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 1pto_1_H DATA FIRST_RESID 2 DATA SEQUENCE TPGIVIPPQE QITQHGSPYG RcANKTRALT VAELRGSGDL QEYLRHVTRG DATA SEQUENCE WSIFALYDGT YLGGEYGGVI KDGTPGGAFD LKTTFcIMTT RNTGQPATDH DATA SEQUENCE YYSNVTATRL LSSTNSRLcA VFVRSGQPVI GAcTSPYDGK YWSMYSRLRK DATA SEQUENCE MLYLIYVAGI SVRVHVSKEE QYYDYEDATF ETYALTGISI cNPGSSLc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.704 174.700 0.006 0.000 1.109 2 T CA 0.000 62.109 62.100 0.015 0.000 1.349 2 T CB 0.000 68.878 68.868 0.016 0.000 0.612 3 P HA 0.647 nan 4.420 nan 0.000 0.296 3 P C 0.820 178.119 177.300 -0.002 0.000 1.306 3 P CA 0.339 63.441 63.100 0.003 0.000 0.818 3 P CB 1.127 32.832 31.700 0.009 0.000 0.969 4 G N 3.635 112.431 108.800 -0.006 0.000 2.784 4 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.204 4 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.204 4 G C 0.257 175.139 174.900 -0.031 0.000 1.300 4 G CA -0.171 44.923 45.100 -0.011 0.000 0.863 4 G HN 0.579 nan 8.290 nan 0.000 0.541 5 I N 1.897 122.438 120.570 -0.049 0.000 3.384 5 I HA -0.114 4.055 4.170 -0.001 0.000 0.354 5 I C 0.992 177.074 176.117 -0.058 0.000 1.101 5 I CA 0.459 61.716 61.300 -0.071 0.000 1.738 5 I CB 0.102 38.074 38.000 -0.047 0.000 1.174 5 I HN 0.153 nan 8.210 nan 0.000 0.442 6 V N 8.191 128.058 119.914 -0.078 0.000 2.455 6 V HA 0.132 4.251 4.120 -0.001 0.000 0.273 6 V C 0.316 176.409 176.094 -0.002 0.000 1.045 6 V CA -0.252 62.032 62.300 -0.027 0.000 0.976 6 V CB 1.146 32.954 31.823 -0.025 0.000 0.993 6 V HN 0.323 nan 8.190 nan 0.000 0.475 7 I N 8.483 129.047 120.570 -0.010 0.000 2.301 7 I HA 0.352 4.521 4.170 -0.001 0.000 0.292 7 I C -2.019 174.024 176.117 -0.123 0.000 1.046 7 I CA -2.265 59.004 61.300 -0.053 0.000 1.282 7 I CB 1.238 39.204 38.000 -0.057 0.000 1.409 7 I HN 0.476 nan 8.210 nan 0.000 0.484 8 P HA 0.016 nan 4.420 nan 0.000 0.258 8 P C -2.365 174.672 177.300 -0.438 0.000 1.172 8 P CA -0.580 62.162 63.100 -0.597 0.000 0.762 8 P CB -0.404 31.026 31.700 -0.450 0.000 0.764 9 P HA -0.071 nan 4.420 nan 0.000 0.269 9 P C 0.914 178.048 177.300 -0.277 0.000 1.209 9 P CA -0.066 62.875 63.100 -0.264 0.000 0.776 9 P CB 0.875 32.465 31.700 -0.184 0.000 0.876 10 Q N 2.455 122.119 119.800 -0.227 0.000 2.103 10 Q HA -0.255 4.084 4.340 -0.001 0.000 0.213 10 Q C 1.520 177.328 176.000 -0.320 0.000 1.008 10 Q CA 2.500 58.144 55.803 -0.265 0.000 0.879 10 Q CB -0.160 28.445 28.738 -0.221 0.000 0.946 10 Q HN 0.555 nan 8.270 nan 0.000 0.413 11 E N -0.262 119.784 120.200 -0.257 0.000 2.401 11 E HA -0.189 4.160 4.350 -0.001 0.000 0.199 11 E C 1.517 177.987 176.600 -0.216 0.000 1.023 11 E CA 0.698 56.957 56.400 -0.235 0.000 0.859 11 E CB -0.277 29.330 29.700 -0.155 0.000 0.780 11 E HN 0.397 nan 8.360 nan 0.000 0.523 12 Q N 0.641 120.295 119.800 -0.243 0.000 2.437 12 Q HA 0.119 4.458 4.340 -0.001 0.000 0.210 12 Q C 1.004 176.891 176.000 -0.188 0.000 0.972 12 Q CA 0.162 55.839 55.803 -0.211 0.000 0.903 12 Q CB -0.295 28.240 28.738 -0.339 0.000 0.967 12 Q HN 0.421 nan 8.270 nan 0.000 0.486 13 I N 2.060 122.482 120.570 -0.247 0.000 2.474 13 I HA -0.013 4.156 4.170 -0.001 0.000 0.287 13 I C 0.314 176.328 176.117 -0.173 0.000 1.048 13 I CA -0.168 60.992 61.300 -0.232 0.000 1.383 13 I CB 0.951 38.743 38.000 -0.347 0.000 1.412 13 I HN 0.051 nan 8.210 nan 0.000 0.531 14 T N 3.053 117.559 114.554 -0.081 0.000 2.926 14 T HA 0.085 4.435 4.350 -0.001 0.000 0.307 14 T C 0.796 175.497 174.700 0.001 0.000 1.059 14 T CA -0.127 61.963 62.100 -0.016 0.000 1.122 14 T CB 1.266 70.160 68.868 0.044 0.000 0.972 14 T HN 0.775 nan 8.240 nan 0.000 0.545 15 Q N 2.028 121.841 119.800 0.021 0.000 1.990 15 Q HA -0.073 4.266 4.340 -0.001 0.000 0.200 15 Q C 0.410 176.432 176.000 0.036 0.000 0.980 15 Q CA 1.266 57.083 55.803 0.024 0.000 0.832 15 Q CB -0.520 28.221 28.738 0.005 0.000 0.897 15 Q HN 0.890 nan 8.270 nan 0.000 0.427 16 H N 0.065 119.194 119.070 0.100 0.000 2.489 16 H HA 0.507 5.062 4.556 -0.002 0.000 0.322 16 H C 0.041 175.450 175.328 0.135 0.000 1.091 16 H CA -0.380 55.742 56.048 0.123 0.000 1.291 16 H CB 1.492 31.306 29.762 0.087 0.000 1.436 16 H HN 0.493 nan 8.280 nan 0.000 0.480 17 G N 1.523 110.533 108.800 0.350 0.000 2.683 17 G HA2 0.238 4.197 3.960 -0.001 0.000 0.260 17 G HA3 0.238 4.197 3.960 -0.001 0.000 0.260 17 G C -0.640 174.345 174.900 0.141 0.000 1.238 17 G CA -0.519 44.736 45.100 0.259 0.000 0.934 17 G HN 0.559 nan 8.290 nan 0.000 0.534 18 S N 1.238 116.974 115.700 0.060 0.000 2.536 18 S HA 0.613 5.082 4.470 -0.001 0.000 0.298 18 S C -2.401 172.176 174.600 -0.038 0.000 1.083 18 S CA -0.843 57.370 58.200 0.022 0.000 0.995 18 S CB 2.571 65.789 63.200 0.030 0.000 1.058 18 S HN 0.580 nan 8.310 nan 0.000 0.488 19 P HA 0.121 nan 4.420 nan 0.000 0.274 19 P C -0.651 176.686 177.300 0.061 0.000 1.246 19 P CA -0.137 62.868 63.100 -0.157 0.000 0.795 19 P CB -0.063 31.442 31.700 -0.324 0.000 1.006 20 Y N -1.506 118.760 120.300 -0.058 0.000 3.414 20 Y HA -0.224 4.325 4.550 -0.001 0.000 0.214 20 Y C 1.571 177.459 175.900 -0.020 0.000 1.153 20 Y CA 0.824 58.913 58.100 -0.018 0.000 1.363 20 Y CB -3.141 35.324 38.460 0.009 0.000 1.370 20 Y HN 0.790 nan 8.280 nan 0.000 0.605 21 G N -0.988 107.769 108.800 -0.070 0.000 2.186 21 G HA2 -0.417 3.543 3.960 -0.001 0.000 0.266 21 G HA3 -0.417 3.543 3.960 -0.001 0.000 0.266 21 G C 0.526 175.328 174.900 -0.164 0.000 0.982 21 G CA 0.277 45.079 45.100 -0.497 0.000 0.670 21 G HN 0.547 nan 8.290 nan 0.000 0.533 22 R N 0.533 121.059 120.500 0.043 0.000 2.870 22 R HA 0.367 4.706 4.340 -0.001 0.000 0.254 22 R C 0.192 176.507 176.300 0.025 0.000 1.392 22 R CA -0.473 55.668 56.100 0.068 0.000 1.322 22 R CB -1.030 29.313 30.300 0.071 0.000 1.205 22 R HN 0.246 nan 8.270 nan 0.000 0.597 23 c N 3.334 121.930 118.600 -0.007 0.000 2.633 23 c HA 0.244 4.813 4.570 -0.001 0.000 0.415 23 c C 1.353 175.448 174.090 0.008 0.000 1.393 23 c CA -0.329 55.997 56.329 -0.005 0.000 1.700 23 c CB -0.630 41.879 42.510 -0.002 0.000 2.541 23 c HN 0.836 nan 8.230 nan 0.000 0.603 24 A N 5.615 128.442 122.820 0.010 0.000 2.582 24 A HA 0.003 4.322 4.320 -0.001 0.000 0.248 24 A C 0.648 178.221 177.584 -0.019 0.000 1.127 24 A CA 0.352 52.389 52.037 -0.000 0.000 0.822 24 A CB 0.096 19.099 19.000 0.006 0.000 1.069 24 A HN 0.919 nan 8.150 nan 0.000 0.522 25 N N 0.385 119.064 118.700 -0.036 0.000 2.518 25 N HA 0.181 4.921 4.740 -0.001 0.000 0.266 25 N C 0.359 175.832 175.510 -0.063 0.000 1.196 25 N CA 0.537 53.548 53.050 -0.064 0.000 0.947 25 N CB 0.699 39.134 38.487 -0.088 0.000 1.098 25 N HN 0.604 nan 8.380 nan 0.000 0.450 26 K N -2.360 117.992 120.400 -0.080 0.000 3.547 26 K HA -0.184 4.135 4.320 -0.001 0.000 0.309 26 K C 0.066 176.644 176.600 -0.036 0.000 1.324 26 K CA 1.306 57.551 56.287 -0.070 0.000 0.988 26 K CB -1.771 30.691 32.500 -0.062 0.000 1.261 26 K HN 0.827 nan 8.250 nan 0.000 0.444 27 T N -1.735 112.802 114.554 -0.028 0.000 2.907 27 T HA 0.725 5.074 4.350 -0.001 0.000 0.290 27 T C -0.654 174.041 174.700 -0.009 0.000 1.066 27 T CA -0.956 61.139 62.100 -0.008 0.000 1.012 27 T CB 2.974 71.843 68.868 0.001 0.000 1.184 27 T HN 0.318 nan 8.240 nan 0.000 0.522 28 R N 0.251 120.753 120.500 0.003 0.000 2.734 28 R HA 0.680 5.020 4.340 -0.001 0.000 0.271 28 R C -1.056 175.264 176.300 0.033 0.000 1.021 28 R CA -0.685 55.419 56.100 0.008 0.000 0.893 28 R CB 1.514 31.802 30.300 -0.020 0.000 1.244 28 R HN 1.018 nan 8.270 nan 0.000 0.464 29 A N 2.211 125.072 122.820 0.068 0.000 2.540 29 A HA 0.243 4.562 4.320 -0.001 0.000 0.239 29 A C -0.218 177.438 177.584 0.121 0.000 1.061 29 A CA -0.261 51.853 52.037 0.128 0.000 0.758 29 A CB 0.030 19.217 19.000 0.312 0.000 0.991 29 A HN 0.533 nan 8.150 nan 0.000 0.502 30 L N 2.691 123.991 121.223 0.129 0.000 2.375 30 L HA 0.590 4.929 4.340 -0.001 0.000 0.271 30 L C 0.884 177.847 176.870 0.155 0.000 1.107 30 L CA 0.556 55.453 54.840 0.095 0.000 0.806 30 L CB 1.418 43.512 42.059 0.059 0.000 1.146 30 L HN 0.883 nan 8.230 nan 0.000 0.447 31 T N 1.428 116.056 114.554 0.123 0.000 2.936 31 T HA 0.394 4.743 4.350 -0.001 0.000 0.282 31 T C 1.126 175.896 174.700 0.116 0.000 1.003 31 T CA -0.294 61.909 62.100 0.171 0.000 1.005 31 T CB 1.228 70.203 68.868 0.179 0.000 1.097 31 T HN 0.395 nan 8.240 nan 0.000 0.532 32 V N 2.088 122.078 119.914 0.127 0.000 2.216 32 V HA -0.063 4.056 4.120 -0.001 0.000 0.243 32 V C 3.171 179.307 176.094 0.070 0.000 1.044 32 V CA 2.542 64.902 62.300 0.099 0.000 0.995 32 V CB -1.563 30.317 31.823 0.095 0.000 0.633 32 V HN 1.105 nan 8.190 nan 0.000 0.446 33 A N -0.772 122.089 122.820 0.069 0.000 2.009 33 A HA -0.330 3.989 4.320 -0.001 0.000 0.222 33 A C 2.094 179.693 177.584 0.025 0.000 1.175 33 A CA 2.446 54.511 52.037 0.046 0.000 0.651 33 A CB -0.569 18.460 19.000 0.048 0.000 0.815 33 A HN 0.725 nan 8.150 nan 0.000 0.459 34 E N -1.282 118.933 120.200 0.024 0.000 2.076 34 E HA -0.079 4.270 4.350 -0.001 0.000 0.190 34 E C 1.981 178.563 176.600 -0.029 0.000 0.979 34 E CA 0.950 57.345 56.400 -0.008 0.000 0.807 34 E CB -0.209 29.485 29.700 -0.010 0.000 0.761 34 E HN 0.540 nan 8.360 nan 0.000 0.454 35 L N 1.526 122.735 121.223 -0.022 0.000 2.056 35 L HA -0.110 4.229 4.340 -0.001 0.000 0.207 35 L C 2.158 179.010 176.870 -0.030 0.000 1.078 35 L CA 1.592 56.397 54.840 -0.058 0.000 0.749 35 L CB -0.230 41.784 42.059 -0.075 0.000 0.901 35 L HN -0.093 nan 8.230 nan 0.000 0.433 36 R N -0.348 120.157 120.500 0.009 0.000 2.094 36 R HA -0.175 4.164 4.340 -0.001 0.000 0.239 36 R C 2.170 178.473 176.300 0.005 0.000 1.137 36 R CA 1.578 57.692 56.100 0.024 0.000 0.943 36 R CB -1.260 29.061 30.300 0.036 0.000 0.850 36 R HN 0.593 nan 8.270 nan 0.000 0.433 37 G N -0.112 108.686 108.800 -0.004 0.000 2.448 37 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.219 37 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.219 37 G C 0.545 175.428 174.900 -0.028 0.000 1.127 37 G CA 0.344 45.436 45.100 -0.013 0.000 0.766 37 G HN 0.267 nan 8.290 nan 0.000 0.552 38 S N 0.133 115.805 115.700 -0.046 0.000 2.411 38 S HA 0.502 4.972 4.470 -0.001 0.000 0.294 38 S C 1.592 176.160 174.600 -0.053 0.000 1.115 38 S CA 0.089 58.251 58.200 -0.063 0.000 1.071 38 S CB 0.994 64.133 63.200 -0.101 0.000 0.967 38 S HN 0.252 nan 8.310 nan 0.000 0.488 39 G N 3.910 112.686 108.800 -0.040 0.000 2.414 39 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.215 39 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.215 39 G C 0.950 175.828 174.900 -0.037 0.000 1.188 39 G CA 0.790 45.874 45.100 -0.027 0.000 0.783 39 G HN 0.696 nan 8.290 nan 0.000 0.537 40 D N -0.133 120.236 120.400 -0.052 0.000 2.191 40 D HA -0.127 4.512 4.640 -0.001 0.000 0.195 40 D C 2.327 178.587 176.300 -0.066 0.000 1.003 40 D CA 0.624 54.586 54.000 -0.063 0.000 0.867 40 D CB -0.150 40.598 40.800 -0.086 0.000 0.926 40 D HN 0.184 nan 8.370 nan 0.000 0.450 41 L N 0.415 121.580 121.223 -0.097 0.000 2.023 41 L HA -0.100 4.239 4.340 -0.001 0.000 0.205 41 L C 2.239 179.047 176.870 -0.103 0.000 1.073 41 L CA 1.598 56.360 54.840 -0.129 0.000 0.745 41 L CB -0.615 41.334 42.059 -0.183 0.000 0.900 41 L HN 0.053 nan 8.230 nan 0.000 0.435 42 Q N -1.037 118.713 119.800 -0.083 0.000 2.096 42 Q HA -0.288 4.051 4.340 -0.001 0.000 0.204 42 Q C 2.090 178.094 176.000 0.007 0.000 0.982 42 Q CA 1.802 57.581 55.803 -0.040 0.000 0.850 42 Q CB -0.140 28.610 28.738 0.020 0.000 0.901 42 Q HN 0.402 nan 8.270 nan 0.000 0.422 43 E N 0.290 120.495 120.200 0.008 0.000 2.051 43 E HA -0.220 4.129 4.350 -0.001 0.000 0.192 43 E C 1.628 178.242 176.600 0.023 0.000 0.991 43 E CA 1.261 57.675 56.400 0.024 0.000 0.799 43 E CB -0.410 29.292 29.700 0.003 0.000 0.748 43 E HN 0.432 nan 8.360 nan 0.000 0.449 44 Y N 0.711 120.933 120.300 -0.130 0.000 2.081 44 Y HA -0.253 4.297 4.550 -0.001 0.000 0.280 44 Y C 1.918 177.742 175.900 -0.126 0.000 1.163 44 Y CA 2.130 60.132 58.100 -0.163 0.000 1.135 44 Y CB -0.365 37.964 38.460 -0.218 0.000 0.970 44 Y HN 0.060 nan 8.280 nan 0.000 0.498 45 L N 0.438 121.571 121.223 -0.150 0.000 1.955 45 L HA -0.283 4.056 4.340 -0.001 0.000 0.213 45 L C 2.823 179.656 176.870 -0.062 0.000 1.072 45 L CA 2.191 56.880 54.840 -0.252 0.000 0.755 45 L CB -0.898 40.904 42.059 -0.429 0.000 0.888 45 L HN 0.261 nan 8.230 nan 0.000 0.432 46 R N -0.387 120.161 120.500 0.080 0.000 2.117 46 R HA -0.261 4.078 4.340 -0.001 0.000 0.243 46 R C 2.177 178.496 176.300 0.031 0.000 1.143 46 R CA 1.928 58.088 56.100 0.099 0.000 0.968 46 R CB -0.974 29.391 30.300 0.109 0.000 0.863 46 R HN 0.460 nan 8.270 nan 0.000 0.444 47 H N 0.383 119.387 119.070 -0.110 0.000 2.562 47 H HA 0.054 4.609 4.556 -0.001 0.000 0.272 47 H C 0.678 175.885 175.328 -0.201 0.000 1.019 47 H CA 1.063 57.028 56.048 -0.139 0.000 1.160 47 H CB 0.599 30.276 29.762 -0.140 0.000 1.334 47 H HN 0.223 nan 8.280 nan 0.000 0.611 48 V N -0.092 119.752 119.914 -0.117 0.000 3.363 48 V HA 0.067 4.186 4.120 -0.001 0.000 0.270 48 V C 0.045 176.101 176.094 -0.064 0.000 1.667 48 V CA 0.243 62.450 62.300 -0.156 0.000 1.034 48 V CB 0.708 32.327 31.823 -0.341 0.000 0.857 48 V HN 0.254 nan 8.190 nan 0.000 0.410 49 T N 4.492 119.047 114.554 0.002 0.000 2.761 49 T HA 0.437 4.787 4.350 -0.001 0.000 0.296 49 T C 0.108 174.863 174.700 0.092 0.000 0.934 49 T CA -0.190 61.988 62.100 0.130 0.000 1.091 49 T CB 0.565 69.577 68.868 0.241 0.000 0.896 49 T HN 0.235 nan 8.240 nan 0.000 0.515 50 R N 1.893 122.460 120.500 0.111 0.000 2.719 50 R HA 0.749 5.088 4.340 -0.001 0.000 0.233 50 R C 1.225 177.548 176.300 0.038 0.000 1.257 50 R CA -0.525 55.594 56.100 0.032 0.000 1.109 50 R CB -0.502 29.809 30.300 0.019 0.000 1.447 50 R HN 0.848 nan 8.270 nan 0.000 0.537 51 G N 0.224 108.988 108.800 -0.060 0.000 2.595 51 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.382 51 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.382 51 G C -0.542 174.322 174.900 -0.059 0.000 1.327 51 G CA 0.412 45.449 45.100 -0.104 0.000 0.916 