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 1sz6_1_A DATA FIRST_RESID 1 DATA SEQUENCE YERLSLRTVQ QTTGAEYFSF ITLLRDFVSS GSFSNNIPLL RQSTIPVSEG DATA SEQUENCE SRFVLVELTN AGGDSITAAI DVTNLYVVAY QAGQQSYFLK DAPAGAETQD DATA SEQUENCE FAGTTRSSLP FNGSYPDLER YAGHRDQIPL GIDQLIASVT ALRFPGGSTR DATA SEQUENCE TQARSILILI QMISEAARFN PILWRARQYI NSGASFLPDV YMLELETSWG DATA SEQUENCE QQSTQVQHST DGVFNNPIAL ALPPGNVVTL TNIRDVIASL AIMLFVCGE 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 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.833 175.900 -0.111 0.000 1.272 1 Y CA 0.000 58.084 58.100 -0.027 0.000 1.940 1 Y CB 0.000 38.449 38.460 -0.018 0.000 1.050 2 E N 2.153 122.299 120.200 -0.089 0.000 2.344 2 E HA 0.284 4.634 4.350 -0.000 0.000 0.270 2 E C -0.710 175.747 176.600 -0.239 0.000 1.021 2 E CA -0.188 56.002 56.400 -0.350 0.000 0.887 2 E CB 0.635 29.655 29.700 -1.133 0.000 0.997 2 E HN 0.521 nan 8.360 nan 0.000 0.429 3 R N 5.257 125.685 120.500 -0.121 0.000 2.393 3 R HA 0.382 4.722 4.340 -0.000 0.000 0.315 3 R C -1.025 175.267 176.300 -0.013 0.000 0.952 3 R CA -0.609 55.470 56.100 -0.036 0.000 0.842 3 R CB 0.520 30.834 30.300 0.024 0.000 1.163 3 R HN 0.587 nan 8.270 nan 0.000 0.450 4 L N 2.852 124.097 121.223 0.038 0.000 2.307 4 L HA 0.437 4.777 4.340 -0.000 0.000 0.284 4 L C -0.300 176.727 176.870 0.261 0.000 1.023 4 L CA -0.626 54.301 54.840 0.145 0.000 0.810 4 L CB 2.145 44.278 42.059 0.123 0.000 1.231 4 L HN 0.627 nan 8.230 nan 0.000 0.423 5 S N 3.329 119.150 115.700 0.201 0.000 2.503 5 S HA 0.730 5.200 4.470 -0.000 0.000 0.301 5 S C -1.002 173.565 174.600 -0.054 0.000 1.087 5 S CA -0.456 57.787 58.200 0.072 0.000 1.042 5 S CB 1.995 65.216 63.200 0.034 0.000 1.043 5 S HN 0.368 nan 8.310 nan 0.000 0.489 6 L N 3.297 124.349 121.223 -0.284 0.000 2.439 6 L HA 0.576 4.916 4.340 -0.000 0.000 0.270 6 L C -0.635 176.098 176.870 -0.229 0.000 0.972 6 L CA -0.432 54.160 54.840 -0.412 0.000 0.836 6 L CB 1.605 43.039 42.059 -1.042 0.000 1.255 6 L HN 0.636 nan 8.230 nan 0.000 0.404 7 R N 2.481 122.905 120.500 -0.126 0.000 2.196 7 R HA 0.504 4.844 4.340 -0.000 0.000 0.340 7 R C -0.639 175.622 176.300 -0.066 0.000 1.043 7 R CA -0.032 56.023 56.100 -0.076 0.000 0.883 7 R CB 0.512 30.789 30.300 -0.038 0.000 1.078 7 R HN 0.770 nan 8.270 nan 0.000 0.462 8 T N 2.198 116.711 114.554 -0.069 0.000 2.794 8 T HA 0.440 4.790 4.350 -0.000 0.000 0.304 8 T C 0.250 174.932 174.700 -0.029 0.000 0.973 8 T CA -0.651 61.419 62.100 -0.050 0.000 0.972 8 T CB 0.571 69.403 68.868 -0.060 0.000 0.952 8 T HN 0.324 nan 8.240 nan 0.000 0.509 9 V N 1.113 121.017 119.914 -0.017 0.000 3.167 9 V HA 0.585 4.705 4.120 -0.000 0.000 0.310 9 V C 0.712 176.804 176.094 -0.003 0.000 1.207 9 V CA -1.198 61.097 62.300 -0.009 0.000 1.059 9 V CB 1.854 33.674 31.823 -0.005 0.000 1.079 9 V HN 0.476 nan 8.190 nan 0.000 0.446 10 Q N -0.368 119.432 119.800 0.000 0.000 2.515 10 Q HA 0.060 4.400 4.340 -0.000 0.000 0.212 10 Q C 1.556 177.559 176.000 0.005 0.000 0.970 10 Q CA 1.394 57.199 55.803 0.003 0.000 0.941 10 Q CB -0.167 28.574 28.738 0.004 0.000 0.998 10 Q HN 0.847 nan 8.270 nan 0.000 0.518 11 Q N -1.566 118.237 119.800 0.005 0.000 2.352 11 Q HA 0.142 4.482 4.340 -0.000 0.000 0.212 11 Q C -0.187 175.819 176.000 0.011 0.000 0.888 11 Q CA 0.244 56.051 55.803 0.007 0.000 0.934 11 Q CB 0.699 29.441 28.738 0.006 0.000 1.093 11 Q HN 0.100 nan 8.270 nan 0.000 0.523 12 T N 1.746 116.308 114.554 0.012 0.000 2.871 12 T HA 0.131 4.481 4.350 -0.000 0.000 0.296 12 T C 0.455 175.176 174.700 0.035 0.000 0.998 12 T CA 0.415 62.530 62.100 0.025 0.000 1.162 12 T CB 0.382 69.264 68.868 0.024 0.000 0.947 12 T HN 0.365 nan 8.240 nan 0.000 0.536 13 T N 0.426 115.009 114.554 0.050 0.000 2.912 13 T HA 0.538 4.888 4.350 -0.000 0.000 0.280 13 T C 1.748 176.503 174.700 0.092 0.000 0.989 13 T CA -0.435 61.694 62.100 0.047 0.000 0.995 13 T CB 1.462 70.349 68.868 0.032 0.000 1.077 13 T HN 0.469 nan 8.240 nan 0.000 0.531 14 G N 0.129 108.969 108.800 0.067 0.000 2.418 14 G HA2 0.028 3.988 3.960 -0.000 0.000 0.217 14 G HA3 0.028 3.988 3.960 -0.000 0.000 0.217 14 G C 1.744 176.745 174.900 0.169 0.000 1.158 14 G CA 0.712 45.884 45.100 0.121 0.000 0.771 14 G HN 1.087 nan 8.290 nan 0.000 0.545 15 A N 1.085 123.945 122.820 0.066 0.000 1.908 15 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 15 A C 2.166 179.849 177.584 0.165 0.000 1.181 15 A CA 2.007 54.083 52.037 0.065 0.000 0.627 15 A CB -0.426 18.574 19.000 0.000 0.000 0.818 15 A HN 0.477 nan 8.150 nan 0.000 0.445 16 E N -1.667 118.621 120.200 0.146 0.000 2.051 16 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 16 E C 1.943 178.673 176.600 0.217 0.000 0.991 16 E CA 1.531 58.022 56.400 0.151 0.000 0.799 16 E CB -0.382 29.383 29.700 0.109 0.000 0.748 16 E HN 0.802 nan 8.360 nan 0.000 0.449 17 Y N 0.804 121.185 120.300 0.136 0.000 2.145 17 Y HA -0.276 4.274 4.550 -0.000 0.000 0.286 17 Y C 2.030 178.076 175.900 0.243 0.000 1.145 17 Y CA 1.445 59.649 58.100 0.173 0.000 1.148 17 Y CB -0.560 37.986 38.460 0.143 0.000 0.981 17 Y HN 0.006 nan 8.280 nan 0.000 0.507 18 F N 0.253 120.180 119.950 -0.038 0.000 2.065 18 F HA -0.282 4.245 4.527 -0.000 0.000 0.298 18 F C 2.927 178.651 175.800 -0.126 0.000 1.112 18 F CA 2.288 60.196 58.000 -0.152 0.000 1.212 18 F CB -1.043 37.913 39.000 -0.074 0.000 0.975 18 F HN 0.177 nan 8.300 nan 0.000 0.476 19 S N -0.466 115.322 115.700 0.147 0.000 2.383 19 S HA -0.261 4.209 4.470 -0.000 0.000 0.229 19 S C 2.062 176.657 174.600 -0.007 0.000 1.030 19 S CA 1.393 59.636 58.200 0.073 0.000 1.002 19 S CB -0.942 62.335 63.200 0.128 0.000 0.829 19 S HN 0.464 nan 8.310 nan 0.000 0.467 20 F N 2.349 122.220 119.950 -0.130 0.000 2.075 20 F HA -0.056 4.471 4.527 -0.000 0.000 0.297 20 F C 1.849 177.527 175.800 -0.204 0.000 1.113 20 F CA 1.446 59.366 58.000 -0.134 0.000 1.218 20 F CB -0.455 38.482 39.000 -0.105 0.000 0.984 20 F HN 0.191 nan 8.300 nan 0.000 0.472 21 I N 0.946 121.235 120.570 -0.469 0.000 2.226 21 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 21 I C 2.668 178.509 176.117 -0.461 0.000 1.100 21 I CA 1.937 62.899 61.300 -0.564 0.000 1.374 21 I CB -2.107 35.566 38.000 -0.546 0.000 1.057 21 I HN 0.362 nan 8.210 nan 0.000 0.413 22 T N -0.058 114.230 114.554 -0.443 0.000 2.708 22 T HA -0.173 4.177 4.350 -0.000 0.000 0.266 22 T C 1.985 176.559 174.700 -0.210 0.000 1.037 22 T CA 1.038 62.945 62.100 -0.322 0.000 1.146 22 T CB -0.811 67.885 68.868 -0.287 0.000 0.865 22 T HN 0.097 nan 8.240 nan 0.000 0.435 23 L N 0.770 121.875 121.223 -0.197 0.000 2.079 23 L HA 0.113 4.453 4.340 -0.000 0.000 0.210 23 L C 2.495 179.273 176.870 -0.153 0.000 1.081 23 L CA 1.127 55.889 54.840 -0.130 0.000 0.752 23 L CB -1.257 40.745 42.059 -0.096 0.000 0.896 23 L HN 0.292 nan 8.230 nan 0.000 0.433 24 L N -0.620 120.414 121.223 -0.315 0.000 2.017 24 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 24 L C 2.664 179.458 176.870 -0.127 0.000 1.073 24 L CA 1.652 56.326 54.840 -0.276 0.000 0.745 24 L CB -0.552 41.218 42.059 -0.482 0.000 0.894 24 L HN 0.142 nan 8.230 nan 0.000 0.432 25 R N -0.286 120.115 120.500 -0.165 0.000 2.091 25 R HA -0.172 4.168 4.340 -0.000 0.000 0.238 25 R C 1.942 178.197 176.300 -0.075 0.000 1.136 25 R CA 1.667 57.696 56.100 -0.119 0.000 0.959 25 R CB -0.546 29.672 30.300 -0.136 0.000 0.856 25 R HN 0.466 nan 8.270 nan 0.000 0.437 26 D N 0.177 120.544 120.400 -0.054 0.000 2.087 26 D HA -0.211 4.429 4.640 -0.000 0.000 0.192 26 D C 1.569 177.869 176.300 0.000 0.000 0.993 26 D CA 1.187 55.176 54.000 -0.019 0.000 0.828 26 D CB -0.465 40.340 40.800 0.008 0.000 0.968 26 D HN 0.090 nan 8.370 nan 0.000 0.448 27 F N 1.498 121.403 119.950 -0.076 0.000 2.126 27 F HA -0.203 4.324 4.527 -0.000 0.000 0.299 27 F C 2.125 177.891 175.800 -0.057 0.000 1.096 27 F CA 1.332 59.299 58.000 -0.055 0.000 1.255 27 F CB -0.177 38.792 39.000 -0.051 0.000 0.997 27 F HN -0.062 nan 8.300 nan 0.000 0.479 28 V N -2.036 117.847 119.914 -0.051 0.000 3.380 28 V HA 0.110 4.230 4.120 -0.000 0.000 0.268 28 V C 0.793 176.788 176.094 -0.165 0.000 1.168 28 V CA 0.432 62.656 62.300 -0.126 0.000 1.156 28 V CB -1.443 30.373 31.823 -0.011 0.000 0.785 28 V HN 0.183 nan 8.190 nan 0.000 0.487 29 S N 2.086 117.684 115.700 -0.170 0.000 2.481 29 S HA 0.235 4.705 4.470 -0.000 0.000 0.276 29 S C 1.402 175.890 174.600 -0.186 0.000 1.247 29 S CA 0.464 58.560 58.200 -0.173 0.000 1.053 29 S CB 1.278 64.380 63.200 -0.163 0.000 0.925 29 S HN 0.875 nan 8.310 nan 0.000 0.491 30 S N 2.829 118.434 115.700 -0.159 0.000 2.522 30 S HA 0.161 4.631 4.470 -0.000 0.000 0.227 30 S C 1.615 176.161 174.600 -0.089 0.000 0.986 30 S CA 0.503 58.630 58.200 -0.122 0.000 0.929 30 S CB -0.339 62.826 63.200 -0.059 0.000 0.769 30 S HN 1.344 nan 8.310 nan 0.000 0.529 31 G