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 2jh1_1_A DATA FIRST_RESID 12 DATA SEQUENCE SHSPASGRYI QQMLDQRcQE IAAELcQSGL RKMcVPSSRI VARNAVGITH DATA SEQUENCE QNTLQWRcFD TASLLESNQE NNGVNcVDDc GHTIPcPGGV HRQNSNHATR DATA SEQUENCE HEILSKLVEE GVQRFcSPYQ ASANKYcNDK FPGTIARRSK GFGNNVEVAW DATA SEQUENCE RcYEKASLLY SVYAEcASNc GTTWYcPGGR RGTSTELDKR HYTEEEGIRQ DATA SEQUENCE AIGSVDSPcS EVEVcLPKDE NPPLcLDESG QISRT 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.630 174.600 0.050 0.000 1.055 12 S CA 0.000 58.200 58.200 0.000 0.000 1.107 12 S CB 0.000 63.239 63.200 0.065 0.000 0.593 13 H N 1.302 120.368 119.070 -0.007 0.000 2.466 13 H HA 0.804 5.360 4.556 0.000 0.000 0.338 13 H C -0.954 174.347 175.328 -0.045 0.000 1.091 13 H CA -0.377 55.665 56.048 -0.009 0.000 1.207 13 H CB 1.242 31.028 29.762 0.039 0.000 1.466 13 H HN 0.147 nan 8.280 nan 0.000 0.493 14 S N 3.376 119.063 115.700 -0.022 0.000 2.610 14 S HA 0.201 4.671 4.470 0.000 0.000 0.273 14 S C -1.954 172.470 174.600 -0.294 0.000 1.274 14 S CA -1.233 56.869 58.200 -0.162 0.000 1.023 14 S CB 0.869 63.949 63.200 -0.200 0.000 0.962 14 S HN 0.629 nan 8.310 nan 0.000 0.523 15 P HA 0.330 nan 4.420 nan 0.000 0.230 15 P C -1.211 175.191 177.300 -1.496 0.000 1.791 15 P CA 0.014 62.451 63.100 -1.106 0.000 1.020 15 P CB -0.416 31.023 31.700 -0.435 0.000 1.977 16 A N 0.509 122.613 122.820 -1.194 0.000 2.515 16 A HA 0.510 4.830 4.320 0.000 0.000 0.298 16 A C -0.084 177.458 177.584 -0.071 0.000 1.059 16 A CA -0.685 51.031 52.037 -0.535 0.000 0.698 16 A CB 1.314 20.176 19.000 -0.230 0.000 1.289 16 A HN 0.179 nan 8.150 nan 0.000 0.404 17 S N 0.328 116.191 115.700 0.273 0.000 2.563 17 S HA 0.275 4.745 4.470 0.000 0.000 0.294 17 S C 1.423 176.061 174.600 0.064 0.000 1.279 17 S CA 0.588 58.971 58.200 0.306 0.000 1.069 17 S CB 0.349 63.653 63.200 0.174 0.000 0.828 17 S HN 1.589 nan 8.310 nan 0.000 0.497 18 G N 3.190 111.850 108.800 -0.234 0.000 2.920 18 G HA2 0.049 4.009 3.960 0.000 0.000 0.208 18 G HA3 0.049 4.009 3.960 0.000 0.000 0.208 18 G C 0.430 174.881 174.900 -0.748 0.000 1.159 18 G CA -0.358 44.281 45.100 -0.768 0.000 0.784 18 G HN 0.934 nan 8.290 nan 0.000 0.535 19 R N -1.423 118.836 120.500 -0.402 0.000 3.422 19 R HA -0.229 4.111 4.340 0.000 0.000 0.267 19 R C 0.447 176.602 176.300 -0.242 0.000 1.074 19 R CA 0.523 56.515 56.100 -0.178 0.000 0.718 19 R CB -2.305 27.984 30.300 -0.017 0.000 1.157 19 R HN 0.481 nan 8.270 nan 0.000 0.440 20 Y N 0.034 120.156 120.300 -0.296 0.000 2.242 20 Y HA -0.099 4.451 4.550 0.000 0.000 0.291 20 Y C 2.512 178.229 175.900 -0.306 0.000 1.137 20 Y CA 1.552 59.344 58.100 -0.513 0.000 1.181 20 Y CB -0.117 37.470 38.460 -1.455 0.000 0.989 20 Y HN 0.218 nan 8.280 nan 0.000 0.527 21 I N -0.517 120.023 120.570 -0.050 0.000 2.142 21 I HA -0.332 3.838 4.170 0.000 0.000 0.240 21 I C 2.499 178.615 176.117 -0.001 0.000 1.078 21 I CA 1.721 63.047 61.300 0.044 0.000 1.343 21 I CB -0.503 37.555 38.000 0.097 0.000 1.046 21 I HN 0.143 nan 8.210 nan 0.000 0.405 22 Q N 1.208 121.027 119.800 0.031 0.000 2.112 22 Q HA -0.271 4.070 4.340 0.000 0.000 0.206 22 Q C 2.153 178.165 176.000 0.019 0.000 0.987 22 Q CA 1.905 57.728 55.803 0.033 0.000 0.858 22 Q CB -0.243 28.570 28.738 0.126 0.000 0.905 22 Q HN 0.465 nan 8.270 nan 0.000 0.420 23 Q N -0.831 118.986 119.800 0.029 0.000 2.096 23 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 23 Q C 2.177 178.195 176.000 0.030 0.000 0.982 23 Q CA 1.834 57.660 55.803 0.037 0.000 0.850 23 Q CB -0.187 28.583 28.738 0.054 0.000 0.901 23 Q HN 0.502 nan 8.270 nan 0.000 0.422 24 M N 0.153 119.768 119.600 0.025 0.000 2.117 24 M HA -0.170 4.310 4.480 0.000 0.000 0.262 24 M C 2.153 178.435 176.300 -0.031 0.000 1.065 24 M CA 1.335 56.645 55.300 0.015 0.000 1.114 24 M CB -0.256 32.366 32.600 0.036 0.000 1.361 24 M HN 0.229 nan 8.290 nan 0.000 0.408 25 L N -0.272 120.901 121.223 -0.084 0.000 2.046 25 L HA -0.245 4.096 4.340 0.000 0.000 0.208 25 L C 1.967 178.804 176.870 -0.056 0.000 1.077 25 L CA 1.086 55.838 54.840 -0.147 0.000 0.747 25 L CB -1.011 40.856 42.059 -0.320 0.000 0.896 25 L HN 0.284 nan 8.230 nan 0.000 0.432 26 D N -0.074 120.320 120.400 -0.010 0.000 2.117 26 D HA -0.184 4.456 4.640 0.000 0.000 0.197 26 D C 2.348 178.663 176.300 0.026 0.000 0.987 26 D CA 1.134 55.152 54.000 0.030 0.000 0.829 26 D CB -0.154 40.673 40.800 0.045 0.000 0.961 26 D HN 0.379 nan 8.370 nan 0.000 0.460 27 Q N -0.095 119.716 119.800 0.018 0.000 2.084 27 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 27 Q C 2.182 178.189 176.000 0.011 0.000 0.978 27 Q CA 1.017 56.832 55.803 0.019 0.000 0.844 27 Q CB 0.006 28.758 28.738 0.022 0.000 0.898 27 Q HN -0.003 nan 8.270 nan 0.000 0.426 28 R N 0.681 121.178 120.500 -0.004 0.000 2.083 28 R HA -0.116 4.225 4.340 0.000 0.000 0.237 28 R C 2.044 178.344 176.300 0.001 0.000 1.137 28 R CA 1.744 57.837 56.100 -0.011 0.000 0.951 28 R CB -1.074 29.204 30.300 -0.037 0.000 0.851 28 R HN 0.300 nan 8.270 nan 0.000 0.434 29 c N 0.408 119.014 118.600 0.010 0.000 2.425 29 c HA -0.069 4.501 4.570 0.000 0.000 0.277 29 c C 2.522 176.632 174.090 0.034 0.000 1.280 29 c CA 0.979 57.327 56.329 0.032 0.000 1.744 29 c CB -0.842 41.706 42.510 0.063 0.000 1.989 29 c HN 0.583 nan 8.230 nan 0.000 0.491 30 Q N 0.271 120.091 119.800 0.032 0.000 2.084 30 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 30 Q C 2.194 178.207 176.000 0.022 0.000 0.978 30 Q CA 1.680 57.501 55.803 0.031 0.000 0.844 30 Q CB -0.226 28.530 28.738 0.031 0.000 0.898 30 Q HN 0.723 nan 8.270 nan 0.000 0.426 31 E N 0.751 120.961 120.200 0.017 0.000 2.077 31 E HA -0.201 4.149 4.350 0.000 0.000 0.193 31 E C 1.879 178.486 176.600 0.011 0.000 0.989 31 E CA 0.912 57.320 56.400 0.012 0.000 0.800 31 E CB -0.028 29.677 29.700 0.008 0.000 0.746 31 E HN 0.346 nan 8.360 nan 0.000 0.452 32 I N 0.945 121.522 120.570 0.012 0.000 2.179 32 I HA -0.270 3.901 4.170 0.000 0.000 0.242 32 I C 2.601 178.725 176.117 0.011 0.000 1.088 32 I CA 1.046 62.353 61.300 0.011 0.000 1.357 32 I CB -0.341 37.666 38.000 0.013 0.000 1.051 32 I HN 0.191 nan 8.210 nan 0.000 0.409 33 A N 0.779 123.608 122.820 0.016 0.000 1.883 33 A HA -0.219 4.101 4.320 0.000 0.000 0.217 33 A C 2.558 180.149 177.584 0.011 0.000 1.186 33 A CA 2.022 54.067 52.037 0.015 0.000 0.624 33 A CB -0.984 18.030 19.000 0.024 0.000 0.822 33 A HN 0.438 nan 8.150 nan 0.000 0.444 34 A N -0.476 122.351 122.820 0.013 0.000 1.908 34 A HA -0.202 4.118 4.320 0.000 0.000 0.218 34 A C 1.963 179.551 177.584 0.007 0.000 1.181 34 A CA 1.820 53.863 52.037 0.010 0.000 0.627 34 A CB -0.490 18.516 19.000 0.011 0.000 0.818 34 A HN 0.520 nan 8.150 nan 0.000 0.445 35 E N -0.076 120.128 120.200 0.006 0.000 2.051 35 E HA -0.164 4.186 4.350 0.000 0.000 0.192 35 E C 2.092 178.693 176.600 0.002 0.000 0.991 35 E CA 1.162 57.565 56.400 0.004 0.000 0.799 35 E CB -0.448 29.254 29.700 0.004 0.000 0.748 35 E HN 0.686 nan 8.360 nan 0.000 0.449 36 L N 0.464 121.688 121.223 0.002 0.000 2.046 36 L HA -0.190 4.151 4.340 0.000 0.000 0.208 36 L C 2.915 179.783 176.870 -0.003 0.000 1.077 36 L CA 1.014 55.852 54.840 -0.002 0.000 0.747 36 L CB -0.503 41.553 42.059 -0.005 0.000 0.896 36 L HN 0.265 nan 8.230 nan 0.000 0.432 37 c N -0.049 118.551 118.600 -0.000 0.000 2.413 37 c HA -0.196 4.374 4.570 0.000 0.000 0.276 37 c C 2.950 177.040 174.090 -0.000 0.000 1.236 37 c CA 0.950 57.279 56.329 -0.000 0.000 1.735 37 c CB -0.636 41.876 42.510 0.003 0.000 2.031 37 c HN 0.522 nan 8.230 nan 0.000 0.474 38 Q N 0.573 120.374 119.800 0.001 0.000 2.226 38 Q HA -0.055 4.285 4.340 0.000 0.000 0.204 38 Q C 2.350 178.350 176.000 -0.000 0.000 0.975 38 Q CA 1.558 57.362 55.803 0.001 0.000 0.866 38 Q CB -0.559 28.180 28.738 0.002 0.000 0.915 38 Q HN 0.723 nan 8.270 nan 0.000 0.440 39 S N -0.954 114.746 115.700 -0.001 0.000 2.603 39 S HA 0.173 4.643 4.470 0.000 0.000 0.220 39 S C 1.213 175.811 174.600 -0.004 0.000 0.967 39 S CA 0.667 58.866 58.200 -0.002 0.000 0.920 39 S CB 0.311 63.509 63.200 -0.003 0.000 0.773 39 S HN 0.604 nan 8.310 nan 0.000 0.529 40 G N 0.763 109.561 108.800 -0.004 0.000 2.179 40 G HA2 -0.200 3.761 3.960 0.000 0.000 0.220 40 G HA3 -0.200 3.761 3.960 0.000 0.000 