.335 62.300 0.071 0.000 1.036 117 V CB -0.659 31.205 31.823 0.068 0.000 0.654 117 V HN 0.475 nan 8.190 nan 0.000 0.451 118 D N -1.138 119.354 120.400 0.154 0.000 2.097 118 D HA -0.233 4.407 4.640 -0.001 0.000 0.197 118 D C 2.080 178.475 176.300 0.157 0.000 0.984 118 D CA 1.530 55.645 54.000 0.191 0.000 0.826 118 D CB 0.017 40.978 40.800 0.270 0.000 0.973 118 D HN 0.536 nan 8.370 nan 0.000 0.460 119 Y N 1.687 122.023 120.300 0.060 0.000 2.165 119 Y HA -0.221 4.329 4.550 -0.001 0.000 0.286 119 Y C 2.507 178.419 175.900 0.019 0.000 1.155 119 Y CA 1.896 60.015 58.100 0.033 0.000 1.164 119 Y CB -0.275 38.185 38.460 0.000 0.000 0.978 119 Y HN 0.028 nan 8.280 nan 0.000 0.513 120 Q N -0.738 119.074 119.800 0.021 0.000 2.124 120 Q HA -0.231 4.109 4.340 -0.001 0.000 0.202 120 Q C 2.343 178.246 176.000 -0.161 0.000 0.977 120 Q CA 1.656 57.406 55.803 -0.089 0.000 0.850 120 Q CB -0.227 28.512 28.738 0.002 0.000 0.901 120 Q HN 0.545 nan 8.270 nan 0.000 0.429 121 M N 0.072 119.623 119.600 -0.081 0.000 2.098 121 M HA -0.119 4.361 4.480 -0.001 0.000 0.262 121 M C 2.043 178.347 176.300 0.006 0.000 1.072 121 M CA 1.532 56.801 55.300 -0.052 0.000 1.133 121 M CB -0.261 32.370 32.600 0.051 0.000 1.344 121 M HN 0.261 nan 8.290 nan 0.000 0.414 122 M N 0.886 120.493 119.600 0.011 0.000 2.200 122 M HA -0.084 4.396 4.480 -0.001 0.000 0.265 122 M C 2.292 178.571 176.300 -0.033 0.000 1.066 122 M CA 2.158 57.501 55.300 0.072 0.000 1.127 122 M CB -0.825 31.774 32.600 -0.002 0.000 1.379 122 M HN 0.506 nan 8.290 nan 0.000 0.420 123 S N -0.274 115.238 115.700 -0.313 0.000 2.419 123 S HA -0.160 4.310 4.470 -0.001 0.000 0.233 123 S C 2.019 176.477 174.600 -0.236 0.000 1.016 123 S CA 1.153 59.120 58.200 -0.388 0.000 0.974 123 S CB -0.648 62.009 63.200 -0.906 0.000 0.786 123 S HN 0.633 nan 8.310 nan 0.000 0.492 124 R N -0.586 119.775 120.500 -0.232 0.000 2.153 124 R HA 0.210 4.549 4.340 -0.001 0.000 0.218 124 R C 1.758 177.867 176.300 -0.319 0.000 1.072 124 R CA 0.997 56.945 56.100 -0.253 0.000 0.990 124 R CB -0.405 29.727 30.300 -0.279 0.000 0.889 124 R HN 0.418 nan 8.270 nan 0.000 0.452 125 F N 0.343 120.137 119.950 -0.261 0.000 2.075 125 F HA -0.218 4.309 4.527 -0.001 0.000 0.297 125 F C 2.363 177.632 175.800 -0.886 0.000 1.113 125 F CA 1.280 58.986 58.000 -0.490 0.000 1.218 125 F CB -0.557 38.344 39.000 -0.164 0.000 0.984 125 F HN -0.247 nan 8.300 nan 0.000 0.472 126 V N 0.029 119.804 119.914 -0.232 0.000 2.407 126 V HA -0.274 3.845 4.120 -0.001 0.000 0.248 126 V C 2.463 178.482 176.094 -0.124 0.000 1.055 126 V CA 1.944 64.186 62.300 -0.097 0.000 1.049 126 V CB -0.698 31.200 31.823 0.125 0.000 0.662 126 V HN 0.257 nan 8.190 nan 0.000 0.455 127 R N 0.408 120.823 120.500 -0.141 0.000 2.081 127 R HA -0.144 4.196 4.340 -0.001 0.000 0.235 127 R C 2.353 178.593 176.300 -0.101 0.000 1.131 127 R CA 1.834 57.876 56.100 -0.096 0.000 0.960 127 R CB -0.741 29.497 30.300 -0.102 0.000 0.856 127 R HN 0.524 nan 8.270 nan 0.000 0.436 128 G N 0.284 108.982 108.800 -0.170 0.000 2.418 128 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.217 128 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.217 128 G C 1.068 176.021 174.900 0.089 0.000 1.158 128 G CA 0.569 45.627 45.100 -0.070 0.000 0.771 128 G HN 0.265 nan 8.290 nan 0.000 0.545 129 F N 1.782 121.732 119.950 -0.001 0.000 2.216 129 F HA 0.125 4.652 4.527 -0.001 0.000 0.300 129 F C 2.935 178.489 175.800 -0.409 0.000 1.085 129 F CA 0.027 57.992 58.000 -0.059 0.000 1.326 129 F CB -1.072 37.977 39.000 0.080 0.000 1.027 129 F HN 0.252 nan 8.300 nan 0.000 0.497 130 A N -0.024 122.548 122.820 -0.414 0.000 2.216 130 A HA -0.086 4.234 4.320 -0.001 0.000 0.214 130 A C 2.304 179.825 177.584 -0.104 0.000 1.160 130 A CA 1.235 52.931 52.037 -0.567 0.000 0.725 130 A CB -1.020 17.913 19.000 -0.113 0.000 0.784 130 A HN 0.398 nan 8.150 nan 0.000 0.472 131 S N 0.237 115.931 115.700 -0.009 0.000 2.419 131 S HA -0.128 4.341 4.470 -0.001 0.000 0.233 131 S C 1.705 176.336 174.600 0.051 0.000 1.016 131 S CA 1.384 59.622 58.200 0.063 0.000 0.974 131 S CB -0.713 62.532 63.200 0.076 0.000 0.786 131 S HN 0.509 nan 8.310 nan 0.000 0.492 132 L N 0.020 121.266 121.223 0.038 0.000 2.275 132 L HA 0.075 4.415 4.340 -0.001 0.000 0.215 132 L C 2.774 179.657 176.870 0.022 0.000 1.119 132 L CA 1.444 56.319 54.840 0.060 0.000 0.790 132 L CB -0.473 41.651 42.059 0.108 0.000 0.919 132 L HN 0.427 nan 8.230 nan 0.000 0.443 133 M N -1.370 118.203 119.600 -0.046 0.000 2.325 133 M HA -0.075 4.404 4.480 -0.001 0.000 0.265 133 M C 2.072 178.240 176.300 -0.219 0.000 1.094 133 M CA 1.339 56.545 55.300 -0.158 0.000 1.161 133 M CB 0.077 32.514 32.600 -0.271 0.000 1.358 133 M HN 0.204 nan 8.290 nan 0.000 0.446 134 H N 0.009 119.102 119.070 0.039 0.000 2.563 134 H HA 0.125 4.680 4.556 -0.001 0.000 0.264 134 H C 1.109 176.450 175.328 0.021 0.000 0.957 134 H CA 0.434 56.496 56.048 0.025 0.000 1.173 134 H CB -0.715 29.056 29.762 0.014 0.000 1.420 134 H HN 0.513 nan 8.280 nan 0.000 0.551 135 C N 1.253 120.615 119.300 0.103 0.000 2.705 135 C HA 0.077 4.536 4.460 -0.001 0.000 0.382 135 C C 1.797 176.820 174.990 0.055 0.000 1.322 135 C CA -0.862 58.201 59.018 0.075 0.000 2.290 135 C CB 1.153 28.931 27.740 0.063 0.000 2.650 135 C HN 0.324 nan 8.230 nan 0.000 0.695 136 D N 0.468 120.893 120.400 0.042 0.000 2.144 136 D HA -0.017 4.623 4.640 -0.001 0.000 0.200 136 D C 0.762 177.073 176.300 0.019 0.000 0.978 136 D CA 1.401 55.417 54.000 0.027 0.000 0.833 136 D CB -0.025 40.784 40.800 0.016 0.000 0.961 136 D HN 0.663 nan 8.370 nan 0.000 0.470 137 K N 0.578 120.991 120.400 0.021 0.000 2.095 137 K HA 0.378 4.698 4.320 -0.001 0.000 0.252 137 K C -2.577 174.037 176.600 0.023 0.000 0.977 137 K CA -1.937 54.361 56.287 0.017 0.000 0.900 137 K CB 1.114 33.625 32.500 0.018 0.000 1.060 137 K HN -0.194 nan 8.250 nan 0.000 0.449 138 P HA -0.035 nan 4.420 nan 0.000 0.266 138 P C -0.874 176.439 177.300 0.022 0.000 1.195 138 P CA 0.013 63.125 63.100 0.020 0.000 0.768 138 P CB 0.474 32.187 31.700 0.021 0.000 0.838 139 T N -0.407 114.157 114.554 0.018 0.000 2.841 139 T HA 0.619 4.968 4.350 -0.001 0.000 0.283 139 T C -0.592 174.110 174.700 0.004 0.000 1.000 139 T CA -0.741 61.371 62.100 0.020 0.000 0.977 139 T CB 0.757 69.646 68.868 0.035 0.000 0.979 139 T HN 0.023 nan 8.240 nan 0.000 0.446 140 V N 3.107 123.019 119.914 -0.004 0.000 2.540 140 V HA 0.599 4.718 4.120 -0.001 0.000 0.302 140 V C -0.338 175.735 176.094 -0.035 0.000 1.035 140 V CA -0.851 61.434 62.300 -0.025 0.000 0.873 140 V CB 1.887 33.694 31.823 -0.028 0.000 0.992 140 V HN 0.891 nan 8.190 nan 0.000 0.428 141 V N 4.577 124.447 119.914 -0.073 0.000 2.417 141 V HA 0.449 4.568 4.120 -0.001 0.000 0.291 141 V C -0.001 175.989 176.094 -0.173 0.000 1.024 141 V CA -0.758 61.462 62.300 -0.133 0.000 0.861 141 V CB 1.842 33.522 31.823 -0.237 0.000 0.985 141 V HN 0.848 nan 8.190 nan 0.000 0.436 142 K N 5.937 126.255 