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 3k1f_1_E DATA FIRST_RESID 2 DATA SEQUENCE DQENERNISR LWRAFRTVKE MVKDRGYFIT QEEVELPLED FKAKYCDSMG DATA SEQUENCE RPQRKMMSFQ ANPTEESISK FPDMGSLWVE FCDEPSVGVK TMKTFVIHIQ DATA SEQUENCE EKNFQTGIFV YQNNITPSAM KLVPSIPPAT IETFNEAALV VNITHHELVP DATA SEQUENCE KHIRLSSDEK RELLKRYRLK ESQLPRIQRA DPVALYLGLK RGEVVKIIRK DATA SEQUENCE SETSGRYASY RICM 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.295 176.300 -0.008 0.000 2.045 2 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 2 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 3 Q N 0.702 120.498 119.800 -0.006 0.000 0.749 3 Q HA -0.227 4.113 4.340 0.000 0.000 0.182 3 Q C -0.739 175.261 176.000 -0.000 0.000 1.126 3 Q CA 1.193 56.994 55.803 -0.003 0.000 0.197 3 Q CB -0.609 28.127 28.738 -0.004 0.000 5.540 3 Q HN 0.035 nan 8.270 nan 0.000 0.300 4 E N -0.029 120.172 120.200 0.002 0.000 2.481 4 E HA 0.110 4.460 4.350 0.000 0.000 0.198 4 E C 0.928 177.533 176.600 0.008 0.000 1.027 4 E CA 0.321 56.724 56.400 0.005 0.000 0.900 4 E CB -0.156 29.548 29.700 0.006 0.000 0.993 4 E HN 0.529 nan 8.360 nan 0.000 0.482 5 N N 1.260 119.964 118.700 0.005 0.000 2.354 5 N HA -0.133 4.607 4.740 0.000 0.000 0.179 5 N C 1.571 177.088 175.510 0.011 0.000 1.021 5 N CA 0.509 53.563 53.050 0.007 0.000 0.887 5 N CB 0.379 38.867 38.487 0.002 0.000 0.974 5 N HN 0.269 nan 8.380 nan 0.000 0.437 6 E N 1.061 121.265 120.200 0.007 0.000 2.058 6 E HA -0.228 4.122 4.350 0.000 0.000 0.194 6 E C 2.057 178.669 176.600 0.019 0.000 0.997 6 E CA 1.400 57.803 56.400 0.005 0.000 0.801 6 E CB 0.023 29.721 29.700 -0.003 0.000 0.746 6 E HN 0.477 nan 8.360 nan 0.000 0.450 7 R N 0.415 120.928 120.500 0.022 0.000 2.148 7 R HA -0.049 4.291 4.340 0.000 0.000 0.227 7 R C 2.168 178.494 176.300 0.044 0.000 1.103 7 R CA 1.436 57.556 56.100 0.033 0.000 0.983 7 R CB -0.532 29.784 30.300 0.026 0.000 0.874 7 R HN 0.102 nan 8.270 nan 0.000 0.451 8 N N 1.173 119.894 118.700 0.036 0.000 2.309 8 N HA -0.079 4.661 4.740 0.000 0.000 0.182 8 N C 1.611 177.158 175.510 0.062 0.000 1.018 8 N CA 1.076 54.149 53.050 0.039 0.000 0.876 8 N CB 0.078 38.581 38.487 0.027 0.000 0.972 8 N HN 0.323 nan 8.380 nan 0.000 0.434 9 I N -0.115 120.499 120.570 0.073 0.000 2.333 9 I HA -0.171 3.999 4.170 0.000 0.000 0.246 9 I C 2.534 178.752 176.117 0.170 0.000 1.106 9 I CA 0.540 61.913 61.300 0.122 0.000 1.411 9 I CB -0.340 37.712 38.000 0.086 0.000 1.082 9 I HN 0.056 nan 8.210 nan 0.000 0.420 10 S N 0.868 116.648 115.700 0.133 0.000 2.359 10 S HA -0.210 4.260 4.470 0.000 0.000 0.224 10 S C 2.253 176.999 174.600 0.243 0.000 1.035 10 S CA 1.514 59.840 58.200 0.211 0.000 1.018 10 S CB -0.177 63.106 63.200 0.139 0.000 0.876 10 S HN 0.290 nan 8.310 nan 0.000 0.448 11 R N -0.041 120.533 120.500 0.123 0.000 2.073 11 R HA -0.034 4.306 4.340 0.000 0.000 0.234 11 R C 2.403 178.721 176.300 0.031 0.000 1.134 11 R CA 1.560 57.696 56.100 0.059 0.000 0.952 11 R CB -0.642 29.677 30.300 0.032 0.000 0.850 11 R HN 0.419 nan 8.270 nan 0.000 0.433 12 L N 0.086 121.342 121.223 0.054 0.000 2.083 12 L HA -0.152 4.188 4.340 0.000 0.000 0.209 12 L C 2.022 178.850 176.870 -0.070 0.000 1.083 12 L CA 1.591 56.443 54.840 0.021 0.000 0.752 12 L CB -0.492 41.607 42.059 0.066 0.000 0.899 12 L HN 0.263 nan 8.230 nan 0.000 0.433 13 W N 0.538 121.650 121.300 -0.314 0.000 2.358 13 W HA -0.158 4.502 4.660 0.000 0.000 0.303 13 W C 2.520 178.826 176.519 -0.354 0.000 1.208 13 W CA 1.596 58.540 57.345 -0.667 0.000 1.274 13 W CB -0.201 28.945 29.460 -0.524 0.000 1.138 13 W HN -0.019 nan 8.180 nan 0.000 0.515 14 R N 0.187 120.457 120.500 -0.383 0.000 2.081 14 R HA -0.121 4.219 4.340 0.000 0.000 0.235 14 R C 2.346 178.440 176.300 -0.343 0.000 1.131 14 R CA 1.640 57.439 56.100 -0.502 0.000 0.960 14 R CB -1.159 28.989 30.300 -0.253 0.000 0.856 14 R HN 0.314 nan 8.270 nan 0.000 0.436 15 A N 0.540 123.249 122.820 -0.185 0.000 1.933 15 A HA -0.179 4.141 4.320 0.000 0.000 0.218 15 A C 1.913 179.475 177.584 -0.036 0.000 1.175 15 A CA 0.970 52.953 52.037 -0.090 0.000 0.628 15 A CB -0.554 18.437 19.000 -0.016 0.000 0.814 15 A HN 0.292 nan 8.150 nan 0.000 0.444 16 F N 0.525 120.300 119.950 -0.293 0.000 2.113 16 F HA -0.097 4.431 4.527 0.000 0.000 0.297 16 F C 2.362 177.976 175.800 -0.310 0.000 1.103 16 F CA 1.722 59.534 58.000 -0.313 0.000 1.248 16 F CB -0.351 38.324 39.000 -0.543 0.000 0.999 16 F HN 0.193 nan 8.300 nan 0.000 0.475 17 R N -0.426 119.799 120.500 -0.458 0.000 2.091 17 R HA -0.148 4.192 4.340 0.000 0.000 0.238 17 R C 1.957 178.035 176.300 -0.370 0.000 1.136 17 R CA 2.018 57.817 56.100 -0.502 0.000 0.959 17 R CB -0.683 29.245 30.300 -0.621 0.000 0.856 17 R HN 0.251 nan 8.270 nan 0.000 0.437 18 T N 0.368 114.742 114.554 -0.300 0.000 2.867 18 T HA -0.064 4.286 4.350 0.000 0.000 0.268 18 T C 1.784 176.387 174.700 -0.162 0.000 1.057 18 T CA 1.108 63.081 62.100 -0.211 0.000 1.136 18 T CB -0.009 68.753 68.868 -0.176 0.000 0.874 18 T HN 0.031 nan 8.240 nan 0.000 0.466 19 V N 1.522 121.356 119.914 -0.132 0.000 2.307 19 V HA -0.130 3.990 4.120 0.000 0.000 0.245 19 V C 2.577 178.600 176.094 -0.118 0.000 1.045 19 V CA 1.395 63.661 62.300 -0.056 0.000 1.024 19 V CB -0.345 31.589 31.823 0.185 0.000 0.651 19 V HN 0.401 nan 8.190 nan 0.000 0.449 20 K N -0.069 120.170 120.400 -0.269 0.000 2.063 20 K HA -0.228 4.092 4.320 0.000 0.000 0.208 20 K C 2.072 178.555 176.600 -0.194 0.000 1.048 20 K CA 1.712 57.814 56.287 -0.308 0.000 0.928 20 K CB -0.292 31.923 32.500 -0.475 0.000 0.713 20 K HN 0.574 nan 8.250 nan 0.000 0.442 21 E N 0.549 120.641 120.200 -0.180 0.000 2.072 21 E HA -0.129 4.221 4.350 0.000 0.000 0.191 21 E C 2.054 178.605 176.600 -0.082 0.000 0.985 21 E CA 0.765 57.110 56.400 -0.092 0.000 0.801 21 E CB -0.044 29.601 29.700 -0.091 0.000 0.750 21 E HN 0.207 nan 8.360 nan 0.000 0.452 22 M N 0.746 120.213 119.600 -0.221 0.000 2.117 22 M HA -0.157 4.323 4.480 0.000 0.000 0.262 22 M C 2.189 178.335 176.300 -0.257 0.000 1.065 22 M CA 1.246 56.238 55.300 -0.514 0.000 1.114 22 M CB 0.019 32.237 32.600 -0.636 0.000 1.361 22 M HN 0.033 nan 8.290 nan 0.000 0.408 23 V N 0.540 120.386 119.914 -0.114 0.000 2.244 23 V HA -0.303 3.817 4.120 0.000 0.000 0.244 23 V C 2.331 178.469 176.094 0.072 0.000 1.042 23 V CA 2.098 64.406 62.300 0.013 0.000 1.006 23 V CB -0.807 31.046 31.823 0.051 0.000 0.641 23 V HN 0.491 nan 8.190 nan 0.000 0.446 24 K N -0.138 120.270 120.400 0.013 0.000 2.063 24 K HA -0.264 4.056 4.320 0.000 0.000 0.208 24 K C 1.817 178.451 176.600 0.057 0.000 1.048 24 K CA 2.251 58.556 56.287 0.030 0.000 0.928 24 K CB -0.268 32.221 32.500 -0.019 0.000 0.713 24 K HN 0.486 nan 8.250 nan 0.000 0.442 25 D N -0.331 120.098 120.400 0.048 0.000 2.144 25 D HA -0.140 4.500 4.640 0.000 0.000 0.199 25 D C 1.857 178.199 176.300 0.070 0.000 0.984 25 D CA 0.964 55.014 54.000 0.084 0.000 0.834 25 D CB -0.031 40.864 40.800 0.159 0.000 0.955 25 D HN 0.169 nan 8.370 nan 0.000 0.465 26 R N -0.821 119.704 120.500 0.041 0.000 2.152 26 R HA -0.075 4.265 4.340 0.000 0.000 0.232 26 R C 1.221 177.516 176.300 -0.008 0.000 1.117 26 R CA 1.543 57.670 56.100 0.044 0.000 0.981 26 R CB 0.109 30.479 30.300 0.116 0.000 0.870 26 R HN 0.342 nan 8.270 nan 0.000 0.451 27 G N -2.240 106.569 108.800 0.015 0.000 2.624 27 G HA2 -0.205 3.755 3.960 0.000 0.000 0.190 27 G HA3 -0.205 3.755 3.960 0.000 0.000 0.190 27 G C -0.419 174.447 174.900 -0.057 0.000 1.008 27 