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 3c6s_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVKVEESGGG LVQPGGSMKI ScVVSGLTFS NYWMSWVRQS PEKGLEWVAE DATA SEQUENCE ISDNYATYYA ESVKGKFTIS RDDSKSRLYL QLRTEDTGIY YcFLPMXXXX DATA SEQUENCE DYWGQGTSVT VSSAKTTPPS VYPLAPGXXX XXXXXSMVTL GcLVKGYFPE DATA SEQUENCE PVTVTWNSGS LSSGVHTFPA VLQSDLYTLS SSVTVPSSTW PSETVTcNVA DATA SEQUENCE HPASSTKVDK KIVPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.554 176.600 -0.077 0.000 1.382 1 E CA 0.000 56.385 56.400 -0.026 0.000 0.976 1 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 2 V N 3.490 123.328 119.914 -0.127 0.000 2.572 2 V HA 0.221 4.342 4.120 0.001 0.000 0.291 2 V C 0.313 176.318 176.094 -0.148 0.000 1.039 2 V CA 0.390 62.527 62.300 -0.273 0.000 1.055 2 V CB 0.897 32.308 31.823 -0.687 0.000 0.969 2 V HN 0.499 nan 8.190 nan 0.000 0.482 3 K N 4.005 124.325 120.400 -0.133 0.000 2.376 3 K HA 0.707 5.027 4.320 0.001 0.000 0.257 3 K C -1.679 174.883 176.600 -0.063 0.000 0.939 3 K CA -0.541 55.709 56.287 -0.062 0.000 0.809 3 K CB 1.994 34.471 32.500 -0.038 0.000 1.121 3 K HN 0.470 nan 8.250 nan 0.000 0.425 4 V N 3.700 123.606 119.914 -0.013 0.000 2.444 4 V HA 0.365 4.486 4.120 0.001 0.000 0.294 4 V C -0.976 175.143 176.094 0.041 0.000 1.022 4 V CA -0.678 61.623 62.300 0.002 0.000 0.850 4 V CB 1.523 33.363 31.823 0.028 0.000 0.992 4 V HN 0.862 nan 8.190 nan 0.000 0.426 5 E N 3.196 123.410 120.200 0.022 0.000 2.283 5 E HA 0.511 4.862 4.350 0.001 0.000 0.258 5 E C -1.037 175.590 176.600 0.046 0.000 0.893 5 E CA -0.563 55.859 56.400 0.037 0.000 0.798 5 E CB 1.459 31.167 29.700 0.014 0.000 1.242 5 E HN 0.741 nan 8.360 nan 0.000 0.414 6 E N 1.376 121.629 120.200 0.088 0.000 2.319 6 E HA 0.475 4.825 4.350 0.001 0.000 0.268 6 E C -0.713 175.939 176.600 0.087 0.000 1.050 6 E CA -0.281 56.202 56.400 0.138 0.000 0.878 6 E CB 1.632 31.471 29.700 0.232 0.000 1.066 6 E HN 0.465 nan 8.360 nan 0.000 0.406 7 S N -0.425 115.326 115.700 0.084 0.000 2.638 7 S HA 0.757 5.228 4.470 0.001 0.000 0.274 7 S C 0.540 175.144 174.600 0.006 0.000 1.157 7 S CA -0.461 57.757 58.200 0.029 0.000 0.826 7 S CB 1.647 64.854 63.200 0.011 0.000 1.139 7 S HN 0.978 nan 8.310 nan 0.000 0.474 8 G N -0.612 108.169 108.800 -0.032 0.000 2.184 8 G HA2 0.073 4.033 3.960 0.001 0.000 0.206 8 G HA3 0.073 4.033 3.960 0.001 0.000 0.206 8 G C 0.609 175.443 174.900 -0.110 0.000 0.995 8 G CA 0.079 45.139 45.100 -0.067 0.000 0.651 8 G HN 1.425 nan 8.290 nan 0.000 0.511 9 G N -0.655 108.083 108.800 -0.104 0.000 2.611 9 G HA2 0.801 4.761 3.960 0.001 0.000 0.273 9 G HA3 0.801 4.761 3.960 0.001 0.000 0.273 9 G C 0.713 175.540 174.900 -0.121 0.000 1.305 9 G CA 0.958 45.980 45.100 -0.130 0.000 1.010 9 G HN 1.756 nan 8.290 nan 0.000 0.509 10 G N -1.809 106.916 108.800 -0.124 0.000 2.373 10 G HA2 0.407 4.368 3.960 0.001 0.000 0.250 10 G HA3 0.407 4.368 3.960 0.001 0.000 0.250 10 G C -1.654 173.188 174.900 -0.097 0.000 1.304 10 G CA -0.211 44.820 45.100 -0.115 0.000 0.948 10 G HN 1.228 nan 8.290 nan 0.000 0.474 11 L N -0.165 121.018 121.223 -0.067 0.000 2.362 11 L HA 0.944 5.284 4.340 0.001 0.000 0.271 11 L C -0.741 176.120 176.870 -0.014 0.000 1.002 11 L CA -1.021 53.805 54.840 -0.025 0.000 0.818 11 L CB 1.958 44.029 42.059 0.019 0.000 1.298 11 L HN 1.032 nan 8.230 nan 0.000 0.420 12 V N 2.859 122.773 119.914 0.001 0.000 3.188 12 V HA 0.482 4.602 4.120 0.001 0.000 0.305 12 V C -1.103 175.008 176.094 0.027 0.000 1.232 12 V CA -0.492 61.809 62.300 0.002 0.000 1.043 12 V CB 2.638 34.444 31.823 -0.028 0.000 1.068 12 V HN 0.906 nan 8.190 nan 0.000 0.439 13 Q N 3.413 123.228 119.800 0.025 0.000 2.312 13 Q HA 0.464 4.805 4.340 0.001 0.000 0.236 13 Q C -2.548 173.469 176.000 0.029 0.000 0.965 13 Q CA -1.475 54.348 55.803 0.033 0.000 0.894 13 Q CB 0.456 29.209 28.738 0.025 0.000 1.225 13 Q HN 0.503 nan 8.270 nan 0.000 0.478 14 P HA 0.038 nan 4.420 nan 0.000 0.264 14 P C 0.355 177.668 177.300 0.022 0.000 1.193 14 P CA 1.245 64.364 63.100 0.032 0.000 0.763 14 P CB 0.503 32.222 31.700 0.033 0.000 0.810 15 G N 1.743 110.556 108.800 0.021 0.000 2.232 15 G HA2 -0.148 3.813 3.960 0.001 0.000 0.226 15 G HA3 -0.148 3.813 3.960 0.001 0.000 0.226 15 G C 0.624 175.528 174.900 0.007 0.000 0.996 15 G CA -0.140 44.968 45.100 0.013 0.000 0.626 15 G HN 0.873 nan 8.290 nan 0.000 0.509 16 G N -0.360 108.442 108.800 0.004 0.000 2.525 16 G HA2 0.637 4.597 3.960 0.001 0.000 0.287 16 G HA3 0.637 4.597 3.960 0.001 0.000 0.287 16 G C -0.123 174.765 174.900 -0.021 0.000 1.350 16 G CA 0.719 45.813 45.100 -0.010 0.000 1.039 16 G HN 0.971 nan 8.290 nan 0.000 0.513 17 S N -1.379 114.294 115.700 -0.045 0.000 2.599 17 S HA 0.741 5.211 4.470 0.001 0.000 0.287 17 S C -0.734 173.800 174.600 -0.111 0.000 1.105 17 S CA -0.399 57.756 58.200 -0.075 0.000 0.899 17 S CB 1.899 65.057 63.200 -0.070 0.000 1.100 17 S HN 0.566 nan 8.310 nan 0.000 0.482 18 M N 1.890 121.387 119.600 -0.172 0.000 2.520 18 M HA 0.494 4.974 4.480 0.001 0.000 0.283 18 M C -1.840 174.309 176.300 -0.252 0.000 1.237 18 M CA -0.313 54.861 55.300 -0.210 0.000 0.885 18 M CB 2.223 34.662 32.600 -0.268 0.000 1.727 18 M HN 0.522 nan 8.290 nan 0.000 0.468 19 K N 3.990 124.263 120.400 -0.212 0.000 2.545 19 K HA 0.721 5.042 4.320 0.001 0.000 0.252 19 K C -1.644 174.848 176.600 -0.180 0.000 0.948 19 K CA -0.571 55.600 56.287 -0.194 0.000 0.827 19 K CB 1.010 33.446 32.500 -0.108 0.000 1.128 19 K HN 0.748 nan 8.250 nan 0.000 0.429 20 I N 0.046 120.455 120.570 -0.268 0.000 2.982 20 I HA 0.709 4.880 4.170 0.001 0.000 0.312 20 I C -0.591 175.495 176.117 -0.051 0.000 1.041 20 I CA -0.705 60.460 61.300 -0.225 0.000 1.053 20 I CB 2.150 39.893 38.000 -0.429 0.000 1.248 20 I HN 0.655 nan 8.210 nan 0.000 0.471 21 S N 1.916 117.690 115.700 0.123 0.000 2.588 21 S HA 0.793 5.263 4.470 0.001 0.000 0.269 21 S C -0.795 173.964 174.600 0.265 0.000 1.157 21 S CA -0.608 57.710 58.200 0.197 0.000 0.824 21 S CB 1.230 64.379 63.200 -0.086 0.000 1.126 21 S HN 1.363 nan 8.310 nan 0.000 0.464 22 c N 0.175 118.843 118.600 0.114 0.000 2.888 22 c HA 0.930 5.501 4.570 0.001 0.000 0.308 22 c C -0.359 173.672 174.090 -0.098 0.000 1.213 22 c CA -0.716 55.618 56.329 0.008 0.000 1.461 22 c CB 0.662 43.149 42.510 -0.039 0.000 1.934 22 c HN 1.200 nan 8.230 nan 0.000 0.474 23 V N 2.766 122.629 119.914 -0.086 0.000 2.513 23 V HA 0.824 4.944 4.120 0.001 0.000 0.299 23 V C -0.652 175.401 176.094 -0.070 0.000 1.035 23 V CA -0.186 62.037 62.300 -0.129 0.000 0.889 23 V CB 1.807 33.554 31.823 -0.126 0.000 0.988 23 V HN 0.956 nan 8.190 nan 0.000 0.440 24 V N 6.572 126.453 119.914 -0.054 0.000 2.495 24 V HA 0.723 4.844 4.120 0.001 0.000 0.298 24 V C 0.078 176.144 176.094 -0.047 0.000 1.031 24 V CA -0.075 62.216 62.300 -0.015 0.000 0.871 24 V CB 1.886 33.774 31.823 0.110 0.000 0.988 24 V HN 1.099 nan 8.190 nan 0.000 0.432 