120.400 -0.136 0.000 2.263 142 K HA 0.573 4.893 4.320 -0.001 0.000 0.272 142 K C -1.087 175.445 176.600 -0.112 0.000 1.033 142 K CA -0.475 55.754 56.287 -0.095 0.000 0.884 142 K CB 0.851 33.332 32.500 -0.031 0.000 1.107 142 K HN 0.609 nan 8.250 nan 0.000 0.460 143 I N 6.283 126.756 120.570 -0.162 0.000 2.321 143 I HA 0.205 4.374 4.170 -0.001 0.000 0.291 143 I C 0.152 176.285 176.117 0.027 0.000 0.998 143 I CA -0.770 60.442 61.300 -0.147 0.000 1.227 143 I CB 0.878 38.739 38.000 -0.232 0.000 1.368 143 I HN 0.677 nan 8.210 nan 0.000 0.466 144 H N 4.569 123.611 119.070 -0.047 0.000 2.731 144 H HA 0.648 5.203 4.556 -0.001 0.000 0.368 144 H C 0.453 175.717 175.328 -0.107 0.000 1.168 144 H CA -0.158 55.853 56.048 -0.062 0.000 1.181 144 H CB 1.425 31.155 29.762 -0.054 0.000 1.743 144 H HN 0.728 nan 8.280 nan 0.000 0.547 145 G N 1.330 110.022 108.800 -0.180 0.000 2.846 145 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.317 145 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.317 145 G C -0.534 174.289 174.900 -0.127 0.000 1.210 145 G CA 1.128 46.084 45.100 -0.240 0.000 0.972 145 G HN 1.059 nan 8.290 nan 0.000 0.567 146 Y N -1.533 118.725 120.300 -0.070 0.000 2.446 146 Y HA 0.722 5.272 4.550 -0.001 0.000 0.345 146 Y C -0.036 175.906 175.900 0.071 0.000 0.984 146 Y CA -1.531 56.572 58.100 0.004 0.000 1.058 146 Y CB 1.616 40.084 38.460 0.014 0.000 1.220 146 Y HN 0.922 nan 8.280 nan 0.000 0.455 147 C N 5.528 124.984 119.300 0.259 0.000 2.801 147 C HA 0.806 5.266 4.460 -0.001 0.000 0.296 147 C C -0.809 174.348 174.990 0.278 0.000 1.054 147 C CA -0.396 58.801 59.018 0.298 0.000 1.442 147 C CB -0.959 26.876 27.740 0.159 0.000 1.860 147 C HN 0.953 nan 8.230 nan 0.000 0.459 148 V N 4.252 124.334 119.914 0.280 0.000 2.914 148 V HA 1.028 5.147 4.120 -0.001 0.000 0.314 148 V C 0.647 176.835 176.094 0.157 0.000 1.084 148 V CA 0.270 62.690 62.300 0.200 0.000 0.963 148 V CB 0.836 32.727 31.823 0.113 0.000 1.025 148 V HN 2.422 nan 8.190 nan 0.000 0.432 149 A N 2.953 125.812 122.820 0.066 0.000 5.382 149 A HA -0.189 4.130 4.320 -0.001 0.000 0.307 149 A C 1.856 179.580 177.584 0.233 0.000 1.937 149 A CA 2.222 54.133 52.037 -0.210 0.000 0.715 149 A CB -2.205 16.689 19.000 -0.177 0.000 1.293 149 A HN 2.712 nan 8.150 nan 0.000 0.374 150 G N -1.043 107.916 108.800 0.265 0.000 2.475 150 G HA2 0.087 4.047 3.960 -0.001 0.000 0.220 150 G HA3 0.087 4.047 3.960 -0.001 0.000 0.220 150 G C 1.831 176.762 174.900 0.052 0.000 1.125 150 G CA 2.087 47.343 45.100 0.261 0.000 0.755 150 G HN 2.096 nan 8.290 nan 0.000 0.565 151 G N 0.554 109.406 108.800 0.086 0.000 2.442 151 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.219 151 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.219 151 G C 1.971 177.013 174.900 0.236 0.000 1.141 151 G CA 2.124 47.321 45.100 0.162 0.000 0.763 151 G HN 0.620 nan 8.290 nan 0.000 0.554 152 T N -1.668 113.042 114.554 0.260 0.000 2.951 152 T HA -0.031 4.318 4.350 -0.001 0.000 0.268 152 T C 1.725 176.477 174.700 0.087 0.000 1.073 152 T CA 1.390 63.603 62.100 0.189 0.000 1.134 152 T CB -0.133 68.972 68.868 0.395 0.000 0.884 152 T HN 0.146 nan 8.240 nan 0.000 0.479 153 D N 1.237 121.752 120.400 0.192 0.000 2.218 153 D HA 0.039 4.678 4.640 -0.001 0.000 0.204 153 D C 1.937 178.333 176.300 0.159 0.000 0.976 153 D CA 0.800 54.937 54.000 0.228 0.000 0.853 153 D CB -0.059 41.026 40.800 0.475 0.000 0.939 153 D HN 0.492 nan 8.370 nan 0.000 0.481 154 I N 1.025 121.522 120.570 -0.122 0.000 2.260 154 I HA -0.131 4.039 4.170 -0.001 0.000 0.237 154 I C 2.606 178.809 176.117 0.143 0.000 1.075 154 I CA 0.710 61.961 61.300 -0.082 0.000 1.376 154 I CB -0.335 37.579 38.000 -0.143 0.000 1.107 154 I HN -0.124 nan 8.210 nan 0.000 0.420 155 A N 0.940 123.826 122.820 0.110 0.000 1.908 155 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 155 A C 2.098 179.625 177.584 -0.096 0.000 1.181 155 A CA 1.690 53.698 52.037 -0.047 0.000 0.627 155 A CB -0.848 18.017 19.000 -0.225 0.000 0.818 155 A HN 0.338 nan 8.150 nan 0.000 0.445 156 L N -0.887 120.236 121.223 -0.166 0.000 2.456 156 L HA -0.071 4.269 4.340 -0.001 0.000 0.224 156 L C 1.946 178.684 176.870 -0.220 0.000 1.148 156 L CA 1.569 56.246 54.840 -0.272 0.000 0.825 156 L CB -1.054 40.708 42.059 -0.495 0.000 0.937 156 L HN 0.523 nan 8.230 nan 0.000 0.450 157 H N -1.126 117.907 119.070 -0.061 0.000 2.502 157 H HA 0.240 4.796 4.556 -0.001 0.000 0.283 157 H C 1.347 176.648 175.328 -0.046 0.000 1.015 157 H CA 0.310 56.335 56.048 -0.039 0.000 1.298 157 H CB 0.095 29.875 29.762 0.030 0.000 1.411 157 H HN 0.325 nan 8.280 nan 0.000 0.556 158 A N 0.673 123.536 122.820 0.072 0.000 2.483 158 A HA -0.054 4.266 4.320 -0.001 0.000 0.238 158 A C 0.880 178.459 177.584 -0.008 0.000 1.070 158 A CA -0.084 51.969 52.037 0.028 0.000 0.770 158 A CB 0.307 19.306 19.000 -0.002 0.000 1.008 158 A HN 0.345 nan 8.150 nan 0.000 0.497 159 D N -0.036 120.360 120.400 -0.006 0.000 2.178 159 D HA -0.036 4.604 4.640 -0.001 0.000 0.202 159 D C 0.102 176.389 176.300 -0.021 0.000 0.974 159 D CA 1.364 55.355 54.000 -0.014 0.000 0.841 159 D CB 0.229 41.025 40.800 -0.006 0.000 0.953 159 D HN 0.528 nan 8.370 nan 0.000 0.478 160 Q N 0.303 120.087 119.800 -0.026 0.000 2.305 160 Q HA 0.426 4.766 4.340 -0.001 0.000 0.271 160 Q C -0.988 174.979 176.000 -0.055 0.000 1.046 160 Q CA -0.530 55.252 55.803 -0.034 0.000 0.798 160 Q CB 3.302 32.024 28.738 -0.026 0.000 1.286 160 Q HN -0.163 nan 8.270 nan 0.000 0.435 161 V N 3.708 123.584 119.914 -0.064 0.000 2.448 161 V HA 0.561 4.681 4.120 -0.001 0.000 0.295 161 V C -0.257 175.792 176.094 -0.076 0.000 1.025 161 V CA -0.742 61.501 62.300 -0.095 0.000 0.859 161 V CB 1.981 33.736 31.823 -0.112 0.000 0.988 161 V HN 0.716 nan 8.190 nan 0.000 0.431 162 I N 4.140 124.658 120.570 -0.086 0.000 2.465 162 I HA 0.877 5.046 4.170 -0.001 0.000 0.291 162 I C -0.182 175.891 176.117 -0.073 0.000 1.014 162 I CA -0.391 60.871 61.300 -0.063 0.000 1.093 162 I CB 1.520 39.491 38.000 -0.050 0.000 1.267 162 I HN 0.734 nan 8.210 nan 0.000 0.431 163 A N 5.946 128.734 122.820 -0.055 0.000 2.414 163 A HA 0.847 5.167 4.320 -0.001 0.000 0.306 163 A C -0.419 177.149 177.584 -0.025 0.000 1.054 163 A CA -0.517 51.490 52.037 -0.049 0.000 0.724 163 A CB 1.439 20.406 19.000 -0.055 0.000 1.267 163 A HN 0.969 nan 8.150 nan 0.000 0.418 164 A N 1.058 123.874 122.820 -0.006 0.000 2.540 164 A HA 0.470 4.790 4.320 -0.001 0.000 0.239 164 A C 1.556 179.135 177.584 -0.008 0.000 1.061 164 A CA 0.454 52.492 52.037 0.003 0.000 0.758 164 A CB -0.229 18.790 19.000 0.031 0.000 0.991 164 A HN 2.228 nan 8.150 nan 0.000 0.502 165 A N 1.983 124.796 122.820 -0.011 0.000 1.958 165 A HA -0.196 4.124 4.320 -0.001 0.000 0.221 165 A C 1.428 179.000 177.584 -0.019 0.000 1.178 165 A CA 2.114 54.141 52.037 -0.018 0.000 0.642 165 A CB -0.454 18.537 19.000 -0.015 0.000 0.816 165 A HN 0.933 nan 8.150 nan 0.000 0.453 166 D N -0.600 119.795 