N 0.320 109.049 108.800 -0.118 0.000 2.241 31 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.244 31 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.244 31 G C 0.224 175.167 174.900 0.073 0.000 0.998 31 G CA 0.133 45.225 45.100 -0.014 0.000 0.621 31 G HN 0.687 nan 8.290 nan 0.000 0.519 32 S N 0.160 115.855 115.700 -0.008 0.000 2.632 32 S HA 0.863 5.333 4.470 -0.000 0.000 0.271 32 S C -0.446 174.116 174.600 -0.064 0.000 1.260 32 S CA -0.144 58.130 58.200 0.123 0.000 1.010 32 S CB 1.179 64.471 63.200 0.154 0.000 0.965 32 S HN 0.345 nan 8.310 nan 0.000 0.534 33 F N 0.193 120.143 119.950 -0.001 0.000 2.675 33 F HA 0.694 5.221 4.527 -0.000 0.000 0.324 33 F C 0.302 176.065 175.800 -0.062 0.000 1.106 33 F CA -0.929 57.055 58.000 -0.027 0.000 0.970 33 F CB 1.735 40.728 39.000 -0.012 0.000 1.385 33 F HN 0.473 nan 8.300 nan 0.000 0.489 34 S N 1.091 116.875 115.700 0.141 0.000 2.706 34 S HA 0.329 4.799 4.470 -0.000 0.000 0.270 34 S C -0.858 173.782 174.600 0.067 0.000 1.163 34 S CA -0.636 57.581 58.200 0.029 0.000 1.042 34 S CB -0.002 63.137 63.200 -0.101 0.000 1.079 34 S HN 0.721 nan 8.310 nan 0.000 0.474 35 N N 4.002 122.742 118.700 0.067 0.000 2.735 35 N HA -0.201 4.539 4.740 -0.000 0.000 0.248 35 N C 0.165 175.730 175.510 0.092 0.000 1.083 35 N CA 1.267 54.358 53.050 0.067 0.000 0.703 35 N CB -1.615 36.916 38.487 0.074 0.000 1.005 35 N HN 1.013 nan 8.380 nan 0.000 0.550 36 N N -1.780 116.994 118.700 0.123 0.000 2.965 36 N HA -0.205 4.535 4.740 -0.000 0.000 0.232 36 N C -0.591 175.131 175.510 0.352 0.000 0.913 36 N CA 1.043 54.188 53.050 0.158 0.000 0.981 36 N CB -0.577 37.945 38.487 0.059 0.000 1.077 36 N HN 0.412 nan 8.380 nan 0.000 0.589 37 I N 1.459 122.192 120.570 0.270 0.000 2.336 37 I HA 0.316 4.486 4.170 -0.000 0.000 0.292 37 I C -2.219 173.915 176.117 0.028 0.000 0.991 37 I CA -1.904 59.498 61.300 0.169 0.000 1.227 37 I CB 1.325 39.372 38.000 0.077 0.000 1.366 37 I HN -0.261 nan 8.210 nan 0.000 0.466 38 P HA 0.069 nan 4.420 nan 0.000 0.267 38 P C -0.934 176.178 177.300 -0.314 0.000 1.195 38 P CA 0.280 63.028 63.100 -0.587 0.000 0.773 38 P CB 0.517 31.953 31.700 -0.440 0.000 0.837 39 L N 2.051 123.083 121.223 -0.320 0.000 2.354 39 L HA 0.442 4.782 4.340 -0.000 0.000 0.269 39 L C 0.098 176.934 176.870 -0.056 0.000 1.005 39 L CA -1.008 53.746 54.840 -0.143 0.000 0.819 39 L CB 1.341 43.333 42.059 -0.113 0.000 1.311 39 L HN 0.194 nan 8.230 nan 0.000 0.423 40 L N 1.665 122.907 121.223 0.031 0.000 2.439 40 L HA 0.407 4.747 4.340 -0.000 0.000 0.261 40 L C 0.451 177.358 176.870 0.062 0.000 1.153 40 L CA -0.609 54.250 54.840 0.032 0.000 0.808 40 L CB 0.647 42.753 42.059 0.078 0.000 1.126 40 L HN 0.542 nan 8.230 nan 0.000 0.460 41 R N 1.266 121.739 120.500 -0.044 0.000 2.698 41 R HA 0.037 4.377 4.340 -0.000 0.000 0.266 41 R C -0.305 175.894 176.300 -0.168 0.000 1.026 41 R CA -0.228 55.804 56.100 -0.113 0.000 1.102 41 R CB 0.130 30.335 30.300 -0.159 0.000 0.978 41 R HN 0.529 nan 8.270 nan 0.000 0.436 42 Q N 0.540 120.104 119.800 -0.394 0.000 2.395 42 Q HA -0.025 4.315 4.340 -0.000 0.000 0.271 42 Q C 0.691 176.525 176.000 -0.277 0.000 1.026 42 Q CA 0.319 55.804 55.803 -0.531 0.000 0.900 42 Q CB 0.586 28.841 28.738 -0.804 0.000 1.266 42 Q HN 0.693 nan 8.270 nan 0.000 0.430 43 S N -0.443 115.135 115.700 -0.204 0.000 2.954 43 S HA -0.049 4.421 4.470 -0.000 0.000 0.234 43 S C 1.044 175.559 174.600 -0.141 0.000 0.978 43 S CA 0.467 58.580 58.200 -0.145 0.000 1.045 43 S CB -0.575 62.563 63.200 -0.102 0.000 0.807 43 S HN 0.765 nan 8.310 nan 0.000 0.508 44 T N -1.699 112.752 114.554 -0.171 0.000 3.001 44 T HA 0.369 4.719 4.350 -0.000 0.000 0.251 44 T C 0.615 175.241 174.700 -0.124 0.000 1.040 44 T CA -0.480 61.537 62.100 -0.138 0.000 0.985 44 T CB -0.552 68.225 68.868 -0.152 0.000 1.011 44 T HN 0.460 nan 8.240 nan 0.000 0.509 45 I N 3.533 124.017 120.570 -0.143 0.000 2.821 45 I HA 0.104 4.274 4.170 -0.000 0.000 0.294 45 I C -2.143 173.912 176.117 -0.104 0.000 1.210 45 I CA -1.561 59.663 61.300 -0.127 0.000 1.430 45 I CB 0.198 38.107 38.000 -0.152 0.000 1.356 45 I HN 0.079 nan 8.210 nan 0.000 0.563 46 P HA -0.035 nan 4.420 nan 0.000 0.268 46 P C 0.984 178.262 177.300 -0.037 0.000 1.205 46 P CA -0.296 62.777 63.100 -0.045 0.000 0.771 46 P CB 0.613 32.297 31.700 -0.027 0.000 0.858 47 V N 0.454 120.362 119.914 -0.011 0.000 2.568 47 V HA -0.219 3.901 4.120 -0.000 0.000 0.253 47 V C 1.456 177.606 176.094 0.092 0.000 1.072 47 V CA 2.112 64.433 62.300 0.035 0.000 1.084 47 V CB -1.547 30.318 31.823 0.069 0.000 0.676 47 V HN 0.434 nan 8.190 nan 0.000 0.469 48 S N -1.093 114.645 115.700 0.063 0.000 2.562 48 S HA 0.080 4.550 4.470 -0.000 0.000 0.221 48 S C 0.920 175.565 174.600 0.075 0.000 0.975 48 S CA -0.031 58.215 58.200 0.077 0.000 0.918 48 S CB -0.403 62.821 63.200 0.039 0.000 0.772 48 S HN 0.676 nan 8.310 nan 0.000 0.531 49 E N 1.253 121.485 120.200 0.053 0.000 2.467 49 E HA 0.009 4.359 4.350 -0.000 0.000 0.264 49 E C 1.251 177.923 176.600 0.121 0.000 1.020 49 E CA 0.146 56.573 56.400 0.045 0.000 0.945 49 E CB 0.813 30.511 29.700 -0.005 0.000 0.942 49 E HN 0.334 nan 8.360 nan 0.000 0.449 50 G N 2.096 110.944 108.800 0.081 0.000 2.484 50 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.218 50 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.218 50 G C 1.000 176.041 174.900 0.235 0.000 1.130 50 G CA 0.275 45.420 45.100 0.074 0.000 0.784 50 G HN 0.395 nan 8.290 nan 0.000 0.543 51 S N -0.415 115.424 115.700 0.232 0.000 2.663 51 S HA 0.178 4.648 4.470 -0.000 0.000 0.243 51 S C 1.742 176.458 174.600 0.193 0.000 1.009 51 S CA -0.563 57.835 58.200 0.331 0.000 0.988 51 S CB 0.739 64.069 63.200 0.215 0.000 0.896 51 S HN 0.258 nan 8.310 nan 0.000 0.502 52 R N 1.409 121.958 120.500 0.082 0.000 2.193 52 R HA 0.129 4.469 4.340 -0.000 0.000 0.229 52 R C -0.638 175.281 176.300 -0.635 0.000 1.110 52 R CA 1.151 57.077 56.100 -0.290 0.000 0.988 52 R CB -0.290 29.788 30.300 -0.371 0.000 0.871 52 R HN 0.259 nan 8.270 nan 0.000 0.458 53 F N -2.048 117.837 119.950 -0.107 0.000 2.576 53 F HA 0.479 5.005 4.527 -0.000 0.000 0.313 53 F C -0.698 174.997 175.800 -0.176 0.000 1.078 53 F CA -1.296 56.516 58.000 -0.314 0.000 0.921 53 F CB 2.038 40.544 39.000 -0.823 0.000 1.232 53 F HN -0.343 nan 8.300 nan 0.000 0.459 54 V N 4.662 124.638 119.914 0.103 0.000 2.540 54 V HA 0.630 4.750 4.120 -0.000 0.000 0.302 54 V C -1.268 174.808 176.094 -0.030 0.000 1.035 54 V CA -0.639 61.647 62.300 -0.023 0.000 0.873 54 V CB 1.695 33.544 31.823 0.044 0.000 0.992 54 V HN 0.624 nan 8.190 nan 0.000 0.428 55 L N 7.333 128.525 121.223 -0.051 0.000 2.282 55 L HA 0.675 5.015 4.340 -0.000 0.000 0.288 55 L C -0.388 176.525 176.870 0.071 0.000 1.033 55 L CA -0.914 53.941 54.840 0.026 0.000 0.807 55 L CB 1.758 43.853 42.059 0.060 0.000 1.209 55 L HN 0.616 nan 8.230 nan 0.000 0.423 56 V N 0.017 120.010 119.914 0.133 0.000 2.417 56 V HA 0.535 4.655 4.120 -0.000 0.000 0.291 56 V C -0.432 175.756 176.094 0.157 0.000 1.024 56 V CA -0.624 61.810 62.300 0.224 0.000 0.861 56 V CB 1.627 33.666 31.823 0.360 0.000 0.985 56 V HN 0.867 nan 8.190 nan 0.000 0.436 57 E N 4.600 124.869 120.200 0.115 0.000 2.145 57 E HA 0.622 4.972 4.350 -0.000 0.000 0.270 57 E C -1.483 175.095 176.600 -0.036 0.000 0.906 57 E CA -0.744 55.682 56.400 0.043 0.000 0.761 57 E CB 1.733 31.460 29.700 0.045 0.000 1.116 57 E HN 0.854 nan 8.360 nan 0.000 0.408 58 L N 3.473 124.662 121.223 -0.057 0.000 2.329 58 L HA 0.506 4.846 4.340 -0.000 0.000 0.279 58 L C -0.450 176.373 176.870 -0.078 0.000 1.014 58 L CA -0.679 54.099 54.840 -0.104 0.000 0.814 58 L CB 2.130 44.124 42.059 -0.108 0.000 1.257 58 L HN 0.532 nan 8.230 nan 0.000 0.424 59 T N 1.287 115.795 114.554 -0.077 0.000 2.881 59 T HA 0.311 4.661 4.350 -0.000 0.000 0.291 59 T C -0.370 174.302 174.700 -0.047 0.000 0.990 59 T CA -0.891 61.176 62.100 -0.055 0.000 0.976 59 T CB 1.361 70.205 68.868 -0.040 0.000 0.970 59 T HN 0.652 nan 8.240 nan 0.000 0.438 60 N N 1.779 120.458 118.700 -0.036 0.000 2.405 60 N HA 0.517 5.257 4.740 -0.000 0.000 0.269 60 N C 1.525 177.031 175.510 -0.007 0.000 1.249 60 N CA -0.488 52.548 53.050 -0.022 0.000 0.974 60 N CB 0.170 38.649 38.487 -0.014 0.000 1.204 60 N HN 0.464 nan 8.380 nan 0.000 0.565 61 A N -0.726 122.093 122.820 -0.001 0.000 1.978 61 A HA -0.013 4.307 4.320 -0.000 0.000 0.220 61 A C 1.926 179.518 177.584 0.014 0.000 1.170 61 A CA 1.736 53.776 52.037 0.005 0.000 0.636 61 A CB -1.629 17.374 19.000 0.005 0.000 0.810 61 A HN 0.818 nan 8.150 nan 0.000 0.448 62 G N -2.031 106.784 108.800 0.025 0.000 2.679 62 G HA2 0.313 4.273 3.960 -0.000 0.000 0.212 62 G HA3 0.313 4.273 3.960 -0.000 0.000 0.212 62 G C 1.213 176.141 174.900 0.048 0.000 1.137 62 G CA 0.660 45.785 45.100 0.042 0.000 0.787 62 G HN 