51 G HN 0.704 nan 8.290 nan 0.000 0.547 52 W N 1.342 122.704 121.300 0.103 0.000 2.666 52 W HA 0.510 5.168 4.660 -0.003 0.000 0.445 52 W C 0.833 177.598 176.519 0.410 0.000 0.693 52 W CA -0.225 57.271 57.345 0.252 0.000 2.192 52 W CB 0.061 29.573 29.460 0.087 0.000 1.086 52 W HN 0.463 nan 8.180 nan 0.000 0.747 53 S N 1.297 117.245 115.700 0.412 0.000 2.565 53 S HA 0.534 5.003 4.470 -0.001 0.000 0.274 53 S C -0.059 174.542 174.600 0.001 0.000 1.309 53 S CA -0.317 57.955 58.200 0.120 0.000 1.043 53 S CB 1.352 64.614 63.200 0.103 0.000 0.939 53 S HN 0.054 nan 8.310 nan 0.000 0.504 54 I N 2.035 122.432 120.570 -0.289 0.000 2.689 54 I HA 0.569 4.739 4.170 -0.001 0.000 0.299 54 I C -1.236 174.648 176.117 -0.388 0.000 1.059 54 I CA -0.694 60.485 61.300 -0.202 0.000 1.055 54 I CB 1.708 39.555 38.000 -0.254 0.000 1.243 54 I HN 0.461 nan 8.210 nan 0.000 0.425 55 F N 2.068 121.987 119.950 -0.051 0.000 2.611 55 F HA 0.732 5.258 4.527 -0.002 0.000 0.324 55 F C 0.332 176.035 175.800 -0.162 0.000 1.061 55 F CA -0.918 56.946 58.000 -0.227 0.000 0.954 55 F CB 1.538 40.159 39.000 -0.631 0.000 1.301 55 F HN 0.359 nan 8.300 nan 0.000 0.482 56 A N 2.119 124.904 122.820 -0.058 0.000 2.331 56 A HA 0.790 5.110 4.320 -0.001 0.000 0.283 56 A C -0.954 176.638 177.584 0.015 0.000 1.142 56 A CA -0.359 51.660 52.037 -0.030 0.000 0.812 56 A CB 0.298 19.220 19.000 -0.131 0.000 1.074 56 A HN 0.725 nan 8.150 nan 0.000 0.497 57 L N 1.259 122.556 121.223 0.123 0.000 2.354 57 L HA 0.288 4.627 4.340 -0.001 0.000 0.264 57 L C 0.929 177.957 176.870 0.263 0.000 1.008 57 L CA -0.733 54.218 54.840 0.185 0.000 0.819 57 L CB 1.659 43.835 42.059 0.194 0.000 1.339 57 L HN 0.976 nan 8.230 nan 0.000 0.420 58 Y N 2.069 122.507 120.300 0.231 0.000 2.102 58 Y HA -0.305 4.244 4.550 -0.001 0.000 0.280 58 Y C 1.633 177.673 175.900 0.233 0.000 1.178 58 Y CA 2.415 60.712 58.100 0.329 0.000 1.146 58 Y CB 0.069 38.659 38.460 0.216 0.000 0.968 58 Y HN 0.744 nan 8.280 nan 0.000 0.504 59 D N -1.158 119.186 120.400 -0.092 0.000 2.402 59 D HA 0.360 4.999 4.640 -0.001 0.000 0.216 59 D C 0.851 177.134 176.300 -0.029 0.000 1.128 59 D CA 0.793 54.688 54.000 -0.174 0.000 0.833 59 D CB 0.321 41.087 40.800 -0.056 0.000 0.971 59 D HN 0.426 nan 8.370 nan 0.000 0.503 60 G N -0.207 108.620 108.800 0.044 0.000 2.500 60 G HA2 0.485 4.444 3.960 -0.001 0.000 0.299 60 G HA3 0.485 4.444 3.960 -0.001 0.000 0.299 60 G C -1.377 173.586 174.900 0.105 0.000 1.242 60 G CA -0.352 44.788 45.100 0.066 0.000 0.859 60 G HN 0.181 nan 8.290 nan 0.000 0.481 61 T N -2.272 112.350 114.554 0.114 0.000 2.907 61 T HA 0.619 4.968 4.350 -0.001 0.000 0.292 61 T C -1.687 173.159 174.700 0.242 0.000 1.043 61 T CA -0.520 61.664 62.100 0.140 0.000 1.003 61 T CB 2.459 71.360 68.868 0.056 0.000 1.084 61 T HN 0.914 nan 8.240 nan 0.000 0.483 62 Y N 2.243 122.631 120.300 0.146 0.000 2.526 62 Y HA 0.545 5.094 4.550 -0.001 0.000 0.328 62 Y C -1.538 174.503 175.900 0.236 0.000 0.995 62 Y CA -1.634 56.593 58.100 0.211 0.000 1.304 62 Y CB 0.321 38.984 38.460 0.340 0.000 1.096 62 Y HN 0.609 nan 8.280 nan 0.000 0.499 63 L N 6.411 127.484 121.223 -0.250 0.000 2.325 63 L HA 0.641 4.981 4.340 -0.001 0.000 0.284 63 L C 0.797 177.423 176.870 -0.406 0.000 1.089 63 L CA 0.303 54.943 54.840 -0.333 0.000 0.836 63 L CB 0.299 42.111 42.059 -0.413 0.000 1.184 63 L HN 0.735 nan 8.230 nan 0.000 0.444 64 G N 0.660 109.369 108.800 -0.150 0.000 3.107 64 G HA2 0.700 4.660 3.960 -0.001 0.000 0.232 64 G HA3 0.700 4.660 3.960 -0.001 0.000 0.232 64 G C 0.313 175.298 174.900 0.142 0.000 1.339 64 G CA -0.324 44.715 45.100 -0.101 0.000 1.033 64 G HN 0.911 nan 8.290 nan 0.000 0.567 65 G N -0.242 108.615 108.800 0.096 0.000 2.634 65 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.309 65 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.309 65 G C 1.093 175.926 174.900 -0.113 0.000 1.265 65 G CA 0.873 45.976 45.100 0.006 0.000 0.998 65 G HN 0.664 nan 8.290 nan 0.000 0.551 66 E N -0.206 119.774 120.200 -0.367 0.000 2.219 66 E HA -0.125 4.224 4.350 -0.001 0.000 0.198 66 E C 2.119 178.458 176.600 -0.435 0.000 0.998 66 E CA 1.835 57.781 56.400 -0.756 0.000 0.818 66 E CB -0.281 28.227 29.700 -1.988 0.000 0.741 66 E HN 0.679 nan 8.360 nan 0.000 0.477 67 Y N -0.047 120.222 120.300 -0.050 0.000 2.571 67 Y HA -0.032 4.517 4.550 -0.001 0.000 0.294 67 Y C 1.990 177.910 175.900 0.032 0.000 1.141 67 Y CA 0.772 58.978 58.100 0.177 0.000 1.308 67 Y CB 0.146 38.722 38.460 0.195 0.000 1.002 67 Y HN 0.208 nan 8.280 nan 0.000 0.551 68 G N -0.699 108.153 108.800 0.087 0.000 4.240 68 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.254 68 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.254 68 G C 0.765 175.664 174.900 -0.002 0.000 1.712 68 G CA -0.192 44.928 45.100 0.032 0.000 1.374 68 G HN 0.866 nan 8.290 nan 0.000 0.631 69 G N -0.854 107.919 108.800 -0.045 0.000 4.445 69 G HA2 0.515 4.474 3.960 -0.001 0.000 0.228 69 G HA3 0.515 4.474 3.960 -0.001 0.000 0.228 69 G C -0.330 174.521 174.900 -0.082 0.000 2.381 69 G CA 0.556 45.586 45.100 -0.117 0.000 0.984 69 G HN 1.407 nan 8.290 nan 0.000 0.427 70 V N 1.629 121.462 119.914 -0.135 0.000 2.614 70 V HA 0.383 4.502 4.120 -0.001 0.000 0.291 70 V C 0.731 176.849 176.094 0.040 0.000 1.049 70 V CA -0.115 62.175 62.300 -0.017 0.000 1.038 70 V CB 1.590 33.422 31.823 0.014 0.000 0.980 70 V HN 0.352 nan 8.190 nan 0.000 0.481 71 I N 5.058 125.710 120.570 0.136 0.000 2.361 71 I HA 0.283 4.452 4.170 -0.001 0.000 0.282 71 I C 0.391 176.578 176.117 0.116 0.000 1.075 71 I CA -0.282 61.135 61.300 0.195 0.000 1.205 71 I CB 0.419 38.538 38.000 0.199 0.000 1.406 71 I HN 0.592 nan 8.210 nan 0.000 0.481 72 K N 4.458 124.915 120.400 0.094 0.000 2.276 72 K HA 0.171 4.491 4.320 -0.001 0.000 0.283 72 K C 0.018 176.656 176.600 0.063 0.000 1.044 72 K CA -0.616 55.706 56.287 0.059 0.000 0.944 72 K CB 1.089 33.606 32.500 0.028 0.000 1.012 72 K HN 0.385 nan 8.250 nan 0.000 0.472 73 D N 0.631 121.060 120.400 0.048 0.000 2.278 73 D HA 0.161 4.800 4.640 -0.001 0.000 0.240 73 D C 0.630 176.946 176.300 0.026 0.000 1.347 73 D CA 0.709 54.733 54.000 0.040 0.000 0.945 73 D CB 0.885 41.703 40.800 0.029 0.000 1.175 73 D HN 0.730 nan 8.370 nan 0.000 0.519 74 G N -1.760 107.046 108.800 0.010 0.000 2.450 74 G HA2 0.368 4.327 3.960 -0.001 0.000 0.273 74 G HA3 0.368 4.327 3.960 -0.001 0.000 0.273 74 G C -1.383 173.493 174.900 -0.040 0.000 1.221 74 G CA -0.197 44.897 45.100 -0.011 0.000 0.900 74 G HN 0.504 nan 8.290 nan 0.000 0.483 75 T N 1.842 116.352 114.554 -0.073 0.000 2.893 75 T HA 0.712 5.062 4.350 -0.001 0.000 0.291 75 T C -2.734 171.830 174.700 -0.227 0.000 1.028 75 T CA -1.448 60.580 62.100 -0.119 0.000 0.995 75 T CB 2.051 70.861 68.868 -0.096 0.000 1.051 75 T HN 0.408 nan 8.240 nan 0.000 0.470 76 P HA 0.189 nan 4.420 nan 0.000 0.263 76 P C 0.893 177.856 177.300 -0.560 0.000 1.195 76 P CA 0.775 63.476 63.100 -0.665 0.000 0.762 76 P CB 0.373 31.774 