0.220 40 G C -0.061 174.834 174.900 -0.008 0.000 0.990 40 G CA -0.302 44.795 45.100 -0.005 0.000 0.646 40 G HN 0.405 nan 8.290 nan 0.000 0.517 41 L N 2.277 123.495 121.223 -0.009 0.000 2.462 41 L HA 0.540 4.880 4.340 0.000 0.000 0.283 41 L C 1.815 178.677 176.870 -0.012 0.000 1.166 41 L CA 0.021 54.853 54.840 -0.014 0.000 0.964 41 L CB -0.043 42.005 42.059 -0.018 0.000 1.294 41 L HN 0.269 nan 8.230 nan 0.000 0.449 42 R N 2.341 122.833 120.500 -0.012 0.000 2.091 42 R HA -0.184 4.156 4.340 0.000 0.000 0.238 42 R C 1.773 178.068 176.300 -0.008 0.000 1.136 42 R CA 1.877 57.972 56.100 -0.008 0.000 0.959 42 R CB -0.242 30.053 30.300 -0.008 0.000 0.856 42 R HN 0.663 nan 8.270 nan 0.000 0.437 43 K N 0.108 120.501 120.400 -0.013 0.000 2.360 43 K HA -0.069 4.251 4.320 0.000 0.000 0.201 43 K C 1.382 177.979 176.600 -0.005 0.000 1.046 43 K CA 1.084 57.364 56.287 -0.012 0.000 0.945 43 K CB 0.086 32.572 32.500 -0.023 0.000 0.750 43 K HN 0.101 nan 8.250 nan 0.000 0.464 44 M N 1.043 120.639 119.600 -0.006 0.000 2.495 44 M HA 0.066 4.546 4.480 0.000 0.000 0.237 44 M C -0.142 176.162 176.300 0.007 0.000 1.131 44 M CA -0.038 55.263 55.300 0.001 0.000 1.032 44 M CB -0.210 32.387 32.600 -0.004 0.000 1.513 44 M HN 0.093 nan 8.290 nan 0.000 0.488 45 c N 2.689 121.292 118.600 0.005 0.000 2.218 45 c HA 0.486 5.057 4.570 0.000 0.000 0.353 45 c C 0.819 174.916 174.090 0.011 0.000 1.070 45 c CA -0.963 55.371 56.329 0.007 0.000 1.497 45 c CB -1.560 40.952 42.510 0.004 0.000 1.951 45 c HN 0.336 nan 8.230 nan 0.000 0.493 46 V N 1.586 121.509 119.914 0.016 0.000 3.147 46 V HA 0.760 4.880 4.120 0.000 0.000 0.306 46 V C -2.655 173.452 176.094 0.021 0.000 1.209 46 V CA -1.899 60.413 62.300 0.020 0.000 1.023 46 V CB 1.355 33.194 31.823 0.027 0.000 1.059 46 V HN 0.406 nan 8.190 nan 0.000 0.435 47 P HA 0.252 nan 4.420 nan 0.000 0.272 47 P C 0.933 178.250 177.300 0.028 0.000 1.230 47 P CA 0.309 63.422 63.100 0.022 0.000 0.788 47 P CB 1.135 32.848 31.700 0.021 0.000 0.949 48 S N -0.225 115.492 115.700 0.027 0.000 2.447 48 S HA -0.145 4.326 4.470 0.000 0.000 0.233 48 S C 1.735 176.357 174.600 0.037 0.000 1.006 48 S CA 1.043 59.262 58.200 0.032 0.000 0.957 48 S CB -1.277 61.941 63.200 0.029 0.000 0.773 48 S HN 0.606 nan 8.310 nan 0.000 0.507 49 S N 2.042 117.762 115.700 0.034 0.000 2.442 49 S HA 0.021 4.491 4.470 0.000 0.000 0.236 49 S C 1.729 176.354 174.600 0.043 0.000 1.007 49 S CA 0.213 58.435 58.200 0.036 0.000 0.965 49 S CB -0.448 62.769 63.200 0.029 0.000 0.773 49 S HN 0.440 nan 8.310 nan 0.000 0.504 50 R N 0.388 120.915 120.500 0.045 0.000 2.299 50 R HA 0.311 4.652 4.340 0.000 0.000 0.197 50 R C -0.252 176.094 176.300 0.076 0.000 0.971 50 R CA 0.234 56.367 56.100 0.055 0.000 1.030 50 R CB -0.050 30.279 30.300 0.049 0.000 0.932 50 R HN 0.409 nan 8.270 nan 0.000 0.477 51 I N 1.735 122.349 120.570 0.075 0.000 2.418 51 I HA 0.233 4.403 4.170 0.000 0.000 0.287 51 I C 0.042 176.220 176.117 0.102 0.000 1.008 51 I CA -1.102 60.255 61.300 0.095 0.000 1.104 51 I CB 1.775 39.819 38.000 0.074 0.000 1.264 51 I HN -0.283 nan 8.210 nan 0.000 0.438 52 V N 2.792 122.793 119.914 0.145 0.000 3.040 52 V HA 0.951 5.072 4.120 0.000 0.000 0.312 52 V C -0.137 176.089 176.094 0.221 0.000 1.115 52 V CA -0.959 61.429 62.300 0.148 0.000 0.998 52 V CB 1.789 33.684 31.823 0.121 0.000 1.042 52 V HN 0.768 nan 8.190 nan 0.000 0.433 53 A N 3.512 126.456 122.820 0.208 0.000 2.289 53 A HA 0.896 5.217 4.320 0.000 0.000 0.298 53 A C 0.029 177.889 177.584 0.460 0.000 1.208 53 A CA -0.622 51.606 52.037 0.319 0.000 0.845 53 A CB 0.335 19.430 19.000 0.158 0.000 1.125 53 A HN 0.797 nan 8.150 nan 0.000 0.517 54 R N 1.892 122.731 120.500 0.564 0.000 2.795 54 R HA 0.373 4.713 4.340 0.000 0.000 0.275 54 R C -1.069 175.295 176.300 0.106 0.000 0.981 54 R CA -0.772 55.503 56.100 0.291 0.000 0.917 54 R CB 1.660 31.918 30.300 -0.070 0.000 1.202 54 R HN 0.855 nan 8.270 nan 0.000 0.469 55 N N 0.926 119.321 118.700 -0.510 0.000 2.437 55 N HA 0.556 5.296 4.740 0.000 0.000 0.259 55 N C -1.458 173.836 175.510 -0.361 0.000 0.983 55 N CA 0.143 52.713 53.050 -0.801 0.000 0.937 55 N CB 1.403 38.929 38.487 -1.602 0.000 1.122 55 N HN 0.673 nan 8.380 nan 0.000 0.499 56 A N 2.078 124.786 122.820 -0.186 0.000 2.544 56 A HA 0.362 4.682 4.320 0.000 0.000 0.291 56 A C -0.380 177.175 177.584 -0.048 0.000 1.055 56 A CA -0.608 51.365 52.037 -0.108 0.000 0.651 56 A CB 0.113 19.047 19.000 -0.110 0.000 1.296 56 A HN 0.455 nan 8.150 nan 0.000 0.431 57 V N -0.467 119.424 119.914 -0.038 0.000 3.432 57 V HA 0.651 4.771 4.120 0.000 0.000 0.304 57 V C 0.890 176.994 176.094 0.017 0.000 1.107 57 V CA 0.871 63.165 62.300 -0.011 0.000 1.153 57 V CB 0.376 32.196 31.823 -0.004 0.000 1.072 57 V HN 1.919 nan 8.190 nan 0.000 0.485 58 G N 1.328 110.138 108.800 0.016 0.000 3.099 58 G HA2 0.593 4.553 3.960 0.000 0.000 0.151 58 G HA3 0.593 4.553 3.960 0.000 0.000 0.151 58 G C 0.092 175.111 174.900 0.198 0.000 1.265 58 G CA -0.502 44.614 45.100 0.027 0.000 0.981 58 G HN 1.238 nan 8.290 nan 0.000 0.601 59 I N -1.468 119.281 120.570 0.299 0.000 3.418 59 I HA 0.389 4.559 4.170 0.000 0.000 0.279 59 I C 0.344 176.500 176.117 0.065 0.000 1.143 59 I CA -0.565 60.839 61.300 0.172 0.000 0.983 59 I CB -0.166 37.906 38.000 0.120 0.000 1.558 59 I HN 0.247 nan 8.210 nan 0.000 0.766 60 T N 2.055 116.594 114.554 -0.024 0.000 2.867 60 T HA -0.055 4.296 4.350 0.000 0.000 0.290 60 T C 0.414 174.982 174.700 -0.220 0.000 1.025 60 T CA 1.010 62.994 62.100 -0.193 0.000 1.146 60 T CB -0.415 68.254 68.868 -0.331 0.000 1.024 60 T HN 0.886 nan 8.240 nan 0.000 0.519 61 H N -0.021 119.071 119.070 0.036 0.000 4.089 61 H HA -0.147 4.409 4.556 0.001 0.000 0.142 61 H C 0.414 175.758 175.328 0.027 0.000 0.778 61 H CA 1.275 57.339 56.048 0.026 0.000 1.258 61 H CB -1.143 28.633 29.762 0.023 0.000 0.810 61 H HN 0.715 nan 8.280 nan 0.000 0.487 62 Q N 1.589 121.466 119.800 0.127 0.000 2.681 62 Q HA 0.179 4.520 4.340 0.000 0.000 0.222 62 Q C 0.517 176.548 176.000 0.051 0.000 1.258 62 Q CA -0.217 55.639 55.803 0.088 0.000 1.014 62 Q CB 0.238 29.038 28.738 0.103 0.000 1.384 62 Q HN 0.284 nan 8.270 nan 0.000 0.570 63 N N 0.834 119.559 118.700 0.043 0.000 2.203 63 N HA 0.002 4.742 4.740 0.000 0.000 0.207 63 N C 0.236 175.744 175.510 -0.004 0.000 1.130 63 N CA 0.219 53.283 53.050 0.023 0.000 0.861 63 N CB 0.917 39.426 38.487 0.036 0.000 1.005 63 N HN 0.466 nan 8.380 nan 0.000 0.507 64 T N -1.754 112.787 114.554 -0.021 0.000 2.944 64 T HA 0.535 4.885 4.350 0.000 0.000 0.284 64 T C 0.299 174.952 174.700 -0.080 0.000 1.010 64 T CA -0.737 61.332 62.100 -0.051 0.000 1.025 64 T CB 1.319 70.147 68.868 -0.067 0.000 1.079 64 T HN -0.081 nan 8.240 nan 0.000 0.516 65 L N 2.580 123.743 121.223 -0.100 0.000 2.418 65 L HA 0.348 4.688 4.340 0.000 0.000 0.274 65 L C 0.591 177.343 176.870 -0.197 0.000 1.135 65 L CA -0.282 54.474 54.840 -0.139 0.000 0.870 65 L CB 0.237 42.211 42.059 -0.141 0.000 1.154 65 L HN 0.590 nan 8.230 nan 0.000 0.462 66 Q N 2.288 121.984 119.800 -0.173 0.000 2.456 66 Q HA 0.304 4.644 4.340 0.000 0.000 0.283 66 Q C -1.380 174.648 176.000 0.047 0.000 1.084 66 Q CA -0.682 55.047 55.803 -0.123 0.000 0.801 66 Q CB 2.331 31.003 28.738 -0.110 0.000 1.434 66 Q HN 0.464 nan 8.270 nan 0.000 0.419 67 W N 2.082 123.639 121.300 0.427 0.000 2.304 67 W HA 0.299 4.959 4.660 0.001 0.000 0.313 67 W C 0.475 177.073 176.519 0.132 0.000 1.323 67 W CA 0.012 57.489 57.345 0.220 0.000 1.223 67 W CB 0.705 30.240 29.460 0.125 0.000 1.237 67 W HN 0.198 nan 8.180 nan 0.000 0.535 68 R N 2.829 123.552 120.500 0.371 0.000 2.771 68 R HA 0.530 4.870 4.340 0.000 0.000 0.274 68 R C -1.509 174.853 176.300 0.105 0.000 0.987 68 R CA -1.060 55.090 56.100 0.082 0.000 0.908 68 R CB 1.392 31.485 30.300 -0.343 0.000 1.213 68 R HN 0.266 nan 8.270 nan 0.000 0.468 69 c N 2.311 120.904 118.600 -0.012 0.000 2.246 69 c HA 0.476 5.046 4.570 0.000 0.000 0.329 69 c C -0.496 173.573 174.090 -0.036 0.000 1.221 69 c CA -0.609 55.753 56.329 0.056 0.000 1.697 69 c CB -1.462 41.078 42.510 0.049 0.000 2.312 69 c HN 0.524 nan 8.230 nan 0.000 0.509 70 F N 1.741 121.765 119.950 0.123 0.000 2.450 70 F HA 0.327 4.854 4.527 0.000 0.000 