1.683 nan 8.290 nan 0.000 0.534 63 G N -0.286 108.531 108.800 0.029 0.000 2.175 63 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.244 63 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.244 63 G C -0.066 174.843 174.900 0.015 0.000 0.982 63 G CA 0.101 45.215 45.100 0.023 0.000 0.641 63 G HN 0.447 nan 8.290 nan 0.000 0.527 64 D N 0.916 121.323 120.400 0.010 0.000 2.345 64 D HA 0.562 5.202 4.640 -0.000 0.000 0.247 64 D C 0.156 176.406 176.300 -0.082 0.000 1.108 64 D CA 0.691 54.659 54.000 -0.053 0.000 0.894 64 D CB 1.501 42.261 40.800 -0.066 0.000 1.203 64 D HN 0.144 nan 8.370 nan 0.000 0.430 65 S N 0.520 116.151 115.700 -0.116 0.000 2.540 65 S HA 0.667 5.137 4.470 -0.000 0.000 0.275 65 S C -0.509 174.029 174.600 -0.103 0.000 1.123 65 S CA -0.738 57.408 58.200 -0.089 0.000 0.907 65 S CB 1.345 64.512 63.200 -0.054 0.000 1.081 65 S HN 0.430 nan 8.310 nan 0.000 0.476 66 I N -0.844 119.682 120.570 -0.074 0.000 2.802 66 I HA 0.784 4.954 4.170 -0.000 0.000 0.298 66 I C -0.644 175.464 176.117 -0.014 0.000 1.176 66 I CA -0.471 60.802 61.300 -0.045 0.000 1.025 66 I CB 2.043 40.026 38.000 -0.028 0.000 1.243 66 I HN 0.387 nan 8.210 nan 0.000 0.424 67 T N 3.358 117.910 114.554 -0.004 0.000 2.824 67 T HA 0.843 5.193 4.350 -0.000 0.000 0.282 67 T C -0.413 174.373 174.700 0.142 0.000 0.993 67 T CA -0.503 61.642 62.100 0.074 0.000 0.967 67 T CB 1.531 70.486 68.868 0.145 0.000 0.960 67 T HN 0.943 nan 8.240 nan 0.000 0.441 68 A N 2.302 125.222 122.820 0.167 0.000 2.305 68 A HA 0.844 5.164 4.320 -0.000 0.000 0.322 68 A C 0.053 177.746 177.584 0.181 0.000 1.187 68 A CA -0.827 51.317 52.037 0.179 0.000 0.825 68 A CB 0.654 19.713 19.000 0.098 0.000 1.164 68 A HN 1.001 nan 8.150 nan 0.000 0.498 69 A N 2.705 125.606 122.820 0.136 0.000 2.260 69 A HA 0.665 4.985 4.320 -0.000 0.000 0.314 69 A C -0.430 177.160 177.584 0.010 0.000 1.257 69 A CA -0.289 51.710 52.037 -0.064 0.000 0.871 69 A CB -0.079 18.675 19.000 -0.411 0.000 1.166 69 A HN 0.722 nan 8.150 nan 0.000 0.522 70 I N 2.207 122.838 120.570 0.102 0.000 2.378 70 I HA 0.188 4.358 4.170 -0.000 0.000 0.291 70 I C -0.391 175.911 176.117 0.309 0.000 0.992 70 I CA -0.710 60.696 61.300 0.177 0.000 1.154 70 I CB 1.799 39.864 38.000 0.109 0.000 1.315 70 I HN 0.581 nan 8.210 nan 0.000 0.448 71 D N 5.611 126.201 120.400 0.317 0.000 2.358 71 D HA 0.018 4.658 4.640 -0.000 0.000 0.258 71 D C 1.200 177.503 176.300 0.004 0.000 1.223 71 D CA -0.039 54.034 54.000 0.121 0.000 0.886 71 D CB 1.642 42.512 40.800 0.118 0.000 1.120 71 D HN 0.436 nan 8.370 nan 0.000 0.482 72 V N 2.186 122.052 119.914 -0.080 0.000 3.078 72 V HA -0.152 3.968 4.120 -0.000 0.000 0.265 72 V C 1.832 177.889 176.094 -0.062 0.000 1.122 72 V CA 1.954 64.232 62.300 -0.036 0.000 1.141 72 V CB -1.241 30.557 31.823 -0.042 0.000 0.735 72 V HN 0.660 nan 8.190 nan 0.000 0.498 73 T N -1.032 113.461 114.554 -0.102 0.000 3.067 73 T HA 0.045 4.395 4.350 -0.000 0.000 0.257 73 T C 1.154 175.838 174.700 -0.028 0.000 1.105 73 T CA 1.065 63.115 62.100 -0.084 0.000 1.104 73 T CB -0.437 68.350 68.868 -0.135 0.000 0.925 73 T HN 0.732 nan 8.240 nan 0.000 0.498 74 N N -0.072 118.613 118.700 -0.024 0.000 2.036 74 N HA 0.232 4.972 4.740 -0.000 0.000 0.228 74 N C 0.642 176.241 175.510 0.148 0.000 1.368 74 N CA -0.252 52.815 53.050 0.028 0.000 0.846 74 N CB -0.369 37.849 38.487 -0.448 0.000 1.145 74 N HN 0.301 nan 8.380 nan 0.000 0.502 75 L N -0.492 120.791 121.223 0.101 0.000 4.625 75 L HA -0.274 4.066 4.340 -0.000 0.000 0.428 75 L C -0.796 176.192 176.870 0.198 0.000 1.129 75 L CA 0.708 55.595 54.840 0.078 0.000 0.978 75 L CB -1.483 40.523 42.059 -0.089 0.000 2.043 75 L HN 0.183 nan 8.230 nan 0.000 0.847 76 Y N -0.198 120.106 120.300 0.007 0.000 2.346 76 Y HA 0.335 4.885 4.550 -0.000 0.000 0.330 76 Y C 0.749 176.670 175.900 0.035 0.000 1.178 76 Y CA -0.813 57.291 58.100 0.008 0.000 1.331 76 Y CB 0.789 39.276 38.460 0.045 0.000 1.253 76 Y HN -0.273 nan 8.280 nan 0.000 0.529 77 V N 5.209 125.191 119.914 0.113 0.000 2.432 77 V HA 0.071 4.191 4.120 -0.000 0.000 0.271 77 V C 0.850 177.004 176.094 0.100 0.000 1.046 77 V CA -0.153 62.197 62.300 0.083 0.000 0.945 77 V CB 0.676 32.512 31.823 0.023 0.000 0.992 77 V HN 0.793 nan 8.190 nan 0.000 0.471 78 V N 2.214 122.179 119.914 0.085 0.000 2.949 78 V HA 0.705 4.825 4.120 -0.000 0.000 0.245 78 V C 0.704 176.759 176.094 -0.066 0.000 1.086 78 V CA 0.909 63.242 62.300 0.055 0.000 1.097 78 V CB -0.199 31.658 31.823 0.056 0.000 0.762 78 V HN 0.993 nan 8.190 nan 0.000 0.470 79 A N -0.230 122.510 122.820 -0.133 0.000 2.544 79 A HA 0.775 5.095 4.320 -0.000 0.000 0.291 79 A C -1.552 176.051 177.584 0.032 0.000 1.055 79 A CA -0.230 51.666 52.037 -0.235 0.000 0.651 79 A CB 0.918 19.287 19.000 -1.051 0.000 1.296 79 A HN 1.240 nan 8.150 nan 0.000 0.431 80 Y N -0.615 119.568 120.300 -0.195 0.000 2.588 80 Y HA 0.814 5.364 4.550 -0.000 0.000 0.343 80 Y C -0.762 174.825 175.900 -0.520 0.000 1.065 80 Y CA -1.071 56.885 58.100 -0.240 0.000 1.038 80 Y CB 1.592 39.959 38.460 -0.155 0.000 1.297 80 Y HN 0.767 nan 8.280 nan 0.000 0.467 81 Q N 2.879 122.187 119.800 -0.820 0.000 2.331 81 Q HA 0.771 5.111 4.340 -0.000 0.000 0.267 81 Q C -1.921 173.879 176.000 -0.333 0.000 1.006 81 Q CA -0.718 54.550 55.803 -0.892 0.000 0.818 81 Q CB 1.882 29.692 28.738 -1.547 0.000 1.276 81 Q HN 1.115 nan 8.270 nan 0.000 0.450 82 A N 3.066 125.767 122.820 -0.199 0.000 2.340 82 A HA 0.723 5.043 4.320 -0.000 0.000 0.297 82 A C 0.643 178.174 177.584 -0.089 0.000 1.195 82 A CA 0.285 52.276 52.037 -0.077 0.000 0.769 82 A CB 0.705 19.729 19.000 0.039 0.000 1.163 82 A HN 1.225 nan 8.150 nan 0.000 0.472 83 G N 1.923 110.661 108.800 -0.103 0.000 2.675 83 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.312 83 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.312 83 G C 0.792 175.652 174.900 -0.066 0.000 1.186 83 G CA 0.918 45.978 45.100 -0.067 0.000 0.965 83 G HN 1.777 nan 8.290 nan 0.000 0.548 84 Q N 1.182 120.948 119.800 -0.057 0.000 2.141 84 Q HA 0.357 4.697 4.340 -0.000 0.000 0.248 84 Q C 0.050 175.986 176.000 -0.106 0.000 0.834 84 Q CA 0.215 55.980 55.803 -0.063 0.000 1.096 84 Q CB 0.509 29.228 28.738 -0.032 0.000 1.189 84 Q HN 0.655 nan 8.270 nan 0.000 0.471 85 Q N 0.438 120.144 119.800 -0.156 0.000 2.345 85 Q HA 0.624 4.964 4.340 -0.000 0.000 0.268 85 Q C -0.973 174.760 176.000 -0.446 0.000 1.054 85 Q CA -0.447 55.177 55.803 -0.298 0.000 0.835 85 Q CB 2.385 30.963 28.738 -0.266 0.000 1.339 85 Q HN 0.109 nan 8.270 nan 0.000 0.447 86 S N 1.385 116.744 115.700 -0.569 0.000 2.532 86 S HA 0.665 5.135 4.470 -0.000 0.000 0.299 86 S C -1.454 172.800 174.600 -0.576 0.000 1.105 86 S CA -0.499 57.441 58.200 -0.434 0.000 1.018 86 S CB 0.589 63.868 63.200 0.131 0.000 1.021 86 S HN 0.341 nan 8.310 nan 0.000 0.483 87 Y N 1.778 121.796 120.300 -0.469 0.000 2.338 87 Y HA 0.594 5.144 4.550 -0.000 0.000 0.333 87 Y C -0.814 174.939 175.900 -0.246 0.000 0.968 87 Y CA -1.021 56.914 58.100 -0.275 0.000 1.123 87 Y CB 0.830 39.019 38.460 -0.452 0.000 1.165 87 Y HN 0.501 nan 8.280 nan 0.000 0.452 88 F N 3.401 123.347 119.950 -0.008 0.000 2.444 88 F HA 0.505 5.032 4.527 -0.000 0.000 0.342 88 F C -0.498 175.270 175.800 -0.054 0.000 1.121 88 F CA -1.160 56.835 58.000 -0.007 0.000 0.997 88 F CB 1.052 40.033 39.000 -0.032 0.000 1.130 88 F HN 0.228 nan 8.300 nan 0.000 0.454 89 L N 3.120 124.382 121.223 0.065 0.000 2.426 89 L HA 0.158 4.497 4.340 -0.000 0.000 0.271 89 L C 0.577 177.444 176.870 -0.005 0.000 1.169 89 L CA -0.088 54.723 54.840 -0.048 0.000 0.836 89 L CB 0.195 42.265 42.059 0.019 0.000 1.112 89 L HN 0.521 nan 8.230 nan 0.000 0.465 90 K N 1.919 122.264 120.400 -0.091 0.000 2.524 90 K HA -0.063 4.257 4.320 -0.000 0.000 0.279 90 K C -0.050 176.572 176.600 0.037 0.000 0.993 90 K CA 0.653 56.921 56.287 -0.030 0.000 1.030 90 K CB 0.019 32.484 32.500 -0.058 0.000 0.891 90 K HN 0.737 nan 8.250 nan 0.000 0.488 91 D N 0.184 120.617 120.400 0.056 0.000 2.981 91 D HA -0.180 4.460 4.640 -0.000 0.000 0.203 91 D C -0.694 175.675 176.300 0.114 0.000 1.049 91 D CA 1.092 55.142 54.000 0.083 0.000 1.003 91 D CB -0.984 39.874 40.800 0.098 0.000 1.085 91 D HN 0.716 nan 8.370 nan 0.000 0.432 92 A N 0.896 123.793 122.820 0.127 0.000 2.498 92 A HA 0.425 4.745 4.320 -0.000 0.000 0.239 92 A C -1.566 176.116 177.584 0.162 0.000 1.068 92 A CA -0.562 51.580 52.037 0.175 0.000 0.766 92 A CB 0.106 19.246 19.000 0.234 0.000 1.003 92 A HN 0.108 nan 8.150 nan 0.000 0.497 93 P HA 0.124 nan 4.420 nan 0.000 0.263 93 P C 0.053 177.434 177.300 0.134 0.000 1.175 93 P CA 0.568 63.764 63.100 0.160 0.000 0.761 93 P CB 0.287 32.113 31.700 0.209 0.000 0.794 94 A N 2.873 125.742 122.820 0.082 0.000 2.540 94 A HA 0.401 4.721 4.320 -0.000 0.000 0.239 94 A C 1.578 179.198 