120.400 -0.008 0.000 2.342 166 D HA 0.426 5.065 4.640 -0.001 0.000 0.221 166 D C 0.524 176.826 176.300 0.003 0.000 1.101 166 D CA 0.376 54.373 54.000 -0.004 0.000 0.837 166 D CB -0.652 40.151 40.800 0.004 0.000 0.938 166 D HN 0.400 nan 8.370 nan 0.000 0.508 167 A N 0.663 123.483 122.820 -0.001 0.000 2.425 167 A HA 0.288 4.608 4.320 -0.001 0.000 0.242 167 A C 0.288 177.881 177.584 0.015 0.000 1.077 167 A CA -0.355 51.684 52.037 0.005 0.000 0.781 167 A CB 0.348 19.341 19.000 -0.010 0.000 1.020 167 A HN 0.217 nan 8.150 nan 0.000 0.494 168 K N 1.544 121.975 120.400 0.051 0.000 2.307 168 K HA 0.631 4.951 4.320 -0.001 0.000 0.263 168 K C -1.523 175.133 176.600 0.093 0.000 0.973 168 K CA -0.200 56.124 56.287 0.062 0.000 0.846 168 K CB 0.493 33.043 32.500 0.083 0.000 1.100 168 K HN 0.607 nan 8.250 nan 0.000 0.438 169 I N 3.572 124.189 120.570 0.078 0.000 2.499 169 I HA 0.600 4.770 4.170 -0.001 0.000 0.288 169 I C 0.083 176.303 176.117 0.173 0.000 1.048 169 I CA -0.674 60.711 61.300 0.143 0.000 1.062 169 I CB 2.172 40.249 38.000 0.129 0.000 1.238 169 I HN 0.907 nan 8.210 nan 0.000 0.426 170 G N 3.953 112.906 108.800 0.256 0.000 2.323 170 G HA2 0.230 4.190 3.960 -0.001 0.000 0.291 170 G HA3 0.230 4.190 3.960 -0.001 0.000 0.291 170 G C -2.365 172.679 174.900 0.240 0.000 1.278 170 G CA -0.501 44.700 45.100 0.168 0.000 0.860 170 G HN 0.357 nan 8.290 nan 0.000 0.504 171 Y N 1.625 121.881 120.300 -0.072 0.000 2.748 171 Y HA 0.480 5.030 4.550 -0.001 0.000 0.359 171 Y C -1.814 174.074 175.900 -0.020 0.000 1.030 171 Y CA -1.808 56.300 58.100 0.014 0.000 1.169 171 Y CB 2.162 40.611 38.460 -0.019 0.000 1.127 171 Y HN 0.286 nan 8.280 nan 0.000 0.644 172 P HA -0.093 nan 4.420 nan 0.000 0.218 172 P C -1.657 175.589 177.300 -0.090 0.000 1.148 172 P CA 1.171 64.228 63.100 -0.072 0.000 0.822 172 P CB -0.446 31.206 31.700 -0.080 0.000 0.784 173 P HA -0.015 nan 4.420 nan 0.000 0.239 173 P C 1.336 178.698 177.300 0.103 0.000 1.184 173 P CA 0.882 63.922 63.100 -0.101 0.000 0.760 173 P CB -0.651 30.970 31.700 -0.132 0.000 0.884 174 M N -0.860 118.886 119.600 0.244 0.000 2.267 174 M HA -0.158 4.322 4.480 -0.001 0.000 0.263 174 M C 1.812 178.147 176.300 0.059 0.000 1.063 174 M CA 1.735 57.139 55.300 0.174 0.000 1.090 174 M CB -1.000 31.688 32.600 0.146 0.000 1.392 174 M HN 0.040 nan 8.290 nan 0.000 0.422 175 R N -0.973 119.536 120.500 0.014 0.000 2.092 175 R HA 0.028 4.368 4.340 -0.001 0.000 0.231 175 R C 0.707 176.979 176.300 -0.046 0.000 1.119 175 R CA 0.755 56.842 56.100 -0.023 0.000 0.970 175 R CB 0.094 30.367 30.300 -0.045 0.000 0.864 175 R HN 0.259 nan 8.270 nan 0.000 0.440 176 V N -2.064 117.797 119.914 -0.089 0.000 3.036 176 V HA 0.140 4.259 4.120 -0.001 0.000 0.280 176 V C -1.743 174.283 176.094 -0.113 0.000 1.497 176 V CA -0.603 61.641 62.300 -0.094 0.000 0.982 176 V CB 1.520 33.278 31.823 -0.109 0.000 1.171 176 V HN 0.615 nan 8.190 nan 0.000 0.444 177 W N 3.472 124.628 121.300 -0.240 0.000 1.432 177 W HA -0.062 4.597 4.660 -0.000 0.000 0.247 177 W C 0.331 176.808 176.519 -0.070 0.000 1.009 177 W CA 1.621 58.841 57.345 -0.208 0.000 0.410 177 W CB -1.410 27.805 29.460 -0.408 0.000 2.021 177 W HN 1.731 nan 8.180 nan 0.000 1.167 178 G N -0.331 108.469 108.800 0.001 0.000 2.677 178 G HA2 0.601 4.561 3.960 -0.001 0.000 0.291 178 G HA3 0.601 4.561 3.960 -0.001 0.000 0.291 178 G C -1.632 173.397 174.900 0.214 0.000 1.435 178 G CA -0.180 44.967 45.100 0.079 0.000 0.826 178 G HN 0.424 nan 8.290 nan 0.000 0.491 179 V N 1.223 121.221 119.914 0.139 0.000 2.638 179 V HA 0.486 4.606 4.120 -0.001 0.000 0.306 179 V C -2.314 173.700 176.094 -0.133 0.000 1.052 179 V CA -1.752 60.562 62.300 0.024 0.000 0.885 179 V CB 2.565 34.456 31.823 0.114 0.000 0.999 179 V HN 0.611 nan 8.190 nan 0.000 0.424 180 P HA 0.086 nan 4.420 nan 0.000 0.260 180 P C 0.604 177.927 177.300 0.039 0.000 1.207 180 P CA 0.255 63.104 63.100 -0.418 0.000 0.780 180 P CB 0.703 32.247 31.700 -0.259 0.000 0.789 181 A N 4.917 127.833 122.820 0.160 0.000 1.972 181 A HA -0.109 4.210 4.320 -0.001 0.000 0.219 181 A C 2.110 179.821 177.584 0.212 0.000 1.169 181 A CA 1.782 53.931 52.037 0.187 0.000 0.635 181 A CB -1.121 18.004 19.000 0.208 0.000 0.810 181 A HN 0.478 nan 8.150 nan 0.000 0.446 182 A N -1.371 121.598 122.820 0.249 0.000 2.015 182 A HA 0.317 4.637 4.320 -0.001 0.000 0.219 182 A C 2.058 179.709 177.584 0.111 0.000 1.163 182 A CA 1.495 53.663 52.037 0.219 0.000 0.646 182 A CB -1.123 17.971 19.000 0.156 0.000 0.806 182 A HN 1.915 nan 8.150 nan 0.000 0.448 183 G N -1.374 107.497 108.800 0.119 0.000 2.198 183 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.260 183 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.260 183 G C 0.530 175.520 174.900 0.150 0.000 1.025 183 G CA 0.611 45.800 45.100 0.148 0.000 0.769 183 G HN 0.532 nan 8.290 nan 0.000 0.507 184 L N -2.357 118.864 121.223 -0.004 0.000 2.616 184 L HA 0.243 4.583 4.340 -0.001 0.000 0.229 184 L C 2.455 179.280 176.870 -0.075 0.000 1.110 184 L CA -0.199 54.604 54.840 -0.061 0.000 0.884 184 L CB -0.148 41.718 42.059 -0.320 0.000 1.115 184 L HN 0.411 nan 8.230 nan 0.000 0.481 185 W N 0.673 121.988 121.300 0.025 0.000 2.338 185 W HA -0.211 4.448 4.660 -0.001 0.000 0.304 185 W C 2.669 179.167 176.519 -0.035 0.000 1.212 185 W CA 1.279 58.626 57.345 0.003 0.000 1.264 185 W CB -0.273 29.181 29.460 -0.009 0.000 1.142 185 W HN 0.107 nan 8.180 nan 0.000 0.512 186 A N -0.698 122.190 122.820 0.114 0.000 1.930 186 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 186 A C 1.703 179.190 177.584 -0.161 0.000 1.175 186 A CA 1.537 53.527 52.037 -0.078 0.000 0.627 186 A CB -1.053 17.831 19.000 -0.193 0.000 0.815 186 A HN 0.389 nan 8.150 nan 0.000 0.443 187 H N -0.741 118.340 119.070 0.018 0.000 2.423 187 H HA 0.015 4.570 4.556 -0.001 0.000 0.297 187 H C 1.860 177.176 175.328 -0.020 0.000 1.075 187 H CA 1.344 57.387 56.048 -0.009 0.000 1.342 187 H CB 0.060 29.806 29.762 -0.027 0.000 1.395 187 H HN 0.285 nan 8.280 nan 0.000 0.530 188 R N 0.190 120.729 120.500 0.066 0.000 2.189 188 R HA 0.161 4.501 4.340 -0.001 0.000 0.203 188 R C 2.095 178.432 176.300 0.062 0.000 1.012 188 R CA 0.212 56.328 56.100 0.028 0.000 1.015 188 R CB 0.082 30.347 30.300 -0.058 0.000 0.938 188 R HN 0.310 nan 8.270 nan 0.000 0.472 189 L N -1.252 120.020 121.223 0.082 0.000 2.749 189 L HA 0.308 4.647 4.340 -0.001 0.000 0.242 189 L C 0.526 177.375 176.870 -0.035 0.000 1.103 189 L CA 0.271 55.155 54.840 0.074 0.000 0.906 189 L CB 0.393 42.556 42.059 0.174 0.000 1.228 189 L HN 0.284 nan 8.230 nan 0.000 0.517 190 G N 0.834 109.609 108.800 -0.042 0.000 2.746 190 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.685 190 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.685 190 G C -0.051 174.782 174.900 -0.111 0.000 1.350 190 G CA 0.035 45.083 45.100 -0.085 0.000 0.837 190 G HN 0.213 nan 8.290 nan 0.000 0.564 191 D N -0.595 119.734 120.400 -0.119 