0.332 70 F C 0.561 176.414 175.800 0.089 0.000 1.093 70 F CA -0.428 57.645 58.000 0.122 0.000 1.003 70 F CB 0.858 39.911 39.000 0.089 0.000 1.151 70 F HN 0.465 nan 8.300 nan 0.000 0.474 71 D N 1.472 122.030 120.400 0.263 0.000 2.336 71 D HA 0.045 4.685 4.640 0.000 0.000 0.249 71 D C 1.275 177.688 176.300 0.188 0.000 1.213 71 D CA -0.007 54.097 54.000 0.173 0.000 0.870 71 D CB 1.152 42.020 40.800 0.113 0.000 1.076 71 D HN 0.667 nan 8.370 nan 0.000 0.483 72 T N 1.472 116.110 114.554 0.139 0.000 2.849 72 T HA -0.165 4.185 4.350 0.000 0.000 0.270 72 T C 1.779 176.525 174.700 0.076 0.000 1.066 72 T CA 0.975 63.132 62.100 0.095 0.000 1.130 72 T CB -0.225 68.682 68.868 0.065 0.000 0.864 72 T HN 0.348 nan 8.240 nan 0.000 0.481 73 A N 1.788 124.652 122.820 0.074 0.000 2.121 73 A HA 0.091 4.411 4.320 0.000 0.000 0.218 73 A C 2.552 180.177 177.584 0.067 0.000 1.154 73 A CA 1.463 53.535 52.037 0.058 0.000 0.679 73 A CB -0.737 18.290 19.000 0.045 0.000 0.795 73 A HN 0.733 nan 8.150 nan 0.000 0.458 74 S N -1.017 114.742 115.700 0.097 0.000 2.548 74 S HA 0.329 4.799 4.470 0.000 0.000 0.215 74 S C 0.437 175.121 174.600 0.141 0.000 0.976 74 S CA -0.408 57.860 58.200 0.112 0.000 0.908 74 S CB -0.471 62.810 63.200 0.135 0.000 0.781 74 S HN 0.340 nan 8.310 nan 0.000 0.519 75 L N 2.088 123.372 121.223 0.103 0.000 2.395 75 L HA 0.424 4.764 4.340 0.000 0.000 0.269 75 L C 0.094 176.992 176.870 0.048 0.000 1.133 75 L CA -0.790 54.078 54.840 0.047 0.000 0.812 75 L CB 0.906 42.941 42.059 -0.039 0.000 1.125 75 L HN 0.191 nan 8.230 nan 0.000 0.452 76 L N 1.435 122.677 121.223 0.032 0.000 2.417 76 L HA 0.057 4.397 4.340 0.000 0.000 0.268 76 L C 1.523 178.385 176.870 -0.012 0.000 1.158 76 L CA -0.139 54.709 54.840 0.014 0.000 0.819 76 L CB 0.925 42.973 42.059 -0.018 0.000 1.112 76 L HN 0.584 nan 8.230 nan 0.000 0.458 77 E N 0.263 120.458 120.200 -0.007 0.000 2.110 77 E HA -0.100 4.250 4.350 0.000 0.000 0.193 77 E C 0.723 177.309 176.600 -0.023 0.000 0.988 77 E CA 0.981 57.374 56.400 -0.013 0.000 0.804 77 E CB 0.315 30.011 29.700 -0.006 0.000 0.745 77 E HN 0.642 nan 8.360 nan 0.000 0.458 78 S N -0.125 115.559 115.700 -0.028 0.000 2.709 78 S HA 0.501 4.972 4.470 0.000 0.000 0.302 78 S C -1.244 173.329 174.600 -0.045 0.000 1.127 78 S CA -0.858 57.322 58.200 -0.033 0.000 0.905 78 S CB 1.076 64.260 63.200 -0.027 0.000 1.151 78 S HN 0.507 nan 8.310 nan 0.000 0.510 79 N N 1.279 119.951 118.700 -0.045 0.000 2.380 79 N HA 0.479 5.219 4.740 0.000 0.000 0.290 79 N C -1.011 174.474 175.510 -0.042 0.000 1.236 79 N CA -0.600 52.419 53.050 -0.051 0.000 0.780 79 N CB 1.022 39.474 38.487 -0.059 0.000 1.438 79 N HN 0.391 nan 8.380 nan 0.000 0.491 80 Q N -0.062 119.713 119.800 -0.043 0.000 2.394 80 Q HA 0.360 4.701 4.340 0.000 0.000 0.166 80 Q C 1.641 177.624 176.000 -0.029 0.000 1.037 80 Q CA 0.366 56.148 55.803 -0.033 0.000 1.023 80 Q CB -0.673 28.044 28.738 -0.035 0.000 2.067 80 Q HN 0.815 nan 8.270 nan 0.000 0.502 81 E N -0.290 119.896 120.200 -0.023 0.000 2.077 81 E HA -0.203 4.147 4.350 0.000 0.000 0.193 81 E C 1.620 178.207 176.600 -0.021 0.000 0.989 81 E CA 1.927 58.316 56.400 -0.018 0.000 0.800 81 E CB -1.589 nan 29.700 nan 0.000 0.746 81 E HN 0.637 nan 8.360 nan 0.000 0.452 82 N N 1.193 119.879 118.700 -0.024 0.000 2.405 82 N HA -0.072 4.668 4.740 0.000 0.000 0.175 82 N C 1.501 176.991 175.510 -0.033 0.000 1.051 82 N CA 0.942 53.978 53.050 -0.024 0.000 0.899 82 N CB -0.133 nan 38.487 nan 0.000 1.000 82 N HN 0.543 nan 8.380 nan 0.000 0.451 83 N N 0.048 118.724 118.700 -0.040 0.000 2.234 83 N HA 0.179 4.919 4.740 0.000 0.000 0.227 83 N C 0.529 175.992 175.510 -0.077 0.000 1.151 83 N CA 0.040 53.060 53.050 -0.050 0.000 0.865 83 N CB -0.363 38.100 38.487 -0.040 0.000 1.066 83 N HN 0.272 nan 8.380 nan 0.000 0.515 84 G N 0.721 109.474 108.800 -0.078 0.000 2.483 84 G HA2 0.391 4.351 3.960 0.000 0.000 0.248 84 G HA3 0.391 4.351 3.960 0.000 0.000 0.248 84 G C 0.300 175.115 174.900 -0.143 0.000 1.248 84 G CA -0.262 44.779 45.100 -0.098 0.000 0.838 84 G HN 0.222 nan 8.290 nan 0.000 0.566 85 V N 0.052 119.855 119.914 -0.185 0.000 2.743 85 V HA 0.564 4.684 4.120 0.000 0.000 0.301 85 V C -0.165 175.810 176.094 -0.199 0.000 1.057 85 V CA -1.436 60.715 62.300 -0.248 0.000 1.006 85 V CB 1.635 33.243 31.823 -0.357 0.000 1.024 85 V HN 0.634 nan 8.190 nan 0.000 0.473 86 N N 1.207 119.769 118.700 -0.230 0.000 2.269 86 N HA 0.578 5.319 4.740 0.000 0.000 0.304 86 N C -0.920 174.436 175.510 -0.257 0.000 1.072 86 N CA -0.262 52.652 53.050 -0.227 0.000 0.802 86 N CB 1.920 40.268 38.487 -0.232 0.000 1.348 86 N HN 0.840 nan 8.380 nan 0.000 0.484 87 c N 0.184 118.581 118.600 -0.339 0.000 2.547 87 c HA 0.646 5.217 4.570 0.000 0.000 0.411 87 c C 0.313 174.286 174.090 -0.194 0.000 1.424 87 c CA -0.584 55.491 56.329 -0.422 0.000 1.848 87 c CB 1.924 43.667 42.510 -1.278 0.000 2.062 87 c HN 0.444 nan 8.230 nan 0.000 0.504 88 V N 1.572 121.490 119.914 0.006 0.000 2.709 88 V HA 0.488 4.608 4.120 0.000 0.000 0.308 88 V C -1.049 175.280 176.094 0.392 0.000 1.062 88 V CA -0.315 62.159 62.300 0.290 0.000 0.901 88 V CB 1.925 34.014 31.823 0.444 0.000 1.003 88 V HN 1.067 nan 8.190 nan 0.000 0.425 89 D N 3.239 123.868 120.400 0.381 0.000 2.451 89 D HA 0.209 4.849 4.640 0.000 0.000 0.259 89 D C 0.271 176.707 176.300 0.226 0.000 1.201 89 D CA -0.349 53.836 54.000 0.308 0.000 1.028 89 D CB 0.679 41.626 40.800 0.245 0.000 1.095 89 D HN 0.402 nan 8.370 nan 0.000 0.539 90 D N -0.989 119.527 120.400 0.194 0.000 2.349 90 D HA 0.043 4.683 4.640 0.000 0.000 0.224 90 D C 0.388 176.822 176.300 0.223 0.000 1.029 90 D CA 0.140 54.267 54.000 0.212 0.000 0.879 90 D CB -0.304 40.631 40.800 0.224 0.000 0.906 90 D HN 0.305 nan 8.370 nan 0.000 0.528 91 c N -0.601 118.121 118.600 0.202 0.000 2.974 91 c HA 0.427 4.997 4.570 0.000 0.000 0.282 91 c C 1.701 175.746 174.090 -0.075 0.000 1.292 91 c CA 0.166 56.584 56.329 0.148 0.000 1.710 91 c CB -0.540 42.140 42.510 0.284 0.000 2.036 91 c HN 0.496 nan 8.230 nan 0.000 0.629 92 G N 1.062 109.856 108.800 -0.009 0.000 2.136 92 G HA2 -0.170 3.790 3.960 0.000 0.000 0.242 92 G HA3 -0.170 3.790 3.960 0.000 0.000 0.242 92 G C -0.170 174.645 174.900 -0.141 0.000 0.989 92 G CA -0.144 44.923 45.100 -0.054 0.000 0.682 92 G HN 0.665 nan 8.290 nan 0.000 0.522 93 H N 1.089 120.278 119.070 0.198 0.000 2.502 93 H HA 0.472 5.028 4.556 0.000 0.000 0.327 93 H C 0.789 176.225 175.328 0.181 0.000 1.099 93 H CA 0.612 56.767 56.048 0.178 0.000 1.323 93 H CB 1.174 31.030 29.762 0.158 0.000 1.450 93 H HN 0.379 nan 8.280 nan 0.000 0.502 94 T N 1.482 116.175 114.554 0.232 0.000 2.856 94 T HA 0.625 4.975 4.350 0.000 0.000 0.292 94 T C 0.474 175.231 174.700 0.094 0.000 0.980 94 T CA -0.680 61.485 62.100 0.108 0.000 1.091 94 T CB 0.501 69.338 68.868 -0.052 0.000 0.936 94 T HN 0.389 nan 8.240 nan 0.000 0.503 95 I N 3.153 123.759 120.570 0.060 0.000 2.656 95 I HA 0.362 4.532 4.170 0.000 0.000 0.292 95 I C -2.658 173.467 176.117 0.014 0.000 1.144 95 I CA -3.084 58.269 61.300 0.089 0.000 1.038 95 I CB 2.983 41.122 38.000 0.232 0.000 1.244 95 I HN 0.375 nan 8.210 nan 0.000 0.420 96 P HA -0.020 nan 4.420 nan 0.000 0.261 96 P C -0.888 176.416 177.300 0.007 0.000 1.183 96 P CA -0.096 62.994 63.100 -0.018 0.000 0.761 96 P CB 0.079 31.778 31.700 -0.002 0.000 0.785 97 c N 3.248 121.815 118.600 -0.056 0.000 2.771 97 c HA 0.773 5.343 4.570 0.000 0.000 0.333 97 c C -2.576 171.493 174.090 -0.035 0.000 1.267 97 c CA -3.118 53.200 56.329 -0.017 0.000 1.721 97 c CB 0.625 43.078 42.510 -0.095 0.000 2.222 97 c HN 0.323 nan 8.230 nan 0.000 0.485 98 P HA 0.479 nan 4.420 nan 0.000 0.265 98 P C 0.380 177.645 177.300 -0.057 0.000 1.193 98 P CA 1.870 64.957 63.100 -0.022 0.000 0.765 98 P CB 0.015 31.713 31.700 -0.002 0.000 0.823 99 G N 0.811 109.573 108.800 -0.063 0.000 2.392 99 G HA2 0.443 4.403 3.960 0.000 0.000 0.677 99 G HA3 0.443 4.403 3.960 0.000 0.000 0.677 99 G C -0.966 173.869 174.900 -0.109 0.000 1.334 99 G CA -0.401 44.649 45.100 -0.084 0.000 0.961 99 G HN 0.741 nan 8.290 nan 0.000 0.616 100 G N -1.684 107.051 108.800 -0.109 0.000 2.690 100 G HA2 0.750 4.710 3.960 0.000 0.000 0.293 100 G HA3 0.750 4.710 3.960 