177.584 0.060 0.000 1.061 94 A CA 0.682 52.750 52.037 0.051 0.000 0.758 94 A CB -1.159 17.859 19.000 0.030 0.000 0.991 94 A HN 0.977 nan 8.150 nan 0.000 0.502 95 G N 0.514 109.332 108.800 0.030 0.000 2.176 95 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.253 95 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.253 95 G C 1.158 176.095 174.900 0.061 0.000 0.979 95 G CA 1.171 46.291 45.100 0.033 0.000 0.641 95 G HN 1.932 nan 8.290 nan 0.000 0.530 96 A N 0.376 123.248 122.820 0.087 0.000 1.877 96 A HA 0.085 4.405 4.320 -0.000 0.000 0.216 96 A C 2.083 179.679 177.584 0.020 0.000 1.186 96 A CA 2.109 54.227 52.037 0.135 0.000 0.620 96 A CB -0.404 18.729 19.000 0.221 0.000 0.822 96 A HN 0.479 nan 8.150 nan 0.000 0.443 97 E N -0.214 119.811 120.200 -0.291 0.000 2.147 97 E HA -0.224 4.126 4.350 -0.000 0.000 0.199 97 E C 2.119 178.557 176.600 -0.271 0.000 1.005 97 E CA 2.008 57.986 56.400 -0.703 0.000 0.810 97 E CB -0.803 28.529 29.700 -0.612 0.000 0.736 97 E HN 0.832 nan 8.360 nan 0.000 0.460 98 T N -1.869 112.613 114.554 -0.121 0.000 3.113 98 T HA 0.012 4.362 4.350 -0.000 0.000 0.256 98 T C 1.515 176.230 174.700 0.024 0.000 1.131 98 T CA 0.389 62.463 62.100 -0.042 0.000 1.074 98 T CB 0.310 69.160 68.868 -0.030 0.000 0.944 98 T HN -0.044 nan 8.240 nan 0.000 0.516 99 Q N 0.533 120.375 119.800 0.070 0.000 2.471 99 Q HA 0.255 4.595 4.340 -0.000 0.000 0.241 99 Q C -0.009 176.078 176.000 0.145 0.000 0.886 99 Q CA 0.374 56.264 55.803 0.145 0.000 0.953 99 Q CB 0.270 29.167 28.738 0.265 0.000 1.108 99 Q HN 0.546 nan 8.270 nan 0.000 0.575 100 D N 1.184 121.616 120.400 0.053 0.000 2.264 100 D HA 0.176 4.816 4.640 -0.000 0.000 0.250 100 D C -0.351 175.945 176.300 -0.007 0.000 1.113 100 D CA -0.302 53.586 54.000 -0.187 0.000 0.871 100 D CB 0.605 41.142 40.800 -0.439 0.000 1.167 100 D HN -0.055 nan 8.370 nan 0.000 0.447 101 F N -0.250 119.776 119.950 0.126 0.000 2.667 101 F HA -0.229 4.298 4.527 -0.000 0.000 0.250 101 F C 0.653 176.498 175.800 0.074 0.000 1.029 101 F CA -0.296 57.752 58.000 0.079 0.000 0.944 101 F CB -2.041 36.980 39.000 0.036 0.000 0.994 101 F HN 0.303 nan 8.300 nan 0.000 0.842 102 A N 1.461 124.376 122.820 0.158 0.000 2.454 102 A HA 0.544 4.864 4.320 -0.000 0.000 0.260 102 A C 1.268 178.903 177.584 0.085 0.000 1.106 102 A CA 0.395 52.489 52.037 0.094 0.000 0.780 102 A CB 0.141 19.171 19.000 0.050 0.000 1.044 102 A HN 2.329 nan 8.150 nan 0.000 0.498 103 G N 2.123 110.958 108.800 0.059 0.000 2.270 103 G HA2 0.166 4.126 3.960 -0.000 0.000 0.224 103 G HA3 0.166 4.126 3.960 -0.000 0.000 0.224 103 G C 0.023 174.942 174.900 0.031 0.000 1.079 103 G CA 0.429 45.550 45.100 0.036 0.000 0.807 103 G HN 2.424 nan 8.290 nan 0.000 0.492 104 T N -3.295 111.274 114.554 0.026 0.000 2.868 104 T HA 0.655 5.005 4.350 -0.000 0.000 0.306 104 T C -0.191 174.481 174.700 -0.048 0.000 1.224 104 T CA -0.051 62.041 62.100 -0.013 0.000 1.012 104 T CB 1.883 70.742 68.868 -0.015 0.000 1.221 104 T HN 0.538 nan 8.240 nan 0.000 0.499 105 T N 2.932 117.427 114.554 -0.098 0.000 2.775 105 T HA 0.272 4.622 4.350 -0.000 0.000 0.287 105 T C 0.388 174.971 174.700 -0.195 0.000 0.909 105 T CA -0.302 61.721 62.100 -0.128 0.000 1.081 105 T CB -0.433 68.357 68.868 -0.131 0.000 0.891 105 T HN 0.412 nan 8.240 nan 0.000 0.544 106 R N 2.589 123.006 120.500 -0.137 0.000 2.347 106 R HA 0.471 4.811 4.340 -0.000 0.000 0.304 106 R C -0.027 176.172 176.300 -0.168 0.000 1.072 106 R CA -0.257 55.769 56.100 -0.123 0.000 0.980 106 R CB 0.601 30.812 30.300 -0.149 0.000 0.986 106 R HN 0.488 nan 8.270 nan 0.000 0.448 107 S N 0.709 116.303 115.700 -0.177 0.000 2.599 107 S HA 0.449 4.919 4.470 -0.000 0.000 0.287 107 S C -0.782 173.817 174.600 -0.002 0.000 1.105 107 S CA -0.977 57.144 58.200 -0.132 0.000 0.899 107 S CB 2.269 65.343 63.200 -0.209 0.000 1.100 107 S HN 0.421 nan 8.310 nan 0.000 0.482 108 S N 1.329 117.027 115.700 -0.005 0.000 2.509 108 S HA 0.577 5.047 4.470 -0.000 0.000 0.297 108 S C -0.430 174.141 174.600 -0.050 0.000 1.118 108 S CA -0.716 57.488 58.200 0.007 0.000 1.074 108 S CB 0.437 63.620 63.200 -0.028 0.000 1.038 108 S HN 0.478 nan 8.310 nan 0.000 0.498 109 L N 4.191 125.323 121.223 -0.152 0.000 2.357 109 L HA 0.388 4.728 4.340 -0.000 0.000 0.273 109 L C -1.288 175.285 176.870 -0.495 0.000 1.080 109 L CA -1.930 52.645 54.840 -0.443 0.000 0.803 109 L CB 0.899 42.454 42.059 -0.840 0.000 1.174 109 L HN 0.469 nan 8.230 nan 0.000 0.443 110 P HA -0.019 nan 4.420 nan 0.000 0.245 110 P C -0.637 176.433 177.300 -0.383 0.000 1.212 110 P CA 0.616 63.546 63.100 -0.284 0.000 0.774 110 P CB -0.117 31.570 31.700 -0.023 0.000 0.999 111 F N -0.776 118.931 119.950 -0.405 0.000 2.613 111 F HA 0.609 5.136 4.527 -0.000 0.000 0.314 111 F C -0.369 175.319 175.800 -0.187 0.000 1.075 111 F CA -2.082 55.660 58.000 -0.430 0.000 0.945 111 F CB 0.198 38.695 39.000 -0.839 0.000 1.310 111 F HN -0.300 nan 8.300 nan 0.000 0.467 112 N N -0.578 118.215 118.700 0.156 0.000 2.604 112 N HA 0.560 5.300 4.740 -0.000 0.000 0.297 112 N C 0.645 176.231 175.510 0.126 0.000 1.266 112 N CA -0.581 52.541 53.050 0.121 0.000 0.961 112 N CB 0.718 39.258 38.487 0.089 0.000 1.166 112 N HN 0.947 nan 8.380 nan 0.000 0.601 113 G N -1.455 107.346 108.800 0.001 0.000 2.920 113 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.208 113 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.208 113 G C 0.058 174.743 174.900 -0.357 0.000 1.159 113 G CA 0.116 45.107 45.100 -0.181 0.000 0.784 113 G HN 0.742 nan 8.290 nan 0.000 0.535 114 S N 0.044 115.621 115.700 -0.205 0.000 2.498 114 S HA 0.112 4.582 4.470 -0.000 0.000 0.281 114 S C 1.154 175.692 174.600 -0.102 0.000 1.265 114 S CA -0.610 57.484 58.200 -0.175 0.000 1.071 114 S CB 0.476 63.677 63.200 0.002 0.000 0.894 114 S HN 0.276 nan 8.310 nan 0.000 0.491 115 Y N 4.107 124.369 120.300 -0.064 0.000 2.096 115 Y HA -0.118 4.432 4.550 -0.000 0.000 0.276 115 Y C -0.517 175.356 175.900 -0.045 0.000 1.209 115 Y CA 2.031 60.093 58.100 -0.062 0.000 1.137 115 Y CB -2.359 36.073 38.460 -0.048 0.000 0.956 115 Y HN 0.557 nan 8.280 nan 0.000 0.506 116 P HA -0.172 nan 4.420 nan 0.000 0.213 116 P C 1.286 178.630 177.300 0.073 0.000 1.170 116 P CA 2.299 65.449 63.100 0.083 0.000 0.902 116 P CB -0.044 31.707 31.700 0.084 0.000 0.789 117 D N -1.284 119.174 120.400 0.097 0.000 2.078 117 D HA -0.160 4.480 4.640 -0.000 0.000 0.193 117 D C 1.827 178.228 176.300 0.168 0.000 0.990 117 D CA 0.851 54.946 54.000 0.158 0.000 0.827 117 D CB -0.881 40.011 40.800 0.153 0.000 0.975 117 D HN -0.173 nan 8.370 nan 0.000 0.451 118 L N 1.038 122.283 121.223 0.037 0.000 2.051 118 L HA -0.183 4.157 4.340 -0.000 0.000 0.214 118 L C 1.849 178.665 176.870 -0.090 0.000 1.076 118 L CA 1.922 56.685 54.840 -0.127 0.000 0.758 118 L CB -0.624 41.344 42.059 -0.152 0.000 0.890 118 L HN 0.159 nan 8.230 nan 0.000 0.433 119 E N -1.374 118.811 120.200 -0.025 0.000 2.347 119 E HA -0.158 4.192 4.350 -0.000 0.000 0.196 119 E C 2.195 178.732 176.600 -0.106 0.000 1.008 119 E CA 0.235 56.581 56.400 -0.090 0.000 0.852 119 E CB -0.092 29.524 29.700 -0.139 0.000 0.783 119 E HN 0.409 nan 8.360 nan 0.000 0.505 120 R N -0.276 120.216 120.500 -0.013 0.000 2.148 120 R HA -0.127 4.212 4.340 -0.000 0.000 0.227 120 R C 1.012 177.190 176.300 -0.204 0.000 1.103 120 R CA 1.155 57.200 56.100 -0.092 0.000 0.983 120 R CB 0.157 30.434 30.300 -0.038 0.000 0.874 120 R HN 0.253 nan 8.270 nan 0.000 0.451 121 Y N -2.214 118.003 120.300 -0.138 0.000 2.524 121 Y HA 0.281 4.831 4.550 -0.000 0.000 0.270 121 Y C 1.882 177.672 175.900 -0.183 0.000 1.094 121 Y CA 0.412 58.425 58.100 -0.146 0.000 1.276 121 Y CB 0.261 38.594 38.460 -0.212 0.000 1.130 121 Y HN 0.033 nan 8.280 nan 0.000 0.536 122 A N -0.258 122.517 122.820 -0.074 0.000 2.115 122 A HA 0.566 4.886 4.320 -0.000 0.000 0.211 122 A C 1.327 178.864 177.584 -0.079 0.000 1.169 122 A CA 0.807 52.781 52.037 -0.105 0.000 0.787 122 A CB -0.495 18.410 19.000 -0.158 0.000 0.858 122 A HN 0.444 nan 8.150 nan 0.000 0.474 123 G N -1.256 107.488 108.800 -0.094 0.000 2.603 123 G HA2 0.007 3.967 3.960 -0.000 0.000 0.686 123 G HA3 0.007 3.967 3.960 -0.000 0.000 0.686 123 G C -0.833 174.002 174.900 -0.108 0.000 1.286 123 G CA -0.451 44.612 45.100 -0.062 0.000 0.871 123 G HN 0.637 nan 8.290 nan 0.000 0.568 124 H N 0.487 119.524 119.070 -0.055 0.000 2.848 124 H HA 0.406 4.962 4.556 -0.000 0.000 0.341 124 H C 1.874 177.152 175.328 -0.084 0.000 1.060 124 H CA 0.478 56.488 56.048 -0.064 0.000 1.444 124 H CB 0.783 30.509 29.762 -0.060 0.000 1.446 124 H HN 0.588 nan 8.280 nan 0.000 0.583 125 R N 1.240 121.729 120.500 -0.018 0.000 2.096 125 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 125 R C 0.992 177.245 176.300 -0.078 0.000 1.127 125 R CA 1.616 57.665 56.100 -0.085 