31.700 -0.498 0.000 0.799 77 G N 3.380 111.721 108.800 -0.764 0.000 2.220 77 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.269 77 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.269 77 G C 1.205 175.770 174.900 -0.559 0.000 0.977 77 G CA 0.495 44.848 45.100 -1.246 0.000 0.634 77 G HN 0.706 nan 8.290 nan 0.000 0.539 78 G N 0.556 109.208 108.800 -0.247 0.000 2.422 78 G HA2 0.220 4.179 3.960 -0.001 0.000 0.218 78 G HA3 0.220 4.179 3.960 -0.001 0.000 0.218 78 G C 1.840 176.763 174.900 0.038 0.000 1.146 78 G CA 2.093 47.140 45.100 -0.088 0.000 0.769 78 G HN 1.596 nan 8.290 nan 0.000 0.547 79 A N 0.101 123.004 122.820 0.138 0.000 2.206 79 A HA 0.324 4.643 4.320 -0.001 0.000 0.211 79 A C 1.644 179.392 177.584 0.275 0.000 1.158 79 A CA 0.297 52.442 52.037 0.179 0.000 0.761 79 A CB -0.428 18.666 19.000 0.156 0.000 0.801 79 A HN 0.236 nan 8.150 nan 0.000 0.473 80 F N 0.297 120.232 119.950 -0.024 0.000 2.722 80 F HA -0.069 4.458 4.527 -0.001 0.000 0.298 80 F C 1.818 177.611 175.800 -0.013 0.000 1.175 80 F CA 0.147 58.145 58.000 -0.004 0.000 1.462 80 F CB -0.511 38.503 39.000 0.022 0.000 1.111 80 F HN 0.283 nan 8.300 nan 0.000 0.592 81 D N 0.207 120.698 120.400 0.151 0.000 2.144 81 D HA -0.117 4.522 4.640 -0.001 0.000 0.199 81 D C 1.267 177.564 176.300 -0.004 0.000 0.984 81 D CA 0.828 54.862 54.000 0.056 0.000 0.834 81 D CB 0.092 40.908 40.800 0.026 0.000 0.955 81 D HN 0.022 nan 8.370 nan 0.000 0.465 82 L N 0.460 121.662 121.223 -0.035 0.000 2.464 82 L HA 0.073 4.412 4.340 -0.001 0.000 0.224 82 L C 1.911 178.688 176.870 -0.156 0.000 1.219 82 L CA 0.604 55.378 54.840 -0.109 0.000 0.831 82 L CB 0.085 42.058 42.059 -0.143 0.000 1.284 82 L HN -0.216 nan 8.230 nan 0.000 0.522 83 K N -1.240 119.035 120.400 -0.207 0.000 2.314 83 K HA 0.147 4.466 4.320 -0.001 0.000 0.198 83 K C -0.308 176.152 176.600 -0.233 0.000 1.045 83 K CA 0.610 56.756 56.287 -0.235 0.000 0.988 83 K CB 0.188 32.558 32.500 -0.218 0.000 0.783 83 K HN 0.556 nan 8.250 nan 0.000 0.484 84 T N 1.109 115.520 114.554 -0.240 0.000 3.011 84 T HA 0.212 4.561 4.350 -0.001 0.000 0.303 84 T C -0.929 173.643 174.700 -0.214 0.000 0.997 84 T CA -0.649 61.347 62.100 -0.174 0.000 1.007 84 T CB 2.192 71.031 68.868 -0.048 0.000 1.017 84 T HN -0.145 nan 8.240 nan 0.000 0.443 85 T N 3.257 117.686 114.554 -0.209 0.000 2.824 85 T HA 0.587 4.936 4.350 -0.001 0.000 0.280 85 T C -0.463 174.161 174.700 -0.127 0.000 0.995 85 T CA -0.530 61.424 62.100 -0.243 0.000 1.009 85 T CB 0.389 69.037 68.868 -0.367 0.000 0.955 85 T HN 0.276 nan 8.240 nan 0.000 0.452 86 F N 1.833 121.792 119.950 0.015 0.000 2.438 86 F HA 0.369 4.895 4.527 -0.002 0.000 0.356 86 F C 0.603 176.381 175.800 -0.036 0.000 1.099 86 F CA -1.342 56.645 58.000 -0.023 0.000 1.185 86 F CB 0.102 39.050 39.000 -0.088 0.000 1.115 86 F HN 0.466 nan 8.300 nan 0.000 0.526 87 c N 5.343 124.048 118.600 0.175 0.000 2.417 87 c HA 0.656 5.225 4.570 -0.001 0.000 0.324 87 c C 0.079 174.182 174.090 0.022 0.000 1.240 87 c CA -0.924 55.449 56.329 0.073 0.000 1.632 87 c CB 1.086 43.625 42.510 0.050 0.000 2.241 87 c HN 0.625 nan 8.230 nan 0.000 0.499 88 I N 2.809 123.378 120.570 -0.001 0.000 2.607 88 I HA 0.501 4.670 4.170 -0.001 0.000 0.305 88 I C -0.014 176.093 176.117 -0.018 0.000 0.995 88 I CA -0.577 60.695 61.300 -0.047 0.000 1.148 88 I CB 1.101 39.058 38.000 -0.072 0.000 1.323 88 I HN 0.615 nan 8.210 nan 0.000 0.461 89 M N 4.358 123.944 119.600 -0.024 0.000 2.342 89 M HA 0.244 4.723 4.480 -0.001 0.000 0.332 89 M C 0.975 177.342 176.300 0.111 0.000 1.166 89 M CA -0.325 54.991 55.300 0.026 0.000 1.086 89 M CB 1.320 33.931 32.600 0.018 0.000 1.541 89 M HN 0.748 nan 8.290 nan 0.000 0.462 90 T N -3.059 111.577 114.554 0.137 0.000 3.037 90 T HA 0.071 4.420 4.350 -0.001 0.000 0.252 90 T C 0.616 175.498 174.700 0.304 0.000 1.073 90 T CA 0.125 62.363 62.100 0.229 0.000 1.091 90 T CB -0.312 68.607 68.868 0.085 0.000 0.935 90 T HN 0.676 nan 8.240 nan 0.000 0.488 91 T N 2.629 117.330 114.554 0.246 0.000 2.733 91 T HA 0.502 4.851 4.350 -0.001 0.000 0.294 91 T C -0.477 174.346 174.700 0.205 0.000 0.956 91 T CA -0.674 61.590 62.100 0.274 0.000 0.987 91 T CB 1.567 70.560 68.868 0.207 0.000 0.920 91 T HN 0.179 nan 8.240 nan 0.000 0.470 92 R N 2.827 123.413 120.500 0.144 0.000 2.393 92 R HA 0.284 4.623 4.340 -0.001 0.000 0.315 92 R C -0.722 175.590 176.300 0.020 0.000 0.952 92 R CA -0.795 55.381 56.100 0.127 0.000 0.842 92 R CB 0.581 31.049 30.300 0.281 0.000 1.163 92 R HN 0.404 nan 8.270 nan 0.000 0.450 93 N N 2.102 120.820 118.700 0.030 0.000 2.971 93 N HA 0.002 4.741 4.740 -0.001 0.000 0.294 93 N C 0.532 176.047 175.510 0.009 0.000 1.210 93 N CA 0.302 53.356 53.050 0.007 0.000 1.157 93 N CB 0.756 39.252 38.487 0.016 0.000 1.450 93 N HN 0.537 nan 8.380 nan 0.000 0.527 94 T N 0.683 115.238 114.554 0.001 0.000 2.774 94 T HA -0.236 4.113 4.350 -0.001 0.000 0.264 94 T C 1.302 176.014 174.700 0.019 0.000 1.037 94 T CA 1.587 63.700 62.100 0.021 0.000 1.152 94 T CB -0.573 68.315 68.868 0.034 0.000 0.842 94 T HN 0.725 nan 8.240 nan 0.000 0.483 95 G N 1.516 110.322 108.800 0.011 0.000 2.295 95 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.287 95 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.287 95 G C -0.137 174.773 174.900 0.015 0.000 1.055 95 G CA 0.466 45.573 45.100 0.013 0.000 0.922 95 G HN 0.566 nan 8.290 nan 0.000 0.503 96 Q N -0.573 119.237 119.800 0.016 0.000 2.699 96 Q HA 0.617 4.956 4.340 -0.001 0.000 0.240 96 Q C -2.072 173.944 176.000 0.027 0.000 1.033 96 Q CA -1.527 54.288 55.803 0.019 0.000 0.938 96 Q CB 1.713 30.458 28.738 0.012 0.000 1.312 96 Q HN 0.327 nan 8.270 nan 0.000 0.507 97 P HA 0.243 nan 4.420 nan 0.000 0.286 97 P C -1.639 175.694 177.300 0.055 0.000 1.261 97 P CA -0.283 62.838 63.100 0.036 0.000 0.821 97 P CB 1.050 32.763 31.700 0.021 0.000 1.013 98 A N 2.666 125.523 122.820 0.061 0.000 2.797 98 A HA 0.441 4.760 4.320 -0.001 0.000 0.296 98 A C 0.583 178.198 177.584 0.051 0.000 1.580 98 A CA 0.003 52.097 52.037 0.094 0.000 1.277 98 A CB -1.266 17.810 19.000 0.126 0.000 1.101 98 A HN 0.580 nan 8.150 nan 0.000 0.562 99 T N -0.720 113.848 114.554 0.023 0.000 2.863 99 T HA 0.434 4.783 4.350 -0.001 0.000 0.285 99 T C -0.561 174.045 174.700 -0.157 0.000 1.009 99 T CA -0.648 61.382 62.100 -0.118 0.000 0.989 99 T CB 1.538 70.249 68.868 -0.261 0.000 1.004 99 T HN 0.408 nan 8.240 nan 0.000 0.455 100 D N 1.881 122.198 120.400 -0.139 0.000 2.441 100 D HA 0.024 4.663 4.640 -0.001 0.000 0.243 100 D C 0.055 176.224 176.300 -0.218 0.000 1.257 100 D CA -0.183 53.784 54.000 -0.055 0.000 1.027 100 D CB -0.108 40.740 40.800 0.079 0.000 1.084 100 D HN 0.445 nan 8.370 nan 0.000 0.514 101 H N 3.179 122.165 119.070 -0.140 0.000 2.646 101 H HA 0.195 4.750 4.556 -0.001 0.000 0.325 101 H C -0.380 174.773 175.328 -0.293 0.000 1.075 101 H CA -0.272 55.589 56.048 -0.312 0.000 1.421 101 H CB 0.575 30.214 29.762 -0.205 0.000 1.461 101 H HN 0.444 