0.000 2.092 191 D HA -0.118 4.521 4.640 -0.001 0.000 0.193 191 D C 2.356 178.549 176.300 -0.177 0.000 0.994 191 D CA 2.298 56.220 54.000 -0.130 0.000 0.828 191 D CB -0.018 40.721 40.800 -0.101 0.000 0.963 191 D HN 0.613 nan 8.370 nan 0.000 0.450 192 Q N -0.475 119.215 119.800 -0.184 0.000 2.079 192 Q HA -0.093 4.247 4.340 -0.001 0.000 0.200 192 Q C 2.252 178.084 176.000 -0.280 0.000 0.974 192 Q CA 1.109 56.783 55.803 -0.214 0.000 0.840 192 Q CB 0.099 28.724 28.738 -0.188 0.000 0.898 192 Q HN 0.159 nan 8.270 nan 0.000 0.430 193 R N -0.385 119.903 120.500 -0.354 0.000 2.115 193 R HA 0.009 4.349 4.340 -0.001 0.000 0.226 193 R C 2.253 178.450 176.300 -0.171 0.000 1.100 193 R CA 0.921 56.740 56.100 -0.468 0.000 0.980 193 R CB -0.221 29.543 30.300 -0.894 0.000 0.875 193 R HN 0.276 nan 8.270 nan 0.000 0.445 194 A N 1.584 124.333 122.820 -0.119 0.000 1.877 194 A HA -0.192 4.128 4.320 -0.001 0.000 0.216 194 A C 1.846 179.283 177.584 -0.245 0.000 1.186 194 A CA 1.413 53.416 52.037 -0.057 0.000 0.620 194 A CB -0.253 18.752 19.000 0.009 0.000 0.822 194 A HN 0.174 nan 8.150 nan 0.000 0.443 195 K N -0.959 119.204 120.400 -0.395 0.000 2.147 195 K HA -0.157 4.163 4.320 -0.001 0.000 0.205 195 K C 2.267 178.488 176.600 -0.632 0.000 1.049 195 K CA 1.371 57.157 56.287 -0.835 0.000 0.936 195 K CB -0.131 31.715 32.500 -1.090 0.000 0.722 195 K HN 0.318 nan 8.250 nan 0.000 0.446 196 R N 1.598 121.917 120.500 -0.303 0.000 2.105 196 R HA -0.098 4.242 4.340 -0.001 0.000 0.239 196 R C 1.746 178.023 176.300 -0.038 0.000 1.135 196 R CA 1.526 57.567 56.100 -0.097 0.000 0.967 196 R CB -0.464 29.838 30.300 0.004 0.000 0.861 196 R HN 0.186 nan 8.270 nan 0.000 0.442 197 L N -0.672 120.501 121.223 -0.084 0.000 2.202 197 L HA 0.048 4.387 4.340 -0.001 0.000 0.205 197 L C 2.096 178.860 176.870 -0.177 0.000 1.083 197 L CA 0.604 55.368 54.840 -0.127 0.000 0.790 197 L CB -0.272 41.644 42.059 -0.240 0.000 0.942 197 L HN 0.155 nan 8.230 nan 0.000 0.452 198 L N -1.269 119.815 121.223 -0.231 0.000 2.341 198 L HA -0.041 4.298 4.340 -0.001 0.000 0.214 198 L C 1.948 178.898 176.870 0.134 0.000 1.115 198 L CA 0.406 55.166 54.840 -0.132 0.000 0.820 198 L CB -0.228 41.722 42.059 -0.182 0.000 0.944 198 L HN 0.189 nan 8.230 nan 0.000 0.452 199 F N 0.088 120.000 119.950 -0.064 0.000 2.811 199 F HA 0.001 4.527 4.527 -0.001 0.000 0.301 199 F C 2.185 177.966 175.800 -0.033 0.000 1.151 199 F CA 0.862 58.837 58.000 -0.042 0.000 1.412 199 F CB -0.938 38.043 39.000 -0.032 0.000 1.113 199 F HN 0.183 nan 8.300 nan 0.000 0.579 200 T N -5.943 108.691 114.554 0.132 0.000 2.992 200 T HA 0.362 4.711 4.350 -0.001 0.000 0.255 200 T C 1.672 176.392 174.700 0.033 0.000 0.938 200 T CA 0.584 62.726 62.100 0.069 0.000 0.895 200 T CB 0.336 69.240 68.868 0.060 0.000 1.221 200 T HN 0.199 nan 8.240 nan 0.000 0.512 201 G N 1.994 110.806 108.800 0.020 0.000 2.155 201 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.257 201 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.257 201 G C -0.396 174.498 174.900 -0.010 0.000 0.983 201 G CA 0.178 45.282 45.100 0.007 0.000 0.676 201 G HN 0.619 nan 8.290 nan 0.000 0.528 202 D N -0.198 120.195 120.400 -0.013 0.000 2.362 202 D HA 0.498 5.137 4.640 -0.001 0.000 0.242 202 D C 0.858 177.140 176.300 -0.032 0.000 1.132 202 D CA 0.079 54.072 54.000 -0.011 0.000 0.907 202 D CB 1.018 41.821 40.800 0.004 0.000 1.195 202 D HN 0.239 nan 8.370 nan 0.000 0.429 203 C N 1.192 120.478 119.300 -0.023 0.000 2.399 203 C HA 0.686 5.145 4.460 -0.001 0.000 0.348 203 C C 0.487 175.436 174.990 -0.067 0.000 1.183 203 C CA -0.771 58.233 59.018 -0.024 0.000 2.023 203 C CB 0.377 28.123 27.740 0.009 0.000 2.361 203 C HN 0.481 nan 8.230 nan 0.000 0.521 204 I N -0.118 120.393 120.570 -0.097 0.000 2.750 204 I HA 0.683 4.852 4.170 -0.001 0.000 0.308 204 I C 0.421 176.460 176.117 -0.131 0.000 1.016 204 I CA -0.168 61.012 61.300 -0.200 0.000 1.098 204 I CB 1.541 39.287 38.000 -0.424 0.000 1.279 204 I HN 0.709 nan 8.210 nan 0.000 0.454 205 T N 0.703 115.166 114.554 -0.151 0.000 2.828 205 T HA 0.282 4.632 4.350 -0.001 0.000 0.290 205 T C 1.285 175.926 174.700 -0.098 0.000 1.019 205 T CA -0.055 61.987 62.100 -0.097 0.000 1.031 205 T CB 1.202 70.018 68.868 -0.086 0.000 1.001 205 T HN 0.893 nan 8.240 nan 0.000 0.531 206 G N 0.426 109.191 108.800 -0.058 0.000 2.440 206 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.218 206 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.218 206 G C 1.782 176.645 174.900 -0.062 0.000 1.154 206 G CA 0.841 45.910 45.100 -0.051 0.000 0.767 206 G HN 1.120 nan 8.290 nan 0.000 0.552 207 A N 0.428 123.210 122.820 -0.064 0.000 1.883 207 A HA -0.133 4.187 4.320 -0.001 0.000 0.217 207 A C 2.348 179.875 177.584 -0.096 0.000 1.186 207 A CA 2.029 54.030 52.037 -0.061 0.000 0.624 207 A CB -0.474 18.496 19.000 -0.050 0.000 0.822 207 A HN 0.470 nan 8.150 nan 0.000 0.444 208 Q N -0.799 118.896 119.800 -0.175 0.000 2.119 208 Q HA -0.035 4.304 4.340 -0.001 0.000 0.201 208 Q C 2.401 178.198 176.000 -0.339 0.000 0.972 208 Q CA 1.113 56.715 55.803 -0.335 0.000 0.847 208 Q CB -0.388 28.015 28.738 -0.558 0.000 0.903 208 Q HN 0.692 nan 8.270 nan 0.000 0.433 209 A N 1.271 123.967 122.820 -0.207 0.000 1.908 209 A HA -0.201 4.119 4.320 -0.001 0.000 0.218 209 A C 2.285 179.884 177.584 0.025 0.000 1.181 209 A CA 1.745 53.747 52.037 -0.059 0.000 0.627 209 A CB -0.791 18.192 19.000 -0.028 0.000 0.818 209 A HN 0.411 nan 8.150 nan 0.000 0.445 210 A N -0.596 122.222 122.820 -0.002 0.000 1.873 210 A HA -0.173 4.147 4.320 -0.001 0.000 0.215 210 A C 2.047 179.673 177.584 0.069 0.000 1.186 210 A CA 1.725 53.778 52.037 0.026 0.000 0.616 210 A CB -0.618 18.385 19.000 0.005 0.000 0.823 210 A HN 0.642 nan 8.150 nan 0.000 0.442 211 E N -1.401 118.838 120.200 0.066 0.000 2.097 211 E HA -0.240 4.109 4.350 -0.001 0.000 0.196 211 E C 1.443 178.227 176.600 0.307 0.000 1.000 211 E CA 1.497 57.983 56.400 0.143 0.000 0.804 211 E CB -0.175 29.593 29.700 0.113 0.000 0.740 211 E HN 0.789 nan 8.360 nan 0.000 0.454 212 W N -0.310 121.001 121.300 0.019 0.000 3.047 212 W HA 0.263 4.922 4.660 -0.001 0.000 0.250 212 W C 1.440 177.972 176.519 0.021 0.000 1.314 212 W CA 0.910 58.269 57.345 0.023 0.000 1.540 212 W CB 0.012 29.495 29.460 0.038 0.000 1.127 212 W HN 0.342 nan 8.180 nan 0.000 0.679 213 G N 0.280 109.212 108.800 0.219 0.000 2.159 213 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.256 213 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.256 213 G C 0.918 175.881 174.900 0.105 0.000 0.977 213 G CA 0.358 45.532 45.100 0.122 0.000 0.652 213 G HN 0.308 nan 8.290 nan 0.000 0.531 214 L N 0.521 121.830 121.223 0.143 0.000 2.156 214 L HA 0.667 5.006 4.340 -0.001 0.000 0.208 214 L C 1.690 178.577 176.870 0.027 0.000 1.095 214 L CA 2.470 57.365 54.840 0.092 0.000 0.770 214 L CB -0.190 41.956 42.059 0.146 0.000 0.914 214 L HN 0.877 nan 8.230 nan 0.000 0.439 215 A N -1.906 