25 S N 2.248 117.900 115.700 -0.079 0.000 2.677 25 S HA 0.863 5.333 4.470 0.001 0.000 0.304 25 S C 0.742 175.272 174.600 -0.117 0.000 1.108 25 S CA 0.037 58.191 58.200 -0.078 0.000 0.944 25 S CB 1.866 65.029 63.200 -0.061 0.000 1.127 25 S HN 2.172 nan 8.310 nan 0.000 0.511 26 G N -0.396 108.347 108.800 -0.093 0.000 2.176 26 G HA2 -0.163 3.798 3.960 0.001 0.000 0.253 26 G HA3 -0.163 3.798 3.960 0.001 0.000 0.253 26 G C -0.301 174.514 174.900 -0.141 0.000 0.979 26 G CA 0.626 45.661 45.100 -0.109 0.000 0.641 26 G HN 1.598 nan 8.290 nan 0.000 0.530 27 L N -3.852 117.275 121.223 -0.160 0.000 2.397 27 L HA 0.923 5.263 4.340 0.001 0.000 0.251 27 L C -0.020 176.841 176.870 -0.015 0.000 1.064 27 L CA -0.997 53.757 54.840 -0.142 0.000 0.859 27 L CB 0.709 42.497 42.059 -0.451 0.000 1.468 27 L HN -0.074 nan 8.230 nan 0.000 0.411 28 T N 1.232 115.853 114.554 0.111 0.000 2.863 28 T HA 0.203 4.554 4.350 0.001 0.000 0.299 28 T C 0.651 175.506 174.700 0.258 0.000 0.973 28 T CA 0.103 62.305 62.100 0.171 0.000 0.994 28 T CB -0.333 68.629 68.868 0.158 0.000 0.961 28 T HN 0.561 nan 8.240 nan 0.000 0.552 29 F N 3.715 123.701 119.950 0.061 0.000 2.120 29 F HA -0.238 4.289 4.527 0.001 0.000 0.300 29 F C 2.475 178.369 175.800 0.157 0.000 1.095 29 F CA 2.061 60.098 58.000 0.061 0.000 1.249 29 F CB -0.252 38.752 39.000 0.007 0.000 0.995 29 F HN 0.580 nan 8.300 nan 0.000 0.480 30 S N -0.613 115.282 115.700 0.324 0.000 2.469 30 S HA -0.211 4.259 4.470 0.001 0.000 0.238 30 S C 1.609 176.268 174.600 0.098 0.000 0.998 30 S CA 1.271 59.607 58.200 0.226 0.000 0.957 30 S CB -0.763 62.584 63.200 0.244 0.000 0.764 30 S HN 0.538 nan 8.310 nan 0.000 0.514 31 N N 0.049 118.807 118.700 0.096 0.000 2.336 31 N HA 0.193 4.934 4.740 0.001 0.000 0.189 31 N C -1.056 174.310 175.510 -0.239 0.000 1.113 31 N CA -0.058 52.963 53.050 -0.047 0.000 0.858 31 N CB 0.030 38.463 38.487 -0.090 0.000 0.970 31 N HN 0.518 nan 8.380 nan 0.000 0.471 32 Y N -0.604 119.607 120.300 -0.148 0.000 2.364 32 Y HA 0.316 4.867 4.550 0.001 0.000 0.340 32 Y C -0.340 175.525 175.900 -0.058 0.000 0.975 32 Y CA -1.289 56.705 58.100 -0.177 0.000 1.089 32 Y CB 0.645 38.971 38.460 -0.224 0.000 1.192 32 Y HN -0.057 nan 8.280 nan 0.000 0.454 33 W N 4.618 125.878 121.300 -0.067 0.000 2.257 33 W HA 0.175 4.836 4.660 0.001 0.000 0.337 33 W C -0.406 176.037 176.519 -0.127 0.000 1.321 33 W CA -0.892 56.407 57.345 -0.078 0.000 1.267 33 W CB -0.092 29.329 29.460 -0.065 0.000 1.187 33 W HN 0.252 nan 8.180 nan 0.000 0.565 34 M N 2.877 122.524 119.600 0.079 0.000 2.465 34 M HA 0.382 4.863 4.480 0.001 0.000 0.316 34 M C 0.011 176.298 176.300 -0.022 0.000 1.121 34 M CA -0.713 54.547 55.300 -0.067 0.000 0.934 34 M CB 1.855 34.380 32.600 -0.126 0.000 1.692 34 M HN 0.441 nan 8.290 nan 0.000 0.444 35 S N 0.933 116.573 115.700 -0.100 0.000 2.638 35 S HA 0.804 5.274 4.470 0.001 0.000 0.274 35 S C -2.148 172.357 174.600 -0.157 0.000 1.157 35 S CA -0.801 57.399 58.200 0.000 0.000 0.826 35 S CB 1.767 65.132 63.200 0.275 0.000 1.139 35 S HN 0.682 nan 8.310 nan 0.000 0.474 36 W N 0.708 122.049 121.300 0.069 0.000 2.532 36 W HA 0.683 5.343 4.660 0.001 0.000 0.321 36 W C -1.128 175.450 176.519 0.100 0.000 1.037 36 W CA -0.629 56.796 57.345 0.134 0.000 1.220 36 W CB 2.102 31.660 29.460 0.162 0.000 1.361 36 W HN 0.587 nan 8.180 nan 0.000 0.468 37 V N 4.811 124.967 119.914 0.403 0.000 2.487 37 V HA 0.532 4.653 4.120 0.001 0.000 0.298 37 V C 0.020 176.303 176.094 0.314 0.000 1.028 37 V CA -1.268 61.225 62.300 0.321 0.000 0.860 37 V CB 1.409 33.374 31.823 0.237 0.000 0.991 37 V HN 0.563 nan 8.190 nan 0.000 0.427 38 R N 3.718 124.262 120.500 0.073 0.000 2.598 38 R HA 0.745 5.085 4.340 0.001 0.000 0.279 38 R C -0.732 175.601 176.300 0.055 0.000 0.984 38 R CA -0.806 55.198 56.100 -0.161 0.000 0.999 38 R CB 1.927 31.781 30.300 -0.744 0.000 1.114 38 R HN 0.667 nan 8.270 nan 0.000 0.493 39 Q N 1.792 121.643 119.800 0.086 0.000 2.330 39 Q HA 0.342 4.683 4.340 0.001 0.000 0.269 39 Q C -1.463 174.578 176.000 0.069 0.000 1.022 39 Q CA -0.554 55.323 55.803 0.125 0.000 0.796 39 Q CB 1.947 30.832 28.738 0.246 0.000 1.271 39 Q HN 0.905 nan 8.270 nan 0.000 0.450 40 S N 2.103 117.840 115.700 0.061 0.000 2.627 40 S HA 0.569 5.040 4.470 0.001 0.000 0.283 40 S C -2.382 172.253 174.600 0.057 0.000 1.127 40 S CA -1.268 56.968 58.200 0.061 0.000 0.863 40 S CB 1.667 64.906 63.200 0.064 0.000 1.121 40 S HN 0.472 nan 8.310 nan 0.000 0.479 41 P HA -0.123 nan 4.420 nan 0.000 0.216 41 P C 1.245 178.573 177.300 0.047 0.000 1.150 41 P CA 1.337 64.468 63.100 0.052 0.000 0.837 41 P CB 0.046 31.782 31.700 0.060 0.000 0.786 42 E N -0.767 119.464 120.200 0.052 0.000 2.318 42 E HA -0.020 4.330 4.350 0.001 0.000 0.193 42 E C 1.379 178.005 176.600 0.044 0.000 0.998 42 E CA 0.855 57.283 56.400 0.047 0.000 0.859 42 E CB -0.295 29.434 29.700 0.049 0.000 0.812 42 E HN 0.236 nan 8.360 nan 0.000 0.492 43 K N 0.473 120.902 120.400 0.048 0.000 2.402 43 K HA 0.202 4.522 4.320 0.001 0.000 0.203 43 K C 0.884 177.514 176.600 0.049 0.000 1.077 43 K CA 0.521 56.837 56.287 0.049 0.000 1.051 43 K CB 1.585 34.118 32.500 0.054 0.000 0.907 43 K HN 0.212 nan 8.250 nan 0.000 0.554 44 G N 2.027 110.854 108.800 0.046 0.000 2.539 44 G HA2 -0.307 3.654 3.960 0.001 0.000 0.256 44 G HA3 -0.307 3.654 3.960 0.001 0.000 0.256 44 G C -0.373 174.561 174.900 0.056 0.000 1.233 44 G CA -0.445 44.680 45.100 0.041 0.000 0.936 44 G HN 0.161 nan 8.290 nan 0.000 0.571 45 L N 1.265 122.521 121.223 0.055 0.000 2.313 45 L HA 0.511 4.852 4.340 0.001 0.000 0.282 45 L C 0.579 177.523 176.870 0.123 0.000 1.092 45 L CA 0.084 54.979 54.840 0.092 0.000 0.831 45 L CB 1.160 43.261 42.059 0.070 0.000 1.159 45 L HN 0.636 nan 8.230 nan 0.000 0.442 46 E N 3.679 123.968 120.200 0.148 0.000 2.220 46 E HA 0.099 4.449 4.350 0.001 0.000 0.256 46 E C -1.302 175.448 176.600 0.250 0.000 0.881 46 E CA -0.830 55.676 56.400 0.177 0.000 0.766 46 E CB 1.053 30.823 29.700 0.117 0.000 1.187 46 E HN 0.477 nan 8.360 nan 0.000 0.419 47 W N 5.950 127.310 121.300 0.101 0.000 2.322 47 W HA 0.083 4.743 4.660 0.000 0.000 0.328 47 W C 0.574 177.192 176.519 0.164 0.000 1.395 47 W CA 0.284 57.712 57.345 0.139 0.000 1.267 47 W CB 0.819 30.351 29.460 0.121 0.000 1.259 47 W HN 0.403 nan 8.180 nan 0.000 0.560 48 V N 2.765 122.494 119.914 -0.310 0.000 3.359 48 V HA 0.673 4.794 4.120 0.001 0.000 0.245 48 V C 0.441 176.204 176.094 -0.551 0.000 1.247 48 V CA 0.442 62.585 62.300 -0.262 0.000 1.145 48 V CB -0.537 31.363 31.823 0.128 0.000 0.906 48 V HN 0.897 nan 8.190 nan 0.000 0.464 49 A N -0.227 122.126 122.820 -0.779 0.000 2.604 49 A HA 0.817 5.137 4.320 0.001 0.000 0.295 49 A C -1.130 176.197 177.584 -0.430 0.000 1.067 49 A CA -0.278 51.405 52.037 -0.590 0.000 0.683 49 A CB 1.907 20.866 19.000 -0.068 0.000 1.281 49 A HN 0.459 nan 8.150 nan 0.000 0.407 50 E N 