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 2zc9_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF G 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.147 176.117 0.051 0.000 1.063 16 I CA 0.000 61.331 61.300 0.052 0.000 1.566 16 I CB 0.000 38.013 38.000 0.022 0.000 1.214 17 V N 5.386 125.336 119.914 0.060 0.000 2.630 17 V HA 0.667 4.747 4.120 -0.066 0.000 0.305 17 V C 0.707 176.835 176.094 0.056 0.000 1.046 17 V CA 0.115 62.447 62.300 0.052 0.000 0.934 17 V CB 1.778 33.631 31.823 0.050 0.000 1.003 17 V HN 0.851 nan 8.190 nan 0.000 0.451 18 E N 2.268 122.494 120.200 0.044 0.000 2.637 18 E HA -0.170 4.140 4.350 -0.066 0.000 0.265 18 E C 0.384 177.011 176.600 0.045 0.000 1.073 18 E CA 1.133 57.558 56.400 0.041 0.000 0.778 18 E CB -1.638 28.090 29.700 0.047 0.000 1.362 18 E HN 1.239 nan 8.360 nan 0.000 0.413 19 G N -0.762 108.060 108.800 0.037 0.000 2.702 19 G HA2 0.655 4.575 3.960 -0.066 0.000 0.254 19 G HA3 0.655 4.575 3.960 -0.066 0.000 0.254 19 G C -0.237 174.671 174.900 0.014 0.000 1.380 19 G CA 0.089 45.206 45.100 0.028 0.000 1.042 19 G HN 0.093 nan 8.290 nan 0.000 0.557 20 S N -0.870 114.831 115.700 0.002 0.000 2.627 20 S HA 0.445 4.875 4.470 -0.066 0.000 0.283 20 S C -1.494 173.099 174.600 -0.011 0.000 1.127 20 S CA -0.640 57.560 58.200 0.000 0.000 0.863 20 S CB 1.818 65.022 63.200 0.005 0.000 1.121 20 S HN 0.499 nan 8.310 nan 0.000 0.479 21 D N 2.204 122.603 120.400 -0.000 0.000 2.493 21 D HA 0.384 4.984 4.640 -0.066 0.000 0.240 21 D C 0.350 176.663 176.300 0.022 0.000 1.142 21 D CA 0.305 54.309 54.000 0.006 0.000 0.872 21 D CB 0.475 41.299 40.800 0.039 0.000 1.173 21 D HN 0.648 nan 8.370 nan 0.000 0.467 22 A N 3.076 125.909 122.820 0.023 0.000 2.425 22 A HA 0.103 4.383 4.320 -0.066 0.000 0.242 22 A C 0.584 178.225 177.584 0.094 0.000 1.077 22 A CA -0.204 51.851 52.037 0.030 0.000 0.781 22 A CB 0.222 19.222 19.000 0.000 0.000 1.020 22 A HN 0.556 nan 8.150 nan 0.000 0.494 23 E N 0.436 120.628 120.200 -0.012 0.000 2.374 23 E HA 0.224 4.534 4.350 -0.066 0.000 0.260 23 E C -0.224 176.290 176.600 -0.143 0.000 1.101 23 E CA -0.647 55.716 56.400 -0.062 0.000 0.907 23 E CB 0.496 30.155 29.700 -0.069 0.000 1.014 23 E HN 0.451 nan 8.360 nan 0.000 0.427 24 I N 1.834 122.275 120.570 -0.214 0.000 2.683 24 I HA -0.036 4.094 4.170 -0.066 0.000 0.286 24 I C 1.557 177.600 176.117 -0.123 0.000 1.175 24 I CA 0.973 62.136 61.300 -0.228 0.000 1.429 24 I CB -0.531 37.370 38.000 -0.165 0.000 1.371 24 I HN 0.908 nan 8.210 nan 0.000 0.569 25 G N 5.396 114.146 108.800 -0.082 0.000 2.166 25 G HA2 -0.358 3.562 3.960 -0.066 0.000 0.260 25 G HA3 -0.358 3.562 3.960 -0.066 0.000 0.260 25 G C 1.026 175.752 174.900 -0.288 0.000 0.986 25 G CA 0.689 45.697 45.100 -0.153 0.000 0.683 25 G HN 0.636 nan 8.290 nan 0.000 0.527 26 M N -0.116 119.315 119.600 -0.281 0.000 2.296 26 M HA 0.173 4.614 4.480 -0.066 0.000 0.265 26 M C 1.489 177.413 176.300 -0.626 0.000 1.064 26 M CA 1.887 56.970 55.300 -0.362 0.000 1.109 26 M CB 0.245 32.697 32.600 -0.246 0.000 1.396 26 M HN 0.370 nan 8.290 nan 0.000 0.430 27 S N 0.238 115.534 115.700 -0.673 0.000 2.359 27 S HA 0.331 4.761 4.470 -0.066 0.000 0.148 27 S C -2.100 171.840 174.600 -1.100 0.000 1.610 27 S CA -1.203 56.358 58.200 -1.065 0.000 1.274 27 S CB 0.525 63.374 63.200 -0.584 0.000 1.380 27 S HN 0.198 nan 8.310 nan 0.000 0.380 28 P HA 0.095 nan 4.420 nan 0.000 0.242 28 P C 0.612 177.723 177.300 -0.314 0.000 1.197 28 P CA 0.165 62.938 63.100 -0.545 0.000 0.765 28 P CB -0.379 31.074 31.700 -0.411 0.000 0.936 29 W N -1.015 120.269 121.300 -0.027 0.000 3.290 29 W HA 0.409 5.034 4.660 -0.058 0.000 0.287 29 W C 0.622 177.164 176.519 0.039 0.000 1.288 29 W CA -0.616 56.727 57.345 -0.002 0.000 1.725 29 W CB -1.371 28.080 29.460 -0.014 0.000 1.103 29 W HN -0.154 nan 8.180 nan 0.000 0.670 30 Q N 1.977 121.791 119.800 0.024 0.000 2.311 30 Q HA 0.307 4.607 4.340 -0.066 0.000 0.272 30 Q C -0.737 175.405 176.000 0.237 0.000 1.012 30 Q CA 0.294 56.166 55.803 0.114 0.000 0.891 30 Q CB 0.946 29.647 28.738 -0.062 0.000 1.201 30 Q HN 0.100 nan 8.270 nan 0.000 0.391 31 V N 5.308 125.399 119.914 0.296 0.000 2.735 31 V HA 0.431 4.511 4.120 -0.066 0.000 0.310 31 V C -0.486 175.851 176.094 0.404 0.000 1.061 31 V CA -0.860 61.623 62.300 0.305 0.000 0.913 31 V CB 1.946 33.907 31.823 0.231 0.000 1.005 31 V HN 0.912 nan 8.190 nan 0.000 0.428 32 M N 4.942 124.721 119.600 0.299 0.000 2.180 32 M HA 0.535 4.975 4.480 -0.066 0.000 0.350 32 M C -1.347 175.051 176.300 0.164 0.000 1.125 32 M CA -0.536 54.889 55.300 0.210 0.000 1.031 32 M CB 1.116 33.595 32.600 -0.202 0.000 1.623 32 M HN 0.599 nan 8.290 nan 0.000 0.451 33 L N 5.675 127.008 121.223 0.184 0.000 2.290 33 L HA 0.401 4.702 4.340 -0.066 0.000 0.284 33 L C -1.538 175.448 176.870 0.194 0.000 1.078 33 L CA -0.152 54.782 54.840 0.157 0.000 0.815 33 L CB 0.686 42.815 42.059 0.116 0.000 1.162 33 L HN 0.742 nan 8.230 nan 0.000 0.435 34 F N 4.973 124.919 119.950 -0.005 0.000 2.493 34 F HA 0.434 4.933 4.527 -0.047 0.000 0.329 34 F C 0.454 176.242 175.800 -0.020 0.000 1.126 34 F CA -0.687 57.297 58.000 -0.027 0.000 0.937 34 F CB 1.374 40.347 39.000 -0.046 0.000 1.146 34 F HN 0.479 nan 8.300 nan 0.000 0.442 35 R N 1.753 121.921 120.500 -0.555 0.000 2.716 35 R HA 0.316 4.616 4.340 -0.066 0.000 0.202 35 R C -0.196 175.861 176.300 -0.405 0.000 1.114 35 R CA -0.434 55.446 56.100 -0.367 0.000 1.084 35 R CB 0.376 30.488 30.300 -0.313 0.000 1.282 35 R HN 0.619 nan 8.270 nan 0.000 0.506 36 S N 1.920 117.546 115.700 -0.124 0.000 2.506 36 S HA 0.105 4.535 4.470 -0.066 0.000 0.291 36 S C -2.026 172.514 174.600 -0.100 0.000 1.230 36 S CA -1.161 56.981 58.200 -0.096 0.000 1.107 36 S CB 0.281 63.446 63.200 -0.059 0.000 0.942 36 S HN 0.279 nan 8.310 nan 0.000 0.502 37 P HA 0.169 nan 4.420 nan 0.000 0.274 37 P C -0.779 176.398 177.300 -0.205 0.000 1.231 37 P CA -0.486 62.546 63.100 -0.114 0.000 0.790 37 P CB 0.432 32.079 31.700 -0.088 0.000 0.951 38 Q N 1.860 121.548 119.800 -0.186 0.000 2.286 38 Q HA 0.179 4.479 4.340 -0.066 0.000 0.265 38 Q C 0.289 176.046 176.000 -0.406 0.000 1.080 38 Q CA 0.346 55.940 55.803 -0.348 0.000 0.906 38 Q CB 0.299 29.062 28.738 0.042 0.000 1.227 38 Q HN 0.534 nan 8.270 nan 0.000 0.409 39 E N 1.573 121.237 120.200 -0.893 0.000 2.401 39 E HA 0.253 4.564 4.350 -0.066 0.000 0.280 39 E C -1.411 174.929 176.600 -0.433 0.000 1.039 39 E CA -1.038 55.108 56.400 -0.422 0.000 0.814 39 E CB 0.703 30.281 29.700 -0.203 0.000 1.275 39 E HN 0.322 nan 8.360 nan 0.000 0.448 40 L N 2.333 123.550 121.223 -0.009 0.000 2.534 40 L HA 0.122 4.422 4.340 -0.066 0.000 0.271 40 L C -0.066 176.817 176.870 0.021 0.000 1.178 40 L CA 0.251 55.148 54.840 0.095 0.000 0.907 40 L CB 0.480 42.611 42.059 0.121 0.000 1.164 40 L HN 0.852 nan 8.230 nan 0.000 0.482 41 L N 4.347 125.591 121.223 0.034 0.000 2.286 41 L HA 0.287 4.587 4.340 -0.066 0.000 0.203 41 L C 0.251 177.165 176.870 0.072 0.000 1.068 41 L CA 0.647 55.502 54.840 0.025 0.000 0.811 41 L CB 0.438 42.497 42.059 -0.001 0.000 0.989 41 L HN 0.793 nan 8.230 nan 0.000 0.467 42 c N -2.723 115.944 118.600 0.113 0.000 3.216 42 c HA 0.591 5.121 4.570 -0.066 0.000 0.346 42 c C 0.244 174.455 174.090 0.201 0.000 1.384 42 c CA -0.846 55.561 56.329 0.129 0.000 1.208 42 c CB 0.750 43.296 42.510 0.061 0.000 1.483 42 c HN 0.419 nan 8.230 nan 0.000 0.453 43 G N 0.057 108.979 108.800 0.203 0.000 2.511 43 G HA2 0.912 4.832 3.960 -0.066 0.000 0.316 43 G HA3 0.912 4.832 3.960 -0.066 0.000 0.316 43 G C -0.608 174.409 174.900 0.195 0.000 1.210 43 G CA 0.430 45.678 45.100 0.248 0.000 0.969 43 G HN 1.790 nan 8.290 nan 0.000 0.492 44 A N -1.009 121.940 122.820 0.216 0.000 2.483 44 A HA 0.820 5.101 4.320 -0.066 0.000 0.294 44 A C -0.481 177.237 177.584 0.224 0.000 1.077 44 A CA 0.183 52.339 52.037 0.198 0.000 0.633 44 A CB 0.827 19.937 19.000 0.184 0.000 1.318 44 A HN 2.174 nan 8.150 nan 0.000 0.455 45 S N -0.740 115.093 115.700 0.222 0.000 2.564 45 S HA 0.691 5.121 4.470 -0.066 0.000 0.274 45 S C -1.319 173.422 174.600 0.234 0.000 1.124 45 S CA -0.590 57.759 58.200 0.249 0.000 