0.000 0.000 0.293 100 G C -0.770 174.069 174.900 -0.102 0.000 1.399 100 G CA -0.020 45.013 45.100 -0.112 0.000 0.890 100 G HN 1.472 nan 8.290 nan 0.000 0.485 101 V N 2.201 122.061 119.914 -0.090 0.000 2.455 101 V HA 0.151 4.271 4.120 0.000 0.000 0.273 101 V C 0.323 176.471 176.094 0.089 0.000 1.045 101 V CA -0.640 61.668 62.300 0.013 0.000 0.976 101 V CB 0.912 32.761 31.823 0.044 0.000 0.993 101 V HN 0.733 nan 8.190 nan 0.000 0.475 102 H N 6.756 125.865 119.070 0.064 0.000 2.944 102 H HA 0.205 4.761 4.556 0.000 0.000 0.278 102 H C 1.132 176.507 175.328 0.079 0.000 1.083 102 H CA -0.278 55.805 56.048 0.058 0.000 1.479 102 H CB 0.666 30.463 29.762 0.059 0.000 1.486 102 H HN 0.480 nan 8.280 nan 0.000 0.493 103 R N 3.374 124.023 120.500 0.250 0.000 2.237 103 R HA -0.078 4.262 4.340 0.000 0.000 0.219 103 R C 1.130 177.543 176.300 0.189 0.000 1.080 103 R CA 0.729 56.935 56.100 0.176 0.000 0.995 103 R CB 0.196 30.535 30.300 0.064 0.000 0.875 103 R HN 0.626 nan 8.270 nan 0.000 0.462 104 Q N -0.619 119.369 119.800 0.313 0.000 2.390 104 Q HA 0.126 4.466 4.340 0.000 0.000 0.216 104 Q C 0.851 176.846 176.000 -0.007 0.000 0.916 104 Q CA 0.629 56.507 55.803 0.126 0.000 0.911 104 Q CB 0.298 29.107 28.738 0.119 0.000 1.035 104 Q HN 0.148 nan 8.270 nan 0.000 0.541 105 N N -0.556 118.038 118.700 -0.178 0.000 2.230 105 N HA 0.095 4.836 4.740 0.000 0.000 0.202 105 N C -0.467 174.974 175.510 -0.115 0.000 1.119 105 N CA 0.058 52.908 53.050 -0.333 0.000 0.851 105 N CB 0.718 38.702 38.487 -0.839 0.000 0.990 105 N HN -0.026 nan 8.380 nan 0.000 0.497 106 S N 1.128 116.868 115.700 0.068 0.000 2.552 106 S HA 0.008 4.478 4.470 0.000 0.000 0.289 106 S C 0.161 174.804 174.600 0.072 0.000 1.304 106 S CA -0.297 58.035 58.200 0.220 0.000 1.063 106 S CB 0.123 63.631 63.200 0.513 0.000 0.848 106 S HN 0.221 nan 8.310 nan 0.000 0.499 107 N N 3.762 122.527 118.700 0.108 0.000 2.609 107 N HA 0.299 5.040 4.740 0.000 0.000 0.234 107 N C -0.738 174.778 175.510 0.010 0.000 1.001 107 N CA -0.454 52.591 53.050 -0.008 0.000 0.926 107 N CB 0.176 38.676 38.487 0.021 0.000 1.130 107 N HN 0.861 nan 8.380 nan 0.000 0.510 108 H N 0.360 119.347 119.070 -0.138 0.000 2.990 108 H HA 0.776 5.332 4.556 0.000 0.000 0.343 108 H C -1.873 173.317 175.328 -0.232 0.000 1.270 108 H CA -1.252 54.600 56.048 -0.326 0.000 1.118 108 H CB 1.124 30.347 29.762 -0.899 0.000 1.861 108 H HN 0.339 nan 8.280 nan 0.000 0.544 109 A N 1.550 124.344 122.820 -0.044 0.000 2.353 109 A HA 0.436 4.756 4.320 0.000 0.000 0.299 109 A C -0.523 177.084 177.584 0.039 0.000 1.089 109 A CA -0.711 51.323 52.037 -0.005 0.000 0.736 109 A CB 1.088 20.078 19.000 -0.017 0.000 1.195 109 A HN 0.643 nan 8.150 nan 0.000 0.447 110 T N 3.203 117.810 114.554 0.089 0.000 2.814 110 T HA 0.367 4.717 4.350 0.000 0.000 0.297 110 T C 0.256 175.018 174.700 0.102 0.000 0.956 110 T CA 0.017 62.172 62.100 0.092 0.000 1.123 110 T CB 0.184 69.112 68.868 0.100 0.000 0.902 110 T HN 0.485 nan 8.240 nan 0.000 0.528 111 R N 1.704 122.289 120.500 0.141 0.000 2.701 111 R HA 0.125 4.465 4.340 0.000 0.000 0.281 111 R C 0.298 176.701 176.300 0.171 0.000 1.367 111 R CA -0.383 55.792 56.100 0.124 0.000 1.510 111 R CB -0.212 30.133 30.300 0.075 0.000 1.306 111 R HN 0.736 nan 8.270 nan 0.000 0.682 112 H N 1.196 120.343 119.070 0.129 0.000 2.389 112 H HA -0.006 4.550 4.556 0.001 0.000 0.299 112 H C 1.162 176.575 175.328 0.142 0.000 1.081 112 H CA 2.269 58.429 56.048 0.186 0.000 1.345 112 H CB 0.699 30.552 29.762 0.151 0.000 1.393 112 H HN 0.368 nan 8.280 nan 0.000 0.520 113 E N -0.403 119.840 120.200 0.073 0.000 2.028 113 E HA -0.129 4.221 4.350 0.000 0.000 0.191 113 E C 2.106 178.674 176.600 -0.053 0.000 0.988 113 E CA 1.184 57.583 56.400 -0.001 0.000 0.799 113 E CB -0.099 29.627 29.700 0.044 0.000 0.755 113 E HN 0.378 nan 8.360 nan 0.000 0.447 114 I N 1.088 121.639 120.570 -0.032 0.000 2.226 114 I HA -0.220 3.950 4.170 0.000 0.000 0.245 114 I C 1.913 177.958 176.117 -0.119 0.000 1.100 114 I CA 1.331 62.598 61.300 -0.055 0.000 1.374 114 I CB -0.083 37.898 38.000 -0.032 0.000 1.057 114 I HN 0.072 nan 8.210 nan 0.000 0.413 115 L N -0.640 120.489 121.223 -0.156 0.000 2.056 115 L HA -0.163 4.177 4.340 0.000 0.000 0.207 115 L C 2.505 179.102 176.870 -0.455 0.000 1.078 115 L CA 1.298 55.936 54.840 -0.337 0.000 0.749 115 L CB -0.797 41.045 42.059 -0.361 0.000 0.901 115 L HN 0.130 nan 8.230 nan 0.000 0.433 116 S N -0.059 115.440 115.700 -0.335 0.000 2.370 116 S HA -0.228 4.242 4.470 0.000 0.000 0.226 116 S C 1.950 176.461 174.600 -0.149 0.000 1.033 116 S CA 1.599 59.662 58.200 -0.228 0.000 1.011 116 S CB -0.188 62.871 63.200 -0.235 0.000 0.852 116 S HN 0.240 nan 8.310 nan 0.000 0.457 117 K N 1.744 122.068 120.400 -0.126 0.000 2.057 117 K HA 0.077 4.397 4.320 0.000 0.000 0.207 117 K C 1.840 178.390 176.600 -0.084 0.000 1.049 117 K CA 1.164 57.404 56.287 -0.079 0.000 0.931 117 K CB -0.630 31.835 32.500 -0.059 0.000 0.714 117 K HN 0.302 nan 8.250 nan 0.000 0.440 118 L N -0.070 121.082 121.223 -0.118 0.000 2.042 118 L HA -0.191 4.149 4.340 0.000 0.000 0.210 118 L C 2.242 179.054 176.870 -0.096 0.000 1.076 118 L CA 1.063 55.840 54.840 -0.105 0.000 0.749 118 L CB -0.519 41.457 42.059 -0.139 0.000 0.893 118 L HN 0.024 nan 8.230 nan 0.000 0.432 119 V N 0.010 119.828 119.914 -0.161 0.000 2.255 119 V HA -0.312 3.808 4.120 0.000 0.000 0.247 119 V C 2.380 178.462 176.094 -0.020 0.000 1.051 119 V CA 2.010 64.254 62.300 -0.094 0.000 1.018 119 V CB -0.568 31.191 31.823 -0.105 0.000 0.641 119 V HN 0.470 nan 8.190 nan 0.000 0.445 120 E N -0.082 120.101 120.200 -0.029 0.000 2.070 120 E HA -0.298 4.052 4.350 0.000 0.000 0.197 120 E C 2.234 178.828 176.600 -0.010 0.000 1.004 120 E CA 1.854 58.246 56.400 -0.012 0.000 0.805 120 E CB -0.239 29.452 29.700 -0.015 0.000 0.744 120 E HN 0.698 nan 8.360 nan 0.000 0.451 121 E N -0.108 120.081 120.200 -0.018 0.000 2.085 121 E HA -0.161 4.189 4.350 0.000 0.000 0.194 121 E C 2.230 178.825 176.600 -0.008 0.000 0.994 121 E CA 0.980 57.367 56.400 -0.021 0.000 0.801 121 E CB -0.248 29.438 29.700 -0.024 0.000 0.743 121 E HN 0.352 nan 8.360 nan 0.000 0.453 122 G N 0.753 109.586 108.800 0.055 0.000 2.422 122 G HA2 -0.211 3.750 3.960 0.000 0.000 0.218 122 G HA3 -0.211 3.750 3.960 0.000 0.000 0.218 122 G C 1.734 176.745 174.900 0.185 0.000 1.140 122 G CA 0.560 45.775 45.100 0.191 0.000 0.775 122 G HN 0.112 nan 8.290 nan 0.000 0.545 123 V N 0.646 120.624 119.914 0.107 0.000 2.332 123 V HA -0.234 3.886 4.120 0.000 0.000 0.248 123 V C 3.034 179.146 176.094 0.029 0.000 1.055 123 V CA 1.959 64.310 62.300 0.085 0.000 1.038 123 V CB -0.402 31.445 31.823 0.040 0.000 0.651 123 V HN 0.311 nan 8.190 nan 0.000 0.450 124 Q N -0.074 119.712 119.800 -0.024 0.000 2.096 124 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 124 Q C 2.404 178.321 176.000 -0.138 0.000 0.982 124 Q CA 1.732 57.496 55.803 -0.066 0.000 0.850 124 Q CB -0.407 28.288 28.738 -0.072 0.000 0.901 124 Q HN 0.627 nan 8.270 nan 0.000 0.422 125 R N -0.989 119.350 120.500 -0.268 0.000 2.073 125 R HA -0.033 4.307 4.340 0.000 0.000 0.229 125 R C 1.647 177.649 176.300 -0.497 0.000 1.120 125 R CA 1.150 56.911 56.100 -0.566 0.000 0.967 125 R CB -0.019 29.585 30.300 -1.160 0.000 0.862 125 R HN 0.204 nan 8.270 nan 0.000 0.436 126 F N -1.446 118.537 119.950 0.054 0.000 2.724 126 F HA 0.203 4.730 4.527 0.000 0.000 0.306 126 F C 0.729 176.588 175.800 0.097 0.000 1.100 126 F CA -0.913 57.151 58.000 0.106 0.000 1.255 126 F CB 0.176 39.290 39.000 0.190 0.000 1.072 126 F HN -0.051 nan 8.300 nan 0.000 0.589 127 c N 1.759 120.480 118.600 0.202 0.000 2.373 127 c HA 0.526 5.096 4.570 0.000 0.000 0.354 127 c C 1.007 175.156 174.090 0.098 0.000 1.249 127 c CA -0.825 55.599 56.329 0.158 0.000 1.784 127 c CB -1.107 41.480 42.510 0.128 0.000 2.408 127 c HN 0.329 nan 8.230 nan 0.000 0.542 128 S N 6.968 122.723 115.700 0.090 0.000 2.544 128 S HA 0.148 4.618 4.470 0.000 0.000 0.290 128 S C -1.252 173.393 174.600 0.075 0.000 1.276 128 S CA -0.557 57.682 58.200 0.064 0.000 1.075 128 S CB 0.737 63.962 63.200 0.041 0.000 0.849 128 S HN 0.750 nan 8.310 nan 0.000 0.494 129 P HA -0.063 nan 4.420 nan 0.000 0.219 129 P C 