0.000 0.968 125 R CB -0.050 30.142 30.300 -0.179 0.000 0.861 125 R HN 0.774 nan 8.270 nan 0.000 0.440 126 D N -0.174 120.203 120.400 -0.037 0.000 2.392 126 D HA -0.145 4.495 4.640 -0.000 0.000 0.228 126 D C 0.943 177.210 176.300 -0.055 0.000 1.003 126 D CA 0.868 54.838 54.000 -0.050 0.000 0.917 126 D CB -0.003 40.776 40.800 -0.036 0.000 0.890 126 D HN 0.281 nan 8.370 nan 0.000 0.532 127 Q N -0.628 119.147 119.800 -0.042 0.000 2.140 127 Q HA 0.339 4.679 4.340 -0.000 0.000 0.227 127 Q C -0.050 175.908 176.000 -0.070 0.000 0.798 127 Q CA -0.188 55.584 55.803 -0.051 0.000 0.987 127 Q CB 1.430 30.151 28.738 -0.028 0.000 1.161 127 Q HN 0.299 nan 8.270 nan 0.000 0.480 128 I N 2.779 123.294 120.570 -0.093 0.000 2.307 128 I HA 0.293 4.462 4.170 -0.000 0.000 0.289 128 I C -2.346 173.659 176.117 -0.187 0.000 1.021 128 I CA -2.251 58.978 61.300 -0.119 0.000 1.224 128 I CB 1.172 39.108 38.000 -0.107 0.000 1.376 128 I HN -0.216 nan 8.210 nan 0.000 0.470 129 P HA 0.205 nan 4.420 nan 0.000 0.269 129 P C -0.790 176.308 177.300 -0.337 0.000 1.209 129 P CA 0.096 63.036 63.100 -0.266 0.000 0.776 129 P CB 0.650 32.244 31.700 -0.176 0.000 0.876 130 L N 1.533 122.412 121.223 -0.573 0.000 2.301 130 L HA 0.916 5.256 4.340 -0.000 0.000 0.264 130 L C 0.655 177.293 176.870 -0.387 0.000 1.016 130 L CA -0.572 53.922 54.840 -0.578 0.000 0.821 130 L CB 2.151 43.640 42.059 -0.950 0.000 1.346 130 L HN 0.637 nan 8.230 nan 0.000 0.429 131 G N 0.054 108.794 108.800 -0.099 0.000 2.369 131 G HA2 0.073 4.033 3.960 -0.000 0.000 0.307 131 G HA3 0.073 4.033 3.960 -0.000 0.000 0.307 131 G C -0.329 174.577 174.900 0.010 0.000 1.327 131 G CA -0.383 44.765 45.100 0.080 0.000 0.963 131 G HN 0.448 nan 8.290 nan 0.000 0.590 132 I N 0.397 120.979 120.570 0.020 0.000 2.264 132 I HA -0.023 4.147 4.170 -0.000 0.000 0.248 132 I C 2.120 178.227 176.117 -0.017 0.000 1.111 132 I CA 2.461 63.754 61.300 -0.013 0.000 1.382 132 I CB -0.202 37.796 38.000 -0.004 0.000 1.060 132 I HN 0.522 nan 8.210 nan 0.000 0.418 133 D N -0.150 120.245 120.400 -0.009 0.000 2.097 133 D HA -0.203 4.437 4.640 -0.000 0.000 0.195 133 D C 2.143 178.422 176.300 -0.034 0.000 0.989 133 D CA 1.203 55.192 54.000 -0.017 0.000 0.827 133 D CB -0.278 40.514 40.800 -0.012 0.000 0.966 133 D HN 0.386 nan 8.370 nan 0.000 0.456 134 Q N 0.123 119.893 119.800 -0.050 0.000 2.224 134 Q HA -0.049 4.291 4.340 -0.000 0.000 0.203 134 Q C 2.003 177.963 176.000 -0.067 0.000 0.970 134 Q CA 0.321 56.082 55.803 -0.070 0.000 0.865 134 Q CB -0.245 28.430 28.738 -0.105 0.000 0.922 134 Q HN 0.170 nan 8.270 nan 0.000 0.445 135 L N -0.275 120.915 121.223 -0.057 0.000 2.072 135 L HA -0.021 4.319 4.340 -0.000 0.000 0.205 135 L C 1.760 178.598 176.870 -0.055 0.000 1.079 135 L CA 1.436 56.243 54.840 -0.054 0.000 0.752 135 L CB -0.359 41.673 42.059 -0.045 0.000 0.906 135 L HN 0.234 nan 8.230 nan 0.000 0.436 136 I N -0.958 119.586 120.570 -0.043 0.000 2.202 136 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 136 I C 2.520 178.616 176.117 -0.034 0.000 1.091 136 I CA 1.115 62.393 61.300 -0.036 0.000 1.368 136 I CB -0.635 37.352 38.000 -0.022 0.000 1.058 136 I HN 0.248 nan 8.210 nan 0.000 0.410 137 A N 0.166 122.966 122.820 -0.034 0.000 1.940 137 A HA -0.195 4.124 4.320 -0.000 0.000 0.219 137 A C 2.476 180.031 177.584 -0.047 0.000 1.176 137 A CA 2.170 54.188 52.037 -0.030 0.000 0.631 137 A CB -0.660 18.319 19.000 -0.034 0.000 0.814 137 A HN 0.388 nan 8.150 nan 0.000 0.446 138 S N -0.599 115.059 115.700 -0.070 0.000 2.383 138 S HA -0.100 4.370 4.470 -0.000 0.000 0.227 138 S C 1.879 176.407 174.600 -0.119 0.000 1.026 138 S CA 1.282 59.421 58.200 -0.102 0.000 0.981 138 S CB -0.353 62.779 63.200 -0.113 0.000 0.818 138 S HN 0.365 nan 8.310 nan 0.000 0.472 139 V N 1.730 121.586 119.914 -0.098 0.000 2.295 139 V HA -0.181 3.939 4.120 -0.000 0.000 0.246 139 V C 2.517 178.545 176.094 -0.110 0.000 1.049 139 V CA 2.140 64.374 62.300 -0.109 0.000 1.024 139 V CB -1.326 30.446 31.823 -0.085 0.000 0.648 139 V HN 0.499 nan 8.190 nan 0.000 0.447 140 T N 0.527 115.050 114.554 -0.051 0.000 2.708 140 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 140 T C 2.038 176.760 174.700 0.036 0.000 1.037 140 T CA 1.581 63.694 62.100 0.021 0.000 1.146 140 T CB -0.473 68.452 68.868 0.094 0.000 0.865 140 T HN 0.558 nan 8.240 nan 0.000 0.435 141 A N 0.756 123.573 122.820 -0.005 0.000 2.019 141 A HA 0.069 4.389 4.320 -0.000 0.000 0.219 141 A C 2.185 179.740 177.584 -0.049 0.000 1.164 141 A CA 1.115 53.147 52.037 -0.009 0.000 0.644 141 A CB -0.615 18.360 19.000 -0.042 0.000 0.805 141 A HN 0.498 nan 8.150 nan 0.000 0.449 142 L N -2.070 119.081 121.223 -0.119 0.000 2.357 142 L HA 0.077 4.417 4.340 -0.000 0.000 0.211 142 L C 2.502 179.326 176.870 -0.077 0.000 1.075 142 L CA 0.627 55.378 54.840 -0.148 0.000 0.830 142 L CB -0.222 41.620 42.059 -0.362 0.000 0.996 142 L HN 0.292 nan 8.230 nan 0.000 0.467 143 R N 1.018 121.397 120.500 -0.201 0.000 2.096 143 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 143 R C -0.125 175.867 176.300 -0.513 0.000 1.127 143 R CA 1.349 57.191 56.100 -0.430 0.000 0.968 143 R CB -0.311 29.537 30.300 -0.754 0.000 0.861 143 R HN 0.030 nan 8.270 nan 0.000 0.440 144 F N 1.160 121.123 119.950 0.022 0.000 2.411 144 F HA 0.445 4.972 4.527 -0.000 0.000 0.352 144 F C -1.759 174.060 175.800 0.032 0.000 1.123 144 F CA -3.185 54.831 58.000 0.026 0.000 1.044 144 F CB 0.973 39.980 39.000 0.013 0.000 1.135 144 F HN -0.066 nan 8.300 nan 0.000 0.461 145 P HA 0.342 nan 4.420 nan 0.000 0.268 145 P C 0.715 178.094 177.300 0.132 0.000 1.208 145 P CA 0.564 63.762 63.100 0.164 0.000 0.777 145 P CB 0.768 32.566 31.700 0.163 0.000 0.875 146 G N 0.504 109.366 108.800 0.103 0.000 2.336 146 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.194 146 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.194 146 G C 0.567 175.506 174.900 0.065 0.000 0.999 146 G CA -0.244 44.903 45.100 0.077 0.000 0.669 146 G HN 0.885 nan 8.290 nan 0.000 0.482 147 G N 1.112 109.950 108.800 0.064 0.000 2.491 147 G HA2 0.563 4.523 3.960 -0.000 0.000 0.242 147 G HA3 0.563 4.523 3.960 -0.000 0.000 0.242 147 G C 0.771 175.703 174.900 0.053 0.000 1.266 147 G CA 1.142 46.270 45.100 0.046 0.000 0.844 147 G HN 1.544 nan 8.290 nan 0.000 0.571 148 S N 1.050 116.780 115.700 0.051 0.000 2.606 148 S HA 0.145 4.615 4.470 -0.000 0.000 0.257 148 S C 1.515 176.172 174.600 0.095 0.000 1.327 148 S CA 0.355 58.597 58.200 0.069 0.000 0.984 148 S CB 0.924 64.158 63.200 0.057 0.000 0.941 148 S HN 0.479 nan 8.310 nan 0.000 0.576 149 T N 0.624 115.263 114.554 0.143 0.000 2.821 149 T HA -0.057 4.293 4.350 -0.000 0.000 0.267 149 T C 1.898 176.711 174.700 0.189 0.000 1.046 149 T CA 1.351 63.592 62.100 0.235 0.000 1.139 149 T CB -0.388 68.686 68.868 0.343 0.000 0.871 149 T HN 0.665 nan 8.240 nan 0.000 0.454 150 R N 0.650 121.222 120.500 0.121 0.000 2.105 150 R HA -0.131 4.209 4.340 -0.000 0.000 0.239 150 R C 2.232 178.531 176.300 -0.002 0.000 1.135 150 R CA 1.746 57.875 56.100 0.048 0.000 0.967 150 R CB -0.431 29.884 30.300 0.026 0.000 0.861 150 R HN 0.279 nan 8.270 nan 0.000 0.442 151 T N 0.555 115.115 114.554 0.010 0.000 2.857 151 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 151 T C 1.686 176.358 174.700 -0.048 0.000 1.048 151 T CA 1.180 63.268 62.100 -0.021 0.000 1.139 151 T CB -0.053 68.811 68.868 -0.007 0.000 0.874 151 T HN 0.400 nan 8.240 nan 0.000 0.455 152 Q N 0.658 120.454 119.800 -0.006 0.000 2.016 152 Q HA -0.019 4.321 4.340 -0.000 0.000 0.200 152 Q C 2.813 178.779 176.000 -0.057 0.000 0.978 152 Q CA 1.414 57.209 55.803 -0.013 0.000 0.833 152 Q CB -0.357 28.466 28.738 0.143 0.000 0.895 152 Q HN 0.532 nan 8.270 nan 0.000 0.427 153 A N 1.504 124.244 122.820 -0.134 0.000 1.873 153 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 153 A C 2.061 179.472 177.584 -0.288 0.000 1.193 153 A CA 1.895 53.624 52.037 -0.513 0.000 0.629 153 A CB -0.671 17.907 19.000 -0.704 0.000 0.826 153 A HN 0.274 nan 8.150 nan 0.000 0.447 154 R N -0.430 119.961 120.500 -0.182 0.000 2.081 154 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 154 R C 2.322 178.541 176.300 -0.134 0.000 1.131 154 R CA 1.765 57.783 56.100 -0.136 0.000 0.960 154 R CB -0.300 29.941 30.300 -0.098 0.000 0.856 154 R HN 0.501 nan 8.270 nan 0.000 0.436 155 S N 0.594 116.208 115.700 -0.144 0.000 2.382 155 S HA -0.089 4.381 4.470 -0.000 0.000 0.228 155 S C 1.862 176.357 174.600 -0.175 0.000 1.027 155 S CA 1.211 59.315 58.200 -0.160 0.000 0.991 155 S CB -0.127 62.954 63.200 -0.198 0.000 0.823 155 S HN 0.303 nan 8.310 nan 0.000 0.469 156 I N 0.863 121.321 120.570 -0.188 0.000 2.252 156 I HA -0.148 4.021 4.170 -0.000 0.000 0.245 156 I C 2.254 178.299 176.117 -0.119 0.000 1.102 156 I CA 0.714 61.917 61.300 -0.162 