nan 8.280 nan 0.000 0.525 102 Y N 0.707 120.765 120.300 -0.403 0.000 2.536 102 Y HA 0.506 5.055 4.550 -0.001 0.000 0.347 102 Y C -1.767 173.804 175.900 -0.548 0.000 1.000 102 Y CA -1.779 56.024 58.100 -0.495 0.000 1.051 102 Y CB 0.769 38.682 38.460 -0.912 0.000 1.259 102 Y HN 0.284 nan 8.280 nan 0.000 0.468 103 Y N 0.754 121.088 120.300 0.057 0.000 2.329 103 Y HA 0.587 5.136 4.550 -0.001 0.000 0.328 103 Y C -0.116 175.817 175.900 0.056 0.000 0.992 103 Y CA -1.047 57.079 58.100 0.043 0.000 1.151 103 Y CB 2.015 40.453 38.460 -0.036 0.000 1.150 103 Y HN 0.734 nan 8.280 nan 0.000 0.450 104 S N 1.221 117.026 115.700 0.176 0.000 2.669 104 S HA 0.144 4.613 4.470 -0.001 0.000 0.270 104 S C 0.728 175.391 174.600 0.106 0.000 1.225 104 S CA -0.566 57.701 58.200 0.113 0.000 0.991 104 S CB 0.485 63.731 63.200 0.077 0.000 0.987 104 S HN 0.876 nan 8.310 nan 0.000 0.552 105 N N -0.927 117.823 118.700 0.082 0.000 2.690 105 N HA -0.189 4.550 4.740 -0.001 0.000 0.249 105 N C 0.053 175.627 175.510 0.107 0.000 1.125 105 N CA 0.806 53.905 53.050 0.082 0.000 0.794 105 N CB -1.378 37.149 38.487 0.068 0.000 1.152 105 N HN 0.548 nan 8.380 nan 0.000 0.571 106 V N -3.541 116.454 119.914 0.136 0.000 3.319 106 V HA 0.639 4.758 4.120 -0.001 0.000 0.303 106 V C 0.788 177.028 176.094 0.244 0.000 1.094 106 V CA 0.222 62.638 62.300 0.193 0.000 1.106 106 V CB 1.663 33.612 31.823 0.210 0.000 1.099 106 V HN 0.140 nan 8.190 nan 0.000 0.476 107 T N 1.776 116.493 114.554 0.272 0.000 2.921 107 T HA 0.730 5.079 4.350 -0.001 0.000 0.297 107 T C -0.196 174.575 174.700 0.118 0.000 1.013 107 T CA 0.181 62.398 62.100 0.194 0.000 0.990 107 T CB 1.400 70.320 68.868 0.087 0.000 1.023 107 T HN 1.327 nan 8.240 nan 0.000 0.447 108 A N 3.120 125.924 122.820 -0.027 0.000 2.409 108 A HA 0.741 5.060 4.320 -0.001 0.000 0.262 108 A C 0.487 177.975 177.584 -0.161 0.000 1.113 108 A CA -0.228 51.497 52.037 -0.520 0.000 0.790 108 A CB -0.093 18.578 19.000 -0.548 0.000 1.046 108 A HN 0.883 nan 8.150 nan 0.000 0.496 109 T N -0.021 114.398 114.554 -0.226 0.000 2.754 109 T HA 0.649 4.998 4.350 -0.001 0.000 0.296 109 T C -0.574 174.101 174.700 -0.042 0.000 1.205 109 T CA -1.217 60.877 62.100 -0.009 0.000 1.009 109 T CB 0.671 69.522 68.868 -0.028 0.000 1.368 109 T HN 0.760 nan 8.240 nan 0.000 0.509 110 R N 0.685 121.222 120.500 0.062 0.000 2.533 110 R HA -0.133 4.206 4.340 -0.001 0.000 0.280 110 R C -0.710 175.641 176.300 0.084 0.000 0.989 110 R CA -0.010 56.141 56.100 0.085 0.000 0.864 110 R CB -1.647 28.713 30.300 0.099 0.000 2.274 110 R HN 0.475 nan 8.270 nan 0.000 0.522 111 L N 3.215 124.428 121.223 -0.018 0.000 2.375 111 L HA 0.554 4.894 4.340 -0.001 0.000 0.271 111 L C 0.485 177.324 176.870 -0.051 0.000 1.107 111 L CA -0.556 54.225 54.840 -0.098 0.000 0.806 111 L CB 0.813 42.687 42.059 -0.309 0.000 1.146 111 L HN 0.397 nan 8.230 nan 0.000 0.447 112 L N 2.332 123.499 121.223 -0.094 0.000 2.386 112 L HA 0.732 5.072 4.340 -0.001 0.000 0.271 112 L C -0.559 176.205 176.870 -0.177 0.000 0.993 112 L CA 0.028 54.750 54.840 -0.197 0.000 0.819 112 L CB 2.003 43.773 42.059 -0.483 0.000 1.294 112 L HN 0.841 nan 8.230 nan 0.000 0.414 113 S N 1.770 117.377 115.700 -0.154 0.000 2.564 113 S HA 0.928 5.397 4.470 -0.001 0.000 0.274 113 S C -1.095 173.435 174.600 -0.116 0.000 1.124 113 S CA -0.380 57.746 58.200 -0.123 0.000 0.869 113 S CB 1.897 65.045 63.200 -0.087 0.000 1.105 113 S HN 0.808 nan 8.310 nan 0.000 0.472 114 S N 0.254 115.890 115.700 -0.107 0.000 2.537 114 S HA 0.626 5.095 4.470 -0.001 0.000 0.270 114 S C -0.546 173.990 174.600 -0.106 0.000 1.142 114 S CA -0.909 57.228 58.200 -0.105 0.000 0.870 114 S CB 0.879 64.003 63.200 -0.127 0.000 1.112 114 S HN 0.825 nan 8.310 nan 0.000 0.466 115 T N 3.321 117.813 114.554 -0.103 0.000 2.933 115 T HA 0.157 4.506 4.350 -0.001 0.000 0.306 115 T C 1.116 175.677 174.700 -0.232 0.000 1.045 115 T CA 0.531 62.553 62.100 -0.129 0.000 1.143 115 T CB -0.334 68.471 68.868 -0.106 0.000 1.003 115 T HN 0.818 nan 8.240 nan 0.000 0.540 116 N N 0.425 118.890 118.700 -0.392 0.000 2.653 116 N HA -0.215 4.524 4.740 -0.001 0.000 0.248 116 N C 0.232 175.299 175.510 -0.738 0.000 1.154 116 N CA 1.324 53.885 53.050 -0.816 0.000 0.780 116 N CB -0.376 37.779 38.487 -0.553 0.000 1.155 116 N HN 0.640 nan 8.380 nan 0.000 0.570 117 S N -1.305 114.189 115.700 -0.345 0.000 3.137 117 S HA 0.579 5.048 4.470 -0.001 0.000 0.292 117 S C -0.084 174.491 174.600 -0.043 0.000 1.041 117 S CA -0.536 57.565 58.200 -0.164 0.000 0.956 117 S CB 1.229 64.327 63.200 -0.170 0.000 1.360 117 S HN 0.359 nan 8.310 nan 0.000 0.690 118 R N 0.361 120.766 120.500 -0.157 0.000 2.583 118 R HA 0.624 4.963 4.340 -0.001 0.000 0.268 118 R C -0.994 175.196 176.300 -0.184 0.000 1.101 118 R CA -0.566 55.409 56.100 -0.208 0.000 1.180 118 R CB 0.048 30.135 30.300 -0.355 0.000 1.128 118 R HN 0.407 nan 8.270 nan 0.000 0.568 119 L N 0.873 121.991 121.223 -0.176 0.000 2.325 119 L HA 0.448 4.787 4.340 -0.001 0.000 0.281 119 L C -1.469 175.366 176.870 -0.058 0.000 1.004 119 L CA -0.186 54.590 54.840 -0.108 0.000 0.823 119 L CB 1.321 43.345 42.059 -0.058 0.000 1.236 119 L HN 0.816 nan 8.230 nan 0.000 0.415 120 c N 3.293 121.868 118.600 -0.041 0.000 2.913 120 c HA 1.028 5.597 4.570 -0.001 0.000 0.322 120 c C 0.027 174.175 174.090 0.096 0.000 1.292 120 c CA -0.534 55.844 56.329 0.082 0.000 1.649 120 c CB 1.249 43.875 42.510 0.193 0.000 2.139 120 c HN 1.075 nan 8.230 nan 0.000 0.475 121 A N 0.221 123.100 122.820 0.097 0.000 2.549 121 A HA 0.763 5.082 4.320 -0.001 0.000 0.297 121 A C -1.476 175.955 177.584 -0.254 0.000 1.061 121 A CA -0.320 51.643 52.037 -0.124 0.000 0.690 121 A CB 0.971 19.730 19.000 -0.403 0.000 1.287 121 A HN 0.845 nan 8.150 nan 0.000 0.402 122 V N 1.852 121.527 119.914 -0.399 0.000 2.318 122 V HA 0.345 4.465 4.120 -0.001 0.000 0.271 122 V C -0.868 174.956 176.094 -0.449 0.000 1.030 122 V CA -0.086 61.857 62.300 -0.595 0.000 0.844 122 V CB -0.174 31.215 31.823 -0.723 0.000 1.015 122 V HN 0.623 nan 8.190 nan 0.000 0.460 123 F N 4.831 124.604 119.950 -0.295 0.000 2.444 123 F HA 0.438 4.964 4.527 -0.001 0.000 0.360 123 F C 0.672 176.371 175.800 -0.168 0.000 1.106 123 F CA -0.139 57.766 58.000 -0.159 0.000 1.170 123 F CB 1.242 40.174 39.000 -0.113 0.000 1.113 123 F HN 0.468 nan 8.300 nan 0.000 0.521 124 V N 2.517 122.454 119.914 0.039 0.000 3.463 124 V HA 0.712 4.831 4.120 -0.001 0.000 0.302 124 V C -0.434 175.704 176.094 0.074 0.000 1.097 124 V CA -0.951 61.360 62.300 0.019 0.000 1.003 124 V CB 1.937 33.758 31.823 -0.004 0.000 1.229 124 V HN 0.813 nan 8.190 nan 0.000 0.444 125 R N 0.078 120.612 120.500 0.057 0.000 3.008 125 R HA 0.354 4.693 4.340 -0.001 0.000 0.284 125 R C -0.420 175.910 176.300 0.050 0.000 1.187 125 R CA 0.494 56.633 56.100 0.066 0.000 1.139 125 R CB 1.063 31.412 30.300 0.082 0.000 1.273 125 R HN 1.274 nan 8.270 nan 0.000 0.410 126 S N 2.065 117.790 115.700 0.042 0.000 3.672 126 S HA -0.203 