0.358 177.586 177.300 -0.121 0.000 1.146 129 P CA 1.200 64.255 63.100 -0.075 0.000 0.808 129 P CB -0.027 31.565 31.700 -0.181 0.000 0.779 130 Y N -0.739 119.543 120.300 -0.031 0.000 2.220 130 Y HA -0.147 4.404 4.550 0.000 0.000 0.291 130 Y C 2.748 178.630 175.900 -0.031 0.000 1.129 130 Y CA 1.140 59.213 58.100 -0.044 0.000 1.161 130 Y CB -0.891 37.535 38.460 -0.056 0.000 0.997 130 Y HN -0.084 nan 8.280 nan 0.000 0.522 131 Q N 0.713 120.616 119.800 0.172 0.000 2.084 131 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 131 Q C 2.328 178.408 176.000 0.132 0.000 0.978 131 Q CA 1.748 57.643 55.803 0.154 0.000 0.844 131 Q CB -0.575 28.273 28.738 0.182 0.000 0.898 131 Q HN 0.393 nan 8.270 nan 0.000 0.426 132 A N -0.411 122.477 122.820 0.112 0.000 1.892 132 A HA -0.234 4.086 4.320 0.000 0.000 0.218 132 A C 2.332 179.963 177.584 0.079 0.000 1.188 132 A CA 2.099 54.201 52.037 0.108 0.000 0.631 132 A CB -1.293 17.747 19.000 0.067 0.000 0.822 132 A HN 0.468 nan 8.150 nan 0.000 0.447 133 S N -0.571 115.145 115.700 0.026 0.000 2.353 133 S HA -0.086 4.385 4.470 0.000 0.000 0.222 133 S C 2.228 176.854 174.600 0.043 0.000 1.035 133 S CA 1.769 59.974 58.200 0.009 0.000 1.025 133 S CB -0.567 62.599 63.200 -0.057 0.000 0.902 133 S HN 0.896 nan 8.310 nan 0.000 0.440 134 A N 1.976 124.804 122.820 0.014 0.000 1.908 134 A HA -0.145 4.175 4.320 0.000 0.000 0.218 134 A C 2.019 179.688 177.584 0.141 0.000 1.181 134 A CA 1.951 53.995 52.037 0.012 0.000 0.627 134 A CB -0.945 17.995 19.000 -0.100 0.000 0.818 134 A HN 0.618 nan 8.150 nan 0.000 0.445 135 N N -0.338 118.442 118.700 0.134 0.000 2.188 135 N HA -0.133 4.608 4.740 0.000 0.000 0.184 135 N C 1.670 177.256 175.510 0.126 0.000 1.018 135 N CA 1.557 54.680 53.050 0.122 0.000 0.858 135 N CB -0.333 38.229 38.487 0.125 0.000 0.989 135 N HN 0.713 nan 8.380 nan 0.000 0.426 136 K N -0.002 120.476 120.400 0.129 0.000 2.026 136 K HA -0.192 4.128 4.320 0.000 0.000 0.208 136 K C 2.136 178.789 176.600 0.089 0.000 1.048 136 K CA 0.967 57.314 56.287 0.101 0.000 0.929 136 K CB -0.344 32.204 32.500 0.080 0.000 0.713 136 K HN 0.125 nan 8.250 nan 0.000 0.439 137 Y N 1.251 121.559 120.300 0.012 0.000 2.081 137 Y HA -0.384 4.166 4.550 0.001 0.000 0.280 137 Y C 2.255 178.173 175.900 0.031 0.000 1.163 137 Y CA 2.034 60.136 58.100 0.003 0.000 1.135 137 Y CB -0.702 37.754 38.460 -0.008 0.000 0.970 137 Y HN 0.200 nan 8.280 nan 0.000 0.498 138 c N 0.205 118.882 118.600 0.129 0.000 2.432 138 c HA -0.167 4.404 4.570 0.000 0.000 0.277 138 c C 2.628 176.743 174.090 0.042 0.000 1.249 138 c CA 1.675 58.080 56.329 0.127 0.000 1.725 138 c CB -1.645 41.023 42.510 0.263 0.000 2.028 138 c HN 0.760 nan 8.230 nan 0.000 0.477 139 N N 0.904 119.626 118.700 0.037 0.000 2.270 139 N HA -0.110 4.630 4.740 0.000 0.000 0.181 139 N C 1.164 176.645 175.510 -0.048 0.000 1.016 139 N CA 1.446 54.515 53.050 0.031 0.000 0.870 139 N CB -0.248 38.276 38.487 0.063 0.000 0.979 139 N HN 0.391 nan 8.380 nan 0.000 0.431 140 D N 0.133 120.469 120.400 -0.107 0.000 2.104 140 D HA -0.163 4.477 4.640 0.000 0.000 0.194 140 D C 1.676 177.802 176.300 -0.289 0.000 0.994 140 D CA 1.077 54.976 54.000 -0.168 0.000 0.830 140 D CB -0.155 40.542 40.800 -0.171 0.000 0.959 140 D HN 0.372 nan 8.370 nan 0.000 0.452 141 K N -1.081 119.044 120.400 -0.459 0.000 2.076 141 K HA -0.025 4.296 4.320 0.000 0.000 0.204 141 K C -0.187 175.875 176.600 -0.896 0.000 1.051 141 K CA 0.654 56.483 56.287 -0.764 0.000 0.949 141 K CB 0.204 32.080 32.500 -1.040 0.000 0.726 141 K HN -0.009 nan 8.250 nan 0.000 0.443 142 F N 1.303 121.108 119.950 -0.242 0.000 2.810 142 F HA 0.351 4.879 4.527 0.000 0.000 0.373 142 F C -2.492 173.257 175.800 -0.085 0.000 1.174 142 F CA -2.828 55.039 58.000 -0.222 0.000 1.141 142 F CB 1.464 40.272 39.000 -0.320 0.000 1.420 142 F HN -0.142 nan 8.300 nan 0.000 0.518 143 P HA 0.161 nan 4.420 nan 0.000 0.262 143 P C 0.943 178.309 177.300 0.109 0.000 1.182 143 P CA 1.296 64.434 63.100 0.063 0.000 0.761 143 P CB 0.757 32.477 31.700 0.033 0.000 0.795 144 G N 1.466 110.331 108.800 0.107 0.000 2.213 144 G HA2 -0.213 3.747 3.960 0.000 0.000 0.236 144 G HA3 -0.213 3.747 3.960 0.000 0.000 0.236 144 G C 0.350 175.327 174.900 0.129 0.000 0.991 144 G CA 0.285 45.456 45.100 0.117 0.000 0.629 144 G HN 0.798 nan 8.290 nan 0.000 0.517 145 T N -0.199 114.446 114.554 0.152 0.000 2.899 145 T HA 0.739 5.089 4.350 0.000 0.000 0.284 145 T C 0.472 175.232 174.700 0.100 0.000 1.004 145 T CA -0.083 62.118 62.100 0.170 0.000 1.043 145 T CB 2.156 71.174 68.868 0.250 0.000 1.013 145 T HN 1.422 nan 8.240 nan 0.000 0.518 146 I N -1.824 118.816 120.570 0.116 0.000 3.042 146 I HA 0.850 5.020 4.170 0.000 0.000 0.310 146 I C -0.547 175.712 176.117 0.238 0.000 1.117 146 I CA -1.966 59.364 61.300 0.050 0.000 1.003 146 I CB 1.854 39.772 38.000 -0.136 0.000 1.228 146 I HN 0.839 nan 8.210 nan 0.000 0.443 147 A N 3.652 126.630 122.820 0.263 0.000 2.301 147 A HA 0.845 5.165 4.320 0.000 0.000 0.298 147 A C -0.313 177.569 177.584 0.496 0.000 1.185 147 A CA -0.581 51.719 52.037 0.438 0.000 0.830 147 A CB 0.565 19.809 19.000 0.407 0.000 1.112 147 A HN 0.702 nan 8.150 nan 0.000 0.508 148 R N 0.705 121.532 120.500 0.545 0.000 2.774 148 R HA 0.392 4.732 4.340 0.000 0.000 0.272 148 R C -0.938 175.326 176.300 -0.060 0.000 1.000 148 R CA -0.807 55.410 56.100 0.195 0.000 0.906 148 R CB 1.874 32.148 30.300 -0.043 0.000 1.227 148 R HN 0.840 nan 8.270 nan 0.000 0.468 149 R N 1.031 121.088 120.500 -0.738 0.000 2.287 149 R HA 0.368 4.708 4.340 0.000 0.000 0.327 149 R C -0.662 175.431 176.300 -0.345 0.000 1.109 149 R CA 0.158 55.763 56.100 -0.824 0.000 1.013 149 R CB 0.417 29.817 30.300 -1.500 0.000 1.126 149 R HN 0.621 nan 8.270 nan 0.000 0.503 150 S N 2.054 117.688 115.700 -0.111 0.000 2.843 150 S HA 0.464 4.934 4.470 0.000 0.000 0.301 150 S C -1.425 173.177 174.600 0.004 0.000 1.206 150 S CA -0.879 57.272 58.200 -0.082 0.000 0.875 150 S CB 0.911 63.981 63.200 -0.218 0.000 1.248 150 S HN 0.404 nan 8.310 nan 0.000 0.555 151 K N 0.885 121.264 120.400 -0.035 0.000 2.168 151 K HA 0.485 4.805 4.320 0.000 0.000 0.258 151 K C 0.653 177.229 176.600 -0.041 0.000 1.010 151 K CA -0.225 56.041 56.287 -0.035 0.000 0.929 151 K CB 0.462 32.928 32.500 -0.056 0.000 0.998 151 K HN 0.699 nan 8.250 nan 0.000 0.479 152 G N 0.274 109.033 108.800 -0.068 0.000 2.940 152 G HA2 0.369 4.329 3.960 0.000 0.000 0.164 152 G HA3 0.369 4.329 3.960 0.000 0.000 0.164 152 G C -1.175 173.787 174.900 0.104 0.000 1.326 152 G CA -0.509 44.519 45.100 -0.120 0.000 1.020 152 G HN 0.426 nan 8.290 nan 0.000 0.586 153 F N 0.976 121.007 119.950 0.135 0.000 2.420 153 F HA 0.473 5.000 4.527 0.000 0.000 0.352 153 F C 1.059 176.888 175.800 0.048 0.000 1.108 153 F CA 0.501 58.566 58.000 0.109 0.000 1.162 153 F CB 0.891 39.960 39.000 0.115 0.000 1.118 153 F HN 0.993 nan 8.300 nan 0.000 0.510 154 G N 4.093 112.460 108.800 -0.722 0.000 2.221 154 G HA2 -0.315 3.645 3.960 0.000 0.000 0.265 154 G HA3 -0.315 3.645 3.960 0.000 0.000 0.265 154 G C -0.595 174.169 174.900 -0.226 0.000 1.041 154 G CA 0.306 45.048 45.100 -0.597 0.000 0.807 154 G HN 0.963 nan 8.290 nan 0.000 0.502 155 N N -0.122 118.489 118.700 -0.148 0.000 2.655 155 N HA 0.188 4.928 4.740 0.000 0.000 0.277 155 N C 0.439 175.906 175.510 -0.071 0.000 1.177 155 N CA -0.153 52.851 53.050 -0.076 0.000 0.882 155 N CB 0.650 39.120 38.487 -0.028 0.000 1.481 155 N HN 0.194 nan 8.380 nan 0.000 0.547 156 N N 2.555 121.213 118.700 -0.071 0.000 2.268 156 N HA 0.062 4.802 4.740 0.000 0.000 0.204 156 N C 0.277 175.757 175.510 -0.052 0.000 1.124 156 N CA 0.136 53.147 53.050 -0.065 0.000 0.838 156 N CB 0.464 38.910 38.487 -0.069 0.000 0.994 156 N HN 0.197 nan 8.380 nan 0.000 0.489 157 V N -0.352 119.537 119.914 -0.042 0.000 2.840 157 V HA 0.124 4.244 4.120 0.000 0.000 0.234 157 V C 0.751 176.827 176.094 -0.030 0.000 1.159 157 V CA 0.105 62.385 62.300 -0.035 0.000 1.194 157 V CB -0.309 31.498 31.823 -0.028 0.000 0.971 157 V HN 0.327 nan 8.190 nan 0.000 0.494 158 E N 1.725 121.911 120.200 -0.023 0.000 2.376 158 E HA 0.278 4.629 4.350 0.000 0.000 0.266 158 E C -0.709 175.877 176.600 -0.025 0.000 1.009 158 E CA -0.074 56.317 