0.607 120.660 120.200 -0.245 0.000 2.366 50 E HA 0.750 5.100 4.350 0.001 0.000 0.278 50 E C -1.701 174.914 176.600 0.026 0.000 0.923 50 E CA -0.466 55.982 56.400 0.080 0.000 0.761 50 E CB 2.099 32.058 29.700 0.431 0.000 1.231 50 E HN 0.784 nan 8.360 nan 0.000 0.443 51 I N 1.490 122.091 120.570 0.052 0.000 3.264 51 I HA 0.242 4.412 4.170 0.001 0.000 0.315 51 I C 0.508 176.643 176.117 0.030 0.000 1.154 51 I CA -0.056 61.266 61.300 0.036 0.000 0.962 51 I CB 1.899 39.951 38.000 0.087 0.000 1.265 51 I HN 0.876 nan 8.210 nan 0.000 0.463 52 S N 0.493 116.059 115.700 -0.223 0.000 2.505 52 S HA -0.307 4.163 4.470 0.001 0.000 0.314 52 S C 0.549 175.095 174.600 -0.089 0.000 1.350 52 S CA 2.066 60.197 58.200 -0.116 0.000 1.202 52 S CB -1.480 61.687 63.200 -0.056 0.000 1.415 52 S HN 0.787 nan 8.310 nan 0.000 0.794 53 D N 1.368 121.700 120.400 -0.113 0.000 2.424 53 D HA 0.247 4.887 4.640 0.001 0.000 0.220 53 D C 0.659 176.912 176.300 -0.079 0.000 1.150 53 D CA 0.321 54.283 54.000 -0.063 0.000 0.831 53 D CB -0.227 40.555 40.800 -0.031 0.000 0.981 53 D HN 0.554 nan 8.370 nan 0.000 0.500 54 N N 0.771 119.389 118.700 -0.136 0.000 2.754 54 N HA -0.291 4.449 4.740 0.001 0.000 0.248 54 N C -0.891 174.634 175.510 0.024 0.000 1.093 54 N CA 0.238 53.244 53.050 -0.073 0.000 0.699 54 N CB -2.080 36.402 38.487 -0.008 0.000 1.016 54 N HN 0.179 nan 8.380 nan 0.000 0.552 55 Y N -3.493 116.813 120.300 0.010 0.000 3.225 55 Y HA -0.298 4.252 4.550 0.001 0.000 0.211 55 Y C 1.135 177.007 175.900 -0.047 0.000 1.223 55 Y CA 0.645 58.748 58.100 0.005 0.000 1.284 55 Y CB -2.170 36.308 38.460 0.030 0.000 1.367 55 Y HN 0.522 nan 8.280 nan 0.000 0.566 56 A N 0.774 123.601 122.820 0.012 0.000 2.540 56 A HA 0.462 4.782 4.320 0.001 0.000 0.239 56 A C 0.881 178.283 177.584 -0.303 0.000 1.061 56 A CA 0.673 52.617 52.037 -0.154 0.000 0.758 56 A CB 0.113 19.026 19.000 -0.145 0.000 0.991 56 A HN 0.659 nan 8.150 nan 0.000 0.502 57 T N 0.098 114.353 114.554 -0.499 0.000 2.887 57 T HA 0.734 5.084 4.350 0.001 0.000 0.288 57 T C -0.873 173.318 174.700 -0.849 0.000 1.021 57 T CA -0.524 61.288 62.100 -0.481 0.000 1.000 57 T CB 0.993 69.747 68.868 -0.190 0.000 1.034 57 T HN 0.476 nan 8.240 nan 0.000 0.467 58 Y N 0.080 120.205 120.300 -0.290 0.000 2.524 58 Y HA 0.672 5.222 4.550 0.001 0.000 0.347 58 Y C -1.080 174.550 175.900 -0.451 0.000 1.005 58 Y CA -1.273 56.754 58.100 -0.122 0.000 1.025 58 Y CB 2.042 40.589 38.460 0.144 0.000 1.275 58 Y HN 0.720 nan 8.280 nan 0.000 0.460 59 Y N 0.175 120.597 120.300 0.203 0.000 2.553 59 Y HA 0.705 5.256 4.550 0.001 0.000 0.347 59 Y C -0.030 175.910 175.900 0.067 0.000 1.019 59 Y CA -1.608 56.478 58.100 -0.024 0.000 1.032 59 Y CB 1.821 40.276 38.460 -0.007 0.000 1.284 59 Y HN 0.745 nan 8.280 nan 0.000 0.466 60 A N 1.651 124.521 122.820 0.083 0.000 2.462 60 A HA 0.168 4.488 4.320 0.001 0.000 0.243 60 A C 1.072 178.744 177.584 0.146 0.000 1.076 60 A CA -0.339 51.829 52.037 0.218 0.000 0.773 60 A CB 0.316 19.406 19.000 0.150 0.000 1.010 60 A HN 0.870 nan 8.150 nan 0.000 0.493 61 E N 1.521 121.809 120.200 0.147 0.000 2.209 61 E HA -0.169 4.181 4.350 0.001 0.000 0.196 61 E C 2.199 178.807 176.600 0.013 0.000 0.993 61 E CA 1.653 58.100 56.400 0.079 0.000 0.819 61 E CB -0.361 29.387 29.700 0.080 0.000 0.745 61 E HN 0.877 nan 8.360 nan 0.000 0.477 62 S N 0.188 115.889 115.700 0.002 0.000 2.507 62 S HA -0.073 4.398 4.470 0.001 0.000 0.235 62 S C 1.829 176.328 174.600 -0.168 0.000 0.988 62 S CA 1.012 59.180 58.200 -0.054 0.000 0.944 62 S CB -0.164 63.018 63.200 -0.030 0.000 0.762 62 S HN 0.178 nan 8.310 nan 0.000 0.526 63 V N -3.582 116.197 119.914 -0.224 0.000 3.330 63 V HA 0.413 4.533 4.120 0.001 0.000 0.309 63 V C -0.012 175.890 176.094 -0.320 0.000 1.481 63 V CA -0.837 61.184 62.300 -0.465 0.000 1.068 63 V CB -0.330 30.933 31.823 -0.933 0.000 0.935 63 V HN 0.107 nan 8.190 nan 0.000 0.453 64 K N 2.019 122.314 120.400 -0.175 0.000 2.484 64 K HA 0.366 4.686 4.320 0.001 0.000 0.280 64 K C 1.346 177.829 176.600 -0.195 0.000 1.013 64 K CA 1.056 57.231 56.287 -0.186 0.000 1.029 64 K CB 0.617 33.082 32.500 -0.059 0.000 0.902 64 K HN 0.844 nan 8.250 nan 0.000 0.481 65 G N 2.866 111.518 108.800 -0.248 0.000 2.199 65 G HA2 -0.327 3.633 3.960 0.001 0.000 0.254 65 G HA3 -0.327 3.633 3.960 0.001 0.000 0.254 65 G C 0.889 175.716 174.900 -0.122 0.000 0.982 65 G CA 0.610 45.613 45.100 -0.162 0.000 0.632 65 G HN 0.627 nan 8.290 nan 0.000 0.529 66 K N -1.368 118.958 120.400 -0.123 0.000 2.344 66 K HA 0.401 4.721 4.320 0.001 0.000 0.200 66 K C 0.167 176.900 176.600 0.222 0.000 1.132 66 K CA 0.184 56.481 56.287 0.017 0.000 0.935 66 K CB 0.463 32.942 32.500 -0.034 0.000 1.089 66 K HN 0.168 nan 8.250 nan 0.000 0.496 67 F N 1.263 121.116 119.950 -0.162 0.000 2.458 67 F HA 0.382 4.909 4.527 0.001 0.000 0.330 67 F C 0.024 175.750 175.800 -0.124 0.000 1.082 67 F CA -1.036 56.907 58.000 -0.094 0.000 0.995 67 F CB 1.942 40.953 39.000 0.017 0.000 1.170 67 F HN -0.277 nan 8.300 nan 0.000 0.478 68 T N 4.202 118.859 114.554 0.172 0.000 2.937 68 T HA 0.453 4.803 4.350 0.001 0.000 0.297 68 T C -0.552 174.300 174.700 0.253 0.000 0.991 68 T CA -0.383 61.840 62.100 0.205 0.000 0.990 68 T CB 1.381 70.290 68.868 0.067 0.000 0.991 68 T HN 0.461 nan 8.240 nan 0.000 0.440 69 I N 3.636 124.436 120.570 0.383 0.000 2.428 69 I HA 0.669 4.839 4.170 0.001 0.000 0.296 69 I C -0.019 176.235 176.117 0.228 0.000 0.985 69 I CA 0.076 61.547 61.300 0.285 0.000 1.260 69 I CB 0.824 38.966 38.000 0.236 0.000 1.389 69 I HN 0.823 nan 8.210 nan 0.000 0.484 70 S N 6.779 122.638 115.700 0.266 0.000 2.625 70 S HA 0.718 5.189 4.470 0.001 0.000 0.271 70 S C -1.063 173.723 174.600 0.311 0.000 1.161 70 S CA -1.084 57.238 58.200 0.203 0.000 0.820 70 S CB 2.092 65.361 63.200 0.115 0.000 1.137 70 S HN 0.829 nan 8.310 nan 0.000 0.470 71 R N -0.095 120.536 120.500 0.218 0.000 2.725 71 R HA 0.692 5.032 4.340 0.001 0.000 0.277 71 R C -2.155 174.269 176.300 0.205 0.000 0.987 71 R CA -0.675 55.614 56.100 0.316 0.000 0.901 71 R CB 1.590 32.136 30.300 0.411 0.000 1.207 71 R HN 0.576 nan 8.270 nan 0.000 0.463 72 D N 1.584 122.111 120.400 0.212 0.000 2.462 72 D HA 0.155 4.795 4.640 0.001 0.000 0.249 72 D C -0.243 176.068 176.300 0.018 0.000 1.117 72 D CA -0.420 53.645 54.000 0.108 0.000 0.900 72 D CB 1.230 42.129 40.800 0.165 0.000 1.039 72 D HN 0.488 nan 8.370 nan 0.000 0.516 73 D N 0.890 121.388 120.400 0.162 0.000 2.149 73 D HA -0.187 4.454 4.640 0.001 0.000 0.198 73 D C 1.977 178.320 176.300 0.072 0.000 0.990 73 D CA 1.176 55.320 54.000 0.241 0.000 0.839 73 D CB 0.068 41.081 40.800 0.356 0.000 0.948 73 D HN 0.507 nan 8.370 nan 0.000 0.460 74 S N 0.104 115.831 115.700 0.045 0.000 2.419 74 S HA -0.124 4.346 4.470 0.001 0.000 0.233 74 S C 1.561 176.133 174.600 -0.047 0.000 1.016 74 S CA 0.860 59.068 58.200 0.013 0.000 0.974 74 S CB -0.081 63.133 63.200 0.022 0.000 0.786 74 S HN 0.183 nan 8.310 nan 0.000 0.492 75 K N 0.480 120.815 120.400 -0.108 0.000 2.358 75 K HA 0.300 4.620 4.320 0.001 0.000 0.197 75 K C -0.025 176.381 176.600 -0.324 0.000 1.025 75 K CA 0.375 56.567 56.287 -0.157 0.000 1.104 75 K CB 0.357 32.797 32.500 -0.100 0.000 0.855 75 K HN 0.287 nan 8.250 nan 0.000 0.531 76 S N 1.407 116.776 115.700 -0.552 0.000 3.631 76 S HA -0.186 4.285 4.470 0.001 0.000 0.366 76 S C -0.218 173.619 174.600 -1.273 0.000 0.993 76 S CA 0.744 58.280 58.200 -1.108 0.000 1.167 76 S CB -1.019 61.925 63.200 -0.427 0.000 0.909 76 S HN 0.443 nan 8.310 nan 0.000 0.478 77 R N 0.043 119.853 120.500 -1.150 0.000 2.621 77 R HA 0.724 5.064 4.340 0.001 0.000 0.292 77 R C -0.964 175.071 176.300 -0.443 0.000 0.969 77 R CA -0.850 54.844 56.100 -0.677 0.000 0.887 77 R CB 0.863 30.838 30.300 -0.541 0.000 1.180 77 R HN 0.205 nan 8.270 nan 0.000 0.450 78 L N 3.762 124.863 121.223 -0.203 0.000 2.334 78 L HA 0.552 4.893 4.340 0.001 0.000 0.273 78 L C -1.702 175.169 176.870 0.001 0.000 1.013 78 L CA -0.357 54.543 54.840 0.101 0.000 0.816 78 L CB 1.388 43.549 42.059 0.170 0.000 1.278 78 L HN 0.592 nan 8.230 nan 0.000 0.431 79 Y N 4.129 124.662 120.300 0.389 0.000 2.536 79 Y HA 0.692 5.242 4.550 0.001 0.000 0.347 79 Y C -0.966 175.076 175.900 0.237 0.000 1.000 79 Y CA -0.830 57.438 58.100 0.280 0.000 1.051 79 Y CB 2.017 40.538 38.460 0.103 0.000 1.259 79 Y HN 0.458 nan 8.280 nan 0.000 0.468 80 L N 2.823 124.042 121.223 -0.006 0.000 2.406 80 L HA 0.493 4.834 4.340 0.001 0.000 0.270 80 L C -0.931 175.732 176.870 -0.346 0.000 0.982 80 L CA -0.602 54.021 54.840 -0.361 0.000 0.843 80 L CB 1.449 42.814 42.059 -1.156 0.000 1.225 80 L HN 0.674 nan 8.230 nan 0.000 0.412 81 Q N 4.169 123.845 119.800 -0.206 0.000 2.259 81 Q HA 0.865 5.206 4.340 0.001 0.000 0.246 81 Q C -1.739 174.079 176.000 -0.302 0.000 0.920 81 Q CA 0.034 55.711 55.803 -0.210 0.000 0.895 81 Q CB 1.235 29.909 28.738 -0.108 0.000 1.220 81 Q HN 0.703 nan 8.270 nan 0.000 0.439 82 L N 2.534 123.799 121.223 0.070 0.000 2.789 82 L HA 0.523 4.863 4.340 0.001 0.000 0.254 82 L C -1.001 175.912 176.870 0.072 0.000 0.952 82 L CA -0.883 54.015 54.840 0.097 0.000 0.942 82 L CB 1.737 43.836 42.059 0.067 0.000 1.502 82 L HN 0.610 nan 8.230 nan 0.000 0.425 83 R N -0.462 120.089 120.500 0.085 0.000 2.888 83 R HA 0.512 4.852 4.340 0.001 0.000 0.264 83 R C 0.734 177.083 176.300 0.082 0.000 1.045 83 R CA -0.097 56.043 56.100 0.067 0.000 0.962 83 R CB 1.417 31.746 30.300 0.050 0.000 1.210 83 R HN 0.817 nan 8.270 nan 0.000 0.479 84 T N -1.342 113.256 114.554 0.074 0.000 2.759 84 T HA -0.175 4.175 4.350 0.001 0.000 0.269 84 T C 1.271 176.029 174.700 0.097 0.000 1.042 84 T CA 1.565 63.717 62.100 0.086 0.000 1.140 84 T CB -0.158 68.757 68.868 0.078 0.000 0.864 84 T HN 0.683 nan 8.240 nan 0.000 0.455 85 E N 1.751 122.001 120.200 0.085 0.000 2.396 85 E HA -0.188 4.162 4.350 0.001 0.000 0.200 85 E C 0.986 177.658 176.600 0.120 0.000 1.023 85 E CA 1.176 57.627 56.400 0.086 0.000 0.857 85 E CB -0.461 29.276 29.700 0.061 0.000 0.775 85 E HN 0.560 nan 8.360 nan 0.000 0.525 86 D N 1.271 121.765 120.400 0.156 0.000 2.349 86 D HA 0.016 4.656 4.640 0.001 0.000 0.215 86 D C 0.007 176.491 176.300 0.307 0.000 1.016 86 D CA 0.317 54.473 54.000 0.261 0.000 0.870 86 D CB 0.166 41.147 40.800 0.301 0.000 0.917 86 D HN 0.051 nan 8.370 nan 0.000 0.524 87 T N 0.819 115.498 114.554 0.208 0.000 2.902 87 T HA 0.444 4.795 4.350 0.001 0.000 0.301 87 T C 0.609 175.435 174.700 0.210 0.000 1.012 87 T CA 0.183 62.400 62.100 0.194 0.000 1.151 87 T CB 1.297 70.247 68.868 0.136 0.000 0.946 87 T HN 0.230 nan 8.240 nan 0.000 0.542 88 G N 1.901 110.849 108.800 0.247 0.000 2.316 88 G HA2 0.389 4.350 3.960 0.001 0.000 0.296 88 G HA3 0.389 4.350 3.960 0.001 0.000 0.296 88 G C -1.822 173.197 174.900 0.198 0.000 1.399 88 G CA -1.001 44.193 45.100 0.157 0.000 0.833 88 G HN 0.550 nan 8.290 nan 0.000 0.565 89 I N 0.861 121.470 120.570 0.065 0.000 2.325 89 I HA 0.330 4.501 4.170 0.001 0.000 0.291 89 I C -0.724 175.353 176.117 -0.067 0.000 1.019 89 I CA -0.900 60.394 61.300 -0.009 0.000 1.302 89 I CB 0.486 38.391 38.000 -0.158 0.000 1.401 89 I HN 0.341 nan 8.210 nan 0.000 0.485 90 Y N 6.655 126.913 120.300 -0.069 0.000 2.353 90 Y HA 0.374 4.924 4.550 0.001 0.000 0.340 90 Y C -0.327 175.688 175.900 0.192 0.000 0.972 90 Y CA -0.374 57.811 58.100 0.141 0.000 1.157 90 Y CB 0.814 39.331 38.460 0.095 0.000 1.157 90 Y HN 0.334 nan 8.280 nan 0.000 0.495 91 Y N 1.144 121.746 120.300 0.504 0.000 2.360 91 Y HA 0.402 4.953 4.550 0.001 0.000 0.337 91 Y C 0.131 176.181 175.900 0.250 0.000 1.039 91 Y CA -1.046 57.304 58.100 0.417 0.000 1.109 91 Y CB 1.026 39.787 38.460 0.501 0.000 1.201 91 Y HN 0.492 nan 8.280 nan 0.000 0.458 92 c N 4.200 122.841 118.600 0.068 0.000 2.632 92 c HA 0.221 4.791 4.570 0.001 0.000 0.415 92 c C -0.191 173.894 174.090 -0.009 0.000 1.332 92 c CA -0.326 55.798 56.329 -0.342 0.000 1.874 92 c CB -1.531 40.685 42.510 -0.490 0.000 2.596 92 c HN 0.628 nan 8.230 nan 0.000 0.590 93 F N 4.857 124.611 119.950 -0.327 0.000 2.553 93 F HA 0.550 5.077 4.527 0.001 0.000 0.335 93 F C -0.968 174.658 175.800 -0.290 0.000 1.148 93 F CA -1.264 56.448 58.000 -0.479 0.000 0.963 93 F CB 0.535 39.094 39.000 -0.735 0.000 1.217 93 F HN 0.308 nan 8.300 nan 0.000 0.441 94 L N 8.765 129.665 121.223 -0.540 0.000 2.312 94 L HA 0.390 4.730 4.340 0.001 0.000 0.287 94 L C -2.128 174.266 176.870 -0.793 0.000 1.091 94 L CA -1.915 52.661 54.840 -0.440 0.000 0.846 94 L CB -0.144 41.834 42.059 -0.134 0.000 1.219 94 L HN 0.379 nan 8.230 nan 0.000 0.439 95 P HA 0.123 nan 4.420 nan 0.000 0.267 95 P C -0.294 176.769 177.300 -0.395 0.000 1.205 95 P CA 0.102 62.685 63.100 -0.862 0.000 0.765 95 P CB 0.631 32.149 31.700 -0.304 0.000 0.828 102 Y N -0.420 119.848 120.300 -0.054 0.000 2.442 102 Y HA 0.573 5.124 4.550 0.001 0.000 0.344 102 Y C -0.885 175.035 175.900 0.033 0.000 0.976 102 Y CA -1.071 57.048 58.100 0.033 0.000 1.040 102 Y CB 1.398 39.814 38.460 -0.074 0.000 1.228 102 Y HN -0.268 nan 8.280 nan 0.000 0.451 103 W N 0.994 122.462 121.300 0.280 0.000 2.689 103 W HA 0.714 5.374 4.660 0.001 0.000 0.340 103 W C 0.488 177.119 176.519 0.186 0.000 1.060 103 W CA -0.908 56.571 57.345 0.225 0.000 1.218 103 W CB 1.601 31.093 29.460 0.054 0.000 1.410 103 W HN 0.724 nan 8.180 nan 0.000 0.528 104 G N 0.667 109.749 108.800 0.470 0.000 2.504 104 G HA2 0.228 4.188 3.960 0.001 0.000 0.257 104 G HA3 0.228 4.188 3.960 0.001 0.000 0.257 104 G C 0.053 175.217 174.900 0.441 0.000 1.451 104 G CA -0.171 45.142 45.100 0.355 0.000 1.059 104 G HN 0.484 nan 8.290 nan 0.000 0.550 105 Q N -0.857 119.131 119.800 0.313 0.000 2.384 105 Q HA 0.381 4.722 4.340 0.001 0.000 0.207 105 Q C 0.916 177.020 176.000 0.174 0.000 0.904 105 Q CA 0.678 56.635 55.803 0.257 0.000 