0.000 1.385 156 I CB -0.261 37.669 38.000 -0.116 0.000 1.064 156 I HN 0.237 nan 8.210 nan 0.000 0.414 157 L N 0.992 122.143 121.223 -0.120 0.000 2.079 157 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 157 L C 2.255 179.103 176.870 -0.036 0.000 1.081 157 L CA 1.877 56.682 54.840 -0.059 0.000 0.752 157 L CB -0.496 41.526 42.059 -0.061 0.000 0.896 157 L HN 0.147 nan 8.230 nan 0.000 0.433 158 I N -1.707 118.819 120.570 -0.073 0.000 2.315 158 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 158 I C 2.049 178.145 176.117 -0.035 0.000 1.117 158 I CA 0.450 61.707 61.300 -0.071 0.000 1.404 158 I CB -0.209 37.734 38.000 -0.095 0.000 1.071 158 I HN 0.231 nan 8.210 nan 0.000 0.419 159 L N 0.310 121.506 121.223 -0.044 0.000 2.044 159 L HA -0.135 4.205 4.340 -0.000 0.000 0.205 159 L C 2.441 179.323 176.870 0.021 0.000 1.075 159 L CA 1.818 56.652 54.840 -0.011 0.000 0.747 159 L CB -1.014 41.017 42.059 -0.047 0.000 0.903 159 L HN 0.180 nan 8.230 nan 0.000 0.435 160 I N -0.570 119.993 120.570 -0.012 0.000 2.194 160 I HA -0.383 3.787 4.170 -0.000 0.000 0.246 160 I C 2.541 178.686 176.117 0.048 0.000 1.093 160 I CA 1.338 62.627 61.300 -0.019 0.000 1.355 160 I CB -0.197 37.743 38.000 -0.099 0.000 1.046 160 I HN 0.435 nan 8.210 nan 0.000 0.413 161 Q N -0.237 119.614 119.800 0.084 0.000 2.187 161 Q HA -0.058 4.282 4.340 -0.000 0.000 0.199 161 Q C 2.125 178.213 176.000 0.146 0.000 0.957 161 Q CA 1.115 56.990 55.803 0.119 0.000 0.857 161 Q CB 0.025 28.809 28.738 0.076 0.000 0.929 161 Q HN 0.553 nan 8.270 nan 0.000 0.453 162 M N -0.566 119.121 119.600 0.146 0.000 2.556 162 M HA 0.100 4.580 4.480 -0.000 0.000 0.245 162 M C 1.299 177.801 176.300 0.337 0.000 1.128 162 M CA 0.741 56.187 55.300 0.243 0.000 1.069 162 M CB 0.458 33.162 32.600 0.173 0.000 1.469 162 M HN 0.190 nan 8.290 nan 0.000 0.494 163 I N -1.993 118.707 120.570 0.217 0.000 3.674 163 I HA 0.007 4.177 4.170 -0.000 0.000 0.248 163 I C 2.106 178.256 176.117 0.056 0.000 1.134 163 I CA 0.222 61.635 61.300 0.188 0.000 1.519 163 I CB -0.208 37.920 38.000 0.213 0.000 1.598 163 I HN -0.033 nan 8.210 nan 0.000 0.442 164 S N 0.979 116.689 115.700 0.018 0.000 2.348 164 S HA -0.150 4.320 4.470 -0.000 0.000 0.221 164 S C 1.791 176.330 174.600 -0.102 0.000 1.033 164 S CA 1.420 59.579 58.200 -0.068 0.000 1.010 164 S CB -0.250 62.899 63.200 -0.085 0.000 0.891 164 S HN 0.340 nan 8.310 nan 0.000 0.442 165 E N 1.465 121.663 120.200 -0.003 0.000 2.153 165 E HA -0.020 4.330 4.350 -0.000 0.000 0.194 165 E C 2.219 178.895 176.600 0.126 0.000 0.988 165 E CA 0.988 57.432 56.400 0.073 0.000 0.811 165 E CB -0.452 29.348 29.700 0.167 0.000 0.746 165 E HN 0.507 nan 8.360 nan 0.000 0.466 166 A N 1.152 124.049 122.820 0.129 0.000 2.014 166 A HA 0.059 4.379 4.320 -0.000 0.000 0.218 166 A C 2.330 179.933 177.584 0.032 0.000 1.163 166 A CA 1.488 53.621 52.037 0.161 0.000 0.652 166 A CB -0.249 18.900 19.000 0.248 0.000 0.808 166 A HN 0.241 nan 8.150 nan 0.000 0.449 167 A N -0.208 122.571 122.820 -0.068 0.000 1.970 167 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 167 A C 2.208 179.680 177.584 -0.186 0.000 1.170 167 A CA 1.143 53.091 52.037 -0.148 0.000 0.645 167 A CB -0.274 18.620 19.000 -0.176 0.000 0.816 167 A HN 0.524 nan 8.150 nan 0.000 0.447 168 R N -2.016 118.310 120.500 -0.290 0.000 2.100 168 R HA 0.153 4.493 4.340 -0.000 0.000 0.220 168 R C -0.638 175.299 176.300 -0.604 0.000 1.091 168 R CA 0.562 56.320 56.100 -0.570 0.000 0.986 168 R CB -0.006 29.623 30.300 -1.119 0.000 0.888 168 R HN 0.447 nan 8.270 nan 0.000 0.444 169 F N 0.249 120.187 119.950 -0.019 0.000 2.507 169 F HA 0.324 4.851 4.527 -0.000 0.000 0.325 169 F C 0.897 176.757 175.800 0.101 0.000 1.116 169 F CA -1.091 56.940 58.000 0.051 0.000 0.930 169 F CB 1.406 40.424 39.000 0.030 0.000 1.146 169 F HN -0.215 nan 8.300 nan 0.000 0.447 170 N N 2.996 121.876 118.700 0.299 0.000 2.270 170 N HA -0.039 4.701 4.740 -0.000 0.000 0.181 170 N C -1.162 174.523 175.510 0.292 0.000 1.016 170 N CA 1.096 54.325 53.050 0.299 0.000 0.870 170 N CB -0.717 37.876 38.487 0.177 0.000 0.979 170 N HN 0.397 nan 8.380 nan 0.000 0.431 171 P HA -0.022 nan 4.420 nan 0.000 0.218 171 P C 1.525 178.990 177.300 0.275 0.000 1.149 171 P CA 0.833 64.055 63.100 0.205 0.000 0.817 171 P CB 0.118 31.955 31.700 0.228 0.000 0.785 172 I N -1.693 119.046 120.570 0.283 0.000 2.333 172 I HA -0.144 4.026 4.170 -0.000 0.000 0.246 172 I C 2.140 178.476 176.117 0.366 0.000 1.106 172 I CA 0.720 62.194 61.300 0.290 0.000 1.411 172 I CB -0.503 37.653 38.000 0.260 0.000 1.082 172 I HN -0.066 nan 8.210 nan 0.000 0.420 173 L N 0.327 121.791 121.223 0.401 0.000 2.046 173 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 173 L C 2.082 179.277 176.870 0.542 0.000 1.077 173 L CA 1.916 57.017 54.840 0.435 0.000 0.747 173 L CB -0.710 41.531 42.059 0.304 0.000 0.896 173 L HN 0.176 nan 8.230 nan 0.000 0.432 174 W N 0.183 121.651 121.300 0.281 0.000 2.388 174 W HA -0.056 4.604 4.660 -0.000 0.000 0.294 174 W C 2.980 179.584 176.519 0.141 0.000 1.212 174 W CA 1.634 59.121 57.345 0.236 0.000 1.271 174 W CB -0.426 29.141 29.460 0.179 0.000 1.126 174 W HN 0.129 nan 8.180 nan 0.000 0.535 175 R N 0.191 120.889 120.500 0.331 0.000 2.073 175 R HA -0.057 4.282 4.340 -0.000 0.000 0.229 175 R C 2.243 178.536 176.300 -0.012 0.000 1.120 175 R CA 1.541 57.708 56.100 0.111 0.000 0.967 175 R CB -0.506 29.834 30.300 0.067 0.000 0.862 175 R HN 0.062 nan 8.270 nan 0.000 0.436 176 A N 1.136 124.030 122.820 0.123 0.000 1.902 176 A HA -0.199 4.120 4.320 -0.000 0.000 0.217 176 A C 2.165 179.727 177.584 -0.036 0.000 1.181 176 A CA 1.510 53.591 52.037 0.072 0.000 0.623 176 A CB -0.580 18.532 19.000 0.185 0.000 0.818 176 A HN 0.388 nan 8.150 nan 0.000 0.443 177 R N -0.486 120.121 120.500 0.178 0.000 2.096 177 R HA -0.194 4.146 4.340 -0.000 0.000 0.235 177 R C 2.413 178.713 176.300 0.001 0.000 1.127 177 R CA 1.754 57.961 56.100 0.179 0.000 0.968 177 R CB -0.347 30.119 30.300 0.277 0.000 0.861 177 R HN 0.732 nan 8.270 nan 0.000 0.440 178 Q N -0.458 119.308 119.800 -0.056 0.000 2.030 178 Q HA -0.228 4.112 4.340 -0.000 0.000 0.204 178 Q C 1.526 177.355 176.000 -0.286 0.000 0.986 178 Q CA 1.940 57.620 55.803 -0.206 0.000 0.843 178 Q CB -0.189 28.367 28.738 -0.304 0.000 0.904 178 Q HN 0.490 nan 8.270 nan 0.000 0.420 179 Y N 0.068 120.262 120.300 -0.176 0.000 2.373 179 Y HA -0.053 4.497 4.550 -0.000 0.000 0.293 179 Y C 2.024 177.890 175.900 -0.057 0.000 1.129 179 Y CA 0.680 58.708 58.100 -0.121 0.000 1.226 179 Y CB 0.088 38.446 38.460 -0.170 0.000 1.000 179 Y HN 0.152 nan 8.280 nan 0.000 0.549 180 I N -0.232 120.360 120.570 0.036 0.000 2.493 180 I HA -0.282 3.888 4.170 -0.000 0.000 0.254 180 I C 1.898 178.013 176.117 -0.003 0.000 1.160 180 I CA 0.929 62.221 61.300 -0.014 0.000 1.445 180 I CB -0.213 37.707 38.000 -0.134 0.000 1.086 180 I HN 0.297 nan 8.210 nan 0.000 0.433 181 N N 0.399 119.085 118.700 -0.023 0.000 2.207 181 N HA -0.110 4.630 4.740 -0.000 0.000 0.182 181 N C 1.965 177.458 175.510 -0.029 0.000 1.020 181 N CA 1.764 54.796 53.050 -0.030 0.000 0.858 181 N CB -0.021 38.430 38.487 -0.059 0.000 0.991 181 N HN 0.313 nan 8.380 nan 0.000 0.427 182 S N -0.939 114.737 115.700 -0.040 0.000 2.562 182 S HA 0.185 4.655 4.470 -0.000 0.000 0.221 182 S C 1.502 176.120 174.600 0.031 0.000 0.975 182 S CA 0.753 58.940 58.200 -0.022 0.000 0.918 182 S CB 0.201 63.362 63.200 -0.066 0.000 0.772 182 S HN 0.403 nan 8.310 nan 0.000 0.531 183 G N 1.084 109.916 108.800 0.052 0.000 2.220 183 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.269 183 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.269 183 G C 0.364 175.329 174.900 0.108 0.000 0.977 183 G CA 0.178 45.317 45.100 0.065 0.000 0.634 183 G HN 1.332 nan 8.290 nan 0.000 0.539 184 A N -0.040 122.886 122.820 0.176 0.000 2.386 184 A HA 0.716 5.036 4.320 -0.000 0.000 0.248 184 A C 0.785 178.528 177.584 0.265 0.000 1.082 184 A CA 1.000 53.182 52.037 0.243 0.000 0.789 184 A CB 0.521 19.741 19.000 0.366 0.000 1.025 184 A HN 1.008 nan 8.150 nan 0.000 0.490 185 S N -0.101 115.684 115.700 0.142 0.000 2.617 185 S HA 0.787 5.257 4.470 -0.000 0.000 0.283 185 S C -0.620 173.964 174.600 -0.027 0.000 1.189 185 S CA -0.237 57.995 58.200 0.052 0.000 1.036 185 S CB 0.842 64.028 63.200 -0.024 0.000 1.014 185 S HN 0.887 nan 8.310 nan 0.000 0.522 186 F N -0.562 119.151 119.950 -0.395 0.000 2.662 186 F HA 0.745 5.272 4.527 -0.000 0.000 0.312 186 F C -1.879 173.750 175.800 -0.285 0.000 1.113 186 F CA -1.435 56.261 58.000 -0.506 0.000 0.951 186 F CB 0.601 38.911 39.000 -1.150 0.000 1.344 186 F HN 0.336 nan 8.300 nan 0.000 0.462 187 L N 2.239 123.333 121.223 -0.214 0.000 2.331 187 L HA 0.612 4.952 4.340 -0.000 0.000 0.275 187 L C -2.433 174.387 176.870 -0.083 0.000 1.022 187 L CA -2.050 52.653 54.840 -0.228 0.000 0.812 187 L CB 2.012 44.005 42.059 -0.109 0.000 1.257 187 L HN 0.443 nan 8.230 nan 0.000 0.435 188 P HA 0.082 nan 4.420 nan 0.000 0.271 188 P C -1.361 175.954 177.300 0.025 0.000 1.216 188 P CA -0.388 62.715 63.100 0.006 0.000 0.771 188 P CB 0.475 32.130 31.700 -0.075 0.000 0.864 189 D N 1.329 121.776 120.400 0.079 0.000 2.451 189 D HA 0.028 4.668 4.640 -0.000 0.000 0.259 189 D C 1.170 177.495 176.300 0.042 0.000 1.201 189 D CA -0.598 53.443 54.000 0.067 0.000 1.028 189 D CB -0.107 40.759 40.800 0.109 0.000 1.095 189 D HN 0.012 nan 8.370 nan 0.000 0.539 190 V N -0.488 119.455 119.914 0.049 0.000 2.282 190 V HA -0.302 3.818 4.120 -0.000 0.000 0.249 190 V C 2.189 178.315 176.094 0.054 0.000 1.057 190 V CA 1.998 64.320 62.300 0.036 0.000 1.032 190 V CB -1.184 30.667 31.823 0.047 0.000 0.645 190 V HN 0.596 nan 8.190 nan 0.000 0.447 191 Y N 0.297 120.580 120.300 -0.029 0.000 2.097 191 Y HA -0.329 4.221 4.550 -0.000 0.000 0.282 191 Y C 2.627 178.479 175.900 -0.080 0.000 1.152 191 Y CA 2.329 60.402 58.100 -0.045 0.000 1.136 191 Y CB -0.382 38.061 38.460 -0.028 0.000 0.975 191 Y HN 0.208 nan 8.280 nan 0.000 0.498 192 M N -0.602 118.915 119.600 -0.138 0.000 2.080 192 M HA -0.239 4.241 4.480 -0.000 0.000 0.260 192 M C 2.026 178.166 176.300 -0.268 0.000 1.068 192 M CA 2.077 57.236 55.300 -0.236 0.000 1.109 192 M CB -0.383 32.206 32.600 -0.020 0.000 1.342 192 M HN 0.413 nan 8.290 nan 0.000 0.405 193 L N -0.187 120.930 121.223 -0.177 0.000 2.083 193 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 193 L C 2.184 178.927 176.870 -0.212 0.000 1.083 193 L CA 1.531 56.249 54.840 -0.204 0.000 0.752 193 L CB -0.810 41.158 42.059 -0.152 0.000 0.899 193 L HN 0.416 nan 8.230 nan 0.000 0.433 194 E N -0.117 119.970 120.200 -0.189 0.000 2.216 194 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 194 E C 2.366 178.825 176.600 -0.235 0.000 0.988 194 E CA 0.501 56.810 56.400 -0.152 0.000 0.834 194 E CB 0.071 29.725 29.700 -0.075 0.000 0.772 194 E HN 0.468 nan 8.360 nan 0.000 0.479 195 L N 1.058 121.994 121.223 -0.477 0.000 2.027 195 L HA -0.196 4.144 4.340 -0.000 0.000 0.206 195 L C 2.266 178.804 176.870 -0.554 0.000 1.074 195 L CA 1.314 55.689 54.840 -0.776 0.000 0.745 195 L CB -0.286 40.968 42.059 -1.342 0.000 0.898 195 L HN 0.148 nan 8.230 nan 0.000 0.433 196 E N -0.439 119.559 120.200 -0.337 0.000 2.085 196 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 196 E C 1.891 178.627 176.600 0.228 0.000 0.994 196 E CA 1.959 58.386 56.400 0.045 0.000 0.801 196 E CB -0.207 29.463 29.700 -0.051 0.000 0.743 196 E HN 0.573 nan 8.360 nan 0.000 0.453 197 T N -1.384 113.222 114.554 0.087 0.000 3.113 197 T HA -0.003 4.347 4.350 -0.000 0.000 0.256 197 T C 1.726 176.534 174.700 0.180 0.000 1.131 197 T CA 0.820 63.015 62.100 0.158 0.000 1.074 197 T CB 0.061 68.966 68.868 0.062 0.000 0.944 197 T HN 0.106 nan 8.240 nan 0.000 0.516 198 S N -1.431 114.378 115.700 0.181 0.000 2.578 198 S HA 0.142 4.612 4.470 -0.000 0.000 0.231 198 S C 1.226 176.009 174.600 0.304 0.000 0.994 198 S CA -0.674 57.634 58.200 0.180 0.000 0.956 198 S CB -0.663 62.602 63.200 0.108 0.000 0.870 198 S HN 0.609 nan 8.310 nan 0.000 0.494 199 W N 3.099 124.569 121.300 0.285 0.000 2.342 199 W HA 0.047 4.707 4.660 -0.000 0.000 0.297 199 W C 2.013 178.605 176.519 0.122 0.000 1.213 199 W CA 1.596 59.140 57.345 0.331 0.000 1.251 199 W CB -0.819 28.849 29.460 0.346 0.000 1.136 199 W HN 0.349 nan 8.180 nan 0.000 0.526 200 G N -0.368 108.450 108.800 0.030 0.000 2.402 200 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.216 200 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.216 200 G C 1.372 176.128 174.900 -0.241 0.000 1.162 200 G CA 1.042 46.008 45.100 -0.224 0.000 0.777 200 G HN 0.419 nan 8.290 nan 0.000 0.539 201 Q N -0.254 119.478 119.800 -0.113 0.000 2.079 201 Q HA -0.085 4.254 4.340 -0.000 0.000 0.200 201 Q C 2.779 178.642 176.000 -0.229 0.000 0.974 201 Q CA 1.192 56.908 55.803 -0.145 0.000 0.840 201 Q CB -0.135 28.571 28.738 -0.053 0.000 0.898 201 Q HN 0.568 nan 8.270 nan 0.000 0.430 202 Q N -0.157 119.555 119.800 -0.147 0.000 2.050 202 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 202 Q C 2.288 178.102 176.000 -0.309 0.000 0.980 202 Q CA 1.471 57.183 55.803 -0.152 0.000 0.840 202 Q CB -0.021 28.772 28.738 0.092 0.000 0.898 202 Q HN 0.239 nan 8.270 nan 0.000 0.424 203 S N 0.324 115.781 115.700 -0.405 0.000 2.370 203 S HA -0.151 4.319 4.470 -0.000 0.000 0.226 203 S C 2.083 176.403 174.600 -0.467 0.000 1.033 203 S CA 1.698 59.611 58.200 -0.477 0.000 1.011 203 S CB -0.399 62.383 63.200 -0.696 0.000 0.852 203 S HN 0.418 nan 8.310 nan 0.000 0.457 204 T N 2.109 116.366 114.554 -0.495 0.000 2.701 204 T HA -0.078 4.272 4.350 -0.000 0.000 0.263 204 T C 1.996 176.276 174.700 -0.700 0.000 1.040 204 T CA 1.004 62.726 62.100 -0.630 0.000 1.147 204 T CB -0.322 68.226 68.868 -0.533 0.000 0.865 204 T HN 0.239 nan 8.240 nan 0.000 0.426 205 Q N 0.621 120.039 119.800 -0.636 0.000 2.096 205 Q HA -0.050 4.290 4.340 -0.000 0.000 0.204 205 Q C 2.610 178.147 176.000 -0.771 0.000 0.982 205 Q CA 0.973 56.288 55.803 -0.812 0.000 0.850 205 Q CB -0.951 26.978 28.738 -1.350 0.000 0.901 205 Q HN 0.385 nan 8.270 nan 0.000 0.422 206 V N 1.016 120.564 119.914 -0.610 0.000 2.427 206 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 206 V C 2.190 178.212 176.094 -0.120 0.000 1.051 206 V CA 1.770 63.958 62.300 -0.187 0.000 1.048 206 V CB -0.419 31.357 31.823 -0.078 0.000 0.666 206 V HN 0.403 nan 8.190 nan 0.000 0.456 207 Q N -1.301 118.366 119.800 -0.222 0.000 2.311 207 Q HA -0.066 4.274 4.340 -0.000 0.000 0.203 207 Q C 1.759 177.776 176.000 0.028 0.000 0.954 207 Q CA 1.034 56.750 55.803 -0.145 0.000 0.885 207 Q CB -0.014 28.573 28.738 -0.253 0.000 0.963 207 Q HN 0.771 nan 8.270 nan 0.000 0.471 208 H N -0.335 118.656 119.070 -0.131 0.000 2.551 208 H HA 0.129 4.685 4.556 -0.000 0.000 0.271 208 H C 0.511 175.817 175.328 -0.036 0.000 0.984 208 H CA -0.406 55.591 56.048 -0.086 0.000 1.164 208 H CB 0.640 30.342 29.762 -0.100 0.000 1.437 208 H HN 0.100 nan 8.280 nan 0.000 0.550 209 S N 1.247 117.011 115.700 0.106 0.000 2.560 209 S HA 0.019 4.489 4.470 -0.000 0.000 0.284 209 S C 0.424 175.090 174.600 0.111 0.000 1.327 209 S CA -0.459 57.837 58.200 0.160 0.000 1.055 209 S CB 1.206 64.570 63.200 0.273 0.000 0.868 209 S HN 0.086 nan 8.310 nan 0.000 0.506 210 T N 3.101 117.716 114.554 0.102 0.000 2.781 210 T HA 0.313 4.663 4.350 -0.000 0.000 0.305 210 T C -0.563 174.171 174.700 0.057 0.000 1.001 210 T CA -0.332 61.805 62.100 0.062 0.000 0.950 210 T CB 0.078 68.975 68.868 0.047 0.000 0.955 210 T HN 0.732 nan 8.240 nan 0.000 0.471 211 D N 2.862 123.289 120.400 0.046 0.000 2.723 211 D HA -0.203 4.437 4.640 -0.000 0.000 0.236 211 D C 1.331 177.655 176.300 0.040 0.000 1.138 211 D CA 1.656 55.676 54.000 0.034 0.000 0.676 211 D CB -1.323 39.490 40.800 0.022 0.000 1.069 211 D HN 1.143 nan 8.370 nan 0.000 0.430 212 G N -2.070 106.771 108.800 0.068 0.000 2.234 212 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.260 212 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.260 212 G C 0.459 175.406 174.900 0.078 0.000 0.987 212 G CA 0.290 45.435 45.100 0.076 0.000 0.625 212 G HN 0.639 nan 8.290 nan 0.000 0.532 213 V N 2.920 122.885 119.914 0.085 0.000 2.455 213 V HA 0.473 4.593 4.120 -0.000 0.000 0.273 213 V C 0.668 176.913 176.094 0.253 0.000 1.045 213 V CA -0.754 61.596 62.300 0.083 0.000 0.976 213 V CB 0.519 32.373 31.823 0.052 0.000 0.993 213 V HN 0.171 nan 8.190 nan 0.000 0.475 214 F N 4.497 124.457 119.950 0.018 0.000 2.495 214 F HA 0.241 4.768 4.527 -0.000 0.000 0.365 214 F C 1.654 177.469 175.800 0.025 0.000 1.090 214 F CA -0.658 57.355 58.000 0.021 0.000 1.235 214 F CB 0.151 39.162 39.000 0.018 0.000 1.119 214 F HN 0.516 nan 8.300 nan 0.000 0.562 215 N N 2.381 121.200 118.700 0.197 0.000 2.396 215 N HA -0.109 4.630 4.740 -0.000 0.000 0.180 215 N C -0.205 175.368 175.510 0.106 0.000 1.028 215 N CA 0.834 53.955 53.050 0.119 0.000 0.893 215 N CB 0.116 38.653 38.487 0.083 0.000 0.967 215 N HN 0.467 nan 8.380 nan 0.000 0.440 216 N N 1.057 119.825 118.700 0.113 0.000 2.648 216 N HA 0.291 5.031 4.740 -0.000 0.000 0.261 216 N C -2.797 172.794 175.510 0.135 0.000 1.138 216 N CA -0.913 52.191 53.050 0.090 0.000 0.804 216 N CB 2.177 40.691 38.487 0.045 0.000 1.237 216 N HN -0.038 nan 8.380 nan 0.000 0.532 217 P HA 0.094 nan 4.420 nan 0.000 0.269 217 P C -0.163 177.237 177.300 0.167 0.000 1.211 217 P CA 0.297 63.527 63.100 0.217 0.000 0.781 217 P CB 0.962 32.740 31.700 0.130 0.000 0.877 218 I N 0.911 121.600 120.570 0.199 0.000 2.389 218 I HA 0.493 4.663 4.170 -0.000 0.000 0.288 218 I C -0.038 176.149 176.117 0.117 