56.400 -0.016 0.000 0.902 158 E CB 1.247 30.946 29.700 -0.002 0.000 0.972 158 E HN 0.356 nan 8.360 nan 0.000 0.439 159 V N 0.939 120.834 119.914 -0.032 0.000 2.815 159 V HA 0.975 5.095 4.120 0.000 0.000 0.314 159 V C -0.487 175.575 176.094 -0.054 0.000 1.064 159 V CA -0.395 61.871 62.300 -0.057 0.000 0.952 159 V CB 1.372 33.141 31.823 -0.090 0.000 1.020 159 V HN 0.795 nan 8.190 nan 0.000 0.439 160 A N 2.135 124.917 122.820 -0.064 0.000 2.604 160 A HA 0.700 5.020 4.320 0.000 0.000 0.295 160 A C -1.554 176.014 177.584 -0.027 0.000 1.067 160 A CA -0.788 51.238 52.037 -0.018 0.000 0.683 160 A CB 1.017 20.045 19.000 0.047 0.000 1.281 160 A HN 0.973 nan 8.150 nan 0.000 0.407 161 W N 1.675 123.010 121.300 0.059 0.000 2.381 161 W HA 0.512 5.172 4.660 0.000 0.000 0.321 161 W C 0.888 177.435 176.519 0.047 0.000 1.407 161 W CA 0.689 58.078 57.345 0.073 0.000 1.274 161 W CB 0.597 30.087 29.460 0.051 0.000 1.310 161 W HN 0.596 nan 8.180 nan 0.000 0.551 162 R N 2.867 123.532 120.500 0.276 0.000 2.808 162 R HA 0.537 4.877 4.340 0.000 0.000 0.272 162 R C -1.486 174.834 176.300 0.032 0.000 0.995 162 R CA -1.131 54.962 56.100 -0.013 0.000 0.917 162 R CB 1.256 31.226 30.300 -0.549 0.000 1.217 162 R HN 0.226 nan 8.270 nan 0.000 0.471 163 c N 2.383 121.013 118.600 0.050 0.000 2.281 163 c HA 0.368 4.938 4.570 0.000 0.000 0.336 163 c C -0.592 173.501 174.090 0.005 0.000 1.217 163 c CA -0.493 55.931 56.329 0.157 0.000 1.730 163 c CB -1.570 41.127 42.510 0.312 0.000 2.338 163 c HN 0.537 nan 8.230 nan 0.000 0.521 164 Y N 1.804 122.199 120.300 0.158 0.000 2.341 164 Y HA 0.287 4.837 4.550 0.000 0.000 0.337 164 Y C 0.903 176.860 175.900 0.094 0.000 1.014 164 Y CA -0.371 57.792 58.100 0.105 0.000 1.111 164 Y CB 0.756 39.257 38.460 0.069 0.000 1.194 164 Y HN 0.543 nan 8.280 nan 0.000 0.462 165 E N 3.495 123.827 120.200 0.219 0.000 2.376 165 E HA -0.009 4.342 4.350 0.000 0.000 0.266 165 E C 0.493 177.188 176.600 0.158 0.000 1.009 165 E CA 0.040 56.540 56.400 0.166 0.000 0.902 165 E CB 0.878 30.643 29.700 0.108 0.000 0.972 165 E HN 0.741 nan 8.360 nan 0.000 0.439 166 K N 1.890 122.367 120.400 0.129 0.000 2.103 166 K HA -0.180 4.140 4.320 0.000 0.000 0.207 166 K C 1.780 178.425 176.600 0.076 0.000 1.048 166 K CA 1.446 57.795 56.287 0.104 0.000 0.930 166 K CB -0.045 32.517 32.500 0.103 0.000 0.716 166 K HN 0.465 nan 8.250 nan 0.000 0.444 167 A N 1.371 124.230 122.820 0.065 0.000 2.178 167 A HA -0.120 4.201 4.320 0.000 0.000 0.218 167 A C 2.031 179.642 177.584 0.045 0.000 1.157 167 A CA 1.704 53.766 52.037 0.041 0.000 0.689 167 A CB -0.446 18.573 19.000 0.031 0.000 0.787 167 A HN 0.375 nan 8.150 nan 0.000 0.465 168 S N -1.114 114.627 115.700 0.069 0.000 2.548 168 S HA 0.339 4.809 4.470 0.000 0.000 0.215 168 S C 0.482 175.103 174.600 0.035 0.000 0.976 168 S CA -0.366 57.880 58.200 0.075 0.000 0.908 168 S CB -0.438 62.847 63.200 0.142 0.000 0.781 168 S HN 0.353 nan 8.310 nan 0.000 0.519 169 L N 1.231 122.460 121.223 0.011 0.000 2.399 169 L HA 0.551 4.891 4.340 0.000 0.000 0.265 169 L C -0.502 176.362 176.870 -0.010 0.000 1.089 169 L CA -0.929 53.882 54.840 -0.050 0.000 0.802 169 L CB 1.199 43.216 42.059 -0.070 0.000 1.180 169 L HN 0.150 nan 8.230 nan 0.000 0.454 170 L N 1.049 122.257 121.223 -0.026 0.000 2.319 170 L HA 0.225 4.566 4.340 0.000 0.000 0.281 170 L C 0.179 177.077 176.870 0.047 0.000 1.005 170 L CA -0.443 54.407 54.840 0.018 0.000 0.828 170 L CB 1.453 43.510 42.059 -0.003 0.000 1.227 170 L HN 0.478 nan 8.230 nan 0.000 0.415 171 Y N 1.897 122.174 120.300 -0.037 0.000 2.274 171 Y HA -0.239 4.311 4.550 0.001 0.000 0.290 171 Y C 2.283 178.178 175.900 -0.008 0.000 1.145 171 Y CA 1.923 60.001 58.100 -0.036 0.000 1.203 171 Y CB 0.353 38.807 38.460 -0.010 0.000 0.984 171 Y HN 0.674 nan 8.280 nan 0.000 0.533 172 S N -0.953 114.818 115.700 0.119 0.000 2.507 172 S HA -0.011 4.459 4.470 0.000 0.000 0.235 172 S C 0.458 175.094 174.600 0.059 0.000 0.988 172 S CA 0.512 58.761 58.200 0.081 0.000 0.944 172 S CB -0.270 62.975 63.200 0.075 0.000 0.762 172 S HN 0.045 nan 8.310 nan 0.000 0.526 173 V N 2.694 122.616 119.914 0.014 0.000 2.364 173 V HA 0.296 4.416 4.120 0.000 0.000 0.272 173 V C -0.627 175.477 176.094 0.016 0.000 1.036 173 V CA -0.804 61.504 62.300 0.014 0.000 0.880 173 V CB 0.073 31.875 31.823 -0.035 0.000 0.991 173 V HN 0.257 nan 8.190 nan 0.000 0.460 174 Y N 3.185 123.407 120.300 -0.129 0.000 2.309 174 Y HA 0.618 5.168 4.550 0.001 0.000 0.327 174 Y C 0.561 176.430 175.900 -0.050 0.000 1.172 174 Y CA 0.075 58.114 58.100 -0.102 0.000 1.280 174 Y CB 1.422 39.816 38.460 -0.109 0.000 1.234 174 Y HN 0.743 nan 8.280 nan 0.000 0.512 175 A N 2.588 125.443 122.820 0.058 0.000 2.527 175 A HA 0.482 4.802 4.320 0.000 0.000 0.293 175 A C -0.856 176.779 177.584 0.086 0.000 1.117 175 A CA -1.020 51.050 52.037 0.054 0.000 0.723 175 A CB 1.079 20.009 19.000 -0.117 0.000 1.313 175 A HN 0.708 nan 8.150 nan 0.000 0.411 176 E N -0.237 119.956 120.200 -0.013 0.000 2.414 176 E HA 0.346 4.697 4.350 0.000 0.000 0.263 176 E C -0.072 176.386 176.600 -0.236 0.000 1.000 176 E CA 0.064 56.296 56.400 -0.281 0.000 0.914 176 E CB 0.196 29.663 29.700 -0.388 0.000 0.948 176 E HN 0.840 nan 8.360 nan 0.000 0.444 177 c N 1.567 120.127 118.600 -0.067 0.000 3.318 177 c HA 0.892 5.462 4.570 0.000 0.000 0.329 177 c C -0.156 174.139 174.090 0.342 0.000 1.449 177 c CA -0.758 55.708 56.329 0.229 0.000 1.397 177 c CB 0.442 43.087 42.510 0.225 0.000 1.810 177 c HN 0.824 nan 8.230 nan 0.000 0.449 178 A N 1.705 124.766 122.820 0.401 0.000 2.289 178 A HA 0.670 4.990 4.320 0.000 0.000 0.298 178 A C 0.572 178.193 177.584 0.063 0.000 1.208 178 A CA 0.473 52.653 52.037 0.240 0.000 0.845 178 A CB -0.041 19.069 19.000 0.183 0.000 1.125 178 A HN 1.929 nan 8.150 nan 0.000 0.517 179 S N 2.218 117.877 115.700 -0.069 0.000 2.606 179 S HA 0.043 4.513 4.470 0.000 0.000 0.257 179 S C 0.871 175.289 174.600 -0.303 0.000 1.327 179 S CA 0.162 58.100 58.200 -0.438 0.000 0.984 179 S CB 0.242 63.191 63.200 -0.418 0.000 0.941 179 S HN 0.887 nan 8.310 nan 0.000 0.576 180 N N -0.454 118.041 118.700 -0.341 0.000 2.515 180 N HA 0.017 4.757 4.740 0.000 0.000 0.191 180 N C 0.438 175.935 175.510 -0.023 0.000 1.182 180 N CA 0.149 53.172 53.050 -0.045 0.000 0.879 180 N CB -1.049 37.405 38.487 -0.056 0.000 0.984 180 N HN 0.488 nan 8.380 nan 0.000 0.453 181 c N -1.134 117.298 118.600 -0.280 0.000 3.243 181 c HA 0.601 5.171 4.570 0.000 0.000 0.286 181 c C 1.476 175.066 174.090 -0.833 0.000 1.373 181 c CA -0.232 55.879 56.329 -0.365 0.000 1.749 181 c CB -0.952 41.450 42.510 -0.180 0.000 2.313 181 c HN 0.608 nan 8.230 nan 0.000 0.644 182 G N 2.626 110.699 108.800 -1.211 0.000 2.198 182 G HA2 -0.200 3.761 3.960 0.000 0.000 0.257 182 G HA3 -0.200 3.761 3.960 0.000 0.000 0.257 182 G C 0.081 174.755 174.900 -0.376 0.000 1.042 182 G CA 0.809 45.282 45.100 -1.046 0.000 0.791 182 G HN 0.675 nan 8.290 nan 0.000 0.502 183 T N -3.369 111.052 114.554 -0.221 0.000 2.927 183 T HA 0.714 5.064 4.350 0.000 0.000 0.286 183 T C 0.389 175.125 174.700 0.061 0.000 1.040 183 T CA 0.123 62.195 62.100 -0.047 0.000 1.010 183 T CB 1.650 70.512 68.868 -0.010 0.000 1.177 183 T HN 0.440 nan 8.240 nan 0.000 0.546 184 T N 2.183 116.788 114.554 0.085 0.000 2.908 184 T HA 0.209 4.560 4.350 0.000 0.000 0.301 184 T C -0.822 173.965 174.700 0.146 0.000 1.019 184 T CA -0.096 62.027 62.100 0.038 0.000 1.152 184 T CB -0.306 68.567 68.868 0.008 0.000 0.966 184 T HN 0.492 nan 8.240 nan 0.000 0.540 185 W N 2.350 123.438 121.300 -0.354 0.000 3.042 185 W HA 0.482 5.142 4.660 0.000 0.000 0.342 185 W C -2.022 174.112 176.519 -0.642 0.000 1.240 185 W CA -1.136 56.039 57.345 -0.283 0.000 1.166 185 W CB 1.852 31.279 29.460 -0.054 0.000 1.469 185 W HN 0.519 nan 8.180 nan 0.000 0.579 186 Y N 1.219 121.512 120.300 -0.010 0.000 2.477 186 Y HA 0.524 5.075 4.550 0.000 0.000 0.347 186 Y C -0.041 175.925 175.900 0.109 0.000 0.981 186 Y CA -0.552 57.587 58.100 0.066 0.000 1.033 186 Y CB 1.821 40.322 38.460 0.068 0.000 1.245 186 Y HN 0.148 nan 8.280 nan 0.000 0.455 187 c N 3.679 122.295 118.600 0.027 0.000 2.898 187 c HA 0.578 5.149 4.570 0.000 0.000 0.304 187 c C -2.426 171.093 174.090 -0.952 0.000 1.237 187 c CA -1.752 54.376 56.329 -0.336 0.000 1.529 187 c CB 2.671 45.143 42.510 -0.064 0.000 2.021 187 c HN 0.514 nan 8.230 nan 0.000 0.474 188 P HA 0.351 nan 4.420 nan 0.000 0.271 188 P C -0.065 176.909 177.300 -0.543 0.000 1.218 188 P CA 0.961 63.352 63.100 -1.182 0.000 0.780 188 P CB 0.577 31.401 31.700 -1.461 0.000 0.901 189 G N 0.596 109.186 108.800 -0.350 0.000 2.788 189 G HA2 0.279 4.239 3.960 0.000 0.000 0.301 189 G HA3 0.279 4.239 3.960 0.000 0.000 0.301 189 G C -0.214 174.563 174.900 -0.205 0.000 1.000 189 G CA -0.465 44.544 45.100 -0.151 0.000 1.267 189 G HN 0.803 nan 8.290 nan 0.000 0.578 190 G N 0.475 109.157 108.800 -0.195 0.000 2.733 190 G HA2 0.843 4.803 3.960 0.000 0.000 0.288 190 G HA3 0.843 4.803 3.960 0.000 0.000 0.288 190 G C -0.705 174.057 174.900 -0.230 0.000 1.373 190 G CA -1.012 43.947 45.100 -0.235 0.000 0.895 190 G HN 0.453 nan 8.290 nan 0.000 0.479 191 R N -0.311 120.043 120.500 -0.243 0.000 2.732 191 R HA 0.444 4.785 4.340 0.000 0.000 0.278 191 R C 0.805 177.043 176.300 -0.102 0.000 0.976 191 R CA -0.831 55.170 56.100 -0.165 0.000 0.963 191 R CB 2.061 32.260 30.300 -0.168 0.000 1.150 191 R HN 0.605 nan 8.270 nan 0.000 0.478 192 R N 0.255 120.710 120.500 -0.074 0.000 2.246 192 R HA 0.102 4.442 4.340 0.000 0.000 0.199 192 R C 0.690 176.948 176.300 -0.071 0.000 0.984 192 R CA 0.752 56.812 56.100 -0.065 0.000 1.015 192 R CB 0.315 30.582 30.300 -0.055 0.000 0.930 192 R HN 0.998 nan 8.270 nan 0.000 0.475 193 G N 1.910 110.667 108.800 -0.071 0.000 2.143 193 G HA2 -0.317 3.643 3.960 0.000 0.000 0.248 193 G HA3 -0.317 3.643 3.960 0.000 0.000 0.248 193 G C 0.428 175.247 174.900 -0.135 0.000 0.991 193 G CA 0.623 45.670 45.100 -0.087 0.000 0.689 193 G HN 0.453 nan 8.290 nan 0.000 0.522 194 T N -1.893 112.588 114.554 -0.122 0.000 2.698 194 T HA 0.561 4.911 4.350 0.000 0.000 0.295 194 T C 0.980 175.508 174.700 -0.287 0.000 1.007 194 T CA 0.505 62.510 62.100 -0.158 0.000 0.980 194 T CB 1.435 70.250 68.868 -0.089 0.000 1.036 194 T HN 0.445 nan 8.240 nan 0.000 0.526 195 S N 0.805 116.327 115.700 -0.296 0.000 2.484 195 S HA 0.295 4.765 4.470 0.000 0.000 0.242 195 S C 0.685 175.285 174.600 0.000 0.000 1.158 195 S CA -0.741 57.164 58.200 -0.492 0.000 1.162 195 S CB -0.536 62.380 63.200 -0.472 0.000 0.850 195 S HN 1.014 nan 8.310 nan 0.000 0.477 196 T N -1.302 113.304 114.554 0.086 0.000 2.847 196 T HA 0.400 4.750 4.350 0.000 0.000 0.279 196 T C 1.129 175.982 174.700 0.255 0.000 0.984 196 T CA -0.480 61.711 62.100 0.151 0.000 0.988 196 T CB 1.012 69.925 68.868 0.075 0.000 1.040 196 T HN 0.089 nan 8.240 nan 0.000 0.528 197 E N 0.187 120.478 120.200 0.151 0.000 2.118 197 E HA -0.097 4.253 4.350 0.000 0.000 0.195 197 E C 1.876 178.527 176.600 0.085 0.000 0.992 197 E CA 1.290 57.745 56.400 0.092 0.000 0.804 197 E CB -0.676 29.043 29.700 0.032 0.000 0.741 197 E HN 0.699 nan 8.360 nan 0.000 0.458 198 L N 0.701 121.977 121.223 0.088 0.000 2.079 198 L HA -0.206 4.134 4.340 0.000 0.000 0.210 198 L C 1.720 178.675 176.870 0.143 0.000 1.081 198 L CA 1.462 56.352 54.840 0.084 0.000 0.752 198 L CB -0.456 41.642 42.059 0.066 0.000 0.896 198 L HN 0.218 nan 8.230 nan 0.000 0.433 199 D N 0.116 120.639 120.400 0.205 0.000 2.354 199 D HA -0.179 4.461 4.640 0.000 0.000 0.216 199 D C 1.772 178.343 176.300 0.452 0.000 0.970 199 D CA 1.069 55.257 54.000 0.312 0.000 0.905 199 D CB 0.037 40.996 40.800 0.264 0.000 0.903 199 D HN 0.420 nan 8.370 nan 0.000 0.508 200 K N 0.214 120.757 120.400 0.238 0.000 2.400 200 K HA 0.098 4.418 4.320 0.000 0.000 0.194 200 K C 0.692 177.115 176.600 -0.295 0.000 1.033 200 K CA 0.037 56.281 56.287 -0.072 0.000 1.021 200 K CB 0.497 32.825 32.500 -0.287 0.000 0.808 200 K HN -0.081 nan 8.250 nan 0.000 0.505 201 R N 2.610 123.069 120.500 -0.068 0.000 3.266 201 R HA 0.069 4.409 4.340 0.000 0.000 0.224 201 R C -0.453 175.741 176.300 -0.177 0.000 1.525 201 R CA 0.069 56.063 56.100 -0.177 0.000 1.364 201 R CB -0.230 30.047 30.300 -0.038 0.000 1.276 201 R HN 0.309 nan 8.270 nan 0.000 0.660 202 H N -0.940 117.783 119.070 -0.578 0.000 2.987 202 H HA 0.181 4.737 4.556 0.000 0.000 0.316 202 H C -1.633 173.014 175.328 -1.134 0.000 1.380 202 H CA -0.940 54.666 56.048 -0.737 0.000 1.160 202 H CB 0.784 30.157 29.762 -0.648 0.000 1.865 202 H HN 0.105 nan 8.280 nan 0.000 0.521 203 Y N 0.302 120.369 120.300 -0.389 0.000 2.329 203 Y HA 0.300 4.851 4.550 0.000 0.000 0.328 203 Y C 0.053 175.864 175.900 -0.149 0.000 0.992 203 Y CA -0.793 57.059 58.100 -0.413 0.000 1.151 203 Y CB 2.209 40.065 38.460 -1.007 0.000 1.150 203 Y HN 0.555 nan 8.280 nan 0.000 0.450 204 T N 4.385 118.992 114.554 0.088 0.000 2.834 204 T HA 0.179 4.530 4.350 0.000 0.000 0.298 204 T C 0.107 174.917 174.700 0.184 0.000 0.966 204 T CA -0.278 61.893 62.100 0.118 0.000 1.141 204 T CB 0.207 69.141 68.868 0.110 0.000 0.905 204 T HN 0.475 nan 8.240 nan 0.000 0.535 205 E N 2.776 123.108 120.200 0.219 0.000 3.935 205 E HA 0.112 4.463 4.350 0.000 0.000 0.226 205 E C 0.644 177.343 176.600 0.165 0.000 1.220 205 E CA -0.304 56.246 56.400 0.250 0.000 1.226 205 E CB 0.693 30.649 29.700 0.426 0.000 1.237 205 E HN 0.597 nan 8.360 nan 0.000 0.417 206 E N 0.559 120.850 120.200 0.151 0.000 2.058 206 E HA -0.165 4.185 4.350 0.000 0.000 0.194 206 E C 1.412 178.027 176.600 0.026 0.000 0.997 206 E CA 1.309 57.792 56.400 0.140 0.000 0.801 206 E CB 0.384 30.167 29.700 0.139 0.000 0.746 206 E HN 0.193 nan 8.360 nan 0.000 0.450 207 E N -0.451 119.756 120.200 0.013 0.000 2.072 207 E HA -0.076 4.274 4.350 0.000 0.000 0.190 207 E C 2.146 178.656 176.600 -0.150 0.000 0.982 207 E CA 0.759 57.134 56.400 -0.041 0.000 0.803 207 E CB -0.813 28.886 29.700 -0.002 0.000 0.755 207 E HN 0.571 nan 8.360 nan 0.000 0.453 208 G N 0.526 109.211 108.800 -0.192 0.000 2.418 208 G HA2 -0.204 3.757 3.960 0.000 0.000 0.217 208 G HA3 -0.204 3.757 3.960 0.000 0.000 0.217 208 G C 1.640 175.920 174.900 -1.033 0.000 1.158 208 G CA 0.946 45.709 45.100 -0.562 0.000 0.771 208 G HN 0.407 nan 8.290 nan 0.000 0.545 209 I N -0.094 120.043 120.570 -0.721 0.000 2.286 209 I HA -0.070 4.100 4.170 0.000 0.000 0.245 209 I C 3.002 178.766 176.117 -0.588 0.000 1.104 209 I CA 0.682 61.596 61.300 -0.642 0.000 1.397 209 I CB -0.137 37.648 38.000 -0.358 0.000 1.072 209 I HN 0.050 nan 8.210 nan 0.000 0.417 210 R N -0.064 120.158 120.500 -0.463 0.000 2.096 210 R HA -0.201 4.140 4.340 0.000 0.000 0.235 210 R C 2.460 178.606 176.300 -0.257 0.000 1.127 210 R CA 1.483 57.370 56.100 -0.355 0.000 0.968 210 R CB -0.455 29.732 30.300 -0.190 0.000 0.861 210 R HN 0.269 nan 8.270 nan 0.000 0.440 211 Q N 0.098 119.746 119.800 -0.253 0.000 2.079 211 Q HA -0.060 4.280 4.340 0.000 0.000 0.200 211 Q C 2.202 178.095 176.000 -0.179 0.000 0.974 211 Q CA 1.265 56.960 55.803 -0.179 0.000 0.840 211 Q CB -0.234 28.409 28.738 -0.158 0.000 0.898 211 Q HN 0.593 nan 8.270 nan 0.000 0.430 212 A N 0.471 123.131 122.820 -0.267 0.000 1.908 212 A HA -0.140 4.181 4.320 0.000 0.000 0.218 212 A C 2.124 179.622 177.584 -0.142 0.000 1.181 212 A CA 1.848 53.774 52.037 -0.185 0.000 0.627 212 A CB -0.719 18.159 19.000 -0.203 0.000 0.818 212 A HN 0.637 nan 8.150 nan 0.000 0.445 213 I N -0.448 120.009 120.570 -0.188 0.000 2.142 213 I HA -0.200 3.971 4.170 0.000 0.000 0.240 213 I C 2.674 178.815 176.117 0.040 0.000 1.078 213 I CA 1.242 62.497 61.300 -0.075 0.000 1.343 213 I CB -0.708 37.178 38.000 -0.190 0.000 1.046 213 I HN 0.397 nan 8.210 nan 0.000 0.405 214 G N 0.134 108.919 108.800 -0.025 0.000 2.498 214 G HA2 -0.237 3.723 3.960 0.000 0.000 0.219 214 G HA3 -0.237 3.723 3.960 0.000 0.000 0.219 214 G C 1.702 176.605 174.900 0.005 0.000 1.119 214 G CA 0.993 46.100 45.100 0.011 0.000 0.766 214 G HN 0.516 nan 8.290 nan 0.000 0.552 215 S N -0.500 115.180 115.700 -0.034 0.000 2.562 215 S HA 0.210 4.681 4.470 0.000 0.000 0.221 215 S C 0.796 175.350 174.600 -0.077 0.000 0.975 215 S CA -0.213 57.959 58.200 -0.047 0.000 0.918 215 S CB 0.051 63.219 63.200 -0.054 0.000 0.772 215 S HN -0.021 nan 8.310 nan 0.000 0.531 216 V N 3.256 123.095 119.914 -0.124 0.000 2.614 216 V HA 0.247 4.368 4.120 0.000 0.000 0.291 216 V C -0.064 175.899 176.094 -0.218 0.000 1.049 