0.869 45 S CB 1.439 64.778 63.200 0.233 0.000 1.105 45 S HN 1.893 nan 8.310 nan 0.000 0.472 46 L N 2.867 124.244 121.223 0.257 0.000 2.265 46 L HA 0.580 4.880 4.340 -0.066 0.000 0.288 46 L C 0.434 177.411 176.870 0.179 0.000 1.058 46 L CA -0.358 54.615 54.840 0.221 0.000 0.809 46 L CB 0.529 42.711 42.059 0.205 0.000 1.179 46 L HN 0.869 nan 8.230 nan 0.000 0.429 47 I N 0.980 121.662 120.570 0.187 0.000 4.227 47 I HA 0.430 4.560 4.170 -0.066 0.000 0.334 47 I C 0.307 176.517 176.117 0.155 0.000 1.341 47 I CA 0.222 61.602 61.300 0.133 0.000 1.123 47 I CB 0.124 38.197 38.000 0.121 0.000 1.097 47 I HN 0.578 nan 8.210 nan 0.000 0.399 48 S N 0.391 116.237 115.700 0.243 0.000 2.703 48 S HA 0.206 4.636 4.470 -0.066 0.000 0.273 48 S C -0.184 174.640 174.600 0.374 0.000 1.178 48 S CA 0.003 58.382 58.200 0.298 0.000 0.838 48 S CB 0.871 64.261 63.200 0.317 0.000 1.178 48 S HN 0.238 nan 8.310 nan 0.000 0.494 49 D N 0.080 120.693 120.400 0.355 0.000 2.371 49 D HA -0.034 4.566 4.640 -0.066 0.000 0.221 49 D C 1.082 177.451 176.300 0.115 0.000 0.986 49 D CA 0.655 54.791 54.000 0.227 0.000 0.899 49 D CB -0.360 40.371 40.800 -0.114 0.000 0.902 49 D HN 0.734 nan 8.370 nan 0.000 0.530 50 R N -2.177 118.382 120.500 0.097 0.000 2.544 50 R HA 0.291 4.591 4.340 -0.066 0.000 0.426 50 R C -1.007 175.164 176.300 -0.215 0.000 0.943 50 R CA -0.728 55.323 56.100 -0.081 0.000 1.162 50 R CB -0.667 29.514 30.300 -0.199 0.000 1.588 50 R HN -0.034 nan 8.270 nan 0.000 0.563 51 W N 1.069 122.427 121.300 0.096 0.000 2.656 51 W HA 0.575 5.196 4.660 -0.066 0.000 0.327 51 W C -0.626 175.955 176.519 0.103 0.000 1.041 51 W CA -0.813 56.584 57.345 0.086 0.000 1.229 51 W CB 2.256 31.749 29.460 0.056 0.000 1.397 51 W HN -0.277 nan 8.180 nan 0.000 0.479 52 V N 4.888 125.020 119.914 0.365 0.000 2.604 52 V HA 0.429 4.509 4.120 -0.066 0.000 0.305 52 V C -0.874 175.391 176.094 0.285 0.000 1.043 52 V CA -1.053 61.412 62.300 0.274 0.000 0.888 52 V CB 1.599 33.544 31.823 0.204 0.000 0.995 52 V HN 0.330 nan 8.190 nan 0.000 0.429 53 L N 4.379 125.747 121.223 0.241 0.000 2.309 53 L HA 0.879 5.179 4.340 -0.066 0.000 0.282 53 L C -0.004 176.985 176.870 0.198 0.000 1.036 53 L CA 0.969 55.945 54.840 0.227 0.000 0.806 53 L CB 1.825 44.005 42.059 0.202 0.000 1.220 53 L HN 0.852 nan 8.230 nan 0.000 0.429 54 T N 2.700 117.361 114.554 0.179 0.000 2.647 54 T HA 0.812 5.122 4.350 -0.066 0.000 0.295 54 T C -1.271 173.474 174.700 0.076 0.000 1.126 54 T CA -0.051 62.122 62.100 0.122 0.000 1.040 54 T CB 1.115 70.039 68.868 0.093 0.000 1.472 54 T HN 0.881 nan 8.240 nan 0.000 0.500 55 A N 0.582 123.394 122.820 -0.014 0.000 2.331 55 A HA 0.699 4.979 4.320 -0.066 0.000 0.283 55 A C 1.521 178.984 177.584 -0.200 0.000 1.142 55 A CA 0.296 52.274 52.037 -0.098 0.000 0.812 55 A CB 0.175 19.049 19.000 -0.209 0.000 1.074 55 A HN 1.175 nan 8.150 nan 0.000 0.497 56 A N 1.427 124.077 122.820 -0.283 0.000 1.940 56 A HA -0.198 4.082 4.320 -0.066 0.000 0.219 56 A C 1.820 179.183 177.584 -0.370 0.000 1.176 56 A CA 1.906 53.639 52.037 -0.507 0.000 0.631 56 A CB -1.073 17.166 19.000 -1.269 0.000 0.814 56 A HN 1.115 nan 8.150 nan 0.000 0.446 57 H N -1.824 117.131 119.070 -0.190 0.000 2.521 57 H HA -0.076 4.441 4.556 -0.066 0.000 0.286 57 H C 1.838 177.190 175.328 0.040 0.000 1.034 57 H CA 1.310 57.396 56.048 0.064 0.000 1.278 57 H CB -0.799 29.070 29.762 0.179 0.000 1.386 57 H HN 0.422 nan 8.280 nan 0.000 0.567 58 c N 1.135 119.521 118.600 -0.357 0.000 2.432 58 c HA 0.143 4.673 4.570 -0.066 0.000 0.280 58 c C 1.503 175.554 174.090 -0.065 0.000 1.353 58 c CA 0.080 56.289 56.329 -0.200 0.000 1.766 58 c CB -0.771 41.623 42.510 -0.194 0.000 1.924 58 c HN 0.352 nan 8.230 nan 0.000 0.509 59 L N -0.981 120.206 121.223 -0.058 0.000 2.304 59 L HA 0.415 4.715 4.340 -0.066 0.000 0.268 59 L C 0.345 177.204 176.870 -0.018 0.000 1.010 59 L CA -0.113 54.710 54.840 -0.029 0.000 0.813 59 L CB 1.091 43.135 42.059 -0.024 0.000 1.315 59 L HN -0.143 nan 8.230 nan 0.000 0.445 60 T N -1.069 113.464 114.554 -0.035 0.000 2.902 60 T HA 