120.931 122.820 0.028 0.000 2.355 215 A HA 0.483 4.802 4.320 -0.001 0.000 0.324 215 A C 0.653 178.240 177.584 0.004 0.000 1.117 215 A CA -0.017 52.017 52.037 -0.005 0.000 0.785 215 A CB 1.362 20.350 19.000 -0.020 0.000 1.254 215 A HN -0.033 nan 8.150 nan 0.000 0.453 216 V N 0.708 120.616 119.914 -0.009 0.000 2.591 216 V HA 0.108 4.228 4.120 -0.001 0.000 0.249 216 V C 0.638 176.730 176.094 -0.002 0.000 1.053 216 V CA 2.426 64.725 62.300 -0.003 0.000 1.068 216 V CB -0.627 31.190 31.823 -0.009 0.000 0.689 216 V HN 0.983 nan 8.190 nan 0.000 0.462 217 E N -0.661 119.533 120.200 -0.010 0.000 2.430 217 E HA 0.659 5.008 4.350 -0.001 0.000 0.279 217 E C -1.015 175.575 176.600 -0.017 0.000 1.003 217 E CA -0.508 55.886 56.400 -0.010 0.000 0.801 217 E CB 1.811 31.504 29.700 -0.011 0.000 1.313 217 E HN 0.027 nan 8.360 nan 0.000 0.459 218 A N 2.097 124.908 122.820 -0.015 0.000 3.030 218 A HA 0.491 4.811 4.320 -0.001 0.000 0.335 218 A C -2.626 174.949 177.584 -0.016 0.000 1.089 218 A CA -1.355 50.671 52.037 -0.019 0.000 0.807 218 A CB 0.177 19.163 19.000 -0.023 0.000 1.099 218 A HN 0.400 nan 8.150 nan 0.000 0.474 219 P HA 0.228 nan 4.420 nan 0.000 0.272 219 P C -0.488 176.805 177.300 -0.012 0.000 1.230 219 P CA -0.135 62.956 63.100 -0.015 0.000 0.788 219 P CB 0.635 32.324 31.700 -0.017 0.000 0.949 220 D N 2.568 122.961 120.400 -0.011 0.000 2.449 220 D HA -0.022 4.618 4.640 -0.001 0.000 0.236 220 D C -1.111 175.184 176.300 -0.008 0.000 1.149 220 D CA -0.987 53.008 54.000 -0.009 0.000 0.878 220 D CB -0.133 40.662 40.800 -0.008 0.000 1.198 220 D HN 0.266 nan 8.370 nan 0.000 0.446 221 P HA -0.141 nan 4.420 nan 0.000 0.219 221 P C 0.810 178.103 177.300 -0.011 0.000 1.146 221 P CA 1.091 64.191 63.100 0.001 0.000 0.808 221 P CB 0.176 31.884 31.700 0.013 0.000 0.779 222 A N -0.008 122.805 122.820 -0.012 0.000 2.119 222 A HA -0.114 4.206 4.320 -0.001 0.000 0.217 222 A C 1.650 179.221 177.584 -0.022 0.000 1.153 222 A CA 1.434 53.461 52.037 -0.017 0.000 0.692 222 A CB -0.708 18.284 19.000 -0.013 0.000 0.799 222 A HN 0.076 nan 8.150 nan 0.000 0.458 223 D N -1.158 119.229 120.400 -0.021 0.000 2.398 223 D HA 0.078 4.718 4.640 -0.001 0.000 0.210 223 D C 1.525 177.808 176.300 -0.027 0.000 1.094 223 D CA -0.076 53.911 54.000 -0.023 0.000 0.839 223 D CB 0.285 41.074 40.800 -0.018 0.000 0.963 223 D HN 0.339 nan 8.370 nan 0.000 0.506 224 L N 1.410 122.615 121.223 -0.030 0.000 2.017 224 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 224 L C 1.361 178.205 176.870 -0.043 0.000 1.073 224 L CA 1.973 56.794 54.840 -0.032 0.000 0.745 224 L CB -0.340 41.703 42.059 -0.028 0.000 0.894 224 L HN -0.218 nan 8.230 nan 0.000 0.432 225 D N -0.118 120.249 120.400 -0.055 0.000 2.117 225 D HA -0.155 4.485 4.640 -0.001 0.000 0.197 225 D C 2.199 178.470 176.300 -0.049 0.000 0.987 225 D CA 1.590 55.554 54.000 -0.061 0.000 0.829 225 D CB -0.295 40.461 40.800 -0.073 0.000 0.961 225 D HN 0.509 nan 8.370 nan 0.000 0.460 226 A N 1.047 123.843 122.820 -0.041 0.000 1.877 226 A HA -0.161 4.159 4.320 -0.001 0.000 0.216 226 A C 2.146 179.711 177.584 -0.033 0.000 1.186 226 A CA 1.167 53.183 52.037 -0.035 0.000 0.620 226 A CB -0.242 18.740 19.000 -0.030 0.000 0.822 226 A HN 0.028 nan 8.150 nan 0.000 0.443 227 R N -0.502 119.980 120.500 -0.030 0.000 2.115 227 R HA -0.054 4.285 4.340 -0.001 0.000 0.230 227 R C 2.134 178.415 176.300 -0.031 0.000 1.111 227 R CA 1.658 57.742 56.100 -0.028 0.000 0.976 227 R CB -1.404 28.881 30.300 -0.024 0.000 0.870 227 R HN 0.572 nan 8.270 nan 0.000 0.445 228 T N 1.500 116.033 114.554 -0.036 0.000 2.708 228 T HA -0.090 4.259 4.350 -0.001 0.000 0.266 228 T C 1.585 176.261 174.700 -0.040 0.000 1.037 228 T CA 1.073 63.150 62.100 -0.040 0.000 1.146 228 T CB -0.007 68.834 68.868 -0.046 0.000 0.865 228 T HN 0.182 nan 8.240 nan 0.000 0.435 229 E N 1.038 121.212 120.200 -0.042 0.000 2.110 229 E HA -0.108 4.242 4.350 -0.001 0.000 0.193 229 E C 2.276 178.853 176.600 -0.038 0.000 0.988 229 E CA 0.857 57.231 56.400 -0.043 0.000 0.804 229 E CB -0.299 29.375 29.700 -0.044 0.000 0.745 229 E HN 0.447 nan 8.360 nan 0.000 0.458 230 R N 0.579 121.059 120.500 -0.033 0.000 2.073 230 R HA -0.149 4.191 4.340 -0.001 0.000 0.234 230 R C 2.431 178.715 176.300 -0.027 0.000 1.134 230 R CA 1.123 57.205 56.100 -0.029 0.000 0.952 230 R CB -0.365 29.920 30.300 -0.025 0.000 0.850 230 R HN 0.122 nan 8.270 nan 0.000 0.433 231 L N 1.077 122.284 121.223 -0.027 0.000 2.012 231 L HA -0.155 4.185 4.340 -0.001 0.000 0.210 231 L C 2.376 179.232 176.870 -0.023 0.000 1.073 231 L CA 2.001 56.828 54.840 -0.023 0.000 0.748 231 L CB -0.547 41.498 42.059 -0.024 0.000 0.891 231 L HN 0.258 nan 8.230 nan 0.000 0.431 232 V N -3.463 116.434 119.914 -0.029 0.000 2.515 232 V HA -0.176 3.943 4.120 -0.001 0.000 0.250 232 V C 2.214 178.289 176.094 -0.033 0.000 1.058 232 V CA 1.630 63.913 62.300 -0.028 0.000 1.064 232 V CB -1.035 30.767 31.823 -0.035 0.000 0.675 232 V HN 0.546 nan 8.190 nan 0.000 0.461 233 E N 0.627 120.804 120.200 -0.039 0.000 2.077 233 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 233 E C 2.482 179.058 176.600 -0.040 0.000 0.989 233 E CA 1.614 57.987 56.400 -0.046 0.000 0.800 233 E CB -0.203 29.471 29.700 -0.044 0.000 0.746 233 E HN 0.597 nan 8.360 nan 0.000 0.452 234 R N 0.312 120.796 120.500 -0.028 0.000 2.081 234 R HA -0.094 4.246 4.340 -0.001 0.000 0.235 234 R C 2.408 178.702 176.300 -0.010 0.000 1.131 234 R CA 1.057 57.146 56.100 -0.019 0.000 0.960 234 R CB -0.263 30.029 30.300 -0.014 0.000 0.856 234 R HN 0.214 nan 8.270 nan 0.000 0.436 235 I N 0.461 121.028 120.570 -0.005 0.000 2.202 235 I HA -0.216 3.953 4.170 -0.001 0.000 0.242 235 I C 2.534 178.667 176.117 0.027 0.000 1.091 235 I CA 1.162 62.470 61.300 0.013 0.000 1.368 235 I CB -0.382 37.626 38.000 0.014 0.000 1.058 235 I HN 0.169 nan 8.210 nan 0.000 0.410 236 A N 0.717 123.533 122.820 -0.007 0.000 2.070 236 A HA -0.076 4.244 4.320 -0.001 0.000 0.220 236 A C 2.413 179.912 177.584 -0.142 0.000 1.159 236 A CA 1.514 53.514 52.037 -0.061 0.000 0.656 236 A CB -0.648 18.285 19.000 -0.111 0.000 0.800 236 A HN 0.436 nan 8.150 nan 0.000 0.453 237 A N -1.053 121.723 122.820 -0.073 0.000 2.216 237 A HA 0.186 4.505 4.320 -0.001 0.000 0.214 237 A C 1.146 178.732 177.584 0.003 0.000 1.160 237 A CA 0.535 52.535 52.037 -0.061 0.000 0.725 237 A CB -0.376 18.602 19.000 -0.038 0.000 0.784 237 A HN 0.465 nan 8.150 nan 0.000 0.472 238 M N -0.041 119.597 119.600 0.064 0.000 2.342 238 M HA 0.310 4.789 4.480 -0.001 0.000 0.332 238 M C -2.690 173.732 176.300 0.203 0.000 1.166 238 M CA -2.403 52.958 55.300 0.101 0.000 1.086 238 M CB 0.037 32.684 32.600 0.079 0.000 1.541 238 M HN -0.179 nan 8.290 nan 0.000 0.462 239 P HA 0.064 nan 4.420 nan 0.000 0.268 239 P C 0.979 178.273 177.300 -0.011 0.000 1.205 239 P CA -0.214 62.942 63.100 0.093 0.000 0.771 239 P CB 0.544 32.270 31.700 0.044 0.000 0.858 240 V N 3.603 123.391 119.914 -0.211 0.000 2.282 240 V HA -0.322 3.798 4.120 -0.001 0.000 0.249 240 V C 2.152 178.182 176.094 -0.107 0.000 1.057 240 V CA 2.538 64.680 62.300 -0.264 0.000 1.032 240 V CB -1.380 30.213 31.823 -0.384 0.000 0.645 240 V HN 0.711 nan 8.190 nan 0.000 0.447 241 N N -0.255 118.401 118.700 -0.074 0.000 2.104 241 N HA -0.269 4.471 4.740 -0.001 0.000 0.190 241 N C 1.761 177.259 175.510 -0.021 0.000 1.024 241 N CA 1.337 54.364 53.050 -0.039 0.000 0.853 241 N CB -0.313 38.158 38.487 -0.026 0.000 1.008 241 N HN 0.445 nan 8.380 nan 0.000 0.424 242 Q N 1.097 120.890 119.800 -0.011 0.000 2.050 242 Q HA 0.009 4.349 4.340 -0.001 0.000 0.202 242 Q C 2.527 178.528 176.000 0.001 0.000 0.980 242 Q CA 0.925 56.729 55.803 0.001 0.000 0.840 242 Q CB -0.437 28.308 28.738 0.011 0.000 0.898 242 Q HN 0.517 nan 8.270 nan 0.000 0.424 243 L N 0.133 121.355 121.223 -0.000 0.000 2.017 243 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 243 L C 2.469 179.338 176.870 -0.002 0.000 1.073 243 L CA 0.971 55.814 54.840 0.004 0.000 0.745 243 L CB -0.502 41.562 42.059 0.009 0.000 0.894 243 L HN 0.167 nan 8.230 nan 0.000 0.432 244 I N -0.790 119.772 120.570 -0.012 0.000 2.226 244 I HA -0.331 3.838 4.170 -0.001 0.000 0.245 244 I C 2.628 178.745 176.117 0.000 0.000 1.100 244 I CA 1.458 62.754 61.300 -0.007 0.000 1.374 244 I CB -0.190 37.801 38.000 -0.015 0.000 1.057 244 I HN 0.290 nan 8.210 nan 0.000 0.413 245 M N 0.132 119.731 119.600 -0.001 0.000 2.132 245 M HA -0.183 4.296 4.480 -0.001 0.000 0.263 245 M C 2.601 178.905 176.300 0.006 0.000 1.065 245 M CA 1.938 57.240 55.300 0.003 0.000 1.122 245 M CB -0.461 32.140 32.600 0.002 0.000 1.365 245 M HN 0.318 nan 8.290 nan 0.000 0.411 246 A N 0.519 123.342 122.820 0.006 0.000 1.883 246 A HA -0.244 4.075 4.320 -0.001 0.000 0.217 246 A C 2.115 179.704 177.584 0.008 0.000 1.186 246 A CA 2.215 54.257 52.037 0.007 0.000 0.624 246 A CB -0.707 18.298 19.000 0.008 0.000 0.822 246 A HN 0.473 nan 8.150 nan 0.000 0.444 247 K N -0.360 120.045 120.400 0.008 0.000 2.057 247 K HA -0.043 4.276 4.320 -0.001 0.000 0.206 247 K C 1.899 178.507 176.600 0.013 0.000 1.050 247 K CA 1.276 57.569 56.287 0.009 0.000 0.935 247 K CB -0.322 32.184 32.500 0.011 0.000 0.715 247 K HN 0.470 nan 8.250 nan 0.000 0.439 248 L N 0.514 121.746 121.223 0.015 0.000 2.017 248 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 248 L C 2.668 179.548 176.870 0.017 0.000 1.073 248 L CA 1.336 56.187 54.840 0.019 0.000 0.745 248 L CB -0.644 41.425 42.059 0.017 0.000 0.894 248 L HN 0.313 nan 8.230 nan 0.000 0.432 249 A N -0.666 122.161 122.820 0.012 0.000 1.858 249 A HA -0.242 4.078 4.320 -0.001 0.000 0.216 249 A C 2.408 179.999 177.584 0.012 0.000 1.190 249 A CA 1.977 54.021 52.037 0.011 0.000 0.617 249 A CB -1.254 17.752 19.000 0.009 0.000 0.827 249 A HN 0.542 nan 8.150 nan 0.000 0.443 250 C N -0.372 118.934 119.300 0.010 0.000 2.425 250 C HA -0.076 4.384 4.460 -0.001 0.000 0.277 250 C C 2.543 177.538 174.990 0.009 0.000 1.280 250 C CA 1.193 60.216 59.018 0.009 0.000 1.744 250 C CB -1.559 26.184 27.740 0.006 0.000 1.989 250 C HN 0.635 nan 8.230 nan 0.000 0.491 251 N N 0.818 119.525 118.700 0.012 0.000 2.381 251 N HA -0.096 4.643 4.740 -0.001 0.000 0.182 251 N C 1.890 177.413 175.510 0.022 0.000 1.025 251 N CA 1.802 54.861 53.050 0.014 0.000 0.888 251 N CB -0.614 37.887 38.487 0.024 0.000 0.965 251 N HN 0.753 nan 8.380 nan 0.000 0.438 252 T N -1.744 112.823 114.554 0.021 0.000 2.708 252 T HA -0.075 4.275 4.350 -0.001 0.000 0.266 252 T C 2.006 176.717 174.700 0.019 0.000 1.037 252 T CA 1.379 63.492 62.100 0.021 0.000 1.146 252 T CB -0.548 68.331 68.868 0.018 0.000 0.865 252 T HN 0.125 nan 8.240 nan 0.000 0.435 253 A N 1.547 124.377 122.820 0.017 0.000 1.902 253 A HA 0.132 4.452 4.320 -0.001 0.000 0.217 253 A C 2.368 179.964 177.584 0.020 0.000 1.181 253 A CA 1.651 53.699 52.037 0.019 0.000 0.623 253 A CB -0.959 18.052 19.000 0.018 0.000 0.818 253 A HN 0.497 nan 8.150 nan 0.000 0.443 254 L N -0.100 121.130 121.223 0.011 0.000 1.994 254 L HA -0.102 4.238 4.340 -0.001 0.000 0.208 254 L C 2.276 179.131 176.870 -0.025 0.000 1.071 254 L CA 1.838 56.675 54.840 -0.004 0.000 0.745 254 L CB -0.522 41.524 42.059 -0.021 0.000 0.892 254 L HN 0.399 nan 8.230 nan 0.000 0.431 255 L N -0.306 120.912 121.223 -0.008 0.000 2.141 255 L HA -0.194 4.145 4.340 -0.001 0.000 0.209 255 L C 2.364 179.236 176.870 0.004 0.000 1.094 255 L CA 1.384 56.222 54.840 -0.003 0.000 0.763 255 L CB -0.901 41.186 42.059 0.048 0.000 0.908 255 L HN 0.521 nan 8.230 nan 0.000 0.437 256 N N 0.545 119.256 118.700 0.018 0.000 2.443 256 N HA -0.206 4.534 4.740 -0.001 0.000 0.184 256 N C 1.561 177.098 175.510 0.045 0.000 1.037 256 N CA 0.743 53.809 53.050 0.027 0.000 0.896 256 N CB 0.138 38.641 38.487 0.027 0.000 0.959 256 N HN 0.540 nan 8.380 nan 0.000 0.442 257 Q N -0.524 119.311 119.800 0.058 0.000 2.500 257 Q HA 0.013 4.353 4.340 -0.001 0.000 0.213 257 Q C 0.719 176.837 176.000 0.197 0.000 0.974 257 Q CA 0.660 56.545 55.803 0.137 0.000 0.918 257 Q CB 0.170 29.054 28.738 0.244 0.000 0.980 257 Q HN 0.505 nan 8.270 nan 0.000 0.505 258 G N 0.090 108.944 108.800 0.091 0.000 2.164 258 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.212 258 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.212 258 G C 0.611 175.545 174.900 0.056 0.000 1.031 258 G CA 0.096 45.255 45.100 0.097 0.000 0.730 258 G HN 0.227 nan 8.290 nan 0.000 0.501 259 V N 0.270 120.080 119.914 -0.174 0.000 2.332 259 V HA -0.138 3.981 4.120 -0.001 0.000 0.248 259 V C 3.239 179.311 176.094 -0.038 0.000 1.055 259 V CA 3.214 65.314 62.300 -0.334 0.000 1.038 259 V CB -0.970 30.630 31.823 -0.371 0.000 0.651 259 V HN 1.048 nan 8.190 nan 0.000 0.450 260 A N -0.518 122.311 122.820 0.014 0.000 1.908 260 A HA -0.246 4.073 4.320 -0.001 0.000 0.218 260 A C 2.406 180.025 177.584 0.058 0.000 1.181 260 A CA 2.626 54.695 52.037 0.055 0.000 0.627 260 A CB -0.984 18.041 19.000 0.042 0.000 0.818 260 A HN 0.501 nan 8.150 nan 0.000 0.445 261 T N -0.074 114.510 114.554 0.051 0.000 2.737 261 T HA -0.095 4.254 4.350 -0.001 0.000 0.265 261 T C 2.276 177.012 174.700 0.061 0.000 1.038 261 T CA 1.616 63.743 62.100 0.045 0.000 1.144 261 T CB -0.325 68.568 68.868 0.042 0.000 0.866 261 T HN 0.495 nan 8.240 nan 0.000 0.434 262 S N 1.170 116.943 115.700 0.121 0.000 2.374 262 S HA -0.207 4.263 4.470 -0.001 0.000 0.227 262 S C 2.132 176.801 174.600 0.115 0.000 1.037 262 S CA 1.421 59.717 58.200 0.159 0.000 1.024 262 S CB -0.348 63.054 63.200 0.337 0.000 0.861 262 S HN 0.529 nan 8.310 nan 0.000 0.456 263 Q N 0.136 120.004 119.800 0.113 0.000 2.046 263 Q HA -0.041 4.298 4.340 -0.001 0.000 0.200 263 Q C 2.282 178.350 176.000 0.114 0.000 0.975 263 Q CA 1.105 56.983 55.803 0.125 0.000 0.836 263 Q CB -0.176 28.650 28.738 0.147 0.000 0.896 263 Q HN 0.414 nan 8.270 nan 0.000 0.428 264 M N -0.029 119.629 119.600 0.096 0.000 2.067 264 M HA -0.131 4.349 4.480 -0.001 0.000 0.260 264 M C 2.115 178.411 176.300 -0.008 0.000 1.069 264 M CA 1.415 56.781 55.300 0.111 0.000 1.117 264 M CB -0.649 31.982 32.600 0.051 0.000 1.334 264 M HN 0.283 nan 8.290 nan 0.000 0.407 265 V N 0.154 119.992 119.914 -0.127 0.000 2.515 265 V HA -0.185 3.934 4.120 -0.001 0.000 0.250 265 V C 2.224 177.993 176.094 -0.542 0.000 1.058 265 V CA 2.196 64.253 62.300 -0.404 0.000 1.064 265 V CB -0.317 31.238 31.823 -0.446 0.000 0.675 265 V HN 0.585 nan 8.190 nan 0.000 0.461 266 S N -0.431 115.171 115.700 -0.163 0.000 2.383 266 S HA -0.176 4.293 4.470 -0.001 0.000 0.227 266 S C 1.908 176.561 174.600 0.088 0.000 1.026 266 S CA 1.864 60.088 58.200 0.040 0.000 0.981 266 S CB -0.386 62.893 63.200 0.131 0.000 0.818 266 S HN 0.729 nan 8.310 nan 0.000 0.472 267 T N 2.099 116.706 114.554 0.089 0.000 2.777 267 T HA -0.040 4.310 4.350 -0.001 0.000 0.266 267 T C 1.945 176.745 174.700 0.166 0.000 1.040 267 T CA 1.086 63.268 62.100 0.137 0.000 1.141 267 T CB -0.346 68.617 68.868 0.158 0.000 0.868 267 T HN 0.189 nan 8.240 nan 0.000 0.444 268 V N 1.129 121.114 119.914 0.119 0.000 2.295 268 V HA -0.128 3.992 4.120 -0.001 0.000 0.246 268 V C 2.222 178.447 176.094 0.218 0.000 1.049 268 V CA 1.531 63.898 62.300 0.111 0.000 1.024 268 V CB -0.784 30.991 31.823 -0.080 0.000 0.648 268 V HN 0.363 nan 8.190 nan 0.000 0.447 269 F N 0.886 120.902 119.950 0.110 0.000 2.161 269 F HA -0.166 4.360 4.527 -0.001 0.000 0.300 269 F C 2.298 178.135 175.800 0.062 0.000 1.089 269 F CA 1.568 59.621 58.000 0.087 0.000 1.282 269 F CB -1.135 37.905 39.000 0.066 0.000 1.010 269 F HN 0.306 nan 8.300 nan 0.000 0.485 270 D N -0.276 120.260 120.400 0.227 0.000 2.117 270 D HA -0.114 4.525 4.640 -0.001 0.000 0.197 270 D C 2.541 178.846 176.300 0.008 0.000 0.987 270 D CA 1.560 55.604 54.000 0.073 0.000 0.829 270 D CB -0.627 40.190 40.800 0.029 0.000 0.961 270 D HN 0.202 nan 8.370 nan 0.000 0.460 271 G N 0.539 109.402 108.800 0.106 0.000 2.476 271 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.218 271 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.218 271 G C 1.817 176.798 174.900 0.136 0.000 1.164 271 G CA 0.971 46.163 45.100 0.154 0.000 0.768 271 G HN 0.391 nan 8.290 nan 0.000 0.560 272 I N 1.428 122.174 120.570 0.293 0.000 2.208 272 I HA -0.229 3.940 4.170 -0.001 0.000 0.245 272 I C 3.299 179.445 176.117 0.048 0.000 1.097 272 I CA 1.065 62.536 61.300 0.284 0.000 1.363 272 I CB -0.232 37.976 38.000 0.347 0.000 1.051 272 I HN 0.259 nan 8.210 nan 0.000 0.413 273 A N 0.630 123.449 122.820 -0.002 0.000 1.972 273 A HA -0.189 4.131 4.320 -0.001 0.000 0.219 273 A C 2.303 179.748 177.584 -0.232 0.000 1.169 273 A CA 1.427 53.412 52.037 -0.087 0.000 0.635 273 A CB -0.537 18.417 19.000 -0.078 0.000 0.810 273 A HN 0.362 nan 8.150 nan 0.000 0.446 274 R N -1.728 118.540 120.500 -0.386 0.000 2.307 274 R HA 0.018 4.358 4.340 -0.001 0.000 0.199 274 R C 0.499 176.300 176.300 -0.831 0.000 1.000 274 R CA 0.940 56.658 56.100 -0.638 0.000 1.023 274 R CB -0.088 29.775 30.300 -0.728 0.000 0.908 274 R HN 0.723 nan 8.270 nan 0.000 0.473 275 H N -1.615 117.053 119.070 -0.671 0.000 3.058 275 H HA 0.082 4.638 4.556 -0.001 0.000 0.266 275 H C 0.277 175.415 175.328 -0.317 0.000 1.135 275 H CA -0.079 55.464 56.048 -0.841 0.000 1.174 275 H CB 0.762 29.441 29.762 -1.804 0.000 1.581 275 H HN 0.052 nan 8.280 nan 0.000 0.553 276 T N -1.657 112.857 114.554 -0.067 0.000 2.813 276 T HA 0.053 4.402 4.350 -0.001 0.000 0.297 276 T C -1.434 173.368 174.700 0.170 0.000 1.036 276 T CA -1.594 60.561 62.100 0.091 0.000 1.044 276 T CB 1.283 70.189 68.868 0.063 0.000 0.993 276 T HN -0.144 nan 8.240 nan 0.000 0.535 277 P HA -0.123 nan 4.420 nan 0.000 0.216 277 P C 1.296 178.690 177.300 0.157 0.000 1.154 277 P CA 1.217 64.425 63.100 0.181 0.000 0.865 277 P CB 0.020 31.789 31.700 0.115 0.000 0.789 278 E N -0.773 119.494 120.200 0.112 0.000 2.051 278 E HA -0.106 4.244 4.350 -0.001 0.000 0.192 278 E C 2.329 179.019 176.600 0.150 0.000 0.991 278 E CA 1.554 58.018 56.400 0.107 0.000 0.799 278 E CB -1.410 28.331 29.700 0.068 0.000 0.748 278 E HN 0.211 nan 8.360 nan 0.000 0.449 279 G N 0.835 109.707 108.800 0.120 0.000 2.476 279 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.218 279 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.218 279 G C 1.318 176.341 174.900 0.206 0.000 1.164 279 G CA 1.192 46.408 45.100 0.194 0.000 0.768 279 G HN 0.294 nan 8.290 nan 0.000 0.560 280 H N 0.666 119.831 119.070 0.158 0.000 2.389 280 H HA 0.043 4.599 4.556 -0.001 0.000 0.299 280 H C 2.945 178.326 175.328 0.088 0.000 1.081 280 H CA 1.158 57.270 56.048 0.106 0.000 1.345 280 H CB -0.353 29.441 29.762 0.052 0.000 1.393 280 H HN 0.405 nan 8.280 nan 0.000 0.520 281 A N 0.901 123.847 122.820 0.211 0.000 1.933 281 A HA -0.168 4.151 4.320 -0.001 0.000 0.218 281 A C 2.263 179.913 177.584 0.111 0.000 1.175 281 A CA 1.099 53.216 52.037 0.132 0.000 0.628 281 A CB -0.920 18.148 19.000 0.114 0.000 0.814 281 A HN 0.343 nan 8.150 nan 0.000 0.444 282 F N 0.562 120.508 119.950 -0.007 0.000 2.146 282 F HA -0.126 4.401 4.527 -0.001 0.000 0.298 282 F C 2.202 177.897 175.800 -0.175 0.000 1.096 282 F CA 1.819 59.760 58.000 -0.098 0.000 1.275 282 F CB -0.303 38.632 39.000 -0.109 0.000 1.008 282 F HN 0.023 nan 8.300 nan 0.000 0.480 283 V N 0.632 120.462 119.914 -0.140 0.000 2.295 283 V HA -0.323 3.797 4.120 -0.001 0.000 0.246 283 V C 2.767 178.743 176.094 -0.197 0.000 1.049 283 V CA 1.905 64.062 62.300 -0.238 0.000 1.024 283 V CB -1.543 30.271 31.823 -0.016 0.000 0.648 283 V HN 0.486 nan 8.190 nan 0.000 0.447 284 A N -0.537 122.232 122.820 -0.085 0.000 1.933 284 A HA -0.225 4.095 4.320 -0.001 0.000 0.218 284 A C 2.380 179.894 177.584 -0.116 0.000 1.175 284 A CA 2.468 54.464 52.037 -0.070 0.000 0.628 284 A CB -0.894 18.099 19.000 -0.012 0.000 0.814 284 A HN 0.521 nan 8.150 nan 0.000 0.444 285 T N 0.241 114.705 114.554 -0.149 0.000 2.777 285 T HA 0.003 4.352 4.350 -0.001 0.000 0.266 285 T C 2.236 176.814 174.700 -0.205 0.000 1.040 285 T CA 1.493 63.519 62.100 -0.123 0.000 1.141 285 T CB -0.438 68.342 68.868 -0.147 0.000 0.868 285 T HN 0.597 nan 8.240 nan 0.000 0.444 286 A N 1.457 124.024 122.820 -0.423 0.000 1.933 286 A HA -0.108 4.212 4.320 -0.001 0.000 0.218 286 A C 2.363 179.835 177.584 -0.186 0.000 1.175 286 A CA 1.483 53.302 52.037 -0.363 0.000 0.628 286 A CB -0.398 18.321 19.000 -0.469 0.000 0.814 286 A HN 0.209 nan 8.150 nan 0.000 0.444 287 R N -0.441 119.955 120.500 -0.174 0.000 2.090 287 R HA -0.005 4.334 4.340 -0.001 0.000 0.228 287 R C 2.123 178.335 176.300 -0.148 0.000 1.110 287 R CA 1.545 57.569 56.100 -0.128 0.000 0.973 287 R CB -0.429 29.810 30.300 -0.101 0.000 0.869 287 R HN 0.799 nan 8.270 nan 0.000 0.440 288 E N -0.726 119.351 120.200 -0.205 0.000 2.046 288 E HA -0.146 4.204 4.350 -0.001 0.000 0.190 288 E C 0.861 177.209 176.600 -0.421 0.000 0.982 288 E CA 1.063 57.252 56.400 -0.353 0.000 