0.000 0.999 218 I CA -0.818 60.567 61.300 0.142 0.000 1.129 218 I CB 1.753 39.850 38.000 0.162 0.000 1.288 218 I HN 0.253 nan 8.210 nan 0.000 0.444 219 A N 8.101 130.972 122.820 0.086 0.000 2.260 219 A HA 0.808 5.128 4.320 -0.000 0.000 0.314 219 A C -0.718 176.909 177.584 0.072 0.000 1.257 219 A CA -0.420 51.660 52.037 0.072 0.000 0.871 219 A CB 0.523 19.555 19.000 0.054 0.000 1.166 219 A HN 0.713 nan 8.150 nan 0.000 0.522 220 L N 2.742 124.015 121.223 0.083 0.000 2.319 220 L HA 0.562 4.902 4.340 -0.000 0.000 0.281 220 L C 0.629 177.550 176.870 0.086 0.000 1.005 220 L CA -0.611 54.283 54.840 0.091 0.000 0.828 220 L CB 1.743 43.885 42.059 0.138 0.000 1.227 220 L HN 0.787 nan 8.230 nan 0.000 0.415 221 A N 5.295 128.153 122.820 0.064 0.000 2.492 221 A HA 0.456 4.776 4.320 -0.000 0.000 0.254 221 A C -0.149 177.473 177.584 0.064 0.000 1.091 221 A CA -0.088 51.979 52.037 0.050 0.000 0.768 221 A CB 0.051 19.072 19.000 0.035 0.000 1.028 221 A HN 0.680 nan 8.150 nan 0.000 0.498 222 L N 4.237 125.487 121.223 0.044 0.000 2.357 222 L HA 0.264 4.604 4.340 -0.000 0.000 0.273 222 L C -1.352 175.533 176.870 0.024 0.000 1.080 222 L CA -1.956 52.905 54.840 0.035 0.000 0.803 222 L CB 1.656 43.705 42.059 -0.017 0.000 1.174 222 L HN 0.498 nan 8.230 nan 0.000 0.443 223 P HA -0.140 nan 4.420 nan 0.000 0.216 223 P C -1.276 176.029 177.300 0.008 0.000 1.154 223 P CA 1.320 64.432 63.100 0.020 0.000 0.865 223 P CB -0.686 31.030 31.700 0.027 0.000 0.789 224 P HA -0.108 nan 4.420 nan 0.000 0.225 224 P C 0.978 178.275 177.300 -0.004 0.000 1.141 224 P CA 2.232 65.328 63.100 -0.006 0.000 0.774 224 P CB -0.643 31.046 31.700 -0.017 0.000 0.760 225 G N -2.371 106.429 108.800 0.000 0.000 2.278 225 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.210 225 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.210 225 G C 0.317 175.218 174.900 0.002 0.000 1.000 225 G CA 0.028 45.129 45.100 0.001 0.000 0.635 225 G HN 0.523 nan 8.290 nan 0.000 0.495 226 N N 0.122 118.822 118.700 -0.000 0.000 2.776 226 N HA 0.716 5.456 4.740 -0.000 0.000 0.319 226 N C 0.024 175.538 175.510 0.007 0.000 1.316 226 N CA 0.117 53.167 53.050 0.001 0.000 0.890 226 N CB 1.649 40.133 38.487 -0.005 0.000 1.165 226 N HN 1.044 nan 8.380 nan 0.000 0.596 227 V N -3.779 116.141 119.914 0.009 0.000 2.914 227 V HA 0.701 4.821 4.120 -0.000 0.000 0.314 227 V C -0.392 175.712 176.094 0.016 0.000 1.084 227 V CA -1.008 61.304 62.300 0.021 0.000 0.963 227 V CB 1.458 33.297 31.823 0.028 0.000 1.025 227 V HN 0.486 nan 8.190 nan 0.000 0.432 228 V N 2.555 122.489 119.914 0.032 0.000 2.459 228 V HA 0.742 4.862 4.120 -0.000 0.000 0.295 228 V C 0.020 176.145 176.094 0.052 0.000 1.029 228 V CA 0.289 62.605 62.300 0.027 0.000 0.874 228 V CB 1.987 33.822 31.823 0.020 0.000 0.985 228 V HN 1.190 nan 8.190 nan 0.000 0.438 229 T N 8.178 122.755 114.554 0.037 0.000 2.797 229 T HA 0.545 4.895 4.350 -0.000 0.000 0.279 229 T C -0.387 174.339 174.700 0.042 0.000 0.991 229 T CA -0.309 61.821 62.100 0.049 0.000 0.979 229 T CB 1.139 70.026 68.868 0.033 0.000 0.943 229 T HN 0.562 nan 8.240 nan 0.000 0.444 230 L N 3.750 125.025 121.223 0.086 0.000 2.270 230 L HA 0.355 4.695 4.340 -0.000 0.000 0.286 230 L C 1.552 178.411 176.870 -0.020 0.000 1.059 230 L CA -0.554 54.325 54.840 0.064 0.000 0.839 230 L CB 0.507 42.721 42.059 0.258 0.000 1.221 230 L HN 0.878 nan 8.230 nan 0.000 0.431 231 T N -1.778 112.632 114.554 -0.239 0.000 2.990 231 T HA 0.124 4.474 4.350 -0.000 0.000 0.250 231 T C 0.639 174.975 174.700 -0.607 0.000 1.041 231 T CA -0.155 61.786 62.100 -0.265 0.000 1.010 231 T CB 0.351 69.149 68.868 -0.116 0.000 1.003 231 T HN 0.444 nan 8.240 nan 0.000 0.499 232 N N 0.422 118.602 118.700 -0.867 0.000 2.357 232 N HA 0.299 5.039 4.740 -0.000 0.000 0.284 232 N C 0.589 175.559 175.510 -0.899 0.000 1.236 232 N CA -0.416 52.180 53.050 -0.757 0.000 0.774 232 N CB 2.391 40.691 38.487 -0.312 0.000 1.534 232 N HN 0.161 nan 8.380 nan 0.000 0.478 233 I N 0.626 120.954 120.570 -0.402 0.000 2.756 233 I HA 0.029 4.199 4.170 -0.000 0.000 0.262 233 I C 1.784 177.879 176.117 -0.036 0.000 1.225 233 I CA 1.111 62.401 61.300 -0.017 0.000 1.472 233 I CB -0.039 38.073 38.000 0.188 0.000 1.094 233 I HN 0.434 nan 8.210 nan 0.000 0.454 234 R N 0.777 121.217 120.500 -0.100 0.000 2.235 234 R HA -0.076 4.264 4.340 -0.000 0.000 0.213 234 R C 1.208 177.478 176.300 -0.050 0.000 1.059 234 R CA 1.114 57.182 56.100 -0.053 0.000 0.997 234 R CB -0.267 29.998 30.300 -0.060 0.000 0.884 234 R HN 0.491 nan 8.270 nan 0.000 0.462 235 D N -0.607 119.733 120.400 -0.099 0.000 2.277 235 D HA -0.087 4.553 4.640 -0.000 0.000 0.208 235 D C 1.635 177.961 176.300 0.042 0.000 0.962 235 D CA 1.011 54.981 54.000 -0.050 0.000 0.865 235 D CB 0.479 41.217 40.800 -0.103 0.000 0.939 235 D HN 0.231 nan 8.370 nan 0.000 0.510 236 V N -1.700 118.264 119.914 0.083 0.000 3.604 236 V HA 0.161 4.280 4.120 -0.000 0.000 0.277 236 V C 1.984 178.165 176.094 0.145 0.000 1.399 236 V CA -0.243 62.159 62.300 0.170 0.000 1.034 236 V CB -0.040 31.945 31.823 0.271 0.000 0.824 236 V HN -0.116 nan 8.190 nan 0.000 0.439 237 I N 2.716 123.347 120.570 0.102 0.000 2.300 237 I HA -0.218 3.952 4.170 -0.000 0.000 0.252 237 I C 2.280 178.449 176.117 0.087 0.000 1.119 237 I CA 2.210 63.565 61.300 0.091 0.000 1.384 237 I CB -0.494 37.544 38.000 0.063 0.000 1.062 237 I HN 0.371 nan 8.210 nan 0.000 0.426 238 A N -1.218 121.646 122.820 0.073 0.000 2.030 238 A HA -0.008 4.312 4.320 -0.000 0.000 0.215 238 A C 2.367 179.994 177.584 0.071 0.000 1.164 238 A CA 1.169 53.238 52.037 0.053 0.000 0.697 238 A CB -0.651 18.353 19.000 0.007 0.000 0.827 238 A HN 0.550 nan 8.150 nan 0.000 0.457 239 S N -0.984 114.793 115.700 0.128 0.000 2.460 239 S HA 0.189 4.659 4.470 -0.000 0.000 0.226 239 S C 0.563 175.322 174.600 0.266 0.000 1.057 239 S CA 0.004 58.326 58.200 0.203 0.000 0.948 239 S CB -0.602 62.760 63.200 0.271 0.000 0.822 239 S HN 0.329 nan 8.310 nan 0.000 0.512 240 L N 2.809 124.177 121.223 0.241 0.000 2.515 240 L HA 0.580 4.920 4.340 -0.000 0.000 0.281 240 L C 1.042 177.941 176.870 0.049 0.000 1.131 240 L CA -0.074 54.840 54.840 0.123 0.000 0.905 240 L CB 0.157 42.313 42.059 0.161 0.000 1.246 240 L HN 0.307 nan 8.230 nan 0.000 0.463 241 A N 5.990 128.796 122.820 -0.023 0.000 2.030 241 A HA 0.269 4.589 4.320 -0.000 0.000 0.215 241 A C 0.804 178.373 177.584 -0.025 0.000 1.164 241 A CA 0.702 52.736 52.037 -0.005 0.000 0.697 241 A CB -0.044 18.948 19.000 -0.013 0.000 0.827 241 A HN 0.662 nan 8.150 nan 0.000 0.457 242 I N -0.870 119.688 120.570 -0.020 0.000 2.787 242 I HA 0.428 4.598 4.170 -0.000 0.000 0.294 242 I C -1.640 174.588 176.117 0.186 0.000 1.365 242 I CA -0.898 60.412 61.300 0.016 0.000 1.029 242 I CB 1.774 39.762 38.000 -0.020 0.000 1.313 242 I HN 0.166 nan 8.210 nan 0.000 0.431 243 M N 6.497 126.137 119.600 0.067 0.000 2.644 243 M HA 0.438 4.918 4.480 -0.000 0.000 0.316 243 M C -0.976 175.253 176.300 -0.118 0.000 1.200 243 M CA -1.014 54.245 55.300 -0.068 0.000 0.944 243 M CB 1.942 34.402 32.600 -0.234 0.000 1.691 243 M HN 0.437 nan 8.290 nan 0.000 0.471 244 L N 1.552 122.454 121.223 -0.535 0.000 2.416 244 L HA 0.295 4.635 4.340 -0.000 0.000 0.272 244 L C -1.013 175.713 176.870 -0.240 0.000 1.161 244 L CA 0.273 54.873 54.840 -0.399 0.000 0.845 244 L CB 0.203 41.803 42.059 -0.766 0.000 1.119 244 L HN 0.509 nan 8.230 nan 0.000 0.464 245 F N 5.219 125.053 119.950 -0.193 0.000 2.462 245 F HA 0.223 4.750 4.527 -0.000 0.000 0.360 245 F C 0.722 176.427 175.800 -0.157 0.000 1.134 245 F CA 0.041 57.948 58.000 -0.155 0.000 1.148 245 F CB 0.528 39.459 39.000 -0.115 0.000 1.147 245 F HN 0.344 nan 8.300 nan 0.000 0.550 246 V N 4.620 124.434 119.914 -0.167 0.000 3.644 246 V HA -0.065 4.055 4.120 -0.000 0.000 0.267 246 V C 1.298 177.405 176.094 0.021 0.000 1.277 246 V CA 0.230 62.474 62.300 -0.094 0.000 1.096 246 V CB -0.559 31.111 31.823 -0.256 0.000 0.828 246 V HN 0.762 nan 8.190 nan 0.000 0.446 247 C N 0.732 120.002 119.300 -0.050 0.000 2.769 247 C HA 0.564 5.024 4.460 -0.000 0.000 0.296 247 C C 1.702 176.892 174.990 0.334 0.000 1.538 247 C CA 0.825 59.912 59.018 0.115 0.000 2.178 247 C CB 0.274 27.997 27.740 -0.027 0.000 2.077 247 C HN 0.737 nan 8.230 nan 0.000 0.648 248 G N -0.075 108.873 108.800 0.246 0.000 2.407 248 G HA2 0.149 4.109 3.960 -0.000 0.000 0.210 248 G HA3 0.149 4.109 3.960 -0.000 0.000 0.210 248 G C -0.316 174.634 174.900 0.084 0.000 1.015 248 G CA 0.247 45.436 45.100 0.150 0.000 0.807 248 G HN 0.737 nan 8.290 nan 0.000 0.539 249 E N 0.000 120.250 120.200 0.083 0.000 2.725 249 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 249 E CA 0.000 56.421 56.400 0.035 0.000 0.976 249 E CB 0.000 29.715 29.700 0.026 0.000 0.812 249 E HN 0.000 nan 8.360 nan 0.000 0.440