0.146 4.457 4.350 -0.066 0.000 0.280 60 T C 0.831 175.511 174.700 -0.033 0.000 0.992 60 T CA -0.324 61.754 62.100 -0.037 0.000 1.015 60 T CB 1.237 70.084 68.868 -0.036 0.000 1.044 60 T HN 0.642 nan 8.240 nan 0.000 0.520 61 E N 1.638 121.814 120.200 -0.040 0.000 2.070 61 E HA -0.136 4.174 4.350 -0.066 0.000 0.197 61 E C 1.696 178.281 176.600 -0.025 0.000 1.004 61 E CA 1.723 58.102 56.400 -0.036 0.000 0.805 61 E CB -0.134 29.536 29.700 -0.051 0.000 0.744 61 E HN 0.518 nan 8.360 nan 0.000 0.451 62 N N 0.581 119.265 118.700 -0.027 0.000 2.515 62 N HA -0.060 4.640 4.740 -0.066 0.000 0.185 62 N C 0.290 175.788 175.510 -0.021 0.000 1.109 62 N CA 0.589 53.627 53.050 -0.022 0.000 0.903 62 N CB 0.177 38.651 38.487 -0.022 0.000 0.969 62 N HN 0.131 nan 8.380 nan 0.000 0.450 63 D N -0.194 120.191 120.400 -0.025 0.000 2.347 63 D HA 0.087 4.687 4.640 -0.066 0.000 0.213 63 D C 0.260 176.542 176.300 -0.029 0.000 0.985 63 D CA 0.551 54.532 54.000 -0.032 0.000 0.879 63 D CB 0.475 41.252 40.800 -0.037 0.000 0.919 63 D HN 0.258 nan 8.370 nan 0.000 0.526 64 L N -0.373 120.844 121.223 -0.010 0.000 2.327 64 L HA 0.554 4.854 4.340 -0.066 0.000 0.258 64 L C -0.520 176.377 176.870 0.044 0.000 1.024 64 L CA -0.962 53.884 54.840 0.010 0.000 0.825 64 L CB 2.122 44.190 42.059 0.016 0.000 1.386 64 L HN -0.321 nan 8.230 nan 0.000 0.417 65 L N 0.436 121.715 121.223 0.094 0.000 2.350 65 L HA 0.664 4.964 4.340 -0.066 0.000 0.260 65 L C -0.988 175.953 176.870 0.119 0.000 1.015 65 L CA -0.996 53.908 54.840 0.106 0.000 0.821 65 L CB 2.656 44.798 42.059 0.138 0.000 1.370 65 L HN 0.185 nan 8.230 nan 0.000 0.416 66 V N 1.767 121.734 119.914 0.088 0.000 2.398 66 V HA 0.466 4.547 4.120 -0.066 0.000 0.286 66 V C -0.345 175.789 176.094 0.067 0.000 1.026 66 V CA -0.487 61.868 62.300 0.092 0.000 0.868 66 V CB 1.651 33.529 31.823 0.090 0.000 0.982 66 V HN 0.625 nan 8.190 nan 0.000 0.443 67 R N 5.927 126.455 120.500 0.047 0.000 2.310 67 R HA 0.686 4.986 4.340 -0.066 0.000 0.324 67 R C -1.150 175.177 176.300 0.045 0.000 0.955 67 R CA -0.421 55.674 56.100 -0.009 0.000 0.830 67 R CB 1.664 31.874 30.300 -0.149 0.000 1.154 67 R HN 0.576 nan 8.270 nan 0.000 0.458 68 I N 0.570 121.179 120.570 0.065 0.000 2.569 68 I HA 0.424 4.554 4.170 -0.066 0.000 0.296 68 I C 0.973 177.148 176.117 0.097 0.000 1.028 68 I CA -0.533 60.835 61.300 0.113 0.000 1.082 68 I CB 2.171 40.248 38.000 0.128 0.000 1.264 68 I HN 0.883 nan 8.210 nan 0.000 0.429 69 G N 3.416 112.290 108.800 0.124 0.000 2.157 69 G HA2 -0.210 3.710 3.960 -0.066 0.000 0.239 69 G HA3 -0.210 3.710 3.960 -0.066 0.000 0.239 69 G C 0.144 175.094 174.900 0.083 0.000 0.982 69 G CA -0.362 44.805 45.100 0.112 0.000 0.650 69 G HN 0.570 nan 8.290 nan 0.000 0.527 70 K N -1.120 119.369 120.400 0.149 0.000 2.107 70 K HA 0.592 4.873 4.320 -0.066 0.000 0.251 70 K C 0.772 177.597 176.600 0.374 0.000 1.012 70 K CA -0.193 56.192 56.287 0.164 0.000 0.920 70 K CB 1.109 33.624 32.500 0.026 0.000 1.033 70 K HN 0.324 nan 8.250 nan 0.000 0.478 71 H N -0.487 118.696 119.070 0.189 0.000 2.010 71 H HA 0.115 4.620 4.556 -0.086 0.000 0.175 71 H C 0.083 175.605 175.328 0.324 0.000 0.966 71 H CA 0.248 56.430 56.048 0.224 0.000 1.080 71 H CB 0.156 29.946 29.762 0.047 0.000 1.072 71 H HN 0.477 nan 8.280 nan 0.000 0.373 72 S N 0.785 116.537 115.700 0.086 0.000 2.560 72 S HA 0.036 4.466 4.470 -0.066 0.000 0.284 72 S C 1.514 176.054 174.600 -0.100 0.000 1.327 72 S CA 0.028 58.217 58.200 -0.019 0.000 1.055 72 S CB 0.698 63.879 63.200 -0.032 0.000 0.868 72 S HN 0.538 nan 8.310 nan 0.000 0.506 73 R N 1.685 122.126 120.500 -0.100 0.000 2.062 73 R HA -0.077 4.223 4.340 -0.066 0.000 0.231 73 R C 2.096 178.210 176.300 -0.311 0.000 1.136 73 R CA 2.203 58.089 56.100 -0.356 0.000 0.948 73 R CB -0.752 29.521 30.300 -0.045 0.000 0.845 73 R HN 0.872 nan 8.270 nan 0.000 0.430 74 T N -2.689 111.777 114.554 -0.145 0.000 3.037 74 T HA 0.276 4.586 4.350 -0.066 0.000 0.252 74 T C 1.074 175.718 174.700 -0.093 0.000 1.073 74 T CA 0.218 62.260 62.100 -0.096 0.000 1.091 74 T CB -0.181 68.669 68.868 -0.030 0.000 0.935 74 T HN 0.287 nan 8.240 nan 0.000 0.488 75 R N 0.476 120.921 120.500 -0.092 0.000 2.582 75 R HA 0.584 4.884 4.340 -0.066 0.000 0.271 75 R C -0.032 176.228 176.300 -0.067 0.000 1.078 75 R CA -0.548 55.516 56.100 -0.060 0.000 1.127 75 R CB -0.555 29.711 30.300 -0.057 0.000 1.038 75 R HN 0.555 nan 8.270 nan 0.000 0.500 76 Y N 0.780 121.001 120.300 -0.133 0.000 2.488 76 Y HA 0.659 5.183 4.550 -0.042 0.000 0.385 76 Y C 0.495 176.327 175.900 -0.114 0.000 1.371 76 Y CA -0.850 57.163 58.100 -0.146 0.000 1.712 76 Y CB 0.947 39.334 38.460 -0.122 0.000 1.715 76 Y HN 0.819 nan 8.280 nan 0.000 0.607 77 R N 1.117 121.178 120.500 -0.733 0.000 2.633 77 R HA 0.204 4.504 4.340 -0.066 0.000 0.256 77 R C -1.050 175.090 176.300 -0.267 0.000 1.131 77 R CA -0.184 55.619 56.100 -0.494 0.000 0.994 77 R CB 0.510 30.690 30.300 -0.201 0.000 1.261 77 R HN 0.840 nan 8.270 nan 0.000 0.446 78 N N 1.743 120.340 118.700 -0.173 0.000 2.909 78 N HA -0.208 4.492 4.740 -0.066 0.000 0.242 78 N C -0.006 175.437 175.510 -0.113 0.000 0.975 78 N CA 2.056 55.048 53.050 -0.097 0.000 0.921 78 N CB -1.034 37.409 38.487 -0.073 0.000 1.112 78 N HN 0.634 nan 8.380 nan 0.000 0.581 79 I N -0.580 119.873 120.570 -0.195 0.000 3.669 79 I HA 0.039 4.169 4.170 -0.066 0.000 0.255 79 I C 0.923 176.956 176.117 -0.139 0.000 1.144 79 I CA -0.252 60.910 61.300 -0.230 0.000 1.447 79 I CB 0.037 37.766 38.000 -0.452 0.000 1.622 79 I HN 0.128 nan 8.210 nan 0.000 0.435 80 E N 3.415 123.500 120.200 -0.192 0.000 2.392 80 E HA 0.228 4.538 4.350 -0.066 0.000 0.259 80 E C -0.793 175.787 176.600 -0.032 0.000 1.108 80 E CA -0.295 56.044 56.400 -0.101 0.000 0.916 80 E CB 0.792 30.403 29.700 -0.149 0.000 0.989 80 E HN -0.040 nan 8.360 nan 0.000 0.432 81 K N 2.191 122.605 120.400 0.024 0.000 2.371 81 K HA 0.489 4.769 4.320 -0.066 0.000 0.251 81 K C -0.704 175.929 176.600 0.054 0.000 0.934 81 K CA -0.678 55.641 56.287 0.053 0.000 0.798 81 K CB 1.837 34.378 32.500 0.069 0.000 1.204 81 K HN 0.570 nan 8.250 nan 0.000 0.427 82 I N 1.505 122.111 120.570 0.059 0.000 2.406 82 I HA 0.281 4.411 4.170 -0.066 0.000 0.290 82 I C -0.318 175.822 176.117 0.038 0.000 0.999 82 I CA -0.542 60.784 61.300 0.043 0.000 1.124 82 I CB 1.996 40.018 38.000 0.037 0.000 1.289 82 I HN 0.336 nan 8.210 nan 0.000 0.441 83 S N 6.666 122.390 115.700 0.040 0.000 2.536 83 S HA 0.644 5.075 4.470 -0.066 0.000 0.298 83 S C -0.354 174.262 174.600 0.026 0.000 1.083 83 S CA -0.787 57.431 58.200 0.031 0.000 0.995 83 S CB 2.157 65.378 63.200 0.036 0.000 1.058 83 S HN 0.454 nan 8.310 nan 0.000 0.488 84 M N 2.380 121.987 119.600 0.010 0.000 2.342 84 M HA 0.408 4.848 4.480 -0.066 0.000 0.332 84 M C -1.161 175.132 176.300 -0.011 0.000 1.166 84 M CA -0.862 54.440 55.300 0.003 0.000 1.086 84 M CB 0.472 33.069 32.600 -0.005 0.000 1.541 84 M HN 0.275 nan 8.290 nan 0.000 0.462 85 L N 1.734 122.949 121.223 -0.013 0.000 2.305 85 L HA 0.176 4.476 4.340 -0.066 0.000 0.281 85 L C 1.136 177.976 176.870 -0.050 0.000 1.085 85 L CA 0.496 55.318 54.840 -0.030 0.000 0.813 85 L CB 0.580 42.629 42.059 -0.017 0.000 1.157 85 L HN 0.767 nan 8.230 nan 0.000 0.436 86 E N 2.386 122.541 120.200 -0.075 0.000 2.086 86 E HA -0.033 4.277 4.350 -0.066 0.000 0.190 86 E C 0.073 176.618 176.600 -0.091 0.000 0.975 86 E CA 0.754 57.107 56.400 -0.077 0.000 0.813 86 E CB 0.527 30.171 29.700 -0.094 0.000 0.768 86 E HN 0.494 nan 8.360 nan 0.000 0.457 87 K N -0.269 120.064 120.400 -0.112 0.000 2.578 87 K HA 0.383 4.663 4.320 -0.066 0.000 0.269 87 K C -1.925 174.563 176.600 -0.187 0.000 0.941 87 K CA -0.383 55.785 56.287 -0.197 0.000 0.847 87 K CB 1.313 33.642 32.500 -0.285 0.000 1.397 87 K HN 0.012 nan 8.250 nan 0.000 0.422 88 I N 3.944 124.355 120.570 -0.266 0.000 2.412 88 I HA 0.394 4.524 4.170 -0.066 0.000 0.296 88 I C -1.060 174.885 176.117 -0.288 0.000 0.987 88 I CA -0.893 60.333 61.300 -0.124 0.000 1.180 88 I CB 1.164 39.133 38.000 -0.052 0.000 1.340 88 I HN 0.552 nan 8.210 nan 0.000 0.455 89 Y N 6.286 126.663 120.300 0.129 0.000 2.326 