G CA -0.305 44.765 45.100 -0.050 0.000 0.731 27 G HN 0.216 nan 8.290 nan 0.000 0.478 28 Y N 0.714 121.055 120.300 0.069 0.000 2.610 28 Y HA 0.471 5.021 4.550 0.000 0.000 0.332 28 Y C 0.808 176.800 175.900 0.153 0.000 1.201 28 Y CA -0.363 57.805 58.100 0.113 0.000 1.465 28 Y CB 0.340 38.853 38.460 0.089 0.000 1.283 28 Y HN 0.162 nan 8.280 nan 0.000 0.563 29 F N 4.805 124.868 119.950 0.189 0.000 2.538 29 F HA 0.430 4.957 4.527 0.000 0.000 0.371 29 F C -0.446 175.415 175.800 0.102 0.000 1.087 29 F CA -0.542 57.529 58.000 0.118 0.000 1.250 29 F CB -0.106 38.954 39.000 0.100 0.000 1.110 29 F HN 0.370 nan 8.300 nan 0.000 0.570 30 I N 3.648 123.751 120.570 -0.779 0.000 2.908 30 I HA 0.197 4.367 4.170 0.000 0.000 0.300 30 I C -0.655 175.007 176.117 -0.758 0.000 1.385 30 I CA -0.619 60.256 61.300 -0.709 0.000 1.004 30 I CB 2.544 40.349 38.000 -0.325 0.000 1.309 30 I HN 0.707 nan 8.210 nan 0.000 0.449 31 T N 0.881 115.119 114.554 -0.526 0.000 2.882 31 T HA 0.185 4.535 4.350 0.000 0.000 0.287 31 T C 0.551 175.151 174.700 -0.167 0.000 1.014 31 T CA -0.233 61.694 62.100 -0.288 0.000 1.049 31 T CB 1.532 70.300 68.868 -0.166 0.000 1.001 31 T HN 0.628 nan 8.240 nan 0.000 0.525 32 Q N 0.358 120.110 119.800 -0.080 0.000 2.224 32 Q HA -0.067 4.273 4.340 0.000 0.000 0.203 32 Q C 1.933 177.908 176.000 -0.042 0.000 0.970 32 Q CA 1.649 57.425 55.803 -0.045 0.000 0.865 32 Q CB -0.331 28.403 28.738 -0.007 0.000 0.922 32 Q HN 0.867 nan 8.270 nan 0.000 0.445 33 E N 0.098 120.275 120.200 -0.038 0.000 2.072 33 E HA -0.123 4.227 4.350 0.000 0.000 0.190 33 E C 1.676 178.257 176.600 -0.031 0.000 0.982 33 E CA 1.204 57.593 56.400 -0.018 0.000 0.803 33 E CB 0.016 29.714 29.700 -0.003 0.000 0.755 33 E HN 0.448 nan 8.360 nan 0.000 0.453 34 E N -0.206 119.946 120.200 -0.080 0.000 2.204 34 E HA -0.137 4.213 4.350 0.000 0.000 0.194 34 E C 1.914 178.417 176.600 -0.161 0.000 0.989 34 E CA 0.790 57.121 56.400 -0.116 0.000 0.824 34 E CB 0.162 29.747 29.700 -0.193 0.000 0.756 34 E HN 0.091 nan 8.360 nan 0.000 0.477 35 V N 1.348 121.172 119.914 -0.150 0.000 2.221 35 V HA -0.223 3.897 4.120 0.000 0.000 0.242 35 V C 1.150 177.173 176.094 -0.120 0.000 1.041 35 V CA 1.658 63.863 62.300 -0.159 0.000 0.995 35 V CB -0.313 31.445 31.823 -0.109 0.000 0.635 35 V HN 0.184 nan 8.190 nan 0.000 0.448 36 E N 0.849 121.018 120.200 -0.051 0.000 2.773 36 E HA 0.139 4.489 4.350 0.000 0.000 0.302 36 E C -0.309 176.332 176.600 0.068 0.000 1.574 36 E CA -0.296 56.106 56.400 0.002 0.000 1.775 36 E CB -0.166 29.545 29.700 0.019 0.000 1.413 36 E HN 0.268 nan 8.360 nan 0.000 0.471 37 L N 2.152 123.428 121.223 0.087 0.000 2.369 37 L HA 0.208 4.548 4.340 0.000 0.000 0.279 37 L C -2.356 174.760 176.870 0.409 0.000 1.108 37 L CA -1.808 53.159 54.840 0.212 0.000 0.852 37 L CB 0.329 42.533 42.059 0.242 0.000 1.169 37 L HN -0.013 nan 8.230 nan 0.000 0.452 38 P HA 0.038 nan 4.420 nan 0.000 0.271 38 P C 0.657 178.025 177.300 0.114 0.000 1.218 38 P CA -0.439 62.818 63.100 0.262 0.000 0.780 38 P CB 0.728 32.495 31.700 0.112 0.000 0.901 39 L N 2.509 123.472 121.223 -0.434 0.000 1.976 39 L HA -0.273 4.067 4.340 0.000 0.000 0.223 39 L C 1.821 178.454 176.870 -0.394 0.000 1.081 39 L CA 2.156 56.312 54.840 -1.139 0.000 0.784 39 L CB -0.794 40.545 42.059 -1.200 0.000 0.896 39 L HN 0.329 nan 8.230 nan 0.000 0.438 40 E N -0.485 119.579 120.200 -0.226 0.000 2.285 40 E HA -0.138 4.212 4.350 0.000 0.000 0.194 40 E C 1.842 178.411 176.600 -0.051 0.000 0.997 40 E CA 1.138 57.468 56.400 -0.117 0.000 0.845 40 E CB -0.274 29.362 29.700 -0.107 0.000 0.782 40 E HN 0.680 nan 8.360 nan 0.000 0.491 41 D N 0.020 120.421 120.400 0.001 0.000 2.224 41 D HA -0.107 4.533 4.640 0.000 0.000 0.205 41 D C 1.526 177.885 176.300 0.098 0.000 0.965 41 D CA 0.477 54.502 54.000 0.041 0.000 0.852 41 D CB -0.218 40.627 40.800 0.074 0.000 0.947 41 D HN 0.152 nan 8.370 nan 0.000 0.494 42 F N 1.440 121.410 119.950 0.034 0.000 2.149 42 F HA 0.018 4.545 4.527 0.000 0.000 0.294 42 F C 1.954 177.789 175.800 0.057 0.000 1.095 42 F CA 1.026 59.115 58.000 0.148 0.000 1.276 42 F CB -0.007 39.175 39.000 0.304 0.000 1.023 42 F HN -0.290 nan 8.300 nan 0.000 0.480 43 K N 0.772 121.070 120.400 -0.170 0.000 2.063 43 K HA -0.101 4.219 4.320 0.000 0.000 0.208 43 K C 1.344 177.786 176.600 -0.263 0.000 1.048 43 K CA 1.180 57.300 56.287 -0.278 0.000 0.928 43 K CB -0.519 31.907 32.500 -0.123 0.000 0.713 43 K HN 0.307 nan 8.250 nan 0.000 0.442 44 A N 1.031 123.739 122.820 -0.187 0.000 2.728 44 A HA 0.046 4.366 4.320 0.000 0.000 0.258 44 A C 1.001 178.447 177.584 -0.230 0.000 1.454 44 A CA 0.240 52.174 52.037 -0.171 0.000 1.146 44 A CB -0.155 18.778 19.000 -0.112 0.000 0.985 44 A HN 0.346 nan 8.150 nan 0.000 0.603 45 K N -2.031 118.151 120.400 -0.365 0.000 2.614 45 K HA 0.137 4.457 4.320 0.000 0.000 0.183 45 K C -0.485 175.604 176.600 -0.853 0.000 1.792 45 K CA 0.306 56.247 56.287 -0.575 0.000 1.211 45 K CB 0.605 32.734 32.500 -0.617 0.000 1.735 45 K HN 0.459 nan 8.250 nan 0.000 0.587 46 Y N -0.346 119.661 120.300 -0.488 0.000 2.717 46 Y HA 0.332 4.882 4.550 0.000 0.000 0.250 46 Y C -0.071 175.579 175.900 -0.417 0.000 1.149 46 Y CA -0.849 56.945 58.100 -0.510 0.000 1.211 46 Y CB 1.057 39.054 38.460 -0.771 0.000 1.289 46 Y HN -0.085 nan 8.280 nan 0.000 0.552 47 C N 0.446 119.603 119.300 -0.239 0.000 2.848 47 C HA 0.487 4.947 4.460 0.000 0.000 0.317 47 C C 0.257 175.174 174.990 -0.121 0.000 1.260 47 C CA -1.035 57.884 59.018 -0.165 0.000 1.656 47 C CB 1.300 28.938 27.740 -0.169 0.000 2.174 47 C HN 0.595 nan 8.230 nan 0.000 0.479 48 D N 0.165 120.514 120.400 -0.085 0.000 2.478 48 D HA 0.283 4.923 4.640 0.000 0.000 0.274 48 D C 1.282 177.545 176.300 -0.061 0.000 1.234 48 D CA 0.164 54.124 54.000 -0.066 0.000 1.069 48 D CB 0.241 41.013 40.800 -0.047 0.000 1.113 48 D HN 0.533 nan 8.370 nan 0.000 0.571 49 S N -0.448 115.223 115.700 -0.048 0.000 2.368 49 S HA -0.377 4.093 4.470 0.000 0.000 0.226 49 S C 1.861 176.437 174.600 -0.041 0.000 1.044 49 S CA 1.849 60.024 58.200 -0.042 0.000 1.062 49 S CB -0.726 62.454 63.200 -0.033 0.000 0.931 49 S HN 0.610 nan 8.310 nan 0.000 0.440 50 M N 1.987 121.565 119.600 -0.036 0.000 2.193 50 M HA 0.272 4.752 4.480 0.000 0.000 0.265 50 M C 1.543 177.820 176.300 -0.039 0.000 1.071 50 M CA 1.864 57.145 55.300 -0.033 0.000 1.140 50 M CB -0.595 31.990 32.600 -0.026 0.000 1.369 50 M HN 0.708 nan 8.290 nan 0.000 0.423 51 G N 0.181 108.953 108.800 -0.045 0.000 2.174 51 G HA2 -0.081 3.879 3.960 0.000 0.000 0.140 51 G HA3 -0.081 3.879 3.960 0.000 0.000 0.140 51 G C -0.714 174.158 174.900 -0.046 0.000 1.031 51 G CA -0.477 44.591 45.100 -0.053 0.000 0.728 51 G HN 0.401 nan 8.290 nan 0.000 0.496 52 R N 1.100 121.577 120.500 -0.039 0.000 2.389 52 R HA 0.341 4.681 4.340 0.000 0.000 0.295 52 R C -2.508 173.769 176.300 -0.039 0.000 1.075 52 R CA -2.062 54.020 56.100 -0.029 0.000 1.005 52 R CB 0.232 30.519 30.300 -0.022 0.000 0.987 52 R HN 0.214 nan 8.270 nan 0.000 0.452 53 P HA 0.021 nan 4.420 nan 0.000 0.265 53 P C -0.708 176.564 177.300 -0.045 0.000 1.222 53 P CA 0.106 63.182 63.100 -0.041 0.000 0.767 53 P CB 0.447 32.146 31.700 -0.002 0.000 0.801 54 Q N 3.263 123.025 119.800 -0.064 0.000 2.566 54 Q HA 0.179 4.519 4.340 0.000 0.000 0.221 54 Q C 1.322 177.291 176.000 -0.053 0.000 1.195 54 Q CA -0.250 55.526 55.803 -0.044 0.000 0.967 54 Q CB 0.601 29.316 28.738 -0.039 0.000 1.337 54 Q HN 0.386 nan 8.270 nan 