4.267 4.470 -0.001 0.000 0.319 126 S C 1.026 175.645 174.600 0.032 0.000 1.151 126 S CA 1.646 59.867 58.200 0.035 0.000 0.911 126 S CB -1.423 61.799 63.200 0.037 0.000 0.939 126 S HN 1.386 nan 8.310 nan 0.000 0.524 127 G N -0.462 108.355 108.800 0.029 0.000 2.458 127 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.237 127 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.237 127 G C -0.107 174.809 174.900 0.027 0.000 1.113 127 G CA 0.521 45.635 45.100 0.024 0.000 0.655 127 G HN 0.620 nan 8.290 nan 0.000 0.513 128 Q N 1.874 121.695 119.800 0.036 0.000 2.327 128 Q HA 0.476 4.815 4.340 -0.001 0.000 0.254 128 Q C -2.031 173.989 176.000 0.034 0.000 0.952 128 Q CA -1.825 54.004 55.803 0.044 0.000 0.884 128 Q CB 0.567 29.337 28.738 0.053 0.000 1.224 128 Q HN 0.290 nan 8.270 nan 0.000 0.422 129 P HA 0.006 nan 4.420 nan 0.000 0.272 129 P C 0.103 177.400 177.300 -0.004 0.000 1.248 129 P CA 0.132 63.206 63.100 -0.044 0.000 0.799 129 P CB 0.700 32.432 31.700 0.054 0.000 0.997 130 V N -1.426 118.446 119.914 -0.070 0.000 3.163 130 V HA 0.249 4.368 4.120 -0.001 0.000 0.217 130 V C 0.110 176.128 176.094 -0.126 0.000 1.540 130 V CA 0.442 62.740 62.300 -0.003 0.000 1.205 130 V CB 0.481 32.338 31.823 0.056 0.000 1.110 130 V HN 0.394 nan 8.190 nan 0.000 0.482 131 I N -0.674 119.745 120.570 -0.250 0.000 2.961 131 I HA 0.635 4.804 4.170 -0.001 0.000 0.303 131 I C -0.973 174.993 176.117 -0.251 0.000 1.505 131 I CA 0.310 61.422 61.300 -0.314 0.000 0.964 131 I CB 1.830 39.369 38.000 -0.769 0.000 1.348 131 I HN 0.226 nan 8.210 nan 0.000 0.508 132 G N 1.980 110.698 108.800 -0.137 0.000 2.524 132 G HA2 0.898 4.857 3.960 -0.001 0.000 0.310 132 G HA3 0.898 4.857 3.960 -0.001 0.000 0.310 132 G C -1.626 173.376 174.900 0.170 0.000 1.279 132 G CA -0.269 44.804 45.100 -0.045 0.000 0.974 132 G HN 0.869 nan 8.290 nan 0.000 0.484 133 A N -0.246 122.753 122.820 0.299 0.000 2.539 133 A HA 0.812 5.131 4.320 -0.001 0.000 0.296 133 A C -0.735 177.037 177.584 0.313 0.000 1.073 133 A CA -0.572 51.670 52.037 0.342 0.000 0.700 133 A CB 1.250 20.475 19.000 0.375 0.000 1.296 133 A HN 1.245 nan 8.150 nan 0.000 0.405 134 c N 0.107 118.892 118.600 0.307 0.000 2.994 134 c HA 0.957 5.527 4.570 -0.001 0.000 0.304 134 c C -0.314 173.867 174.090 0.151 0.000 1.273 134 c CA -0.539 55.883 56.329 0.154 0.000 1.537 134 c CB 1.923 44.392 42.510 -0.067 0.000 2.001 134 c HN 1.003 nan 8.230 nan 0.000 0.471 135 T N 0.123 114.700 114.554 0.038 0.000 2.921 135 T HA 0.703 5.052 4.350 -0.001 0.000 0.297 135 T C -0.839 173.675 174.700 -0.309 0.000 1.013 135 T CA -0.458 61.656 62.100 0.023 0.000 0.990 135 T CB 1.603 70.609 68.868 0.231 0.000 1.023 135 T HN 0.865 nan 8.240 nan 0.000 0.447 136 S N 2.350 117.876 115.700 -0.290 0.000 2.540 136 S HA 0.639 5.109 4.470 -0.001 0.000 0.275 136 S C -2.316 172.094 174.600 -0.317 0.000 1.123 136 S CA -1.614 56.316 58.200 -0.449 0.000 0.907 136 S CB 2.130 65.259 63.200 -0.120 0.000 1.081 136 S HN 0.454 nan 8.310 nan 0.000 0.476 137 P HA 0.132 nan 4.420 nan 0.000 0.239 137 P C 0.335 177.491 177.300 -0.241 0.000 1.188 137 P CA 0.430 63.425 63.100 -0.175 0.000 0.794 137 P CB 0.022 31.603 31.700 -0.198 0.000 0.937 138 Y N 1.526 121.837 120.300 0.017 0.000 2.266 138 Y HA 0.134 4.683 4.550 -0.001 0.000 0.294 138 Y C 1.297 177.171 175.900 -0.044 0.000 1.127 138 Y CA -0.014 58.070 58.100 -0.026 0.000 1.140 138 Y CB -0.906 37.524 38.460 -0.051 0.000 1.071 138 Y HN -0.036 nan 8.280 nan 0.000 0.525 139 D N -0.088 120.420 120.400 0.181 0.000 2.340 139 D HA 0.549 5.188 4.640 -0.001 0.000 0.240 139 D C 0.232 176.605 176.300 0.122 0.000 1.001 139 D CA -0.202 53.859 54.000 0.101 0.000 0.888 139 D CB 2.701 43.544 40.800 0.073 0.000 1.310 139 D HN 0.377 nan 8.370 nan 0.000 0.474 140 G N 0.370 109.245 108.800 0.125 0.000 2.353 140 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.424 140 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.424 140 G C -0.209 174.789 174.900 0.164 0.000 1.320 140 G CA -0.216 44.970 45.100 0.144 0.000 0.995 140 G HN 0.554 nan 8.290 nan 0.000 0.580 141 K N -1.319 119.088 120.400 0.011 0.000 2.308 141 K HA 0.198 4.517 4.320 -0.001 0.000 0.197 141 K C 0.082 176.830 176.600 0.247 0.000 1.049 141 K CA 0.490 56.789 56.287 0.019 0.000 0.991 141 K CB 0.059 32.362 32.500 -0.329 0.000 0.836 141 K HN 0.395 nan 8.250 nan 0.000 0.500 142 Y N 1.495 121.916 120.300 0.202 0.000 2.783 142 Y HA 0.113 4.663 4.550 -0.001 0.000 0.382 142 Y C 0.734 176.706 175.900 0.120 0.000 1.076 142 Y CA -1.825 56.328 58.100 0.089 0.000 1.530 142 Y CB -0.868 37.645 38.460 0.089 0.000 1.546 142 Y HN 0.204 nan 8.280 nan 0.000 0.537 143 W N -0.686 120.731 121.300 0.194 0.000 2.418 143 W HA -0.105 4.555 4.660 -0.001 0.000 0.292 143 W C 1.581 178.191 176.519 0.153 0.000 1.213 143 W CA 1.167 58.592 57.345 0.132 0.000 1.283 143 W CB -1.517 27.988 29.460 0.075 0.000 1.119 143 W HN 0.315 nan 8.180 nan 0.000 0.542 144 S N 2.362 117.662 115.700 -0.666 0.000 2.392 144 S HA -0.338 4.131 4.470 -0.001 0.000 0.225 144 S C 1.954 176.437 174.600 -0.194 0.000 1.041 144 S CA 2.163 59.979 58.200 -0.640 0.000 1.100 144 S CB -1.383 61.377 63.200 -0.734 0.000 1.029 144 S HN 0.226 nan 8.310 nan 0.000 0.424 145 M N 0.177 119.708 119.600 -0.115 0.000 2.413 145 M HA -0.159 4.320 4.480 -0.001 0.000 0.258 145 M C 2.026 178.372 176.300 0.076 0.000 1.081 145 M CA 1.654 56.942 55.300 -0.021 0.000 1.047 145 M CB -0.769 31.839 32.600 0.014 0.000 1.390 145 M HN 0.476 nan 8.290 nan 0.000 0.438 146 Y N 1.731 122.035 120.300 0.005 0.000 2.053 146 Y HA -0.316 4.233 4.550 -0.001 0.000 0.277 146 Y C 2.659 178.565 175.900 0.010 0.000 1.159 146 Y CA 1.840 59.956 58.100 0.027 0.000 1.125 146 Y CB -1.018 37.458 38.460 0.026 0.000 0.969 146 Y HN 0.371 nan 8.280 nan 0.000 0.492 147 S N 0.437 115.942 115.700 -0.324 0.000 2.389 147 S HA -0.313 4.156 4.470 -0.001 0.000 0.231 147 S C 1.879 176.335 174.600 -0.240 0.000 1.052 147 S CA 1.867 59.850 58.200 -0.361 0.000 1.053 147 S CB -0.543 62.547 63.200 -0.183 0.000 0.886 147 S HN 0.438 nan 8.310 nan 0.000 0.456 148 R N 1.103 121.520 120.500 -0.138 0.000 2.080 148 R HA 0.406 4.745 4.340 -0.001 0.000 0.222 148 R C 2.335 178.608 176.300 -0.045 0.000 1.107 148 R CA 0.588 56.638 56.100 -0.084 0.000 0.980 148 R CB -1.037 29.224 30.300 -0.066 0.000 0.879 148 R HN 0.323 nan 8.270 nan 0.000 0.439 149 L N 1.121 122.339 121.223 -0.008 0.000 2.042 149 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 149 L C 2.431 179.354 176.870 0.088 0.000 1.076 149 L CA 1.735 56.618 54.840 0.072 0.000 0.749 149 L CB -0.337 41.815 42.059 0.154 0.000 0.893 149 L HN 0.180 nan 8.230 nan 0.000 0.432 150 R N -0.241 120.267 120.500 0.014 0.000 2.105 150 R HA -0.162 4.177 4.340 -0.001 0.000 0.239 150 R C 2.061 178.408 176.300 0.078 0.000 1.135 150 R CA 1.159 57.286 56.100 0.044 0.000 0.967 150 R CB -0.571 29.629 30.300 -0.168 0.000 0.861 150 R HN 0.189 nan 8.270 nan 0.000 0.442 151 K N 