89 Y HA 0.544 5.054 4.550 -0.067 0.000 0.331 89 Y C -0.049 176.060 175.900 0.348 0.000 0.962 89 Y CA -0.633 57.579 58.100 0.188 0.000 1.167 89 Y CB 1.229 39.772 38.460 0.139 0.000 1.148 89 Y HN 0.269 nan 8.280 nan 0.000 0.463 90 I N 2.458 123.249 120.570 0.368 0.000 2.460 90 I HA 0.213 4.344 4.170 -0.066 0.000 0.298 90 I C 0.085 176.268 176.117 0.110 0.000 0.989 90 I CA -1.054 60.376 61.300 0.216 0.000 1.173 90 I CB 1.329 39.401 38.000 0.121 0.000 1.338 90 I HN 0.652 nan 8.210 nan 0.000 0.456 91 H N 7.630 126.436 119.070 -0.439 0.000 3.125 91 H HA 0.005 4.521 4.556 -0.067 0.000 0.310 91 H C -1.453 173.757 175.328 -0.196 0.000 0.980 91 H CA -0.507 55.068 56.048 -0.788 0.000 1.422 91 H CB 0.908 30.145 29.762 -0.874 0.000 1.432 91 H HN 0.299 nan 8.280 nan 0.000 0.577 92 P HA -0.112 nan 4.420 nan 0.000 0.226 92 P C 0.214 177.605 177.300 0.151 0.000 1.153 92 P CA 1.177 64.308 63.100 0.052 0.000 0.777 92 P CB 0.405 32.119 31.700 0.024 0.000 0.794 93 R N -1.481 119.219 120.500 0.333 0.000 2.613 93 R HA 0.140 4.441 4.340 -0.066 0.000 0.361 93 R C 0.072 176.436 176.300 0.108 0.000 1.072 93 R CA -0.752 55.460 56.100 0.186 0.000 1.089 93 R CB -0.257 30.130 30.300 0.145 0.000 1.343 93 R HN 0.085 nan 8.270 nan 0.000 0.571 94 Y N 2.209 122.530 120.300 0.036 0.000 2.721 94 Y HA -0.060 4.451 4.550 -0.065 0.000 0.329 94 Y C -0.002 175.889 175.900 -0.015 0.000 1.211 94 Y CA -0.372 57.725 58.100 -0.005 0.000 1.512 94 Y CB 0.158 38.670 38.460 0.086 0.000 1.249 94 Y HN -0.055 nan 8.280 nan 0.000 0.549 95 N N 8.557 127.067 118.700 -0.316 0.000 2.955 95 N HA 0.047 4.748 4.740 -0.066 0.000 0.242 95 N C -0.416 174.720 175.510 -0.623 0.000 1.123 95 N CA -0.633 52.114 53.050 -0.505 0.000 0.949 95 N CB -0.180 38.128 38.487 -0.298 0.000 1.214 95 N HN 0.800 nan 8.380 nan 0.000 0.504 96 W N 3.531 124.289 121.300 -0.903 0.000 2.423 96 W HA 0.190 4.811 4.660 -0.066 0.000 0.447 96 W C 0.873 177.200 176.519 -0.320 0.000 0.711 96 W CA -0.596 56.374 57.345 -0.626 0.000 2.283 96 W CB -0.772 28.343 29.460 -0.574 0.000 0.914 96 W HN 0.524 nan 8.180 nan 0.000 0.641 97 E N 3.181 123.187 120.200 -0.324 0.000 2.239 97 E HA -0.366 3.944 4.350 -0.066 0.000 0.240 97 E C 1.142 177.562 176.600 -0.300 0.000 1.079 97 E CA 3.091 59.330 56.400 -0.268 0.000 0.991 97 E CB -0.212 29.336 29.700 -0.253 0.000 0.863 97 E HN 0.440 nan 8.360 nan 0.000 0.491 98 N N -0.923 117.588 118.700 -0.315 0.000 2.240 98 N HA 0.043 4.743 4.740 -0.066 0.000 0.240 98 N C -0.020 175.265 175.510 -0.374 0.000 1.277 98 N CA 0.050 52.841 53.050 -0.431 0.000 0.873 98 N CB 0.620 38.891 38.487 -0.360 0.000 1.222 98 N HN 0.238 nan 8.380 nan 0.000 0.507 99 L N 0.348 121.452 121.223 -0.199 0.000 4.040 99 L HA -0.205 4.095 4.340 -0.066 0.000 0.410 99 L C -0.472 176.478 176.870 0.134 0.000 1.187 99 L CA 0.331 55.203 54.840 0.054 0.000 0.956 99 L CB -2.254 39.848 42.059 0.072 0.000 2.022 99 L HN 0.389 nan 8.230 nan 0.000 0.897 100 D N 1.193 121.606 120.400 0.021 0.000 2.488 100 D HA 0.175 4.775 4.640 -0.066 0.000 0.238 100 D C 0.933 177.265 176.300 0.054 0.000 1.138 100 D CA 0.554 54.574 54.000 0.033 0.000 0.873 100 D CB 0.340 41.112 40.800 -0.047 0.000 1.183 100 D HN 0.287 nan 8.370 nan 0.000 0.458 101 R N 1.564 122.058 120.500 -0.010 0.000 3.336 101 R HA -0.212 4.088 4.340 -0.066 0.000 0.260 101 R C -0.694 175.597 176.300 -0.015 0.000 1.032 101 R CA 0.488 56.492 56.100 -0.160 0.000 0.693 101 R CB -1.699 28.294 30.300 -0.511 0.000 1.134 101 R HN 0.419 nan 8.270 nan 0.000 0.433 102 D N 1.378 121.838 120.400 0.101 0.000 2.545 102 D HA 0.308 4.908 4.640 -0.066 0.000 0.227 102 D C -0.185 176.105 176.300 -0.017 0.000 1.150 102 D CA 0.209 54.255 54.000 0.076 0.000 1.046 102 D CB 0.079 41.031 40.800 0.253 0.000 1.098 102 D HN 0.394 nan 8.370 nan 0.000 0.502 103 I N 0.834 121.328 120.570 -0.126 0.000 2.827 103 I HA 0.683 4.813 4.170 -0.066 0.000 0.298 103 I C -1.780 174.322 176.117 -0.025 0.000 1.235 103 I CA -0.619 60.669 61.300 -0.020 0.000 1.021 103 I CB 1.807 39.848 38.000 0.068 0.000 1.259 103 I HN 0.230 