0.933 105 Q CB 0.737 29.555 28.738 0.134 0.000 1.077 105 Q HN 1.156 nan 8.270 nan 0.000 0.522 106 G N 0.100 108.937 108.800 0.062 0.000 2.767 106 G HA2 -0.142 3.818 3.960 0.001 0.000 0.686 106 G HA3 -0.142 3.818 3.960 0.001 0.000 0.686 106 G C -0.575 174.266 174.900 -0.099 0.000 1.213 106 G CA -0.178 44.711 45.100 -0.351 0.000 0.803 106 G HN 0.085 nan 8.290 nan 0.000 0.603 107 T N 0.123 114.663 114.554 -0.024 0.000 2.861 107 T HA 0.699 5.049 4.350 0.001 0.000 0.287 107 T C 0.300 175.003 174.700 0.004 0.000 1.003 107 T CA 0.540 62.640 62.100 -0.000 0.000 0.977 107 T CB 1.584 70.471 68.868 0.031 0.000 0.996 107 T HN 1.546 nan 8.240 nan 0.000 0.448 108 S N 2.813 118.496 115.700 -0.029 0.000 2.525 108 S HA 0.672 5.143 4.470 0.001 0.000 0.278 108 S C -0.764 173.814 174.600 -0.038 0.000 1.234 108 S CA -0.507 57.687 58.200 -0.010 0.000 1.058 108 S CB 0.417 63.589 63.200 -0.047 0.000 0.983 108 S HN 0.588 nan 8.310 nan 0.000 0.495 109 V N 4.966 124.882 119.914 0.004 0.000 2.483 109 V HA 0.440 4.560 4.120 0.001 0.000 0.297 109 V C -0.214 175.881 176.094 0.000 0.000 1.027 109 V CA -0.636 61.617 62.300 -0.078 0.000 0.855 109 V CB 1.955 33.616 31.823 -0.269 0.000 0.995 109 V HN 0.942 nan 8.190 nan 0.000 0.424 110 T N 4.475 119.014 114.554 -0.026 0.000 2.797 110 T HA 0.600 4.950 4.350 0.001 0.000 0.279 110 T C -0.413 174.309 174.700 0.036 0.000 0.991 110 T CA -0.403 61.705 62.100 0.013 0.000 0.979 110 T CB 1.680 70.521 68.868 -0.044 0.000 0.943 110 T HN 0.334 nan 8.240 nan 0.000 0.444 111 V N 3.015 122.975 119.914 0.077 0.000 2.378 111 V HA 0.779 4.900 4.120 0.001 0.000 0.288 111 V C -0.060 176.104 176.094 0.116 0.000 1.016 111 V CA -0.502 61.846 62.300 0.080 0.000 0.840 111 V CB 1.253 33.123 31.823 0.077 0.000 0.994 111 V HN 0.925 nan 8.190 nan 0.000 0.431 112 S N 2.599 118.375 115.700 0.127 0.000 2.537 112 S HA 0.370 4.841 4.470 0.001 0.000 0.271 112 S C 0.631 175.300 174.600 0.114 0.000 1.148 112 S CA 0.143 58.442 58.200 0.165 0.000 0.868 112 S CB 2.149 65.551 63.200 0.337 0.000 1.115 112 S HN 0.950 nan 8.310 nan 0.000 0.461 113 S N 2.167 117.908 115.700 0.068 0.000 2.593 113 S HA 0.484 4.954 4.470 0.001 0.000 0.217 113 S C 0.785 175.385 174.600 0.001 0.000 0.966 113 S CA 0.183 58.401 58.200 0.030 0.000 0.914 113 S CB -0.126 63.079 63.200 0.008 0.000 0.776 113 S HN 1.068 nan 8.310 nan 0.000 0.523 114 A N 1.436 124.247 122.820 -0.015 0.000 2.271 114 A HA 0.687 5.007 4.320 0.001 0.000 0.288 114 A C -0.177 177.426 177.584 0.031 0.000 1.094 114 A CA -0.760 51.199 52.037 -0.130 0.000 0.828 114 A CB 0.448 19.114 19.000 -0.556 0.000 1.091 114 A HN 0.399 nan 8.150 nan 0.000 0.493 115 K N 0.580 120.987 120.400 0.012 0.000 2.118 115 K HA 0.483 4.804 4.320 0.001 0.000 0.267 115 K C -0.232 176.524 176.600 0.260 0.000 0.991 115 K CA -0.161 56.194 56.287 0.114 0.000 0.916 115 K CB 0.976 33.512 32.500 0.060 0.000 1.041 115 K HN 0.568 nan 8.250 nan 0.000 0.455 116 T N 2.214 116.926 114.554 0.262 0.000 2.888 116 T HA 0.134 4.485 4.350 0.001 0.000 0.301 116 T C -0.245 174.614 174.700 0.265 0.000 1.001 116 T CA 0.091 62.376 62.100 0.310 0.000 1.147 116 T CB 0.147 69.128 68.868 0.189 0.000 0.931 116 T HN 0.454 nan 8.240 nan 0.000 0.541 117 T N 6.567 121.321 114.554 0.334 0.000 2.881 117 T HA 0.487 4.837 4.350 0.001 0.000 0.290 117 T C -2.489 172.352 174.700 0.234 0.000 1.000 117 T CA -1.252 60.986 62.100 0.231 0.000 0.978 117 T CB 1.986 70.964 68.868 0.183 0.000 0.997 117 T HN 0.347 nan 8.240 nan 0.000 0.443 118 P HA 0.385 nan 4.420 nan 0.000 0.276 118 P C -2.798 174.476 177.300 -0.043 0.000 1.252 118 P CA -1.857 61.286 63.100 0.071 0.000 0.802 118 P CB -0.002 31.754 31.700 0.093 0.000 1.035 119 P HA 0.151 nan 4.420 nan 0.000 0.276 119 P C -0.499 176.724 177.300 -0.129 0.000 1.244 119 P CA -0.188 62.842 63.100 -0.118 0.000 0.801 119 P CB 0.529 32.049 31.700 -0.299 0.000 1.006 120 S N 0.453 116.060 115.700 -0.155 0.000 2.457 120 S HA 0.351 4.821 4.470 0.001 0.000 0.289 120 S C -0.058 174.199 174.600 -0.571 0.000 1.163 120 S CA -0.552 57.439 58.200 -0.348 0.000 1.078 120 S CB 0.420 63.420 63.200 -0.334 0.000 0.987 120 S HN 0.180 nan 8.310 nan 0.000 0.482 121 V N 4.989 124.580 119.914 -0.538 0.000 2.384 121 V HA 0.425 4.545 4.120 0.001 0.000 0.287 121 V C -1.253 174.597 176.094 -0.407 0.000 1.020 121 V CA -0.705 61.348 62.300 -0.411 0.000 0.850 121 V CB 0.282 31.965 31.823 -0.233 0.000 0.987 121 V HN 0.745 nan 8.190 nan 0.000 0.436 122 Y N 5.976 126.287 120.300 0.017 0.000 2.377 122 Y HA 0.577 5.128 4.550 0.001 0.000 0.339 122 Y C -2.166 173.761 175.900 0.046 0.000 1.011 122 Y CA -3.373 54.747 58.100 0.033 0.000 1.093 122 Y CB 1.677 40.161 38.460 0.040 0.000 1.201 122 Y HN 0.416 nan 8.280 nan 0.000 0.455 123 P HA 0.217 nan 4.420 nan 0.000 0.275 123 P C -0.922 176.476 177.300 0.164 0.000 1.228 123 P CA -0.114 63.090 63.100 0.174 0.000 0.786 123 P CB 1.327 33.124 31.700 0.162 0.000 0.927 124 L N 2.238 123.551 121.223 0.149 0.000 2.318 124 L HA 0.647 4.987 4.340 0.001 0.000 0.277 124 L C 0.221 177.121 176.870 0.050 0.000 1.008 124 L CA -0.531 54.372 54.840 0.105 0.000 0.846 124 L CB 1.291 43.419 42.059 0.115 0.000 1.220 124 L HN 0.404 nan 8.230 nan 0.000 0.423 125 A N 4.402 127.255 122.820 0.055 0.000 2.401 125 A HA 0.907 5.227 4.320 0.001 0.000 0.310 125 A C -2.605 175.016 177.584 0.062 0.000 1.075 125 A CA -1.536 50.524 52.037 0.039 0.000 0.746 125 A CB 1.058 20.160 19.000 0.170 0.000 1.277 125 A HN 0.426 nan 8.150 nan 0.000 0.425 126 P HA 0.251 nan 4.420 nan 0.000 0.262 126 P C 0.887 178.248 177.300 0.101 0.000 1.182 126 P CA 0.704 63.852 63.100 0.080 0.000 0.761 126 P CB 0.458 32.223 31.700 0.108 0.000 0.795 137 M N 2.616 122.223 119.600 0.012 0.000 2.423 137 M HA 0.670 5.151 4.480 0.001 0.000 0.335 137 M C -0.470 175.833 176.300 0.005 0.000 1.177 137 M CA -0.672 54.628 55.300 -0.000 0.000 1.038 137 M CB 1.325 33.916 32.600 -0.015 0.000 1.641 137 M HN 0.240 nan 8.290 nan 0.000 0.455 138 V N 1.879 121.786 119.914 -0.013 0.000 2.656 138 V HA 0.636 4.757 4.120 0.001 0.000 0.307 138 V C -0.778 175.237 176.094 -0.131 0.000 1.051 138 V CA -0.196 62.082 62.300 -0.036 0.000 0.893 138 V CB 2.288 34.131 31.823 0.032 0.000 0.999 138 V HN 0.937 nan 8.190 nan 0.000 0.426 139 T N 8.238 122.711 114.554 -0.135 0.000 2.758 139 T HA 0.637 4.988 4.350 0.001 0.000 0.285 139 T C -0.306 174.255 174.700 -0.232 0.000 0.981 139 T CA -0.133 61.865 62.100 -0.170 0.000 0.965 139 T CB 0.775 69.596 68.868 -0.078 0.000 0.927 139 T HN 0.546 nan 8.240 nan 0.000 0.448 140 L N 1.767 122.788 121.223 -0.337 0.000 2.260 140 L HA 1.006 5.347 4.340 0.001 0.000 0.265 140 L C 0.726 177.493 176.870 -0.172 0.000 1.015 140 L CA -1.059 53.584 54.840 -0.330 0.000 0.826 140 L CB 1.827 43.558 42.059 -0.546 0.000 1.373 140 L HN 0.796 nan 8.230 nan 0.000 0.450 141 G N -1.212 107.617 108.800 0.047 0.000 2.488 