0.000 0.553 55 R N 0.929 121.398 120.500 -0.051 0.000 2.075 55 R HA -0.076 4.264 4.340 0.000 0.000 0.232 55 R C 1.441 177.726 176.300 -0.026 0.000 1.126 55 R CA 0.927 56.986 56.100 -0.068 0.000 0.963 55 R CB 0.229 30.511 30.300 -0.031 0.000 0.858 55 R HN 0.282 nan 8.270 nan 0.000 0.435 56 K N 0.383 120.788 120.400 0.008 0.000 2.520 56 K HA -0.158 4.162 4.320 0.000 0.000 0.197 56 K C 1.732 178.378 176.600 0.076 0.000 1.043 56 K CA 0.907 57.219 56.287 0.042 0.000 0.944 56 K CB -0.049 32.475 32.500 0.040 0.000 0.770 56 K HN 0.334 nan 8.250 nan 0.000 0.480 57 M N -0.300 119.340 119.600 0.066 0.000 2.394 57 M HA 0.017 4.497 4.480 0.000 0.000 0.266 57 M C 1.955 178.365 176.300 0.183 0.000 1.098 57 M CA 0.733 56.112 55.300 0.132 0.000 1.149 57 M CB 0.115 32.792 32.600 0.129 0.000 1.369 57 M HN 0.023 nan 8.290 nan 0.000 0.450 58 M N 0.149 119.720 119.600 -0.048 0.000 2.149 58 M HA -0.121 4.359 4.480 0.000 0.000 0.261 58 M C 0.623 176.960 176.300 0.062 0.000 1.064 58 M CA 0.697 55.716 55.300 -0.467 0.000 1.102 58 M CB -0.427 31.486 32.600 -1.145 0.000 1.369 58 M HN 0.077 nan 8.290 nan 0.000 0.408 59 S N 1.191 117.023 115.700 0.219 0.000 2.573 59 S HA 0.121 4.591 4.470 0.000 0.000 0.297 59 S C -0.365 174.216 174.600 -0.032 0.000 1.280 59 S CA 0.169 58.374 58.200 0.008 0.000 1.061 59 S CB -0.282 62.862 63.200 -0.093 0.000 0.812 59 S HN 0.306 nan 8.310 nan 0.000 0.500 60 F N -0.494 119.168 119.950 -0.480 0.000 2.686 60 F HA 0.621 5.148 4.527 0.000 0.000 0.311 60 F C -0.852 174.816 175.800 -0.219 0.000 1.128 60 F CA -1.260 56.635 58.000 -0.175 0.000 0.946 60 F CB 1.426 40.458 39.000 0.053 0.000 1.336 60 F HN 0.408 nan 8.300 nan 0.000 0.457 61 Q N 1.656 121.719 119.800 0.438 0.000 2.309 61 Q HA 0.816 5.156 4.340 0.000 0.000 0.264 61 Q C -1.588 174.655 176.000 0.404 0.000 1.008 61 Q CA -0.999 55.068 55.803 0.441 0.000 0.853 61 Q CB 2.114 31.225 28.738 0.622 0.000 1.314 61 Q HN 1.123 nan 8.270 nan 0.000 0.448 62 A N 3.803 126.789 122.820 0.276 0.000 2.498 62 A HA 0.733 5.053 4.320 0.000 0.000 0.298 62 A C -1.307 176.446 177.584 0.282 0.000 1.075 62 A CA -0.730 51.466 52.037 0.266 0.000 0.714 62 A CB 1.784 20.918 19.000 0.223 0.000 1.299 62 A HN 0.832 nan 8.150 nan 0.000 0.407 63 N N 0.095 119.039 118.700 0.407 0.000 2.357 63 N HA 0.582 5.322 4.740 0.000 0.000 0.284 63 N C -3.099 172.697 175.510 0.477 0.000 1.236 63 N CA -1.290 52.048 53.050 0.481 0.000 0.774 63 N CB 2.386 41.067 38.487 0.325 0.000 1.534 63 N HN 0.286 nan 8.380 nan 0.000 0.478 64 P HA 0.032 nan 4.420 nan 0.000 0.268 64 P C 0.026 177.381 177.300 0.091 0.000 1.208 64 P CA 0.067 63.189 63.100 0.036 0.000 0.777 64 P CB 0.233 31.893 31.700 -0.067 0.000 0.875 65 T N -1.445 113.147 114.554 0.064 0.000 2.788 65 T HA 0.121 4.471 4.350 0.000 0.000 0.287 65 T C 1.220 175.918 174.700 -0.004 0.000 1.007 65 T CA -0.483 61.638 62.100 0.035 0.000 1.005 65 T CB 0.440 69.357 68.868 0.081 0.000 1.012 65 T HN 0.307 nan 8.240 nan 0.000 0.530 66 E N 0.444 120.619 120.200 -0.041 0.000 2.049 66 E HA -0.211 4.139 4.350 0.000 0.000 0.198 66 E C 2.013 178.613 176.600 0.001 0.000 1.007 66 E CA 1.426 57.810 56.400 -0.027 0.000 0.809 66 E CB -0.371 29.303 29.700 -0.044 0.000 0.749 66 E HN 0.858 nan 8.360 nan 0.000 0.450 67 E N 1.143 121.349 120.200 0.010 0.000 2.049 67 E HA -0.180 4.170 4.350 0.000 0.000 0.198 67 E C 2.095 178.723 176.600 0.046 0.000 1.007 67 E CA 1.451 57.866 56.400 0.025 0.000 0.809 67 E CB -0.098 29.623 29.700 0.036 0.000 0.749 67 E HN 0.030 nan 8.360 nan 0.000 0.450 68 S N 0.444 116.180 115.700 0.059 0.000 2.419 68 S HA -0.139 4.331 4.470 0.000 0.000 0.235 68 S C 2.040 176.706 174.600 0.110 0.000 1.019 68 S CA 1.305 59.564 58.200 0.099 0.000 0.982 68 S CB -0.303 62.897 63.200 0.001 0.000 0.789 68 S HN 0.322 nan 8.310 nan 0.000 0.490 69 I N 0.735 121.340 120.570 0.058 0.000 2.439 69 I HA -0.097 4.073 4.170 0.000 0.000 0.251 69 I C 2.544 178.687 176.117 0.043 0.000 1.139 69 I CA 0.896 62.229 61.300 0.054 0.000 1.438 69 I CB -0.393 37.627 38.000 0.035 0.000 1.085 69 I HN 0.265 nan 8.210 nan 0.000 0.427 70 S N 1.079 116.793 115.700 0.024 0.000 2.345 70 S HA -0.149 4.321 4.470 0.000 0.000 0.220 70 S C 2.132 176.710 174.600 -0.036 0.000 1.031 70 S CA 1.211 59.409 58.200 -0.003 0.000 0.996 70 S CB -0.052 63.143 63.200 -0.008 0.000 0.882 70 S HN 0.280 nan 8.310 nan 0.000 0.445 71 K N -0.250 120.117 120.400 -0.054 0.000 2.002 71 K HA -0.022 4.298 4.320 0.000 0.000 0.209 71 K C -0.190 176.191 176.600 -0.365 0.000 1.048 71 K CA 0.950 57.097 56.287 -0.233 0.000 0.930 71 K CB -0.233 32.118 32.500 -0.248 0.000 0.714 71 K HN 0.415 nan 8.250 nan 0.000 0.438 72 F N 0.883 120.826 119.950 -0.012 0.000 2.359 72 F HA 0.253 4.780 4.527 0.000 0.000 0.370 72 F C -1.956 173.841 175.800 -0.005 0.000 1.077 72 F CA -2.384 55.612 58.000 -0.008 0.000 1.136 72 F CB 1.486 40.475 39.000 -0.018 0.000 1.387 72 F HN -0.064 nan 8.300 nan 0.000 0.468 73 P HA -0.050 nan 4.420 nan 0.000 0.237 73 P C 0.412 177.767 177.300 0.091 0.000 1.178 73 P CA 1.064 64.215 63.100 0.084 0.000 0.766 73 P CB 0.342 32.069 31.700 0.045 0.000 0.876 74 D N -1.773 118.700 120.400 0.122 0.000 2.433 74 D HA 0.099 4.740 4.640 0.000 0.000 0.211 74 D C 0.548 176.912 176.300 0.107 0.000 1.114 74 D CA -0.037 54.025 54.000 0.103 0.000 0.837 74 D CB 0.011 40.868 40.800 0.096 0.000 0.984 74 D HN 0.210 nan 8.370 nan 0.000 0.505 75 M N 2.170 121.837 119.600 0.112 0.000 2.842 75 M HA 0.119 4.599 4.480 0.000 0.000 0.314 75 M C 0.736 177.109 176.300 0.122 0.000 1.646 75 M CA 0.007 55.340 55.300 0.055 0.000 1.484 75 M CB 0.016 32.577 32.600 -0.067 0.000 1.727 75 M HN -0.078 nan 8.290 nan 0.000 0.468 76 G N 2.898 111.793 108.800 0.158 0.000 2.570 76 G HA2 0.168 4.128 3.960 0.000 0.000 0.276 76 G HA3 0.168 4.128 3.960 0.000 0.000 0.276 76 G C -0.470 174.604 174.900 0.290 0.000 1.346 76 G CA -0.704 44.505 45.100 0.182 0.000 1.034 76 G HN 0.686 nan 8.290 nan 0.000 0.512 77 S N -1.204 114.654 115.700 0.264 0.000 2.568 77 S HA 0.232 4.703 4.470 0.000 0.000 0.282 77 S C -0.185 174.592 174.600 0.295 0.000 1.338 77 S CA -0.113 58.300 58.200 0.355 0.000 1.045 77 S CB 1.016 64.464 63.200 0.414 0.000 0.873 77 S HN 0.485 nan 8.310 nan 0.000 0.516 78 L N 4.045 125.333 121.223 0.108 0.000 2.333 78 L HA 0.574 4.914 4.340 0.000 0.000 0.280 78 L C -1.272 175.463 176.870 -0.224 0.000 1.004 78 L CA -0.240 54.454 54.840 -0.244 0.000 0.820 78 L CB 1.002 42.532 42.059 -0.883 0.000 1.247 78 L HN 0.796 nan 8.230 nan 0.000 0.416 79 W N 7.332 128.251 121.300 -0.635 0.000 2.619 79 W HA 0.638 5.298 4.660 0.000 0.000 0.327 79 W C -2.016 174.199 176.519 -0.507 0.000 1.027 79 W CA -0.792 56.095 57.345 -0.764 0.000 1.233 79 W CB 1.852 30.442 29.460 -1.450 0.000 1.370 79 W HN 0.264 nan 8.180 nan 0.000 0.453 80 V N 5.610 124.701 119.914 -1.373 0.000 2.417 80 V HA 0.289 4.409 4.120 0.000 0.000 0.291 80 V C -0.050 175.120 176.094 -1.540 0.000 1.024 80 V CA -0.583 60.915 62.300 -1.337 0.000 0.861 80 V CB 1.520 32.458 31.823 -1.476 0.000 0.985 80 V HN 0.501 nan 8.190 nan 0.000 0.436 81 E N 3.445 122.976 120.200 -1.115 0.000 2.183 81 E HA 0.553 4.903 4.350 0.000 0.000 0.271 81 E C -1.888 174.071 176.600 -1.069 0.000 0.919 81 E CA -0.572 55.310 56.400 -0.863 0.000 0.781 81 E CB 1.767 31.126 29.700 -0.568 0.000 1.140 81 E HN 0.539 nan 8.360 nan 0.000 0.402 82 F N 2.513 122.190 119.950 -0.454 0.000 2.445 82 F HA 0.283 4.810 4.527 0.000 0.000 0.348 82 F