nan 8.210 nan 0.000 0.427 104 A N 6.811 129.733 122.820 0.169 0.000 2.594 104 A HA 0.792 5.072 4.320 -0.066 0.000 0.295 104 A C -2.077 175.756 177.584 0.414 0.000 1.071 104 A CA -0.524 51.700 52.037 0.313 0.000 0.685 104 A CB 1.584 20.666 19.000 0.138 0.000 1.285 104 A HN 0.619 nan 8.150 nan 0.000 0.405 105 L N 1.259 122.790 121.223 0.514 0.000 2.331 105 L HA 0.698 4.998 4.340 -0.066 0.000 0.275 105 L C -0.323 176.838 176.870 0.484 0.000 1.022 105 L CA -0.294 54.813 54.840 0.446 0.000 0.812 105 L CB 1.873 44.115 42.059 0.305 0.000 1.257 105 L HN 0.742 nan 8.230 nan 0.000 0.435 106 M N 3.269 123.129 119.600 0.433 0.000 2.197 106 M HA 0.390 4.830 4.480 -0.066 0.000 0.301 106 M C -0.758 175.618 176.300 0.126 0.000 0.987 106 M CA -0.464 54.996 55.300 0.267 0.000 0.921 106 M CB 2.206 34.900 32.600 0.158 0.000 1.569 106 M HN 0.365 nan 8.290 nan 0.000 0.431 107 K N 3.994 124.321 120.400 -0.122 0.000 2.183 107 K HA 0.628 4.909 4.320 -0.066 0.000 0.274 107 K C -1.230 175.183 176.600 -0.312 0.000 1.009 107 K CA -0.489 55.428 56.287 -0.616 0.000 0.888 107 K CB 1.039 32.990 32.500 -0.916 0.000 1.078 107 K HN 0.715 nan 8.250 nan 0.000 0.459 108 L N 4.584 125.624 121.223 -0.304 0.000 2.399 108 L HA 0.213 4.513 4.340 -0.066 0.000 0.266 108 L C 1.487 178.275 176.870 -0.137 0.000 1.114 108 L CA -0.569 54.182 54.840 -0.149 0.000 0.804 108 L CB 1.023 43.028 42.059 -0.091 0.000 1.146 108 L HN 0.733 nan 8.230 nan 0.000 0.451 109 K N 1.180 121.532 120.400 -0.080 0.000 2.097 109 K HA -0.058 4.222 4.320 -0.066 0.000 0.206 109 K C -0.036 176.529 176.600 -0.059 0.000 1.049 109 K CA 1.357 57.606 56.287 -0.063 0.000 0.933 109 K CB 0.074 32.551 32.500 -0.038 0.000 0.717 109 K HN 0.535 nan 8.250 nan 0.000 0.442 110 K N 0.362 120.730 120.400 -0.052 0.000 2.482 110 K HA 0.366 4.646 4.320 -0.066 0.000 0.257 110 K C -2.914 173.659 176.600 -0.046 0.000 0.969 110 K CA -2.170 54.090 56.287 -0.045 0.000 0.842 110 K CB 1.557 34.040 32.500 -0.028 0.000 1.359 110 K HN -0.248 nan 8.250 nan 0.000 0.441 111 P HA 0.049 nan 4.420 nan 0.000 0.271 111 P C -0.507 176.774 177.300 -0.032 0.000 1.218 111 P CA -0.521 62.548 63.100 -0.051 0.000 0.780 111 P CB 0.629 32.282 31.700 -0.079 0.000 0.901 112 V N 2.173 122.090 119.914 0.004 0.000 2.644 112 V HA 0.563 4.644 4.120 -0.066 0.000 0.295 112 V C -0.070 176.020 176.094 -0.006 0.000 1.053 112 V CA -0.727 61.601 62.300 0.047 0.000 0.987 112 V CB 0.924 32.828 31.823 0.136 0.000 1.006 112 V HN 0.710 nan 8.190 nan 0.000 0.472 113 A N 6.550 129.382 122.820 0.021 0.000 2.362 113 A HA 0.593 4.873 4.320 -0.066 0.000 0.276 113 A C -0.342 177.350 177.584 0.180 0.000 1.153 113 A CA -0.322 51.714 52.037 -0.003 0.000 0.813 113 A CB -0.183 18.828 19.000 0.020 0.000 1.081 113 A HN 0.652 nan 8.150 nan 0.000 0.507 114 F N 1.750 121.731 119.950 0.050 0.000 2.444 114 F HA 0.484 4.970 4.527 -0.069 0.000 0.331 114 F C 1.329 177.175 175.800 0.076 0.000 1.167 114 F CA 0.011 58.055 58.000 0.073 0.000 1.262 114 F CB 0.740 39.787 39.000 0.078 0.000 1.196 114 F HN 0.782 nan 8.300 nan 0.000 0.583 115 S N -0.488 115.377 115.700 0.274 0.000 2.757 115 S HA 0.312 4.742 4.470 -0.066 0.000 0.285 115 S C 0.090 174.665 174.600 -0.041 0.000 1.196 115 S CA -0.755 57.517 58.200 0.120 0.000 0.856 115 S CB 1.205 64.498 63.200 0.154 0.000 1.212 115 S HN 0.335 nan 8.310 nan 0.000 0.516 116 D N 0.059 120.290 120.400 -0.281 0.000 2.218 116 D HA 0.010 4.611 4.640 -0.066 0.000 0.204 116 D C 0.781 176.687 176.300 -0.656 0.000 0.976 116 D CA 1.636 55.287 54.000 -0.582 0.000 0.853 116 D CB -0.294 39.952 40.800 -0.924 0.000 0.939 116 D HN 0.610 nan 8.370 nan 0.000 0.481 117 Y N -0.695 119.583 120.300 -0.037 0.000 2.467 117 Y HA 0.369 4.899 4.550 -0.035 0.000 0.250 117 Y C 0.637 176.509 175.900 -0.047 0.000 1.155 117 Y CA -0.199 57.862 58.100 -0.066 0.000 1.249 117 Y CB 0.766 39.198 38.460 -0.046 0.000 1.146 117 Y HN -0.196 nan 8.280 nan 0.000 0.524 118 I N 0.431 121.062 120.570 0.102 0.000 2.497 118 I HA 0.344 4.475 4.170 -0.066 0.000 0.284 118 I C -1.299 174.849 176.117 