141 G HA2 0.505 4.466 3.960 0.001 0.000 0.301 141 G HA3 0.505 4.466 3.960 0.001 0.000 0.301 141 G C -2.323 172.853 174.900 0.460 0.000 1.339 141 G CA -0.344 44.955 45.100 0.331 0.000 0.803 141 G HN 0.578 nan 8.290 nan 0.000 0.482 142 c N -0.434 118.411 118.600 0.409 0.000 2.547 142 c HA 0.728 5.299 4.570 0.001 0.000 0.313 142 c C -0.519 173.670 174.090 0.165 0.000 1.191 142 c CA -0.563 55.874 56.329 0.180 0.000 1.474 142 c CB 0.813 43.284 42.510 -0.066 0.000 2.081 142 c HN 0.804 nan 8.230 nan 0.000 0.476 143 L N 4.614 125.930 121.223 0.155 0.000 2.282 143 L HA 0.777 5.117 4.340 0.001 0.000 0.288 143 L C -0.743 176.181 176.870 0.090 0.000 1.033 143 L CA 0.171 55.114 54.840 0.171 0.000 0.807 143 L CB 1.259 43.463 42.059 0.242 0.000 1.209 143 L HN 0.495 nan 8.230 nan 0.000 0.423 144 V N 5.612 125.578 119.914 0.088 0.000 2.350 144 V HA 0.540 4.661 4.120 0.001 0.000 0.285 144 V C -0.193 176.009 176.094 0.181 0.000 1.014 144 V CA -0.655 61.662 62.300 0.029 0.000 0.831 144 V CB 1.163 32.967 31.823 -0.033 0.000 1.000 144 V HN 0.787 nan 8.190 nan 0.000 0.433 145 K N 2.656 123.133 120.400 0.129 0.000 2.426 145 K HA 0.680 5.001 4.320 0.001 0.000 0.251 145 K C 0.654 177.356 176.600 0.170 0.000 0.941 145 K CA 0.118 56.516 56.287 0.184 0.000 0.808 145 K CB 1.979 34.605 32.500 0.209 0.000 1.265 145 K HN 0.867 nan 8.250 nan 0.000 0.432 146 G N 1.937 110.813 108.800 0.127 0.000 2.137 146 G HA2 -0.263 3.697 3.960 0.001 0.000 0.237 146 G HA3 -0.263 3.697 3.960 0.001 0.000 0.237 146 G C -0.725 174.248 174.900 0.120 0.000 1.002 146 G CA 0.890 46.042 45.100 0.088 0.000 0.702 146 G HN 0.605 nan 8.290 nan 0.000 0.515 147 Y N -1.652 118.682 120.300 0.057 0.000 2.567 147 Y HA 0.882 5.433 4.550 0.001 0.000 0.333 147 Y C -0.494 175.587 175.900 0.302 0.000 1.106 147 Y CA -3.017 55.102 58.100 0.031 0.000 1.157 147 Y CB 1.463 39.751 38.460 -0.287 0.000 1.277 147 Y HN 0.496 nan 8.280 nan 0.000 0.490 148 F N 3.024 123.128 119.950 0.256 0.000 2.672 148 F HA 0.587 5.115 4.527 0.001 0.000 0.311 148 F C -3.008 173.053 175.800 0.436 0.000 1.113 148 F CA -2.117 56.081 58.000 0.331 0.000 0.996 148 F CB 2.183 41.280 39.000 0.161 0.000 1.286 148 F HN 0.475 nan 8.300 nan 0.000 0.441 149 P HA 0.176 nan 4.420 nan 0.000 0.282 149 P C -0.846 176.380 177.300 -0.123 0.000 1.287 149 P CA -0.180 62.355 63.100 -0.941 0.000 0.792 149 P CB 0.930 32.109 31.700 -0.868 0.000 1.163 150 E N 0.362 120.360 120.200 -0.337 0.000 2.425 150 E HA 0.130 4.481 4.350 0.001 0.000 0.258 150 E C -1.730 174.799 176.600 -0.118 0.000 1.151 150 E CA -0.843 55.431 56.400 -0.209 0.000 0.958 150 E CB -0.382 29.051 29.700 -0.446 0.000 0.968 150 E HN 0.437 nan 8.360 nan 0.000 0.451 151 P HA 0.208 nan 4.420 nan 0.000 0.283 151 P C -0.687 176.608 177.300 -0.008 0.000 1.278 151 P CA -0.473 62.599 63.100 -0.046 0.000 0.834 151 P CB 1.090 32.755 31.700 -0.058 0.000 1.150 152 V N -3.092 116.763 119.914 -0.098 0.000 2.960 152 V HA 0.871 4.992 4.120 0.001 0.000 0.315 152 V C -0.302 175.718 176.094 -0.124 0.000 1.087 152 V CA -0.759 61.436 62.300 -0.175 0.000 0.982 152 V CB 1.307 32.847 31.823 -0.471 0.000 1.039 152 V HN 0.772 nan 8.190 nan 0.000 0.437 153 T N 0.010 114.494 114.554 -0.117 0.000 2.812 153 T HA 0.775 5.125 4.350 0.001 0.000 0.282 153 T C -0.749 173.876 174.700 -0.125 0.000 0.990 153 T CA -0.625 61.418 62.100 -0.094 0.000 0.960 153 T CB 1.304 70.132 68.868 -0.067 0.000 0.948 153 T HN 0.868 nan 8.240 nan 0.000 0.438 154 V N 4.155 123.995 119.914 -0.122 0.000 2.459 154 V HA 0.762 4.882 4.120 0.001 0.000 0.295 154 V C 0.583 176.574 176.094 -0.171 0.000 1.029 154 V CA -0.576 61.611 62.300 -0.189 0.000 0.874 154 V CB 1.577 33.290 31.823 -0.184 0.000 0.985 154 V HN 1.263 nan 8.190 nan 0.000 0.438 155 T N 0.301 114.706 114.554 -0.248 0.000 2.907 155 T HA 0.730 5.080 4.350 0.001 0.000 0.290 155 T C -1.356 173.152 174.700 -0.321 0.000 1.066 155 T CA -0.776 61.232 62.100 -0.154 0.000 1.012 155 T CB 1.848 70.677 68.868 -0.065 0.000 1.184 155 T HN 0.447 nan 8.240 nan 0.000 0.522 156 W N 0.696 121.976 121.300 -0.032 0.000 2.656 156 W HA 0.541 5.201 4.660 0.001 0.000 0.327 156 W C -0.094 176.414 176.519 -0.018 0.000 1.041 156 W CA -0.446 56.883 57.345 -0.028 0.000 1.229 156 W CB 1.015 30.451 29.460 -0.040 0.000 1.397 156 W HN 0.791 nan 8.180 nan 0.000 0.479 157 N N 1.892 120.717 118.700 0.208 0.000 2.714 157 N HA -0.242 4.498 4.740 0.001 0.000 0.252 157 N C 0.168 175.720 175.510 0.069 0.000 1.014 157 N CA 1.689 54.814 53.050 0.126 0.000 0.735 157 N CB -1.672 36.896 38.487 0.136 0.000 0.924 157 N HN 0.539 nan 8.380 nan 0.000 0.540 158 S N -3.061 112.658 115.700 0.031 0.000 3.587 158 S HA -0.148 4.323 4.470 0.001 0.000 0.337 158 S C 1.394 176.006 174.600 0.020 0.000 1.119 158 S CA 1.762 59.968 58.200 0.009 0.000 0.976 158 S CB -1.552 61.653 63.200 0.008 0.000 0.922 158 S HN 1.647 nan 8.310 nan 0.000 0.503 159 G N -0.283 108.541 108.800 0.041 0.000 2.213 159 G HA2 -0.328 3.632 3.960 0.001 0.000 0.236 159 G HA3 -0.328 3.632 3.960 0.001 0.000 0.236 159 G C 0.866 175.795 174.900 0.050 0.000 0.991 159 G CA 0.779 45.905 45.100 0.044 0.000 0.629 159 G HN 1.689 nan 8.290 nan 0.000 0.517 160 S N -0.674 115.058 115.700 0.052 0.000 2.522 160 S HA 0.396 4.866 4.470 0.001 0.000 0.227 160 S C 0.958 175.586 174.600 0.047 0.000 0.986 160 S CA 0.659 58.885 58.200 0.043 0.000 0.929 160 S CB 0.312 63.535 63.200 0.039 0.000 0.769 160 S HN 0.784 nan 8.310 nan 0.000 0.529 161 L N 2.481 123.749 121.223 0.075 0.000 2.301 161 L HA 0.421 4.761 4.340 0.001 0.000 0.278 161 L C 0.398 177.301 176.870 0.055 0.000 1.022 161 L CA -0.202 54.672 54.840 0.057 0.000 0.854 161 L CB 1.440 43.550 42.059 0.085 0.000 1.226 161 L HN 0.429 nan 8.230 nan 0.000 0.429 162 S N 0.154 115.859 115.700 0.008 0.000 2.670 162 S HA 0.041 4.512 4.470 0.001 0.000 0.241 162 S C 0.801 175.368 174.600 -0.055 0.000 1.077 162 S CA -0.010 58.189 58.200 -0.002 0.000 0.899 162 S CB 0.308 63.512 63.200 0.006 0.000 0.835 162 S HN 0.541 nan 8.310 nan 0.000 0.481 163 S N 1.418 117.078 115.700 -0.066 0.000 2.549 163 S HA 0.457 4.927 4.470 0.001 0.000 0.283 163 S C 1.230 175.738 174.600 -0.153 0.000 1.320 163 S CA 0.651 58.795 58.200 -0.093 0.000 1.058 163 S CB -0.113 63.045 63.200 -0.070 0.000 0.882 163 S HN 1.750 nan 8.310 nan 0.000 0.498 164 G N 2.368 111.051 108.800 -0.194 0.000 2.137 164 G HA2 -0.182 3.779 3.960 0.001 0.000 0.237 164 G HA3 -0.182 3.779 3.960 0.001 0.000 0.237 164 G C -0.135 174.525 174.900 -0.399 0.000 1.002 164 G CA 0.055 44.991 45.100 -0.274 0.000 0.702 164 G HN 1.167 nan 8.290 nan 0.000 0.515 165 V N 2.257 121.944 119.914 -0.379 0.000 2.417 165 V HA 0.591 4.711 4.120 0.001 0.000 0.291 165 V C -0.116 175.740 176.094 -0.397 0.000 1.024 165 V CA -1.045 61.041 62.300 -0.356 0.000 0.861 165 V CB 1.612 33.344 31.823 -0.151 0.000 0.985 165 V HN 0.358 nan 8.190 nan 