C 0.075 175.675 175.800 -0.333 0.000 1.125 82 F CA -0.725 57.046 58.000 -0.381 0.000 0.983 82 F CB 1.236 40.075 39.000 -0.268 0.000 1.198 82 F HN 0.304 nan 8.300 nan 0.000 0.436 83 C N 3.894 123.029 119.300 -0.274 0.000 2.350 83 C HA 0.232 4.692 4.460 0.000 0.000 0.348 83 C C 1.540 176.487 174.990 -0.071 0.000 1.260 83 C CA -0.367 58.537 59.018 -0.189 0.000 1.966 83 C CB 0.312 27.885 27.740 -0.277 0.000 2.380 83 C HN 0.919 nan 8.230 nan 0.000 0.535 84 D N 1.636 122.021 120.400 -0.026 0.000 2.347 84 D HA -0.001 4.639 4.640 0.000 0.000 0.213 84 D C 0.305 176.608 176.300 0.005 0.000 0.985 84 D CA 0.586 54.582 54.000 -0.007 0.000 0.879 84 D CB 0.363 41.162 40.800 -0.001 0.000 0.919 84 D HN 0.712 nan 8.370 nan 0.000 0.526 85 E N 0.998 121.206 120.200 0.013 0.000 2.217 85 E HA 0.046 4.396 4.350 0.000 0.000 0.279 85 E C -1.632 174.993 176.600 0.042 0.000 1.068 85 E CA -1.568 54.851 56.400 0.033 0.000 0.882 85 E CB 1.473 31.204 29.700 0.051 0.000 1.039 85 E HN 0.101 nan 8.360 nan 0.000 0.418 86 P HA -0.146 nan 4.420 nan 0.000 0.215 86 P C 0.273 177.619 177.300 0.077 0.000 1.153 86 P CA 1.038 64.168 63.100 0.050 0.000 0.853 86 P CB 0.347 32.070 31.700 0.038 0.000 0.788 87 S N -0.289 115.451 115.700 0.067 0.000 2.474 87 S HA 0.362 4.832 4.470 0.000 0.000 0.321 87 S C -0.631 174.010 174.600 0.069 0.000 1.080 87 S CA -0.784 57.458 58.200 0.070 0.000 1.106 87 S CB 0.070 63.298 63.200 0.047 0.000 0.984 87 S HN -0.279 nan 8.310 nan 0.000 0.464 88 V N 5.496 125.466 119.914 0.093 0.000 2.385 88 V HA 0.527 4.647 4.120 0.000 0.000 0.269 88 V C 1.318 177.436 176.094 0.041 0.000 1.043 88 V CA -0.437 61.926 62.300 0.105 0.000 0.906 88 V CB 0.594 32.564 31.823 0.245 0.000 0.995 88 V HN 0.903 nan 8.190 nan 0.000 0.467 89 G N 2.341 111.161 108.800 0.032 0.000 2.580 89 G HA2 0.343 4.303 3.960 0.000 0.000 0.278 89 G HA3 0.343 4.303 3.960 0.000 0.000 0.278 89 G C 1.044 175.938 174.900 -0.009 0.000 1.212 89 G CA -0.039 45.065 45.100 0.006 0.000 0.939 89 G HN 0.561 nan 8.290 nan 0.000 0.513 90 V N 0.377 120.280 119.914 -0.018 0.000 2.469 90 V HA -0.155 3.965 4.120 0.000 0.000 0.251 90 V C 2.700 178.791 176.094 -0.005 0.000 1.064 90 V CA 2.444 64.729 62.300 -0.025 0.000 1.066 90 V CB -0.488 31.320 31.823 -0.024 0.000 0.667 90 V HN 0.692 nan 8.190 nan 0.000 0.461 91 K N 0.039 120.444 120.400 0.010 0.000 2.044 91 K HA -0.169 4.151 4.320 0.000 0.000 0.210 91 K C 2.009 178.635 176.600 0.042 0.000 1.049 91 K CA 2.204 58.505 56.287 0.023 0.000 0.927 91 K CB -1.502 31.012 32.500 0.025 0.000 0.713 91 K HN 0.608 nan 8.250 nan 0.000 0.443 92 T N 1.531 116.118 114.554 0.054 0.000 2.857 92 T HA -0.081 4.269 4.350 0.000 0.000 0.266 92 T C 1.892 176.661 174.700 0.115 0.000 1.048 92 T CA 1.078 63.235 62.100 0.095 0.000 1.139 92 T CB -0.168 68.772 68.868 0.121 0.000 0.874 92 T HN 0.025 nan 8.240 nan 0.000 0.455 93 M N 1.676 121.299 119.600 0.038 0.000 2.108 93 M HA -0.017 4.463 4.480 0.000 0.000 0.261 93 M C 1.994 178.343 176.300 0.081 0.000 1.066 93 M CA 1.597 56.900 55.300 0.006 0.000 1.107 93 M CB -0.417 32.124 32.600 -0.099 0.000 1.356 93 M HN -0.013 nan 8.290 nan 0.000 0.406 94 K N -1.002 119.430 120.400 0.053 0.000 2.057 94 K HA -0.062 4.258 4.320 0.000 0.000 0.206 94 K C 1.668 178.315 176.600 0.078 0.000 1.050 94 K CA 2.069 58.384 56.287 0.045 0.000 0.935 94 K CB -0.624 31.891 32.500 0.025 0.000 0.715 94 K HN 0.465 nan 8.250 nan 0.000 0.439 95 T N 0.479 115.100 114.554 0.112 0.000 2.746 95 T HA -0.135 4.215 4.350 0.000 0.000 0.267 95 T C 1.451 176.281 174.700 0.217 0.000 1.039 95 T CA 1.406 63.587 62.100 0.135 0.000 1.142 95 T CB -0.440 68.503 68.868 0.125 0.000 0.866 95 T HN 0.223 nan 8.240 nan 0.000 0.444 96 F N 1.979 121.990 119.950 0.101 0.000 2.084 96 F HA -0.065 4.462 4.527 0.000 0.000 0.296 96 F C 2.318 178.200 175.800 0.136 0.000 1.111 96 F CA 0.551 58.649 58.000 0.163 0.000 1.224 96 F CB -0.884 38.229 39.000 0.188 0.000 0.991 96 F HN -0.104 nan 8.300 nan 0.000 0.471 97 V N 0.571 120.475 119.914 -0.018 0.000 2.282 97 V HA -0.330 3.790 4.120 0.000 0.000 0.249 97 V C 2.441 178.475 176.094 -0.099 0.000 1.057 97 V CA 2.257 64.477 62.300 -0.133 0.000 1.032 97 V CB -0.699 31.090 31.823 -0.056 0.000 0.645 97 V HN 0.332 nan 8.190 nan 0.000 0.447 98 I N -0.627 119.930 120.570 -0.022 0.000 2.315 98 I HA -0.222 3.948 4.170 0.000 0.000 0.248 98 I C 2.369 178.472 176.117 -0.023 0.000 1.117 98 I CA 1.810 63.099 61.300 -0.019 0.000 1.404 98 I CB -0.587 37.418 38.000 0.008 0.000 1.071 98 I HN 0.462 nan 8.210 nan 0.000 0.419 99 H N 0.666 119.688 119.070 -0.080 0.000 2.321 99 H HA -0.129 4.427 4.556 0.000 0.000 0.300 99 H C 2.115 177.376 175.328 -0.112 0.000 1.087 99 H CA 2.031 58.014 56.048 -0.108 0.000 1.319 99 H CB -0.219 29.480 29.762 -0.106 0.000 1.379 99 H HN 0.293 nan 8.280 nan 0.000 0.501 100 I N 0.296 120.719 120.570 -0.245 0.000 2.286 100 I HA -0.267 3.903 4.170 0.000 0.000 0.248 100 I C 2.586 178.602 176.117 -0.168 0.000 1.115 100 I CA 1.295 62.524 61.300 -0.118 0.000 1.392 100 I CB -0.387 37.502 38.000 -0.184 0.000 1.065 100 I HN 0.410 nan 8.210 nan 0.000 0.418 101 Q N 0.619 120.319 119.800 -0.166 0.000 1.967 101 Q HA -0.237 4.104 4.340 0.000 0.000 0.202 101 Q C 2.261 178.152 176.000 -0.183 0.000 0.985 101 Q CA 1.825 57.541 55.803 -0.144 0.000 0.839 101 Q CB -0.145 28.531 28.738 -0.102 0.000 0.906 101 Q HN 0.510 nan 8.270 nan 0.000 0.423 102 E N 0.289 120.378 120.200 -0.184 0.000 2.072 102 E HA -0.134 4.216 4.350 0.000 0.000 0.191 102 E C 1.937 178.371 176.600 -0.277 0.000 0.985 102 E CA 0.598 56.888 56.400 -0.183 0.000 0.801 102 E CB 0.095 29.721 29.700 -0.122 0.000 0.750 102 E HN 0.043 nan 8.360 nan 0.000 0.452 103 K N 0.738 120.875 120.400 -0.438 0.000 2.439 103 K HA -0.043 4.277 4.320 0.000 0.000 0.197 103 K C -0.034 176.067 176.600 -0.831 0.000 1.041 103 K CA 0.129 56.034 56.287 -0.638 0.000 0.970 103 K CB -0.164 31.828 32.500 -0.847 0.000 0.773 103 K HN 0.152 nan 8.250 nan 0.000 0.479 104 N N 0.149 118.458 118.700 -0.651 0.000 2.441 104 N HA -0.212 4.528 4.740 0.000 0.000 0.292 104 N C -1.421 173.731 175.510 -0.597 0.000 1.378 104 N CA 0.652 53.416 53.050 -0.477 0.000 0.651 104 N CB -0.873 37.442 38.487 -0.287 0.000 0.926 104 N HN -0.025 nan 8.380 nan 0.000 0.517 105 F N 0.693 120.568 119.950 -0.124 0.000 2.593 105 F HA 0.258 4.785 4.527 0.000 0.000 0.320 105 F C 1.404 177.178 175.800 -0.044 0.000 1.060 105 F CA -0.699 57.262 58.000 -0.065 0.000 0.940 105 F CB 1.483 40.445 39.000 -0.064 0.000 1.268 105 F HN 0.299 nan 8.300 nan 0.000 0.475 106 Q N 0.279 120.201 119.800 0.205 0.000 2.287 106 Q HA 0.177 4.517 4.340 0.000 0.000 0.201 106 Q C -0.223 175.831 176.000 0.090 0.000 0.946 106 Q CA 1.061 56.934 55.803 0.118 0.000 0.868 106 Q CB 0.441 29.252 28.738 0.121 0.000 0.967 106 Q HN 0.671 nan 8.270 nan 0.000 0.516 107 T N 0.290 114.894 114.554 0.083 0.000 2.779 107 T HA 0.732 5.082 4.350 0.000 0.000 0.280 107 T C -0.395 174.279 174.700 -0.044 0.000 0.987 107 T CA -0.357 61.748 62.100 0.010 0.000 0.966 107 T CB 1.494 70.365 68.868 0.005 0.000 0.933 107 T HN 0.270 nan 8.240 nan 0.000 0.442 108 G N 2.990 111.769 108.800 -0.035 0.000 2.744 108 G HA2 0.602 4.562 3.960 0.000 0.000 0.309 108 G HA3 0.602 4.562 3.960 0.000 0.000 0.309 108 G C -0.425 174.521 174.900 0.077 0.000 1.328 108 G CA -0.622 44.478 45.100 -0.000 0.000 1.034 108 G HN 0.752 nan 8.290 nan 0.000 0.518 109 I N 1.788 122.341 120.570 -0.028 0.000 2.395 