216 V CA -0.646 61.478 62.300 -0.294 0.000 1.038 216 V CB 0.883 32.256 31.823 -0.750 0.000 0.980 216 V HN 0.376 nan 8.190 nan 0.000 0.481 217 D N 2.485 122.771 120.400 -0.190 0.000 2.304 217 D HA 0.137 4.777 4.640 0.000 0.000 0.250 217 D C 0.318 176.575 176.300 -0.072 0.000 1.107 217 D CA 0.249 54.193 54.000 -0.092 0.000 0.885 217 D CB 1.471 42.229 40.800 -0.070 0.000 1.192 217 D HN 0.548 nan 8.370 nan 0.000 0.436 218 S N 2.207 117.935 115.700 0.046 0.000 2.560 218 S HA 0.087 4.558 4.470 0.000 0.000 0.284 218 S C -1.256 173.378 174.600 0.056 0.000 1.327 218 S CA -1.074 57.200 58.200 0.124 0.000 1.055 218 S CB 0.682 63.953 63.200 0.118 0.000 0.868 218 S HN 0.283 nan 8.310 nan 0.000 0.506 219 P HA 0.174 nan 4.420 nan 0.000 0.241 219 P C -0.245 177.072 177.300 0.029 0.000 1.191 219 P CA 0.114 63.234 63.100 0.034 0.000 0.771 219 P CB -0.280 31.445 31.700 0.041 0.000 0.929 220 c N 0.207 118.830 118.600 0.039 0.000 2.470 220 c HA 0.565 5.135 4.570 0.000 0.000 0.341 220 c C 1.236 175.340 174.090 0.023 0.000 1.190 220 c CA -0.447 55.898 56.329 0.027 0.000 1.904 220 c CB 1.514 44.041 42.510 0.029 0.000 2.354 220 c HN 0.269 nan 8.230 nan 0.000 0.509 221 S N 1.431 117.141 115.700 0.016 0.000 2.617 221 S HA 0.111 4.581 4.470 0.000 0.000 0.259 221 S C 0.951 175.561 174.600 0.016 0.000 1.301 221 S CA 0.088 58.296 58.200 0.013 0.000 0.984 221 S CB 0.428 63.633 63.200 0.009 0.000 0.954 221 S HN 0.848 nan 8.310 nan 0.000 0.572 222 E N 0.059 120.267 120.200 0.013 0.000 2.502 222 E HA -0.031 4.319 4.350 0.000 0.000 0.194 222 E C 1.126 177.734 176.600 0.012 0.000 1.062 222 E CA 0.580 56.988 56.400 0.014 0.000 0.867 222 E CB -0.564 29.143 29.700 0.012 0.000 0.888 222 E HN 0.638 nan 8.360 nan 0.000 0.510 223 V N -1.853 118.068 119.914 0.011 0.000 3.177 223 V HA 0.382 4.502 4.120 0.000 0.000 0.342 223 V C -0.028 176.073 176.094 0.012 0.000 1.379 223 V CA -0.606 61.700 62.300 0.010 0.000 1.191 223 V CB -0.828 31.000 31.823 0.008 0.000 1.167 223 V HN -0.026 nan 8.190 nan 0.000 0.471 224 E N -0.144 120.065 120.200 0.014 0.000 2.317 224 E HA 0.656 5.006 4.350 0.000 0.000 0.270 224 E C -1.455 175.155 176.600 0.017 0.000 0.885 224 E CA -0.934 55.475 56.400 0.015 0.000 0.760 224 E CB 3.188 32.897 29.700 0.016 0.000 1.227 224 E HN 0.141 nan 8.360 nan 0.000 0.434 225 V N 1.628 121.553 119.914 0.018 0.000 2.407 225 V HA 0.110 4.231 4.120 0.000 0.000 0.278 225 V C -0.146 175.960 176.094 0.020 0.000 1.037 225 V CA -0.759 61.552 62.300 0.018 0.000 0.900 225 V CB 1.253 33.088 31.823 0.020 0.000 0.983 225 V HN 0.832 nan 8.190 nan 0.000 0.459 226 c N 7.592 126.201 118.600 0.015 0.000 2.373 226 c HA 0.591 5.161 4.570 0.000 0.000 0.354 226 c C -0.029 174.070 174.090 0.014 0.000 1.249 226 c CA -0.528 55.808 56.329 0.012 0.000 1.784 226 c CB -1.252 41.258 42.510 -0.000 0.000 2.408 226 c HN 0.752 nan 8.230 nan 0.000 0.542 227 L N 10.190 131.430 121.223 0.029 0.000 2.276 227 L HA 0.442 4.783 4.340 0.000 0.000 0.286 227 L C -1.779 175.121 176.870 0.051 0.000 1.024 227 L CA -1.266 53.606 54.840 0.054 0.000 0.826 227 L CB 1.377 43.481 42.059 0.075 0.000 1.211 227 L HN 0.524 nan 8.230 nan 0.000 0.422 228 P HA 0.214 nan 4.420 nan 0.000 0.272 228 P C -1.031 176.283 177.300 0.023 0.000 1.223 228 P CA -0.428 62.631 63.100 -0.070 0.000 0.784 228 P CB 1.161 32.735 31.700 -0.210 0.000 0.923 229 K N 0.431 120.787 120.400 -0.074 0.000 2.480 229 K HA 0.242 4.562 4.320 0.000 0.000 0.258 229 K C -0.125 176.521 176.600 0.077 0.000 0.990 229 K CA -0.498 55.862 56.287 0.122 0.000 0.857 229 K CB 1.208 33.774 32.500 0.109 0.000 1.384 229 K HN 0.164 nan 8.250 nan 0.000 0.446 230 D N 1.064 121.699 120.400 0.392 0.000 2.323 230 D HA -0.009 4.631 4.640 0.000 0.000 0.239 230 D C -0.796 175.798 176.300 0.489 0.000 1.129 230 D CA 0.516 54.820 54.000 0.506 0.000 0.865 230 D CB 0.344 41.593 40.800 0.747 0.000 0.913 230 D HN 0.395 nan 8.370 nan 0.000 0.517 231 E N -0.552 119.827 120.200 0.299 0.000 2.366 231 E HA 0.228 4.578 4.350 0.000 0.000 0.278 231 E C -1.029 175.601 176.600 0.050 0.000 0.923 231 E CA -0.966 55.572 56.400 0.230 0.000 0.761 231 E CB 0.757 30.554 29.700 0.163 0.000 1.231 231 E HN -0.092 nan 8.360 nan 0.000 0.443 232 N N 3.793 122.477 118.700 -0.026 0.000 2.525 232 N HA 0.307 5.047 4.740 0.000 0.000 0.271 232 N C -2.192 173.281 175.510 -0.062 0.000 1.194 232 N CA -0.809 52.215 53.050 -0.043 0.000 0.964 232 N CB 0.678 39.132 38.487 -0.056 0.000 1.126 232 N HN 0.432 nan 8.380 nan 0.000 0.452 233 P HA 0.413 nan 4.420 nan 0.000 0.280 233 P C -2.648 174.648 177.300 -0.007 0.000 1.272 233 P CA -1.237 61.852 63.100 -0.019 0.000 0.819 233 P CB 0.334 32.025 31.700 -0.016 0.000 1.122 234 P HA 0.205 nan 4.420 nan 0.000 0.275 234 P C -0.236 177.073 177.300 0.016 0.000 1.266 234 P CA -0.281 62.820 63.100 0.002 0.000 0.793 234 P CB 0.661 32.356 31.700 -0.009 0.000 1.074 235 L N 0.209 121.449 121.223 0.028 0.000 2.367 235 L HA 0.204 4.544 4.340 0.000 0.000 0.275 235 L C 0.075 176.961 176.870 0.026 0.000 1.129 235 L CA -0.280 54.579 54.840 0.031 0.000 0.839 235 L CB 0.297 42.383 42.059 0.045 0.000 1.133 235 L HN 0.322 nan 8.230 nan 0.000 0.453 236 c N 5.304 123.918 118.600 0.022 0.000 2.291 236 c HA 0.492 5.063 4.570 0.000 0.000 0.322 236 c C 0.283 174.385 174.090 0.020 0.000 1.205 236 c CA -0.805 55.536 56.329 0.021 0.000 1.495 236 c CB 0.048 42.569 42.510 0.018 0.000 2.127 236 c HN 0.590 nan 8.230 nan 0.000 0.452 237 L N 3.095 124.331 121.223 0.022 0.000 2.309 237 L HA 0.361 4.701 4.340 0.000 0.000 0.282 237 L C -0.141 176.739 176.870 0.018 0.000 1.036 237 L CA -0.228 54.625 54.840 0.021 0.000 0.806 237 L CB 1.118 43.192 42.059 0.025 0.000 1.220 237 L HN 0.591 nan 8.230 nan 0.000 0.429 238 D N 2.896 123.305 120.400 0.016 0.000 2.487 238 D HA 0.016 4.657 4.640 0.000 0.000 0.243 238 D C 0.181 176.490 176.300 0.014 0.000 1.154 238 D CA 0.140 54.148 54.000 0.013 0.000 0.876 238 D CB 0.708 41.515 40.800 0.011 0.000 1.161 238 D HN 0.482 nan 8.370 nan 0.000 0.478 239 E N 0.127 120.335 120.200 0.013 0.000 2.383 239 E HA 0.229 4.579 4.350 0.000 0.000 0.264 239 E C -0.164 176.443 176.600 0.012 0.000 1.050 239 E CA -0.749 55.659 56.400 0.013 0.000 0.896 239 E CB 0.491 30.199 29.700 0.013 0.000 0.982 239 E HN 0.282 nan 8.360 nan 0.000 0.424 240 S N 1.994 117.702 115.700 0.012 0.000 2.585 240 S HA 0.365 4.835 4.470 0.000 0.000 0.273 240 S C 0.720 175.326 174.600 0.009 0.000 1.339 240 S CA -0.526 57.681 58.200 0.011 0.000 1.028 240 S CB 1.236 64.442 63.200 0.011 0.000 0.906 240 S HN 0.714 nan 8.310 nan 0.000 0.528 241 G N 0.656 109.461 108.800 0.008 0.000 2.621 241 G HA2 0.339 4.300 3.960 0.000 0.000 0.271 241 G HA3 0.339 4.300 3.960 0.000 0.000 0.271 241 G C 0.154 175.058 174.900 0.007 0.000 1.236 241 G CA -0.882 44.222 45.100 0.008 0.000 0.958 241 G HN 0.911 nan 8.290 nan 0.000 0.512 242 Q N 0.271 120.075 119.800 0.006 0.000 3.184 242 Q HA 0.184 4.524 4.340 0.000 0.000 0.288 242 Q C 0.679 176.683 176.000 0.006 0.000 1.412 242 Q CA -0.328 55.478 55.803 0.006 0.000 0.991 242 Q CB -0.553 28.188 28.738 0.006 0.000 1.688 242 Q HN 0.591 nan 8.270 nan 0.000 0.554 243 I N -1.786 118.787 120.570 0.006 0.000 3.112 243 I HA 0.046 4.216 4.170 0.000 0.000 0.284 243 I C 0.022 176.142 176.117 0.005 0.000 1.227 243 I CA -0.309 60.994 61.300 0.006 0.000 1.369 243 I CB 0.715 38.718 38.000 0.006 0.000 1.376 243 I HN 0.097 nan 8.210 nan 0.000 0.608 244 S N 4.088 119.791 115.700 0.005 0.000 3.122 244 S HA 0.260 4.730 4.470 0.000 0.000 0.249 244 S C -0.286 174.317 174.600 0.005 0.000 1.334 244 S CA -0.580 57.623 58.200 0.005 0.000 1.251 244 S CB -1.033 62.170 63.200 0.004 0.000 1.034 244 S HN 0.670 nan 8.310 nan 0.000 0.478 245 R N -1.080 119.423 120.500 0.005 0.000 2.687 245 R HA 0.814 5.154 4.340 0.000 0.000 0.265 245 R C -0.575 175.728 176.300 0.005 0.000 1.048 245 R CA -0.831 55.272 56.100 0.005 0.000 0.884 245 R CB 0.434 30.737 30.300 0.005 0.000 1.258 245 R HN 0.096 nan 8.270 nan 0.000 0.469 246 T N 0.000 114.557 114.554 0.005 0.000 3.816 246 T HA 0.000 4.350 4.350 0.000 0.000 0.228 246 T CA 0.000 nan 62.100 nan 0.000 1.349 246 T CB 0.000 nan 68.868 nan 0.000 0.612 246 T HN 0.000 nan 8.240 nan 0.000 0.658