0.508 120.918 120.400 0.017 0.000 2.002 151 K HA -0.055 4.264 4.320 -0.001 0.000 0.209 151 K C 2.254 178.882 176.600 0.046 0.000 1.048 151 K CA 1.767 58.068 56.287 0.023 0.000 0.930 151 K CB -0.209 32.274 32.500 -0.027 0.000 0.714 151 K HN 0.292 nan 8.250 nan 0.000 0.438 152 M N 0.536 120.166 119.600 0.050 0.000 2.086 152 M HA -0.148 4.331 4.480 -0.001 0.000 0.261 152 M C 2.446 178.823 176.300 0.128 0.000 1.067 152 M CA 1.057 56.397 55.300 0.067 0.000 1.116 152 M CB -0.788 31.849 32.600 0.062 0.000 1.348 152 M HN 0.083 nan 8.290 nan 0.000 0.407 153 L N 0.103 121.424 121.223 0.163 0.000 2.013 153 L HA -0.254 4.085 4.340 -0.001 0.000 0.212 153 L C 2.527 179.547 176.870 0.251 0.000 1.073 153 L CA 1.916 56.874 54.840 0.197 0.000 0.753 153 L CB -1.157 41.003 42.059 0.169 0.000 0.890 153 L HN 0.238 nan 8.230 nan 0.000 0.432 154 Y N -0.428 119.919 120.300 0.077 0.000 2.128 154 Y HA -0.266 4.283 4.550 -0.001 0.000 0.284 154 Y C 2.388 178.368 175.900 0.133 0.000 1.154 154 Y CA 1.921 60.079 58.100 0.096 0.000 1.149 154 Y CB -0.857 37.636 38.460 0.056 0.000 0.976 154 Y HN 0.298 nan 8.280 nan 0.000 0.505 155 L N 1.204 122.506 121.223 0.132 0.000 1.970 155 L HA -0.214 4.125 4.340 -0.001 0.000 0.212 155 L C 2.511 179.450 176.870 0.115 0.000 1.071 155 L CA 2.480 57.332 54.840 0.020 0.000 0.751 155 L CB -1.229 40.810 42.059 -0.033 0.000 0.889 155 L HN 0.370 nan 8.230 nan 0.000 0.432 156 I N -3.116 117.541 120.570 0.146 0.000 2.335 156 I HA -0.294 3.875 4.170 -0.001 0.000 0.251 156 I C 2.500 178.718 176.117 0.168 0.000 1.129 156 I CA 1.781 63.169 61.300 0.147 0.000 1.402 156 I CB -1.150 36.959 38.000 0.181 0.000 1.069 156 I HN 0.334 nan 8.210 nan 0.000 0.424 157 Y N 3.117 123.473 120.300 0.094 0.000 2.092 157 Y HA -0.191 4.358 4.550 -0.001 0.000 0.282 157 Y C 2.656 178.603 175.900 0.078 0.000 1.126 157 Y CA 2.461 60.600 58.100 0.065 0.000 1.111 157 Y CB -0.655 37.848 38.460 0.072 0.000 0.987 157 Y HN 0.077 nan 8.280 nan 0.000 0.489 158 V N -0.797 119.182 119.914 0.109 0.000 2.427 158 V HA -0.084 4.035 4.120 -0.001 0.000 0.248 158 V C 2.319 178.385 176.094 -0.047 0.000 1.051 158 V CA 1.682 63.966 62.300 -0.026 0.000 1.048 158 V CB -1.950 30.022 31.823 0.247 0.000 0.666 158 V HN 0.441 nan 8.190 nan 0.000 0.456 159 A N 0.527 123.353 122.820 0.008 0.000 2.119 159 A HA 0.339 4.658 4.320 -0.001 0.000 0.217 159 A C 2.133 179.703 177.584 -0.023 0.000 1.153 159 A CA 1.222 53.255 52.037 -0.006 0.000 0.692 159 A CB -1.121 17.884 19.000 0.008 0.000 0.799 159 A HN 1.833 nan 8.150 nan 0.000 0.458 160 G N -0.729 108.046 108.800 -0.042 0.000 2.246 160 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.273 160 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.273 160 G C -0.003 174.900 174.900 0.006 0.000 1.055 160 G CA 0.285 45.361 45.100 -0.041 0.000 0.851 160 G HN 0.494 nan 8.290 nan 0.000 0.500 161 I N 1.289 121.879 120.570 0.033 0.000 2.396 161 I HA 0.248 4.417 4.170 -0.001 0.000 0.289 161 I C 1.199 177.362 176.117 0.077 0.000 1.056 161 I CA -0.035 61.294 61.300 0.049 0.000 1.365 161 I CB 1.341 39.373 38.000 0.053 0.000 1.407 161 I HN 0.237 nan 8.210 nan 0.000 0.509 162 S N 5.288 121.028 115.700 0.066 0.000 2.564 162 S HA 0.433 4.902 4.470 -0.001 0.000 0.278 162 S C -0.332 174.323 174.600 0.093 0.000 1.333 162 S CA -0.316 57.934 58.200 0.083 0.000 1.048 162 S CB 0.887 64.122 63.200 0.059 0.000 0.900 162 S HN 0.463 nan 8.310 nan 0.000 0.505 163 V N 3.779 123.765 119.914 0.121 0.000 3.065 163 V HA 0.788 4.907 4.120 -0.001 0.000 0.312 163 V C -1.679 174.471 176.094 0.092 0.000 1.412 163 V CA -1.081 61.284 62.300 0.108 0.000 1.039 163 V CB 2.341 34.258 31.823 0.156 0.000 1.077 163 V HN 0.941 nan 8.190 nan 0.000 0.473 164 R N 0.951 121.498 120.500 0.079 0.000 2.545 164 R HA 0.669 5.008 4.340 -0.001 0.000 0.289 164 R C -1.663 174.731 176.300 0.157 0.000 1.327 164 R CA -0.043 56.115 56.100 0.097 0.000 1.040 164 R CB 1.240 31.590 30.300 0.083 0.000 1.176 164 R HN 0.700 nan 8.270 nan 0.000 0.518 165 V N 4.681 124.605 119.914 0.017 0.000 2.686 165 V HA 0.439 4.558 4.120 -0.001 0.000 0.295 165 V C -0.755 175.473 176.094 0.225 0.000 1.057 165 V CA -0.017 62.253 62.300 -0.049 0.000 1.012 165 V CB 1.045 32.405 31.823 -0.772 0.000 1.006 165 V HN 0.880 nan 8.190 nan 0.000 0.477 166 H N 4.587 123.670 119.070 0.021 0.000 2.538 166 H HA 0.674 5.229 4.556 -0.001 0.000 0.353 166 H C -0.574 174.830 175.328 0.128 0.000 1.109 166 H CA -0.421 55.702 56.048 0.126 0.000 1.192 166 H CB 2.093 31.909 29.762 0.090 0.000 1.555 166 H HN 0.743 nan 8.280 nan 0.000 0.518 167 V N -0.034 120.037 119.914 0.262 0.000 3.160 167 V HA 0.632 4.752 4.120 -0.001 0.000 0.310 167 V C -0.495 175.732 176.094 0.222 0.000 1.181 167 V CA -0.832 61.607 62.300 0.232 0.000 1.047 167 V CB 2.055 33.989 31.823 0.186 0.000 1.068 167 V HN 0.642 nan 8.190 nan 0.000 0.441 168 S N 0.324 116.154 115.700 0.217 0.000 2.552 168 S HA 0.483 4.952 4.470 -0.001 0.000 0.314 168 S C 0.326 174.935 174.600 0.014 0.000 1.099 168 S CA -0.689 57.626 58.200 0.192 0.000 1.070 168 S CB 1.350 64.762 63.200 0.353 0.000 0.998 168 S HN 0.845 nan 8.310 nan 0.000 0.474 169 K N 2.749 123.066 120.400 -0.140 0.000 2.525 169 K HA 0.037 4.357 4.320 -0.001 0.000 0.192 169 K C 0.968 177.518 176.600 -0.082 0.000 1.029 169 K CA 0.412 56.467 56.287 -0.388 0.000 1.029 169 K CB 0.105 32.164 32.500 -0.736 0.000 0.814 169 K HN 0.705 nan 8.250 nan 0.000 0.503 170 E N 0.928 121.113 120.200 -0.025 0.000 2.463 170 E HA -0.121 4.228 4.350 -0.001 0.000 0.201 170 E C -0.325 176.242 176.600 -0.054 0.000 1.045 170 E CA 0.776 57.164 56.400 -0.021 0.000 0.872 170 E CB 0.056 29.744 29.700 -0.019 0.000 0.797 170 E HN 0.314 nan 8.360 nan 0.000 0.538 171 E N 0.534 120.680 120.200 -0.089 0.000 2.275 171 E HA 0.237 4.587 4.350 -0.001 0.000 0.270 171 E C -0.819 175.515 176.600 -0.443 0.000 0.882 171 E CA -0.481 55.755 56.400 -0.273 0.000 0.758 171 E CB 1.855 31.341 29.700 -0.357 0.000 1.195 171 E HN -0.094 nan 8.360 nan 0.000 0.419 172 Q N 1.949 121.443 119.800 -0.511 0.000 2.312 172 Q HA 0.358 4.697 4.340 -0.001 0.000 0.263 172 Q C -1.431 174.109 176.000 -0.767 0.000 0.995 172 Q CA -0.653 54.757 55.803 -0.655 0.000 0.853 172 Q CB 1.606 30.090 28.738 -0.423 0.000 1.300 172 Q HN 0.487 nan 8.270 nan 0.000 0.448 173 Y N 1.658 121.623 120.300 -0.558 0.000 2.326 173 Y HA 0.233 4.782 4.550 -0.001 0.000 0.331 173 Y C -0.267 175.308 175.900 -0.543 0.000 0.962 173 Y CA -0.961 56.882 58.100 -0.429 0.000 1.167 173 Y CB 0.857 39.217 38.460 -0.167 0.000 1.148 173 Y HN 0.531 nan 8.280 nan 0.000 0.463 174 Y N 0.331 120.709 120.300 0.130 0.000 2.583 174 Y HA 0.108 4.658 4.550 -0.001 0.000 0.294 174 Y C 1.125 177.045 175.900 0.033 0.000 1.170 174 Y CA -0.476 57.654 58.100 0.049 0.000 1.265 174 Y CB -0.309 38.152 38.460 0.002 0.000 1.119 174 Y HN 0.588 nan 8.280 nan 0.000 0.522 175 D N -0.495 119.950 120.400 0.076 0.000 2.182 175 D HA -0.195 4.444 4.640 -0.001 0.000 0.201 