109 I HA 0.366 4.536 4.170 0.000 0.000 0.289 109 I C -0.598 175.469 176.117 -0.084 0.000 1.023 109 I CA -0.564 60.662 61.300 -0.124 0.000 1.350 109 I CB 1.349 39.215 38.000 -0.223 0.000 1.409 109 I HN 0.388 nan 8.210 nan 0.000 0.507 110 F N 6.759 126.542 119.950 -0.278 0.000 2.449 110 F HA 0.543 5.070 4.527 0.000 0.000 0.342 110 F C -0.605 175.009 175.800 -0.310 0.000 1.127 110 F CA -0.697 57.060 58.000 -0.405 0.000 0.975 110 F CB 1.243 40.022 39.000 -0.368 0.000 1.146 110 F HN 0.029 nan 8.300 nan 0.000 0.444 111 V N 7.745 127.200 119.914 -0.766 0.000 2.318 111 V HA 0.164 4.285 4.120 0.000 0.000 0.271 111 V C -0.803 175.012 176.094 -0.464 0.000 1.030 111 V CA -0.671 61.323 62.300 -0.511 0.000 0.844 111 V CB -0.047 31.435 31.823 -0.568 0.000 1.015 111 V HN 0.613 nan 8.190 nan 0.000 0.460 112 Y N 2.350 122.514 120.300 -0.227 0.000 2.320 112 Y HA 0.495 5.045 4.550 0.000 0.000 0.334 112 Y C 1.164 177.040 175.900 -0.039 0.000 1.055 112 Y CA -0.743 57.302 58.100 -0.092 0.000 1.143 112 Y CB 0.880 39.420 38.460 0.132 0.000 1.193 112 Y HN 0.520 nan 8.280 nan 0.000 0.477 113 Q N 2.933 122.752 119.800 0.031 0.000 2.050 113 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 113 Q C 0.327 176.337 176.000 0.017 0.000 0.980 113 Q CA 2.479 58.279 55.803 -0.005 0.000 0.840 113 Q CB 0.002 28.753 28.738 0.021 0.000 0.898 113 Q HN 0.972 nan 8.270 nan 0.000 0.424 114 N N -0.965 117.823 118.700 0.147 0.000 2.441 114 N HA 0.020 4.760 4.740 0.000 0.000 0.257 114 N C -0.413 175.300 175.510 0.338 0.000 1.058 114 N CA 0.111 53.261 53.050 0.167 0.000 0.853 114 N CB 0.749 39.297 38.487 0.101 0.000 1.694 114 N HN 0.137 nan 8.380 nan 0.000 0.542 115 N N 0.824 119.722 118.700 0.330 0.000 2.823 115 N HA 0.338 5.078 4.740 0.000 0.000 0.251 115 N C -1.900 173.613 175.510 0.005 0.000 1.392 115 N CA -0.484 52.661 53.050 0.159 0.000 0.864 115 N CB 1.875 40.409 38.487 0.077 0.000 1.481 115 N HN -0.070 nan 8.380 nan 0.000 0.508 116 I N 0.375 120.826 120.570 -0.198 0.000 2.509 116 I HA 0.326 4.496 4.170 0.000 0.000 0.293 116 I C 0.662 176.697 176.117 -0.137 0.000 1.020 116 I CA -0.834 60.357 61.300 -0.183 0.000 1.088 116 I CB 2.056 39.861 38.000 -0.325 0.000 1.267 116 I HN 0.596 nan 8.210 nan 0.000 0.430 117 T N 1.548 116.048 114.554 -0.090 0.000 2.930 117 T HA 0.189 4.539 4.350 0.000 0.000 0.306 117 T C -1.955 172.695 174.700 -0.082 0.000 1.045 117 T CA -1.249 60.811 62.100 -0.067 0.000 1.134 117 T CB 0.715 69.557 68.868 -0.043 0.000 0.961 117 T HN 0.395 nan 8.240 nan 0.000 0.545 118 P HA 0.028 nan 4.420 nan 0.000 0.226 118 P C 1.433 178.699 177.300 -0.057 0.000 1.153 118 P CA 0.466 63.528 63.100 -0.063 0.000 0.777 118 P CB -0.003 31.670 31.700 -0.045 0.000 0.794 119 S N -0.493 115.177 115.700 -0.050 0.000 2.406 119 S HA -0.039 4.431 4.470 0.000 0.000 0.228 119 S C 1.959 176.528 174.600 -0.052 0.000 1.020 119 S CA 1.231 59.406 58.200 -0.042 0.000 0.965 119 S CB -0.698 62.483 63.200 -0.031 0.000 0.798 119 S HN 0.185 nan 8.310 nan 0.000 0.488 120 A N 1.923 124.700 122.820 -0.071 0.000 1.850 120 A HA 0.151 4.471 4.320 0.000 0.000 0.212 120 A C 2.048 179.563 177.584 -0.115 0.000 1.208 120 A CA 0.850 52.831 52.037 -0.093 0.000 0.609 120 A CB -0.652 18.276 19.000 -0.120 0.000 0.860 120 A HN 0.421 nan 8.150 nan 0.000 0.448 121 M N -0.016 119.504 119.600 -0.134 0.000 2.426 121 M HA -0.179 4.301 4.480 0.000 0.000 0.261 121 M C 1.602 177.844 176.300 -0.096 0.000 1.068 121 M CA 1.061 56.278 55.300 -0.138 0.000 1.066 121 M CB -0.422 32.091 32.600 -0.144 0.000 1.399 121 M HN 0.191 nan 8.290 nan 0.000 0.449 122 K N 0.741 121.096 120.400 -0.075 0.000 2.147 122 K HA -0.040 4.280 4.320 0.000 0.000 0.205 122 K C 1.718 178.285 176.600 -0.054 0.000 1.049 122 K CA 1.188 57.442 56.287 -0.055 0.000 0.936 122 K CB -0.479 31.994 32.500 -0.044 0.000 0.722 122 K HN 0.418 nan 8.250 nan 0.000 0.446 123 L N 0.592 121.778 121.223 -0.062 0.000 2.554 123 L HA -0.062 4.278 4.340 0.000 0.000 0.226 123 L C 1.996 178.829 176.870 -0.062 0.000 1.137 123 L CA -0.050 54.757 54.840 -0.056 0.000 0.863 123 L CB -0.066 41.963 42.059 -0.050 0.000 0.985 123 L HN -0.161 nan 8.230 nan 0.000 0.451 124 V N 0.924 120.793 119.914 -0.074 0.000 2.220 124 V HA -0.174 3.946 4.120 0.000 0.000 0.246 124 V C -0.426 175.635 176.094 -0.056 0.000 1.049 124 V CA 1.991 64.248 62.300 -0.072 0.000 1.003 124 V CB -1.481 30.289 31.823 -0.089 0.000 0.634 124 V HN 0.413 nan 8.190 nan 0.000 0.444 125 P HA 0.054 nan 4.420 nan 0.000 0.255 125 P C 1.612 178.891 177.300 -0.034 0.000 1.248 125 P CA 0.963 64.042 63.100 -0.036 0.000 0.807 125 P CB -0.095 31.588 31.700 -0.027 0.000 1.150 126 S N 0.771 116.448 115.700 -0.039 0.000 2.400 126 S HA -0.139 4.331 4.470 0.000 0.000 0.232 126 S C 1.035 175.614 174.600 -0.036 0.000 1.025 126 S CA 0.571 58.750 58.200 -0.035 0.000 0.993 126 S CB -1.404 61.773 63.200 -0.037 0.000 0.808 126 S HN 0.329 nan 8.310 nan 0.000 0.478 127 I N 0.669 121.212 120.570 -0.044 0.000 2.307 127 I HA 0.603 4.774 4.170 0.000 0.000 0.287 127 I C -2.914 173.180 176.117 -0.038 0.000 1.054 127 I CA -2.651 58.622 61.300 -0.046 0.000 1.218 127 I CB 1.357 39.320 38.000 -0.061 0.000 1.398 127 I HN -0.101 nan 8.210 nan 0.000 0.475 128 P HA 0.454 nan 4.420 nan 0.000 0.283 128 P C -1.942 175.345 177.300 -0.021 0.000 1.271 128 P CA -1.493 61.594 63.100 -0.021 0.000 0.841 128 P CB 0.472 32.163 31.700 -0.015 0.000 1.122 129 P HA 0.105 nan 4.420 nan 0.000 0.231 129 P C 0.445 177.746 177.300 0.003 0.000 1.168 129 P CA 0.281 63.380 63.100 -0.001 0.000 0.779 129 P CB -0.137 31.567 31.700 0.006 0.000 0.844 130 A N 1.192 124.010 122.820 -0.003 0.000 2.555 130 A HA 0.318 4.638 4.320 0.000 0.000 0.233 130 A C 0.627 178.205 177.584 -0.009 0.000 1.060 130 A CA 0.616 52.654 52.037 0.001 0.000 0.759 130 A CB -0.426 18.570 19.000 -0.007 0.000 0.995 130 A HN 0.388 nan 8.150 nan 0.000 0.506 131 T N -0.290 114.262 114.554 -0.003 0.000 2.829 131 T HA 0.669 5.019 4.350 0.000 0.000 0.280 131 T C -0.441 174.243 174.700 -0.027 0.000 0.999 131 T CA -0.438 61.655 62.100 -0.012 0.000 0.983 131 T CB 0.841 69.711 68.868 0.004 0.000 0.968 131 T HN 0.394 nan 8.240 nan 0.000 0.446 132 I N 2.457 123.005 120.570 -0.037 0.000 2.359 132 I HA 0.320 4.491 4.170 0.000 0.000 0.284 132 I C 0.258 176.338 176.117 -0.061 0.000 1.018 132 I CA -0.624 60.659 61.300 -0.027 0.000 1.173 132 I CB 1.283 39.273 38.000 -0.018 0.000 1.326 132 I HN 0.668 nan 8.210 nan 0.000 0.462 133 E N 3.626 123.754 120.200 -0.120 0.000 2.249 133 E HA 0.340 4.690 4.350 0.000 0.000 0.280 133 E C -0.397 175.915 176.600 -0.480 0.000 1.016 133 E CA -0.340 55.858 56.400 -0.337 0.000 0.830 133 E CB 1.835 31.287 29.700 -0.414 0.000 1.081 133 E HN 0.366 nan 8.360 nan 0.000 0.395 134 T N 3.844 118.057 114.554 -0.567 0.000 2.815 134 T HA 0.548 4.898 4.350 0.000 0.000 0.289 134 T C -1.450 173.085 174.700 -0.274 0.000 1.000 134 T CA -0.496 61.430 62.100 -0.291 0.000 0.958 134 T CB 0.040 68.882 68.868 -0.044 0.000 0.944 134 T HN 0.322 nan 8.240 nan 0.000 0.442 135 F N 3.828 123.898 119.950 0.200 0.000 2.556 135 F HA 0.469 4.996 4.527 0.000 0.000 0.314 135 F C 0.583 176.225 175.800 -0.264 0.000 1.106 135 F CA -1.457 56.565 58.000 0.037 0.000 0.911 135 F CB 1.520 40.493 39.000 -0.045 0.000 1.190 135 F HN 0.375 nan 8.300 nan 0.000 0.448 136 N N 2.031 120.532 118.700 -0.332 0.000 2.508 136 N HA -0.021 4.719 4.740 0.000 0.000 0.264 136 N C 0.844 176.119 175.510 -0.391 