0.800 288 E CB 0.100 29.494 29.700 -0.509 0.000 0.756 288 E HN 0.483 nan 8.360 nan 0.000 0.449 289 H N -0.992 118.016 119.070 -0.103 0.000 2.652 289 H HA 0.292 4.847 4.556 -0.001 0.000 0.274 289 H C 0.588 175.862 175.328 -0.090 0.000 1.021 289 H CA 0.576 56.568 56.048 -0.092 0.000 1.187 289 H CB 1.219 30.919 29.762 -0.104 0.000 1.505 289 H HN 0.293 nan 8.280 nan 0.000 0.530 290 G N 0.924 109.716 108.800 -0.013 0.000 2.705 290 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.686 290 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.686 290 G C 0.057 174.940 174.900 -0.028 0.000 1.285 290 G CA -0.117 44.978 45.100 -0.007 0.000 0.800 290 G HN 0.251 nan 8.290 nan 0.000 0.611 291 F N 2.425 122.280 119.950 -0.157 0.000 2.146 291 F HA 0.157 4.684 4.527 -0.001 0.000 0.298 291 F C 3.112 178.839 175.800 -0.121 0.000 1.096 291 F CA 3.151 61.030 58.000 -0.201 0.000 1.275 291 F CB -0.258 38.642 39.000 -0.165 0.000 1.008 291 F HN 0.891 nan 8.300 nan 0.000 0.480 292 R N 0.495 121.011 120.500 0.025 0.000 2.083 292 R HA -0.198 4.141 4.340 -0.001 0.000 0.237 292 R C 2.006 178.236 176.300 -0.118 0.000 1.137 292 R CA 1.931 58.006 56.100 -0.042 0.000 0.951 292 R CB -1.748 28.562 30.300 0.018 0.000 0.851 292 R HN 0.482 nan 8.270 nan 0.000 0.434 293 E N 0.171 120.311 120.200 -0.099 0.000 2.106 293 E HA 0.057 4.407 4.350 -0.001 0.000 0.192 293 E C 2.220 178.715 176.600 -0.174 0.000 0.984 293 E CA 1.446 57.779 56.400 -0.111 0.000 0.806 293 E CB -0.404 29.253 29.700 -0.071 0.000 0.750 293 E HN 0.553 nan 8.360 nan 0.000 0.458 294 A N 0.109 122.772 122.820 -0.263 0.000 1.902 294 A HA -0.141 4.179 4.320 -0.001 0.000 0.217 294 A C 2.484 179.969 177.584 -0.165 0.000 1.181 294 A CA 1.651 53.477 52.037 -0.352 0.000 0.623 294 A CB -0.779 17.727 19.000 -0.823 0.000 0.818 294 A HN 0.204 nan 8.150 nan 0.000 0.443 295 V N -0.131 119.632 119.914 -0.252 0.000 2.343 295 V HA -0.243 3.876 4.120 -0.001 0.000 0.247 295 V C 2.643 178.685 176.094 -0.087 0.000 1.051 295 V CA 2.237 64.443 62.300 -0.158 0.000 1.036 295 V CB -0.762 30.894 31.823 -0.278 0.000 0.654 295 V HN 0.636 nan 8.190 nan 0.000 0.451 296 R N -0.018 120.428 120.500 -0.090 0.000 2.081 296 R HA -0.156 4.184 4.340 -0.001 0.000 0.235 296 R C 2.520 178.765 176.300 -0.092 0.000 1.131 296 R CA 1.668 57.739 56.100 -0.047 0.000 0.960 296 R CB -0.144 30.137 30.300 -0.031 0.000 0.856 296 R HN 0.444 nan 8.270 nan 0.000 0.436 297 R N -0.422 120.015 120.500 -0.105 0.000 2.148 297 R HA -0.066 4.273 4.340 -0.001 0.000 0.223 297 R C 2.413 178.664 176.300 -0.082 0.000 1.088 297 R CA 0.928 56.960 56.100 -0.113 0.000 0.985 297 R CB -0.236 29.990 30.300 -0.123 0.000 0.880 297 R HN 0.216 nan 8.270 nan 0.000 0.451 298 R N 0.942 121.419 120.500 -0.038 0.000 2.066 298 R HA -0.130 4.210 4.340 -0.001 0.000 0.232 298 R C 0.782 177.041 176.300 -0.069 0.000 1.131 298 R CA 1.867 57.950 56.100 -0.027 0.000 0.955 298 R CB 0.085 30.378 30.300 -0.012 0.000 0.851 298 R HN 0.101 nan 8.270 nan 0.000 0.432 299 D N -0.123 120.230 120.400 -0.079 0.000 2.271 299 D HA -0.087 4.552 4.640 -0.001 0.000 0.206 299 D C 1.565 177.761 176.300 -0.174 0.000 0.967 299 D CA 0.414 54.373 54.000 -0.069 0.000 0.867 299 D CB -0.059 40.741 40.800 0.001 0.000 0.960 299 D HN 0.324 nan 8.370 nan 0.000 0.509 300 E N 0.813 120.800 120.200 -0.355 0.000 2.085 300 E HA -0.154 4.195 4.350 -0.001 0.000 0.194 300 E C -0.847 175.514 176.600 -0.398 0.000 0.994 300 E CA 1.052 56.991 56.400 -0.769 0.000 0.801 300 E CB -0.560 28.741 29.700 -0.665 0.000 0.743 300 E HN 0.174 nan 8.360 nan 0.000 0.453 301 P HA -0.129 nan 4.420 nan 0.000 0.221 301 P C 1.056 178.310 177.300 -0.077 0.000 1.145 301 P CA 1.174 64.203 63.100 -0.119 0.000 0.795 301 P CB -0.038 31.613 31.700 -0.083 0.000 0.775 302 M N -2.682 116.875 119.600 -0.071 0.000 2.495 302 M HA 0.276 4.755 4.480 -0.001 0.000 0.237 302 M C 1.257 177.567 176.300 0.017 0.000 1.131 302 M CA 0.831 56.118 55.300 -0.021 0.000 1.032 302 M CB -0.891 31.701 32.600 -0.014 0.000 1.513 302 M HN 0.100 nan 8.290 nan 0.000 0.488 303 G N 2.664 111.483 108.800 0.031 0.000 2.168 303 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.257 303 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.257 303 G C -0.026 174.995 174.900 0.203 0.000 0.997 303 G CA 0.799 45.987 45.100 0.146 0.000 0.708 303 G HN 0.637 nan 8.290 nan 0.000 0.520 304 D N -0.458 120.075 120.400 0.222 0.000 2.599 304 D HA 0.124 4.764 4.640 -0.001 0.000 0.249 304 D C 0.644 177.038 176.300 0.157 0.000 1.313 304 D CA -0.233 53.848 54.000 0.134 0.000 0.815 304 D CB -0.732 40.102 40.800 0.056 0.000 1.077 304 D HN 0.579 nan 8.370 nan 0.000 0.492 305 H N 0.122 119.176 119.070 -0.028 0.000 2.871 305 H HA 0.456 5.012 4.556 -0.001 0.000 0.355 305 H C 1.324 176.634 175.328 -0.031 0.000 1.092 305 H CA 0.394 56.420 56.048 -0.036 0.000 1.420 305 H CB -0.060 29.678 29.762 -0.040 0.000 1.400 305 H HN 0.292 nan 8.280 nan 0.000 0.604 306 G N 2.185 110.986 108.800 0.002 0.000 2.514 306 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.265 306 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.265 306 G C 0.605 175.482 174.900 -0.038 0.000 1.150 306 G CA 0.356 45.423 45.100 -0.055 0.000 0.959 306 G HN 0.687 nan 8.290 nan 0.000 0.556 307 R N 1.362 121.839 120.500 -0.038 0.000 2.507 307 R HA 0.365 4.704 4.340 -0.001 0.000 0.298 307 R C 1.221 177.508 176.300 -0.022 0.000 0.999 307 R CA -0.035 56.062 56.100 -0.005 0.000 1.082 307 R CB -0.264 30.052 30.300 0.026 0.000 1.246 307 R HN 0.508 nan 8.270 nan 0.000 0.553 308 R N 0.026 120.494 120.500 -0.053 0.000 2.623 308 R HA 0.243 4.582 4.340 -0.001 0.000 0.271 308 R C 0.117 176.406 176.300 -0.018 0.000 1.043 308 R CA 0.377 56.446 56.100 -0.050 0.000 1.083 308 R CB 0.599 30.849 30.300 -0.083 0.000 0.974 308 R HN 0.135 nan 8.270 nan 0.000 0.436 309 A N 1.598 124.409 122.820 -0.016 0.000 2.313 309 A HA 0.152 4.471 4.320 -0.001 0.000 0.261 309 A C 0.570 178.151 177.584 -0.006 0.000 1.090 309 A CA -0.319 51.709 52.037 -0.015 0.000 0.807 309 A CB 0.749 19.737 19.000 -0.021 0.000 1.055 309 A HN 0.757 nan 8.150 nan 0.000 0.492 310 S N -0.239 115.454 115.700 -0.011 0.000 2.556 310 S HA 0.135 4.605 4.470 -0.001 0.000 0.216 310 S C 0.105 174.704 174.600 -0.000 0.000 0.970 310 S CA 0.680 58.880 58.200 -0.001 0.000 0.912 310 S CB -0.207 62.990 63.200 -0.005 0.000 0.790 310 S HN 0.916 nan 8.310 nan 0.000 0.504 311 D N 1.570 121.965 120.400 -0.010 0.000 2.737 311 D HA -0.141 4.498 4.640 -0.001 0.000 0.238 311 D C -0.150 176.155 176.300 0.007 0.000 1.157 311 D CA 0.171 54.169 54.000 -0.003 0.000 0.694 311 D CB -1.642 39.162 40.800 0.007 0.000 1.021 311 D HN 0.112 nan 8.370 nan 0.000 0.420 312 V N 0.000 119.910 119.914 -0.007 0.000 2.409 312 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 312 V CA 0.000 62.317 62.300 0.028 0.000 1.235 312 V CB 0.000 31.818 31.823 -0.009 0.000 1.184 312 V HN 0.000 nan 8.190 nan 0.000 0.556