0.000 0.436 166 H N 2.162 121.122 119.070 -0.182 0.000 2.489 166 H HA 0.531 5.087 4.556 0.001 0.000 0.343 166 H C -0.454 174.629 175.328 -0.407 0.000 1.086 166 H CA -0.448 55.393 56.048 -0.346 0.000 1.198 166 H CB 2.134 31.549 29.762 -0.577 0.000 1.490 166 H HN 0.524 nan 8.280 nan 0.000 0.504 167 T N 4.414 118.829 114.554 -0.232 0.000 2.792 167 T HA 0.349 4.699 4.350 0.001 0.000 0.280 167 T C 0.019 174.572 174.700 -0.245 0.000 0.990 167 T CA -0.575 61.423 62.100 -0.170 0.000 0.960 167 T CB 0.377 69.241 68.868 -0.006 0.000 0.939 167 T HN 0.200 nan 8.240 nan 0.000 0.439 168 F N 3.361 123.376 119.950 0.108 0.000 2.385 168 F HA 0.416 4.944 4.527 0.001 0.000 0.336 168 F C -1.773 174.074 175.800 0.078 0.000 1.100 168 F CA -2.498 55.550 58.000 0.080 0.000 1.116 168 F CB 0.256 39.300 39.000 0.072 0.000 1.166 168 F HN 0.318 nan 8.300 nan 0.000 0.511 169 P HA 0.071 nan 4.420 nan 0.000 0.265 169 P C -0.748 176.668 177.300 0.192 0.000 1.187 169 P CA -0.172 63.027 63.100 0.166 0.000 0.766 169 P CB 0.426 32.207 31.700 0.135 0.000 0.820 170 A N 2.779 125.704 122.820 0.175 0.000 2.425 170 A HA 0.373 4.694 4.320 0.001 0.000 0.242 170 A C -0.129 177.612 177.584 0.262 0.000 1.077 170 A CA -0.141 52.035 52.037 0.232 0.000 0.781 170 A CB 0.170 19.281 19.000 0.185 0.000 1.020 170 A HN 0.455 nan 8.150 nan 0.000 0.494 171 V N 3.442 123.513 119.914 0.262 0.000 2.604 171 V HA 0.596 4.717 4.120 0.001 0.000 0.305 171 V C -0.818 175.331 176.094 0.092 0.000 1.043 171 V CA -0.860 61.550 62.300 0.183 0.000 0.888 171 V CB 1.571 33.446 31.823 0.088 0.000 0.995 171 V HN 0.915 nan 8.190 nan 0.000 0.429 172 L N 5.898 127.076 121.223 -0.075 0.000 2.276 172 L HA 0.569 4.909 4.340 0.001 0.000 0.286 172 L C -0.253 176.494 176.870 -0.205 0.000 1.061 172 L CA 0.769 55.366 54.840 -0.404 0.000 0.807 172 L CB 1.031 42.812 42.059 -0.463 0.000 1.177 172 L HN 0.850 nan 8.230 nan 0.000 0.429 173 Q N 3.164 122.841 119.800 -0.204 0.000 2.271 173 Q HA 0.315 4.656 4.340 0.001 0.000 0.268 173 Q C -0.546 175.374 176.000 -0.132 0.000 1.021 173 Q CA -0.301 55.427 55.803 -0.126 0.000 0.802 173 Q CB 1.715 30.409 28.738 -0.073 0.000 1.282 173 Q HN 0.795 nan 8.270 nan 0.000 0.431 174 S N 3.450 119.079 115.700 -0.117 0.000 3.706 174 S HA -0.182 4.288 4.470 0.001 0.000 0.363 174 S C 0.123 174.631 174.600 -0.154 0.000 0.999 174 S CA 1.150 59.284 58.200 -0.111 0.000 1.143 174 S CB -1.043 62.109 63.200 -0.079 0.000 0.902 174 S HN 1.037 nan 8.310 nan 0.000 0.476 175 D N -1.438 118.834 120.400 -0.212 0.000 2.911 175 D HA -0.176 4.465 4.640 0.001 0.000 0.199 175 D C -0.260 175.842 176.300 -0.329 0.000 1.041 175 D CA 1.913 55.727 54.000 -0.310 0.000 1.013 175 D CB -0.917 39.709 40.800 -0.290 0.000 1.093 175 D HN 0.736 nan 8.370 nan 0.000 0.431 176 L N -0.137 120.929 121.223 -0.262 0.000 2.388 176 L HA 0.517 4.858 4.340 0.001 0.000 0.264 176 L C -0.370 176.298 176.870 -0.336 0.000 0.998 176 L CA -1.050 53.674 54.840 -0.193 0.000 0.817 176 L CB 1.652 43.653 42.059 -0.096 0.000 1.338 176 L HN -0.182 nan 8.230 nan 0.000 0.414 177 Y N -0.015 120.071 120.300 -0.357 0.000 2.376 177 Y HA 0.535 5.086 4.550 0.001 0.000 0.325 177 Y C 0.317 175.998 175.900 -0.364 0.000 1.199 177 Y CA -0.318 57.494 58.100 -0.480 0.000 1.206 177 Y CB 2.144 40.028 38.460 -0.960 0.000 1.229 177 Y HN 0.369 nan 8.280 nan 0.000 0.480 178 T N 4.547 119.149 114.554 0.081 0.000 2.886 178 T HA 0.671 5.022 4.350 0.001 0.000 0.292 178 T C -1.364 173.486 174.700 0.251 0.000 1.012 178 T CA -0.660 61.546 62.100 0.177 0.000 0.982 178 T CB 1.066 70.002 68.868 0.113 0.000 1.018 178 T HN 0.472 nan 8.240 nan 0.000 0.451 179 L N 0.235 121.636 121.223 0.296 0.000 2.502 179 L HA 1.036 5.377 4.340 0.001 0.000 0.253 179 L C -0.635 176.373 176.870 0.230 0.000 1.070 179 L CA -0.987 54.007 54.840 0.257 0.000 0.871 179 L CB 1.536 43.756 42.059 0.267 0.000 1.487 179 L HN 0.660 nan 8.230 nan 0.000 0.408 180 S N -0.815 115.060 115.700 0.292 0.000 2.588 180 S HA 0.878 5.348 4.470 0.001 0.000 0.275 180 S C -0.833 174.034 174.600 0.445 0.000 1.130 180 S CA -0.465 57.929 58.200 0.323 0.000 0.855 180 S CB 1.413 64.782 63.200 0.282 0.000 1.116 180 S HN 1.068 nan 8.310 nan 0.000 0.472 181 S N 0.522 116.453 115.700 0.385 0.000 2.521 181 S HA 0.749 5.219 4.470 0.001 0.000 0.295 181 S C -0.875 174.008 174.600 0.473 0.000 1.098 181 S CA -0.465 57.972 58.200 0.396 0.000 0.999 181 S CB 1.517 64.960 63.200 0.405 0.000 1.034 181 S HN 0.979 nan 8.310 nan 0.000 0.483 182 S N 3.127 119.009 115.700 0.303 0.000 2.472 182 S HA 0.782 5.253 4.470 0.001 0.000 0.303 182 S C -1.086 173.387 174.600 -0.213 0.000 1.099 182 S CA -0.528 57.755 58.200 0.137 0.000 1.077 182 S CB 1.355 64.720 63.200 0.274 0.000 1.031 182 S HN 0.804 nan 8.310 nan 0.000 0.487 183 V N 4.304 123.909 119.914 -0.515 0.000 2.709 183 V HA 0.708 4.828 4.120 0.001 0.000 0.308 183 V C -0.850 174.957 176.094 -0.477 0.000 1.062 183 V CA -0.205 61.663 62.300 -0.720 0.000 0.901 183 V CB 2.313 33.293 31.823 -1.406 0.000 1.003 183 V HN 1.006 nan 8.190 nan 0.000 0.425 184 T N 6.340 120.681 114.554 -0.354 0.000 2.770 184 T HA 0.654 5.005 4.350 0.001 0.000 0.283 184 T C -0.445 174.126 174.700 -0.214 0.000 0.988 184 T CA -0.289 61.669 62.100 -0.238 0.000 0.957 184 T CB 1.224 69.999 68.868 -0.156 0.000 0.930 184 T HN 1.020 nan 8.240 nan 0.000 0.443 185 V N 1.497 121.303 119.914 -0.181 0.000 3.074 185 V HA 0.836 4.957 4.120 0.001 0.000 0.314 185 V C -3.037 173.030 176.094 -0.044 0.000 1.117 185 V CA -3.487 58.745 62.300 -0.113 0.000 1.014 185 V CB 1.654 33.412 31.823 -0.108 0.000 1.057 185 V HN 0.449 nan 8.190 nan 0.000 0.438 186 P HA 0.289 nan 4.420 nan 0.000 0.271 186 P C 0.763 178.098 177.300 0.058 0.000 1.220 186 P CA 0.179 63.288 63.100 0.016 0.000 0.768 186 P CB 1.055 32.763 31.700 0.014 0.000 0.848 187 S N 1.884 117.624 115.700 0.065 0.000 2.423 187 S HA -0.189 4.281 4.470 0.001 0.000 0.238 187 S C 1.810 176.474 174.600 0.106 0.000 1.028 187 S CA 1.981 60.247 58.200 0.111 0.000 1.000 187 S CB -0.783 62.468 63.200 0.084 0.000 0.797 187 S HN 0.704 nan 8.310 nan 0.000 0.487 188 S N 1.350 117.089 115.700 0.066 0.000 2.481 188 S HA -0.085 4.386 4.470 0.001 0.000 0.231 188 S C 1.834 176.466 174.600 0.053 0.000 0.996 188 S CA 1.239 59.467 58.200 0.046 0.000 0.942 188 S CB -0.769 62.448 63.200 0.028 0.000 0.768 188 S HN 0.704 nan 8.310 nan 0.000 0.520 189 T N -3.896 110.709 114.554 0.085 0.000 3.054 189 T HA 0.156 4.507 4.350 0.001 0.000 0.259 189 T C -0.040 174.762 174.700 0.169 0.000 1.092 189 T CA -0.307 61.852 62.100 0.098 0.000 1.121 189 T CB -0.361 68.559 68.868 0.086 0.000 0.912 189 T HN 0.568 nan 8.240 nan 0.000 0.489 190 W N 2.819 124.115 121.300 -0.007 0.000 2.702 190 W HA 0.554 5.214 4.660 0.001 0.000 0.331 190 W C -2.493 174.028 176.519 0.003 0.000 1.049 190 W CA -2.546 54.798 57.345 -0.000 0.000 1.230 190 W CB 2.189 