0.000 1.216 136 N CA 0.378 52.910 53.050 -0.862 0.000 0.943 136 N CB 1.243 39.416 38.487 -0.523 0.000 1.113 136 N HN 0.888 nan 8.380 nan 0.000 0.447 137 E N 2.302 122.281 120.200 -0.367 0.000 2.051 137 E HA -0.159 4.191 4.350 0.000 0.000 0.192 137 E C 1.496 178.029 176.600 -0.112 0.000 0.991 137 E CA 1.333 57.636 56.400 -0.162 0.000 0.799 137 E CB -0.051 29.582 29.700 -0.112 0.000 0.748 137 E HN 0.726 nan 8.360 nan 0.000 0.449 138 A N 0.847 123.596 122.820 -0.119 0.000 1.930 138 A HA -0.056 4.264 4.320 0.000 0.000 0.217 138 A C 2.285 179.824 177.584 -0.075 0.000 1.175 138 A CA 1.561 53.552 52.037 -0.076 0.000 0.627 138 A CB -0.517 18.448 19.000 -0.059 0.000 0.815 138 A HN 0.364 nan 8.150 nan 0.000 0.443 139 A N -0.673 122.093 122.820 -0.091 0.000 2.066 139 A HA 0.135 4.455 4.320 0.000 0.000 0.218 139 A C 2.076 179.610 177.584 -0.083 0.000 1.157 139 A CA 1.148 53.140 52.037 -0.075 0.000 0.670 139 A CB -0.413 18.551 19.000 -0.060 0.000 0.804 139 A HN 0.457 nan 8.150 nan 0.000 0.453 140 L N -0.915 120.256 121.223 -0.086 0.000 2.095 140 L HA -0.109 4.231 4.340 0.000 0.000 0.204 140 L C 2.387 179.201 176.870 -0.093 0.000 1.080 140 L CA 0.723 55.512 54.840 -0.085 0.000 0.759 140 L CB -0.557 41.468 42.059 -0.056 0.000 0.914 140 L HN 0.204 nan 8.230 nan 0.000 0.439 141 V N -0.210 119.651 119.914 -0.087 0.000 2.295 141 V HA -0.334 3.786 4.120 0.000 0.000 0.261 141 V C 1.041 177.061 176.094 -0.122 0.000 1.097 141 V CA 1.468 63.710 62.300 -0.097 0.000 1.100 141 V CB -0.882 30.902 31.823 -0.066 0.000 0.737 141 V HN 0.176 nan 8.190 nan 0.000 0.458 142 V N 0.610 120.461 119.914 -0.105 0.000 2.483 142 V HA 0.322 4.442 4.120 0.000 0.000 0.295 142 V C 0.117 176.139 176.094 -0.121 0.000 1.035 142 V CA -0.680 61.554 62.300 -0.111 0.000 0.896 142 V CB 1.567 33.344 31.823 -0.076 0.000 0.986 142 V HN 0.496 nan 8.190 nan 0.000 0.447 143 N N 2.667 121.272 118.700 -0.158 0.000 2.497 143 N HA 0.137 4.877 4.740 0.000 0.000 0.271 143 N C 0.904 176.331 175.510 -0.138 0.000 1.142 143 N CA -0.245 52.703 53.050 -0.169 0.000 0.965 143 N CB 1.627 39.912 38.487 -0.336 0.000 1.077 143 N HN 0.696 nan 8.380 nan 0.000 0.462 144 I N 2.109 122.558 120.570 -0.202 0.000 2.193 144 I HA -0.105 4.065 4.170 0.000 0.000 0.240 144 I C 2.207 178.218 176.117 -0.175 0.000 1.084 144 I CA 1.229 62.411 61.300 -0.195 0.000 1.365 144 I CB -1.324 36.545 38.000 -0.219 0.000 1.064 144 I HN 0.533 nan 8.210 nan 0.000 0.410 145 T N -1.555 112.779 114.554 -0.367 0.000 2.822 145 T HA -0.272 4.078 4.350 0.000 0.000 0.270 145 T C 1.722 176.415 174.700 -0.010 0.000 1.064 145 T CA 2.139 64.097 62.100 -0.236 0.000 1.131 145 T CB -1.150 67.485 68.868 -0.387 0.000 0.858 145 T HN 0.484 nan 8.240 nan 0.000 0.483 146 H N 0.193 119.188 119.070 -0.126 0.000 2.545 146 H HA 0.174 4.730 4.556 0.000 0.000 0.282 146 H C 0.867 176.173 175.328 -0.037 0.000 1.020 146 H CA 0.351 56.359 56.048 -0.067 0.000 1.243 146 H CB -0.622 29.104 29.762 -0.061 0.000 1.377 146 H HN 0.664 nan 8.280 nan 0.000 0.581 147 H N 0.348 119.420 119.070 0.003 0.000 2.732 147 H HA 0.004 4.561 4.556 0.000 0.000 0.351 147 H C 1.495 176.806 175.328 -0.030 0.000 1.090 147 H CA 0.217 56.254 56.048 -0.019 0.000 1.431 147 H CB 0.665 30.409 29.762 -0.031 0.000 1.447 147 H HN 0.230 nan 8.280 nan 0.000 0.582 148 E N 2.456 122.150 120.200 -0.843 0.000 2.103 148 E HA -0.282 4.068 4.350 0.000 0.000 0.229 148 E C 1.560 178.021 176.600 -0.231 0.000 1.061 148 E CA 2.529 58.620 56.400 -0.516 0.000 0.916 148 E CB -0.155 29.204 29.700 -0.567 0.000 0.806 148 E HN 0.735 nan 8.360 nan 0.000 0.489 149 L N -0.453 120.709 121.223 -0.103 0.000 2.693 149 L HA 0.154 4.494 4.340 0.000 0.000 0.242 149 L C -0.148 176.789 176.870 0.111 0.000 1.157 149 L CA -0.280 54.600 54.840 0.067 0.000 0.929 149 L CB 0.142 42.264 42.059 0.105 0.000 1.103 149 L HN -0.172 nan 8.230 nan 0.000 0.430 150 V N 1.955 121.935 119.914 0.110 0.000 2.318 150 V HA 0.395 4.515 4.120 0.000 0.000 0.271 150 V C -1.716 174.423 176.094 0.074 0.000 1.030 150 V CA -1.285 61.081 62.300 0.110 0.000 0.844 150 V CB 0.477 32.354 31.823 0.089 0.000 1.015 150 V HN 0.167 nan 8.190 nan 0.000 0.460 151 P HA 0.349 nan 4.420 nan 0.000 0.277 151 P C -0.762 176.546 177.300 0.013 0.000 1.271 151 P CA -0.902 62.186 63.100 -0.019 0.000 0.795 151 P CB 0.922 32.562 31.700 -0.100 0.000 1.101 152 K N 0.754 121.134 120.400 -0.033 0.000 2.310 152 K HA 0.211 4.531 4.320 0.000 0.000 0.290 152 K C -0.713 175.867 176.600 -0.033 0.000 1.077 152 K CA -0.039 56.262 56.287 0.024 0.000 0.922 152 K CB -0.994 31.515 32.500 0.016 0.000 1.057 152 K HN 0.405 nan 8.250 nan 0.000 0.479 153 H N 3.538 122.600 119.070 -0.014 0.000 2.604 153 H HA 0.358 4.914 4.556 0.000 0.000 0.306 153 H C -0.493 174.852 175.328 0.028 0.000 1.075 153 H CA -0.267 55.780 56.048 -0.001 0.000 1.357 153 H CB 0.393 30.165 29.762 0.015 0.000 1.426 153 H HN 0.386 nan 8.280 nan 0.000 0.470 154 I N 2.601 123.240 120.570 0.115 0.000 2.418 154 I HA 0.223 4.393 4.170 0.000 0.000 0.287 154 I C 0.283 176.484 176.117 0.140 0.000 1.008 154 I CA -0.668 60.700 61.300 0.113 0.000 1.104 154 I CB 1.372 39.412 38.000 0.066 0.000 1.264 154 I HN 0.454 nan 8.210 nan 0.000 0.438 155 R N 5.950 126.557 120.500 0.178 0.000 2.623 155 R HA 0.424 4.764 4.340 0.000 0.000 0.271 155 R C -1.197 175.253 176.300 0.251 0.000 1.043 155 R CA 0.228 56.464 56.100 0.227 0.000 1.083 155 R CB 0.434 30.886 30.300 0.252 0.000 0.974 155 R HN 0.604 nan 8.270 nan 0.000 0.436 156 L N 2.913 124.265 121.223 0.215 0.000 2.330 156 L HA 0.412 4.752 4.340 0.000 0.000 0.271 156 L C 0.213 177.121 176.870 0.064 0.000 1.013 156 L CA -0.931 53.980 54.840 0.117 0.000 0.816 156 L CB 2.058 44.179 42.059 0.103 0.000 1.287 156 L HN 0.845 nan 8.230 nan 0.000 0.435 157 S N -0.540 115.083 115.700 -0.129 0.000 2.645 157 S HA 0.143 4.613 4.470 0.000 0.000 0.266 157 S C 1.172 175.734 174.600 -0.063 0.000 1.258 157 S CA -0.062 58.008 58.200 -0.218 0.000 0.990 157 S CB 1.483 64.456 63.200 -0.377 0.000 0.967 157 S HN 0.742 nan 8.310 nan 0.000 0.556 158 S N 0.564 116.240 115.700 -0.040 0.000 2.368 158 S HA -0.197 4.273 4.470 0.000 0.000 0.225 158 S C 0.967 175.553 174.600 -0.022 0.000 1.030 158 S CA 1.608 59.803 58.200 -0.008 0.000 0.999 158 S CB -1.142 62.061 63.200 0.004 0.000 0.844 158 S HN 0.810 nan 8.310 nan 0.000 0.459 159 D N 1.550 121.924 120.400 -0.044 0.000 2.149 159 D HA 0.001 4.642 4.640 0.000 0.000 0.201 159 D C 2.097 178.375 176.300 -0.036 0.000 0.972 159 D CA 1.258 55.234 54.000 -0.040 0.000 0.835 159 D CB -0.211 40.559 40.800 -0.050 0.000 0.966 159 D HN 0.585 nan 8.370 nan 0.000 0.476 160 E N 0.504 120.678 120.200 -0.044 0.000 2.077 160 E HA -0.198 4.152 4.350 0.000 0.000 0.193 160 E C 1.923 178.515 176.600 -0.014 0.000 0.989 160 E CA 0.772 57.158 56.400 -0.024 0.000 0.800 160 E CB 0.025 29.712 29.700 -0.023 0.000 0.746 160 E HN 0.184 nan 8.360 nan 0.000 0.452 161 K N 1.147 121.541 120.400 -0.010 0.000 2.026 161 K HA -0.157 4.163 4.320 0.000 0.000 0.208 161 K C 2.191 178.777 176.600 -0.023 0.000 1.048 161 K CA 1.133 57.414 56.287 -0.011 0.000 0.929 161 K CB 0.032 32.538 32.500 0.010 0.000 0.713 161 K HN -0.075 nan 8.250 nan 0.000 0.439 162 R N 0.377 120.867 120.500 -0.017 0.000 2.091 162 R HA -0.176 4.164 4.340 0.000 0.000 0.238 162 R C 2.337 178.625 176.300 -0.019 0.000 1.136 162 R CA 1.933 58.024 56.100 -0.016 0.000 0.959 162 R CB -0.147 30.145 30.300 -0.013 0.000 0.856 