175 D C -0.195 176.029 176.300 -0.126 0.000 0.986 175 D CA 1.398 55.354 54.000 -0.072 0.000 0.847 175 D CB -0.115 40.557 40.800 -0.214 0.000 0.942 175 D HN 0.252 nan 8.370 nan 0.000 0.467 176 Y N 0.820 121.133 120.300 0.021 0.000 2.316 176 Y HA 0.245 4.794 4.550 -0.001 0.000 0.331 176 Y C 0.420 176.283 175.900 -0.060 0.000 1.083 176 Y CA -0.654 57.446 58.100 0.001 0.000 1.206 176 Y CB 0.742 39.257 38.460 0.091 0.000 1.195 176 Y HN -0.246 nan 8.280 nan 0.000 0.497 177 E N 3.633 123.868 120.200 0.058 0.000 2.328 177 E HA 0.023 4.372 4.350 -0.001 0.000 0.265 177 E C -0.765 175.831 176.600 -0.006 0.000 1.057 177 E CA 0.344 56.728 56.400 -0.027 0.000 0.916 177 E CB -0.135 29.474 29.700 -0.152 0.000 0.993 177 E HN 0.422 nan 8.360 nan 0.000 0.446 178 D N 1.818 122.203 120.400 -0.024 0.000 2.746 178 D HA -0.212 4.427 4.640 -0.001 0.000 0.241 178 D C -0.764 175.421 176.300 -0.193 0.000 1.140 178 D CA 0.921 54.884 54.000 -0.062 0.000 0.707 178 D CB -1.345 39.449 40.800 -0.009 0.000 1.034 178 D HN 0.502 nan 8.370 nan 0.000 0.423 179 A N 1.014 123.658 122.820 -0.293 0.000 2.473 179 A HA 0.299 4.618 4.320 -0.001 0.000 0.282 179 A C 1.587 178.752 177.584 -0.699 0.000 1.163 179 A CA 0.789 52.372 52.037 -0.756 0.000 0.827 179 A CB 0.271 18.908 19.000 -0.605 0.000 1.098 179 A HN 0.346 nan 8.150 nan 0.000 0.515 180 T N 1.987 116.083 114.554 -0.764 0.000 3.284 180 T HA 0.344 4.693 4.350 -0.001 0.000 0.252 180 T C -0.018 174.559 174.700 -0.204 0.000 1.144 180 T CA 0.777 62.688 62.100 -0.315 0.000 1.021 180 T CB -1.191 67.621 68.868 -0.093 0.000 0.984 180 T HN 0.926 nan 8.240 nan 0.000 0.545 181 F N -1.825 118.097 119.950 -0.047 0.000 2.713 181 F HA 0.853 5.379 4.527 -0.001 0.000 0.311 181 F C -0.607 175.135 175.800 -0.097 0.000 1.141 181 F CA -1.937 56.026 58.000 -0.062 0.000 0.939 181 F CB 0.524 39.471 39.000 -0.089 0.000 1.325 181 F HN -0.210 nan 8.300 nan 0.000 0.453 182 E N -0.324 119.985 120.200 0.182 0.000 2.385 182 E HA 0.678 5.027 4.350 -0.001 0.000 0.254 182 E C -0.985 175.606 176.600 -0.015 0.000 1.228 182 E CA -0.424 55.941 56.400 -0.058 0.000 0.956 182 E CB 0.925 30.503 29.700 -0.203 0.000 1.116 182 E HN 0.682 nan 8.360 nan 0.000 0.507 183 T N 1.115 115.444 114.554 -0.374 0.000 3.170 183 T HA 0.412 4.761 4.350 -0.001 0.000 0.315 183 T C -1.439 173.019 174.700 -0.403 0.000 0.967 183 T CA -0.578 61.431 62.100 -0.152 0.000 1.024 183 T CB -0.011 68.947 68.868 0.149 0.000 1.018 183 T HN 0.262 nan 8.240 nan 0.000 0.449 184 Y N 0.721 121.026 120.300 0.008 0.000 2.686 184 Y HA 0.736 5.285 4.550 -0.001 0.000 0.330 184 Y C 0.596 176.546 175.900 0.084 0.000 1.082 184 Y CA -1.669 56.366 58.100 -0.108 0.000 1.158 184 Y CB 0.916 39.310 38.460 -0.110 0.000 1.333 184 Y HN 0.684 nan 8.280 nan 0.000 0.519 185 A N 1.582 124.543 122.820 0.235 0.000 2.484 185 A HA 0.262 4.581 4.320 -0.001 0.000 0.268 185 A C -0.315 177.475 177.584 0.344 0.000 1.114 185 A CA -0.256 51.987 52.037 0.343 0.000 0.780 185 A CB -0.711 18.410 19.000 0.202 0.000 1.061 185 A HN 0.747 nan 8.150 nan 0.000 0.505 186 L N 2.747 124.176 121.223 0.345 0.000 2.456 186 L HA 0.165 4.504 4.340 -0.001 0.000 0.272 186 L C 1.215 178.263 176.870 0.295 0.000 1.189 186 L CA 0.404 55.417 54.840 0.289 0.000 0.846 186 L CB 1.059 43.286 42.059 0.280 0.000 1.111 186 L HN 0.897 nan 8.230 nan 0.000 0.475 187 T N 1.423 116.109 114.554 0.221 0.000 3.051 187 T HA 0.311 4.661 4.350 -0.001 0.000 0.254 187 T C -0.040 174.688 174.700 0.047 0.000 0.916 187 T CA 0.291 62.471 62.100 0.134 0.000 0.894 187 T CB 0.714 69.675 68.868 0.156 0.000 1.251 187 T HN 0.774 nan 8.240 nan 0.000 0.517 188 G N 0.772 109.619 108.800 0.077 0.000 2.702 188 G HA2 0.593 4.552 3.960 -0.001 0.000 0.296 188 G HA3 0.593 4.552 3.960 -0.001 0.000 0.296 188 G C -2.050 172.828 174.900 -0.037 0.000 1.463 188 G CA -0.643 44.427 45.100 -0.050 0.000 0.890 188 G HN 0.248 nan 8.290 nan 0.000 0.534 189 I N 0.740 121.274 120.570 -0.059 0.000 2.533 189 I HA 0.481 4.650 4.170 -0.001 0.000 0.290 189 I C -0.362 175.722 176.117 -0.054 0.000 1.056 189 I CA -0.835 60.464 61.300 -0.001 0.000 1.057 189 I CB 2.534 40.588 38.000 0.090 0.000 1.240 189 I HN 0.319 nan 8.210 nan 0.000 0.423 190 S N 6.544 122.221 115.700 -0.038 0.000 2.640 190 S HA 0.544 5.013 4.470 -0.001 0.000 0.320 190 S C -0.190 174.408 174.600 -0.005 0.000 1.097 190 S CA -0.499 57.669 58.200 -0.053 0.000 1.092 190 S CB 0.868 64.008 63.200 -0.099 0.000 0.988 190 S HN 0.381 nan 8.310 nan 0.000 0.470 191 I N 2.753 123.321 120.570 -0.002 0.000 2.406 191 I HA 0.172 4.341 4.170 -0.001 0.000 0.293 191 I C 0.139 176.252 176.117 -0.006 0.000 1.101 191 I CA -0.063 61.243 61.300 0.010 0.000 1.334 191 I CB -0.091 37.913 38.000 0.008 0.000 1.421 191 I HN 0.477 nan 8.210 nan 0.000 0.513 192 c N 5.795 124.394 118.600 -0.002 0.000 2.562 192 c HA 0.454 5.024 4.570 -0.001 0.000 0.332 192 c C 0.210 174.293 174.090 -0.011 0.000 1.201 192 c CA -0.570 55.751 56.329 -0.014 0.000 1.803 192 c CB 1.699 44.197 42.510 -0.020 0.000 2.328 192 c HN 0.645 nan 8.230 nan 0.000 0.500 193 N N 1.868 120.556 118.700 -0.019 0.000 2.421 193 N HA 0.397 5.136 4.740 -0.001 0.000 0.285 193 N C -2.693 172.806 175.510 -0.019 0.000 1.027 193 N CA -1.274 51.767 53.050 -0.016 0.000 0.918 193 N CB 1.363 39.839 38.487 -0.018 0.000 1.152 193 N HN 0.353 nan 8.380 nan 0.000 0.485 194 P HA 0.050 nan 4.420 nan 0.000 0.258 194 P C 0.710 177.998 177.300 -0.019 0.000 1.187 194 P CA 0.796 63.888 63.100 -0.013 0.000 0.767 194 P CB 0.206 31.903 31.700 -0.005 0.000 0.770 195 G N 2.289 111.072 108.800 -0.029 0.000 2.179 195 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.260 195 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.260 195 G C 0.595 175.472 174.900 -0.038 0.000 0.977 195 G CA 0.239 45.319 45.100 -0.032 0.000 0.641 195 G HN 0.751 nan 8.290 nan 0.000 0.533 196 S N 0.397 116.073 115.700 -0.039 0.000 2.563 196 S HA 0.415 4.884 4.470 -0.001 0.000 0.284 196 S C 1.904 176.473 174.600 -0.052 0.000 1.331 196 S CA 0.925 59.101 58.200 -0.040 0.000 1.047 196 S CB 0.702 63.879 63.200 -0.038 0.000 0.859 196 S HN 1.400 nan 8.310 nan 0.000 0.514 197 S N 4.226 119.899 115.700 -0.045 0.000 2.603 197 S HA 0.048 4.517 4.470 -0.001 0.000 0.229 197 S C 1.430 175.996 174.600 -0.058 0.000 0.972 197 S CA 0.289 58.461 58.200 -0.048 0.000 0.935 197 S CB -0.438 62.740 63.200 -0.037 0.000 0.769 197 S HN 0.698 nan 8.310 nan 0.000 0.536 198 L N 0.698 121.885 121.223 -0.061 0.000 2.307 198 L HA 0.133 4.472 4.340 -0.001 0.000 0.211 198 L C 1.399 178.212 176.870 -0.095 0.000 1.099 198 L CA -0.274 54.523 54.840 -0.072 0.000 0.816 198 L CB -0.529 41.493 42.059 -0.060 0.000 0.952 198 L HN 0.357 nan 8.230 nan 0.000 0.455 199 c N 0.000 118.544 118.600 -0.093 0.000 2.653 199 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 199 c CA 0.000 56.272 56.329 -0.095 0.000 1.963 199 c CB 0.000 42.438 42.510 -0.121 0.000 2.134 199 c HN 0.000 nan 8.230 nan 0.000 0.568