31.644 29.460 -0.007 0.000 1.408 190 W HN -0.194 nan 8.180 nan 0.000 0.492 191 P HA -0.001 nan 4.420 nan 0.000 0.256 191 P C 0.905 177.983 177.300 -0.370 0.000 1.384 191 P CA 0.609 63.049 63.100 -1.100 0.000 0.879 191 P CB 0.110 31.078 31.700 -1.219 0.000 1.403 192 S N -0.879 114.710 115.700 -0.184 0.000 2.368 192 S HA -0.087 4.383 4.470 0.001 0.000 0.224 192 S C 0.737 175.324 174.600 -0.023 0.000 1.029 192 S CA 0.683 58.833 58.200 -0.084 0.000 0.988 192 S CB -0.631 62.541 63.200 -0.046 0.000 0.838 192 S HN 0.191 nan 8.310 nan 0.000 0.462 193 E N 1.903 122.122 120.200 0.032 0.000 2.214 193 E HA 0.455 4.806 4.350 0.001 0.000 0.274 193 E C -0.182 176.507 176.600 0.147 0.000 0.977 193 E CA -0.384 56.062 56.400 0.076 0.000 0.827 193 E CB 1.442 31.193 29.700 0.085 0.000 1.130 193 E HN 0.417 nan 8.360 nan 0.000 0.394 194 T N -1.206 113.431 114.554 0.137 0.000 2.913 194 T HA 0.412 4.762 4.350 0.001 0.000 0.297 194 T C -0.053 174.791 174.700 0.240 0.000 1.029 194 T CA -0.761 61.454 62.100 0.192 0.000 1.104 194 T CB 0.588 69.536 68.868 0.133 0.000 0.964 194 T HN 0.126 nan 8.240 nan 0.000 0.532 195 V N 2.953 123.054 119.914 0.311 0.000 2.482 195 V HA 0.517 4.637 4.120 0.001 0.000 0.295 195 V C -0.134 176.151 176.094 0.319 0.000 1.026 195 V CA -0.654 61.815 62.300 0.281 0.000 0.856 195 V CB 1.949 33.868 31.823 0.160 0.000 1.001 195 V HN 1.191 nan 8.190 nan 0.000 0.424 196 T N 3.785 118.518 114.554 0.299 0.000 2.848 196 T HA 0.380 4.730 4.350 0.001 0.000 0.285 196 T C -0.264 174.441 174.700 0.007 0.000 0.995 196 T CA -0.417 61.779 62.100 0.160 0.000 0.970 196 T CB 1.268 70.186 68.868 0.082 0.000 0.976 196 T HN 0.928 nan 8.240 nan 0.000 0.441 197 c N 3.360 121.747 118.600 -0.355 0.000 2.350 197 c HA 0.755 5.326 4.570 0.001 0.000 0.348 197 c C -0.125 173.685 174.090 -0.466 0.000 1.260 197 c CA -1.020 54.775 56.329 -0.890 0.000 1.966 197 c CB -1.023 40.572 42.510 -1.525 0.000 2.380 197 c HN 0.908 nan 8.230 nan 0.000 0.535 198 N N 1.806 120.251 118.700 -0.425 0.000 2.372 198 N HA 0.641 5.382 4.740 0.001 0.000 0.285 198 N C -1.358 173.998 175.510 -0.257 0.000 1.008 198 N CA -0.597 52.303 53.050 -0.251 0.000 0.880 198 N CB 2.027 40.413 38.487 -0.168 0.000 1.239 198 N HN 0.628 nan 8.380 nan 0.000 0.484 199 V N 1.157 120.946 119.914 -0.209 0.000 2.409 199 V HA 0.732 4.853 4.120 0.001 0.000 0.290 199 V C -0.422 175.583 176.094 -0.150 0.000 1.017 199 V CA -0.809 61.368 62.300 -0.204 0.000 0.841 199 V CB 1.135 32.819 31.823 -0.232 0.000 1.003 199 V HN 0.824 nan 8.190 nan 0.000 0.426 200 A N 3.264 126.007 122.820 -0.127 0.000 2.317 200 A HA 0.714 5.035 4.320 0.001 0.000 0.327 200 A C -0.500 177.055 177.584 -0.047 0.000 1.178 200 A CA -0.466 51.524 52.037 -0.079 0.000 0.817 200 A CB 0.615 19.572 19.000 -0.072 0.000 1.189 200 A HN 0.979 nan 8.150 nan 0.000 0.489 201 H N 4.677 123.657 119.070 -0.149 0.000 2.866 201 H HA 0.269 4.826 4.556 0.001 0.000 0.287 201 H C -2.123 173.146 175.328 -0.097 0.000 1.106 201 H CA -2.065 53.890 56.048 -0.154 0.000 1.396 201 H CB 1.724 31.392 29.762 -0.157 0.000 1.469 201 H HN 0.419 nan 8.280 nan 0.000 0.500 202 P HA -0.183 nan 4.420 nan 0.000 0.216 202 P C 1.380 178.506 177.300 -0.292 0.000 1.153 202 P CA 1.702 64.678 63.100 -0.207 0.000 0.858 202 P CB 0.122 31.726 31.700 -0.160 0.000 0.789 203 A N 0.034 122.551 122.820 -0.506 0.000 2.024 203 A HA -0.145 4.175 4.320 0.001 0.000 0.220 203 A C 2.118 179.537 177.584 -0.275 0.000 1.164 203 A CA 2.180 53.974 52.037 -0.405 0.000 0.643 203 A CB -1.254 17.484 19.000 -0.436 0.000 0.806 203 A HN 0.401 nan 8.150 nan 0.000 0.451 204 S N -2.343 113.189 115.700 -0.280 0.000 2.539 204 S HA 0.260 4.730 4.470 0.001 0.000 0.221 204 S C 0.575 175.156 174.600 -0.031 0.000 0.987 204 S CA 0.661 58.839 58.200 -0.038 0.000 0.929 204 S CB -0.207 63.090 63.200 0.162 0.000 0.832 204 S HN 0.735 nan 8.310 nan 0.000 0.492 205 S N 1.757 117.411 115.700 -0.076 0.000 3.614 205 S HA -0.143 4.327 4.470 0.001 0.000 0.360 205 S C 0.384 174.969 174.600 -0.024 0.000 1.023 205 S CA 0.987 59.157 58.200 -0.051 0.000 1.114 205 S CB -2.598 60.577 63.200 -0.042 0.000 0.907 205 S HN 1.102 nan 8.310 nan 0.000 0.470 206 T N -0.905 113.645 114.554 -0.006 0.000 2.918 206 T HA 0.723 5.074 4.350 0.001 0.000 0.286 206 T C -0.796 173.893 174.700 -0.018 0.000 1.026 206 T CA -0.952 61.148 62.100 0.001 0.000 1.031 206 T CB 2.204 71.088 68.868 0.027 0.000 1.046 206 T HN 0.323 nan 8.240 nan 0.000 0.479 207 K N 1.554 121.935 120.400 -0.032 0.000 2.601 207 K HA 0.543 4.863 4.320 0.001 0.000 0.249 207 K C -2.176 174.389 176.600 -0.058 0.000 0.966 207 K CA -0.795 55.461 56.287 -0.052 0.000 0.827 207 K CB 1.601 34.072 32.500 -0.048 0.000 1.178 207 K HN 0.516 nan 8.250 nan 0.000 0.437 208 V N 2.864 122.729 119.914 -0.082 0.000 2.604 208 V HA 0.373 4.494 4.120 0.001 0.000 0.305 208 V C -0.862 175.170 176.094 -0.104 0.000 1.043 208 V CA -0.675 61.574 62.300 -0.085 0.000 0.888 208 V CB 1.937 33.702 31.823 -0.097 0.000 0.995 208 V HN 0.772 nan 8.190 nan 0.000 0.429 209 D N 3.251 123.603 120.400 -0.081 0.000 2.185 209 D HA 0.575 5.216 4.640 0.001 0.000 0.247 209 D C -0.530 175.729 176.300 -0.068 0.000 1.027 209 D CA -0.560 53.390 54.000 -0.084 0.000 0.861 209 D CB 2.220 42.990 40.800 -0.049 0.000 1.202 209 D HN 0.352 nan 8.370 nan 0.000 0.453 210 K N 1.426 121.778 120.400 -0.079 0.000 2.579 210 K HA 0.225 4.545 4.320 0.001 0.000 0.250 210 K C -0.910 175.702 176.600 0.019 0.000 0.952 210 K CA -0.662 55.608 56.287 -0.028 0.000 0.857 210 K CB 1.135 33.611 32.500 -0.039 0.000 1.123 210 K HN 0.145 nan 8.250 nan 0.000 0.433 211 K N 5.227 125.667 120.400 0.067 0.000 2.322 211 K HA 0.243 4.564 4.320 0.001 0.000 0.283 211 K C -0.287 176.421 176.600 0.179 0.000 1.042 211 K CA -0.570 55.794 56.287 0.128 0.000 0.958 211 K CB 0.482 33.052 32.500 0.118 0.000 0.984 211 K HN 0.531 nan 8.250 nan 0.000 0.473 212 I N 6.380 127.103 120.570 0.254 0.000 2.337 212 I HA 0.093 4.263 4.170 0.001 0.000 0.291 212 I C 0.192 176.593 176.117 0.472 0.000 1.046 212 I CA -0.506 60.971 61.300 0.296 0.000 1.324 212 I CB 0.266 38.385 38.000 0.198 0.000 1.409 212 I HN 0.338 nan 8.210 nan 0.000 0.494 213 V N 5.754 125.900 119.914 0.387 0.000 2.715 213 V HA 0.730 4.850 4.120 0.001 0.000 0.310 213 V C -2.555 173.756 176.094 0.361 0.000 1.054 213 V CA -2.203 60.297 62.300 0.333 0.000 0.928 213 V CB 1.511 33.429 31.823 0.159 0.000 1.007 213 V HN 0.493 nan 8.190 nan 0.000 0.437 214 P HA 0.342 nan 4.420 nan 0.000 0.269 214 P C -0.325 177.047 177.300 0.120 0.000 1.215 214 P CA -0.106 63.083 63.100 0.149 0.000 0.780 214 P CB 0.433 32.032 31.700 -0.168 0.000 0.898 215 R N 0.000 120.581 120.500 0.136 0.000 2.786 215 R HA 0.000 4.340 4.340 0.001 0.000 0.208 215 R CA 0.000 56.155 56.100 0.092 0.000 0.921 215 R CB 0.000 30.357 30.300 0.095 0.000 0.687 215 R HN 0.000 nan 8.270 nan 0.000 0.535