162 R HN 0.335 nan 8.270 nan 0.000 0.437 163 E N 0.674 120.860 120.200 -0.022 0.000 2.106 163 E HA -0.173 4.177 4.350 0.000 0.000 0.192 163 E C 1.816 178.401 176.600 -0.024 0.000 0.984 163 E CA 0.723 57.110 56.400 -0.022 0.000 0.806 163 E CB -0.120 29.568 29.700 -0.020 0.000 0.750 163 E HN 0.161 nan 8.360 nan 0.000 0.458 164 L N 0.258 121.452 121.223 -0.048 0.000 1.989 164 L HA -0.135 4.205 4.340 0.000 0.000 0.211 164 L C 2.050 178.902 176.870 -0.031 0.000 1.071 164 L CA 1.795 56.578 54.840 -0.096 0.000 0.749 164 L CB -0.459 41.442 42.059 -0.264 0.000 0.890 164 L HN 0.271 nan 8.230 nan 0.000 0.431 165 L N -0.486 120.712 121.223 -0.042 0.000 2.156 165 L HA -0.163 4.177 4.340 0.000 0.000 0.208 165 L C 2.640 179.518 176.870 0.013 0.000 1.095 165 L CA 1.420 56.252 54.840 -0.014 0.000 0.770 165 L CB -0.586 41.460 42.059 -0.022 0.000 0.914 165 L HN 0.359 nan 8.230 nan 0.000 0.439 166 K N -0.156 120.245 120.400 0.001 0.000 2.057 166 K HA -0.149 4.171 4.320 0.000 0.000 0.206 166 K C 2.330 178.924 176.600 -0.010 0.000 1.050 166 K CA 0.974 57.258 56.287 -0.005 0.000 0.935 166 K CB 0.171 32.663 32.500 -0.014 0.000 0.715 166 K HN 0.102 nan 8.250 nan 0.000 0.439 167 R N -0.304 120.186 120.500 -0.017 0.000 2.062 167 R HA -0.060 4.280 4.340 0.000 0.000 0.226 167 R C 2.189 178.427 176.300 -0.103 0.000 1.125 167 R CA 1.348 57.402 56.100 -0.077 0.000 0.966 167 R CB -0.945 29.281 30.300 -0.123 0.000 0.861 167 R HN 0.338 nan 8.270 nan 0.000 0.433 168 Y N 0.647 120.906 120.300 -0.069 0.000 2.516 168 Y HA 0.075 4.625 4.550 0.000 0.000 0.291 168 Y C 0.204 176.081 175.900 -0.039 0.000 1.131 168 Y CA 0.344 58.411 58.100 -0.056 0.000 1.281 168 Y CB 0.146 38.556 38.460 -0.084 0.000 1.013 168 Y HN -0.041 nan 8.280 nan 0.000 0.554 169 R N 0.528 121.084 120.500 0.092 0.000 2.983 169 R HA -0.170 4.170 4.340 0.000 0.000 0.272 169 R C -1.677 174.652 176.300 0.048 0.000 0.926 169 R CA 0.298 56.426 56.100 0.048 0.000 0.667 169 R CB -2.321 27.994 30.300 0.027 0.000 1.540 169 R HN 0.263 nan 8.270 nan 0.000 0.467 170 L N -0.480 120.764 121.223 0.035 0.000 2.277 170 L HA 0.682 5.022 4.340 0.000 0.000 0.254 170 L C 0.080 176.952 176.870 0.004 0.000 1.044 170 L CA -1.386 53.464 54.840 0.016 0.000 0.842 170 L CB 1.202 43.261 42.059 -0.001 0.000 1.422 170 L HN -0.111 nan 8.230 nan 0.000 0.422 171 K N 0.100 120.501 120.400 0.001 0.000 2.139 171 K HA 0.365 4.685 4.320 0.000 0.000 0.243 171 K C 0.280 176.878 176.600 -0.004 0.000 0.983 171 K CA -0.671 55.616 56.287 0.001 0.000 0.890 171 K CB 1.919 34.421 32.500 0.004 0.000 1.090 171 K HN 0.605 nan 8.250 nan 0.000 0.445 172 E N 0.797 120.996 120.200 -0.001 0.000 2.110 172 E HA -0.182 4.168 4.350 0.000 0.000 0.193 172 E C 1.751 178.352 176.600 0.002 0.000 0.988 172 E CA 1.829 58.229 56.400 -0.001 0.000 0.804 172 E CB 0.066 29.770 29.700 0.006 0.000 0.745 172 E HN 0.683 nan 8.360 nan 0.000 0.458 173 S N 0.922 116.625 115.700 0.005 0.000 2.382 173 S HA -0.223 4.247 4.470 0.000 0.000 0.228 173 S C 1.815 176.417 174.600 0.004 0.000 1.027 173 S CA 0.897 59.101 58.200 0.007 0.000 0.991 173 S CB -0.297 62.908 63.200 0.008 0.000 0.823 173 S HN 0.234 nan 8.310 nan 0.000 0.469 174 Q N 0.480 120.280 119.800 -0.000 0.000 2.541 174 Q HA 0.221 4.561 4.340 0.000 0.000 0.215 174 Q C -0.154 175.838 176.000 -0.014 0.000 0.977 174 Q CA 0.284 56.085 55.803 -0.003 0.000 0.934 174 Q CB -0.304 28.432 28.738 -0.002 0.000 0.988 174 Q HN 0.584 nan 8.270 nan 0.000 0.521 175 L N 1.060 122.275 121.223 -0.014 0.000 2.334 175 L HA 0.362 4.702 4.340 0.000 0.000 0.275 175 L C -2.158 174.714 176.870 0.004 0.000 1.036 175 L CA -2.367 52.462 54.840 -0.018 0.000 0.807 175 L CB 1.029 43.076 42.059 -0.020 0.000 1.231 175 L HN -0.111 nan 8.230 nan 0.000 0.438 176 P HA 0.234 nan 4.420 nan 0.000 0.271 176 P C -1.096 176.225 177.300 0.035 0.000 1.218 176 P CA -0.241 62.875 63.100 0.027 0.000 0.780 176 P CB 0.599 32.320 31.700 0.035 0.000 0.901 177 R N 1.396 121.918 120.500 0.037 0.000 2.832 177 R HA 0.732 5.072 4.340 0.000 0.000 0.271 177 R C -0.530 175.801 176.300 0.051 0.000 0.996 177 R CA -1.062 55.063 56.100 0.043 0.000 0.977 177 R CB 1.710 32.031 30.300 0.035 0.000 1.168 177 R HN 0.453 nan 8.270 nan 0.000 0.482 178 I N 1.008 121.613 120.570 0.058 0.000 2.465 178 I HA 0.179 4.349 4.170 0.000 0.000 0.291 178 I C -0.464 175.685 176.117 0.053 0.000 1.014 178 I CA -0.726 60.613 61.300 0.065 0.000 1.093 178 I CB 1.747 39.801 38.000 0.090 0.000 1.267 178 I HN 0.392 nan 8.210 nan 0.000 0.431 179 Q N 5.644 125.471 119.800 0.046 0.000 2.395 179 Q HA 0.076 4.416 4.340 0.000 0.000 0.271 179 Q C 0.871 176.897 176.000 0.044 0.000 1.026 179 Q CA 0.512 56.339 55.803 0.040 0.000 0.900 179 Q CB 1.199 29.957 28.738 0.033 0.000 1.266 179 Q HN 0.708 nan 8.270 nan 0.000 0.430 180 R N 1.957 122.483 120.500 0.044 0.000 2.096 180 R HA -0.123 4.217 4.340 0.000 0.000 0.235 180 R C 1.114 177.449 176.300 0.059 0.000 1.127 180 R CA 1.566 57.696 56.100 0.051 0.000 0.968 180 R CB 0.027 30.355 30.300 0.046 0.000 0.861 180 R HN 0.614 nan 8.270 nan 0.000 0.440 181 A N 0.405 123.257 122.820 0.054 0.000 2.337 181 A HA 0.029 4.349 4.320 0.000 0.000 0.227 181 A C -0.292 177.320 177.584 0.047 0.000 1.259 181 A CA -0.343 51.731 52.037 0.062 0.000 0.870 181 A CB -0.135 18.900 19.000 0.059 0.000 0.927 181 A HN 0.263 nan 8.150 nan 0.000 0.497 182 D N 0.431 120.851 120.400 0.033 0.000 2.488 182 D HA 0.155 4.795 4.640 0.000 0.000 0.238 182 D C -1.320 174.970 176.300 -0.016 0.000 1.138 182 D CA -1.110 52.894 54.000 0.007 0.000 0.873 182 D CB 1.049 41.852 40.800 0.005 0.000 1.183 182 D HN 0.021 nan 8.370 nan 0.000 0.458 183 P HA -0.211 nan 4.420 nan 0.000 0.216 183 P C 1.190 178.427 177.300 -0.106 0.000 1.157 183 P CA 1.007 64.060 63.100 -0.079 0.000 0.880 183 P CB 0.106 31.744 31.700 -0.104 0.000 0.791 184 V N -0.641 119.166 119.914 -0.179 0.000 2.548 184 V HA -0.153 3.967 4.120 0.000 0.000 0.249 184 V C 2.447 178.480 176.094 -0.101 0.000 1.055 184 V CA 1.823 63.965 62.300 -0.264 0.000 1.065 184 V CB -1.971 29.432 31.823 -0.699 0.000 0.681 184 V HN 0.087 nan 8.190 nan 0.000 0.462 185 A N 0.141 122.932 122.820 -0.049 0.000 1.930 185 A HA -0.042 4.278 4.320 0.000 0.000 0.217 185 A C 2.238 179.866 177.584 0.072 0.000 1.175 185 A CA 1.567 53.620 52.037 0.027 0.000 0.627 185 A CB -0.418 18.606 19.000 0.040 0.000 0.815 185 A HN 0.494 nan 8.150 nan 0.000 0.443 186 L N -2.547 118.721 121.223 0.075 0.000 2.095 186 L HA -0.096 4.244 4.340 0.000 0.000 0.204 186 L C 2.490 179.391 176.870 0.052 0.000 1.080 186 L CA 1.351 56.277 54.840 0.144 0.000 0.759 186 L CB -0.573 41.592 42.059 0.176 0.000 0.914 186 L HN 0.548 nan 8.230 nan 0.000 0.439 187 Y N 0.460 120.635 120.300 -0.208 0.000 2.114 187 Y HA -0.312 4.238 4.550 0.000 0.000 0.282 187 Y C 2.310 178.157 175.900 -0.088 0.000 1.165 187 Y CA 1.766 59.721 58.100 -0.242 0.000 1.148 187 Y CB -0.081 38.249 38.460 -0.216 0.000 0.972 187 Y HN 0.026 nan 8.280 nan 0.000 0.504 188 L N -0.511 120.792 121.223 0.134 0.000 2.395 188 L HA 0.070 4.411 4.340 0.000 0.000 0.218 188 L C 1.373 178.283 176.870 0.066 0.000 1.130 188 L CA 0.820 55.716 54.840 0.093 0.000 0.826 188 L CB -0.592 41.536 42.059 0.116 0.000 0.941 188 L HN 0.532 nan 8.230 nan 0.000 0.451 189 G N 0.977 109.834 108.800 0.096 0.000 2.314 189 G HA2 -0.286 3.674 3.960 0.000 0.000 0.292 189 G HA3 -0.286 3.674 3.960 0.000 0.000 0.292 189 G C -0.016 174.934 174.900 0.083 0.000 1.059 189 G CA -0.117 45.051 45.100 0.114 0.000 0.982 189 G HN 0.222 nan 8.290 nan 0.000 0.505 190 L N 0.120 121.396 121.223 0.088 0.000 2.380 190 L HA 0.416 4.756 4.340 0.000 0.000 0.273 190 L C 0.774 177.690 176.870 0.076 0.000 1.138 190 L CA -0.302 54.588 54.840 0.082 0.000 0.832 190 L CB 0.688 42.799 42.059 0.087 0.000 1.124 190 L HN 0.066 nan 8.230 nan 0.000 0.454 191 K N 3.140 123.584 120.400 0.072 0.000 2.156 191 K HA 0.321 4.641 4.320 0.000 0.000 0.250 191 K C -0.348 176.289 176.600 0.062 0.000 0.955 191 K CA -0.987 55.338 56.287 0.063 0.000 0.855 191 K CB 1.341 33.876 32.500 0.059 0.000 1.101 191 K HN 0.456 nan 8.250 nan 0.000 0.434 192 R N 0.714 121.245 120.500 0.052 0.000 2.638 192 R HA -0.058 4.282 4.340 0.000 0.000 0.351 192 R C 0.482 176.810 176.300 0.047 0.000 0.871 192 R CA 1.649 57.776 56.100 0.046 0.000 1.091 192 R CB -0.863 29.459 30.300 0.037 0.000 0.900 192 R HN 0.988 nan 8.270 nan 0.000 0.405 193 G N 3.012 111.843 108.800 0.051 0.000 2.255 193 G HA2 -0.200 3.760 3.960 0.000 0.000 0.196 193 G HA3 -0.200 3.760 3.960 0.000 0.000 0.196 193 G C -0.137 174.800 174.900 0.061 0.000 0.998 193 G CA -0.315 44.815 45.100 0.049 0.000 0.656 193 G HN 0.603 nan 8.290 nan 0.000 0.490 194 E N 0.400 120.646 120.200 0.076 0.000 2.390 194 E HA 0.463 4.813 4.350 0.000 0.000 0.261 194 E C 0.067 176.725 176.600 0.097 0.000 1.076 194 E CA -0.018 56.440 56.400 0.097 0.000 0.905 194 E CB 1.948 31.716 29.700 0.115 0.000 0.984 194 E HN 0.215 nan 8.360 nan 0.000 0.427 195 V N 1.644 121.625 119.914 0.110 0.000 2.769 195 V HA 0.405 4.525 4.120 0.000 0.000 0.312 195 V C -0.081 176.100 176.094 0.145 0.000 1.058 195 V CA -0.917 61.455 62.300 0.120 0.000 0.952 195 V CB 1.628 33.516 31.823 0.109 0.000 1.019 195 V HN 0.492 nan 8.190 nan 0.000 0.445 196 V N 0.376 120.377 119.914 0.146 0.000 2.531 196 V HA 0.579 4.699 4.120 0.000 0.000 0.301 196 V C -0.385 175.737 176.094 0.045 0.000 1.034 196 V CA -0.955 61.418 62.300 0.123 0.000 0.865 196 V CB 1.493 33.408 31.823 0.153 0.000 0.995 196 V HN 0.873 nan 8.190 nan 0.000 0.424 197 K N 5.203 125.589 120.400 -0.022 0.000 2.183 197 K HA 0.472 4.792 4.320 0.000 0.000 0.272 197 K C -0.437 175.978 176.600 -0.307 0.000 1.113 197 K CA -0.553 55.553 56.287 -0.301 0.000 0.949 197 K CB 0.120 32.496 32.500 -0.206 0.000 1.365 197 K HN 0.839 nan 8.250 nan 0.000 0.420 198 I N 5.850 126.197 120.570 -0.371 0.000 2.471 198 I HA 0.088 4.258 4.170 0.000 0.000 0.294 198 I C 0.256 176.170 176.117 -0.338 0.000 1.123 198 I CA 0.084 61.165 61.300 -0.364 0.000 1.336 198 I CB 0.017 37.766 38.000 -0.418 0.000 1.430 198 I HN 0.340 nan 8.210 nan 0.000 0.533 199 I N 7.527 127.949 120.570 -0.247 0.000 2.301 199 I HA 0.302 4.472 4.170 0.000 0.000 0.292 199 I C 0.618 176.660 176.117 -0.126 0.000 1.046 199 I CA -0.325 60.860 61.300 -0.190 0.000 1.282 199 I CB 0.481 38.396 38.000 -0.142 0.000 1.409 199 I HN 0.719 nan 8.210 nan 0.000 0.484 200 R N 6.097 126.548 120.500 -0.082 0.000 2.923 200 R HA 0.616 4.956 4.340 0.000 0.000 0.252 200 R C -1.003 175.304 176.300 0.012 0.000 1.130 200 R CA -1.114 54.968 56.100 -0.029 0.000 1.043 200 R CB 1.362 31.657 30.300 -0.009 0.000 1.205 200 R HN 0.169 nan 8.270 nan 0.000 0.495 201 K N 0.858 121.262 120.400 0.007 0.000 2.205 201 K HA 0.247 4.567 4.320 0.000 0.000 0.279 201 K C -0.758 175.852 176.600 0.016 0.000 1.027 201 K CA -0.364 55.928 56.287 0.009 0.000 0.932 201 K CB 1.741 34.236 32.500 -0.009 0.000 1.032 201 K HN 0.625 nan 8.250 nan 0.000 0.466 202 S N 1.113 116.822 115.700 0.015 0.000 2.502 202 S HA 0.116 4.586 4.470 0.000 0.000 0.304 202 S C 0.635 175.227 174.600 -0.013 0.000 1.097 202 S CA -0.731 57.466 58.200 -0.005 0.000 1.045 202 S CB 0.765 63.963 63.200 -0.004 0.000 1.019 202 S HN 0.593 nan 8.310 nan 0.000 0.481 203 E N 2.358 122.543 120.200 -0.024 0.000 2.516 203 E HA -0.002 4.348 4.350 0.000 0.000 0.199 203 E C 0.788 177.375 176.600 -0.021 0.000 1.069 203 E CA 0.620 57.008 56.400 -0.021 0.000 0.876 203 E CB 0.057 29.744 29.700 -0.021 0.000 0.843 203 E HN 0.462 nan 8.360 nan 0.000 0.530 204 T N -1.166 113.373 114.554 -0.025 0.000 3.130 204 T HA 0.171 4.521 4.350 0.000 0.000 0.288 204 T C 0.773 175.465 174.700 -0.013 0.000 0.936 204 T CA 0.433 62.520 62.100 -0.023 0.000 0.897 204 T CB 0.377 69.224 68.868 -0.035 0.000 1.178 204 T HN 0.217 nan 8.240 nan 0.000 0.543 205 S N -1.351 114.347 115.700 -0.004 0.000 2.617 205 S HA 0.479 4.949 4.470 0.000 0.000 0.278 205 S C 1.637 176.250 174.600 0.023 0.000 1.082 205 S CA 0.288 58.498 58.200 0.016 0.000 1.228 205 S CB 0.668 63.888 63.200 0.034 0.000 1.130 205 S HN 0.709 nan 8.310 nan 0.000 0.621 206 G N 2.373 111.182 108.800 0.015 0.000 3.329 206 G HA2 -0.287 3.673 3.960 0.000 0.000 0.220 206 G HA3 -0.287 3.673 3.960 0.000 0.000 0.220 206 G C 0.094 175.008 174.900 0.023 0.000 1.358 206 G CA 0.169 45.277 45.100 0.013 0.000 0.856 206 G HN 0.526 nan 8.290 nan 0.000 0.551 207 R N -0.671 119.853 120.500 0.040 0.000 2.686 207 R HA 0.643 4.983 4.340 0.000 0.000 0.286 207 R C -1.683 174.690 176.300 0.122 0.000 0.969 207 R CA -0.739 55.392 56.100 0.051 0.000 0.898 207 R CB 2.074 32.386 30.300 0.020 0.000 1.183 207 R HN 0.404 nan 8.270 nan 0.000 0.456 208 Y N 0.871 121.146 120.300 -0.042 0.000 2.361 208 Y HA 0.517 5.067 4.550 0.000 0.000 0.328 208 Y C -1.475 174.375 175.900 -0.083 0.000 1.044 208 Y CA -0.768 57.306 58.100 -0.042 0.000 1.085 208 Y CB 1.769 40.209 38.460 -0.035 0.000 1.194 208 Y HN 0.730 nan 8.280 nan 0.000 0.438 209 A N 4.756 127.245 122.820 -0.552 0.000 2.316 209 A HA 0.607 4.927 4.320 0.000 0.000 0.311 209 A C -0.318 176.671 177.584 -0.991 0.000 1.339 209 A CA -0.191 51.467 52.037 -0.632 0.000 0.960 209 A CB 0.300 19.070 19.000 -0.384 0.000 1.152 209 A HN 0.637 nan 8.150 nan 0.000 0.547 210 S N 1.290 116.454 115.700 -0.893 0.000 2.690 210 S HA 0.816 5.286 4.470 0.000 0.000 0.291 210 S C -1.209 172.990 174.600 -0.668 0.000 1.138 210 S CA -0.292 57.519 58.200 -0.649 0.000 1.013 210 S CB 0.509 63.521 63.200 -0.313 0.000 1.053 210 S HN 0.498 nan 8.310 nan 0.000 0.539 211 Y N 0.657 120.849 120.300 -0.181 0.000 2.442 211 Y HA 0.586 5.136 4.550 0.000 0.000 0.344 211 Y C 0.258 176.114 175.900 -0.074 0.000 0.976 211 Y CA -0.831 57.195 58.100 -0.123 0.000 1.040 211 Y CB 1.675 40.049 38.460 -0.144 0.000 1.228 211 Y HN 0.468 nan 8.280 nan 0.000 0.451 212 R N 2.673 123.238 120.500 0.108 0.000 2.575 212 R HA 0.614 4.954 4.340 0.000 0.000 0.293 212 R C -1.639 174.716 176.300 0.092 0.000 0.983 212 R CA -0.890 55.260 56.100 0.083 0.000 0.887 212 R CB 2.650 32.994 30.300 0.073 0.000 1.184 212 R HN 0.763 nan 8.270 nan 0.000 0.445 213 I N 1.838 122.450 120.570 0.071 0.000 2.460 213 I HA 0.274 4.444 4.170 0.000 0.000 0.298 213 I C -0.027 176.127 176.117 0.061 0.000 0.989 213 I CA -0.607 60.731 61.300 0.064 0.000 1.173 213 I CB 1.380 39.407 38.000 0.045 0.000 1.338 213 I HN 0.678 nan 8.210 nan 0.000 0.456 214 C N 8.066 127.404 119.300 0.064 0.000 2.657 214 C HA 0.247 4.707 4.460 0.000 0.000 0.420 214 C C 0.545 175.563 174.990 0.047 0.000 1.323 214 C CA -0.267 58.786 59.018 0.059 0.000 1.894 214 C CB -0.550 27.228 27.740 0.063 0.000 2.681 214 C HN 0.707 nan 8.230 nan 0.000 0.613 215 M N 0.000 119.627 119.600 0.044 0.000 2.572 215 M HA 0.000 4.480 4.480 0.000 0.000 0.227 215 M CA 0.000 55.322 55.300 0.037 0.000 0.988 215 M CB 0.000 32.621 32.600 0.034 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411