0.051 0.000 1.060 118 I CA -0.491 60.876 61.300 0.111 0.000 1.071 118 I CB 1.582 39.700 38.000 0.197 0.000 1.216 118 I HN 0.054 nan 8.210 nan 0.000 0.442 119 H N 7.059 126.017 119.070 -0.185 0.000 3.112 119 H HA 0.422 4.937 4.556 -0.068 0.000 0.347 119 H C -2.980 172.259 175.328 -0.149 0.000 1.188 119 H CA -0.894 54.917 56.048 -0.396 0.000 1.240 119 H CB 3.181 32.812 29.762 -0.218 0.000 1.920 119 H HN 0.203 nan 8.280 nan 0.000 0.535 120 P HA 0.161 nan 4.420 nan 0.000 0.281 120 P C -0.687 176.661 177.300 0.081 0.000 1.249 120 P CA -0.438 62.601 63.100 -0.101 0.000 0.810 120 P CB 1.931 33.491 31.700 -0.234 0.000 1.008 121 V N 2.421 122.308 119.914 -0.045 0.000 2.904 121 V HA 0.216 4.296 4.120 -0.066 0.000 0.305 121 V C -0.014 175.887 176.094 -0.321 0.000 1.067 121 V CA -0.339 61.655 62.300 -0.510 0.000 1.044 121 V CB 1.008 32.216 31.823 -1.025 0.000 1.050 121 V HN 0.694 nan 8.190 nan 0.000 0.475 122 C N 5.478 124.522 119.300 -0.426 0.000 2.534 122 C HA 0.503 4.923 4.460 -0.066 0.000 0.385 122 C C 0.158 175.066 174.990 -0.136 0.000 1.264 122 C CA -0.843 57.959 59.018 -0.360 0.000 2.342 122 C CB -0.063 27.182 27.740 -0.825 0.000 2.564 122 C HN 0.713 nan 8.230 nan 0.000 0.603 123 L N 4.009 125.258 121.223 0.044 0.000 2.325 123 L HA 0.449 4.749 4.340 -0.066 0.000 0.278 123 L C -1.993 175.103 176.870 0.376 0.000 1.023 123 L CA -1.494 53.464 54.840 0.197 0.000 0.811 123 L CB 1.245 43.389 42.059 0.142 0.000 1.249 123 L HN 0.440 nan 8.230 nan 0.000 0.431 124 P HA 0.116 nan 4.420 nan 0.000 0.275 124 P C -1.465 175.961 177.300 0.209 0.000 1.228 124 P CA -0.429 62.801 63.100 0.216 0.000 0.786 124 P CB 0.715 32.461 31.700 0.077 0.000 0.927 125 D N 0.344 120.759 120.400 0.025 0.000 2.388 125 D HA 0.209 4.809 4.640 -0.066 0.000 0.254 125 D C 1.443 177.504 176.300 -0.397 0.000 1.111 125 D CA -0.878 53.127 54.000 0.007 0.000 0.993 125 D CB 0.837 41.641 40.800 0.006 0.000 1.118 125 D HN 0.242 nan 8.370 nan 0.000 0.502 126 R N -0.298 119.922 120.500 -0.466 0.000 2.117 126 R HA -0.236 4.064 4.340 -0.066 0.000 0.243 126 R C 1.120 177.085 176.300 -0.559 0.000 1.143 126 R CA 1.626 57.171 56.100 -0.926 0.000 0.968 126 R CB -0.032 30.104 30.300 -0.273 0.000 0.863 126 R HN 0.515 nan 8.270 nan 0.000 0.444 127 E N -0.185 119.822 120.200 -0.322 0.000 2.072 127 E HA -0.012 4.298 4.350 -0.066 0.000 0.190 127 E C 0.254 176.685 176.600 -0.282 0.000 0.982 127 E CA 0.997 57.250 56.400 -0.246 0.000 0.803 127 E CB -0.046 29.559 29.700 -0.158 0.000 0.755 127 E HN 0.143 nan 8.360 nan 0.000 0.453 128 T N 1.592 115.941 114.554 -0.341 0.000 2.829 128 T HA 0.123 4.434 4.350 -0.066 0.000 0.293 128 T C 0.902 175.377 174.700 -0.376 0.000 0.970 128 T CA 0.562 62.416 62.100 -0.411 0.000 1.168 128 T CB 0.129 68.579 68.868 -0.696 0.000 0.911 128 T HN 0.219 nan 8.240 nan 0.000 0.535 129 L N 1.448 122.567 121.223 -0.173 0.000 2.208 129 L HA -0.141 4.160 4.340 -0.066 0.000 0.478 129 L C 0.432 177.152 176.870 -0.249 0.000 0.724 129 L CA 0.423 55.207 54.840 -0.093 0.000 2.975 129 L CB -0.930 41.076 42.059 -0.088 0.000 0.837 129 L HN 0.514 nan 8.230 nan 0.000 0.703 130 L N 2.740 123.760 121.223 -0.338 0.000 2.399 130 L HA 0.233 4.533 4.340 -0.066 0.000 0.257 130 L C 0.229 176.832 176.870 -0.445 0.000 1.236 130 L CA 0.581 55.159 54.840 -0.437 0.000 1.144 130 L CB 0.231 41.995 42.059 -0.491 0.000 1.379 130 L HN 0.174 nan 8.230 nan 0.000 0.414 131 Q N 1.659 121.124 119.800 -0.559 0.000 2.347 131 Q HA 0.580 4.880 4.340 -0.066 0.000 0.271 131 Q C -0.289 175.472 176.000 -0.399 0.000 1.064 131 Q CA -0.885 54.562 55.803 -0.592 0.000 0.800 131 Q CB 2.803 30.915 28.738 -1.044 0.000 1.304 131 Q HN 0.561 nan 8.270 nan 0.000 0.438 132 A N 0.940 123.611 122.820 -0.248 0.000 2.565 132 A HA 0.362 4.642 4.320 -0.066 0.000 0.237 132 A C 1.265 178.823 177.584 -0.045 0.000 1.053 132 A CA 1.345 53.299 52.037 -0.139 0.000 0.755 132 A CB -0.617 18.317 19.000 -0.111 0.000 0.980 132 A HN 1.102 nan 8.150 nan 0.000 0.506 133 G N 0.712 109.519 108.800 0.012 0.000 2.299 133 G HA2 -0.243 3.677 3.960 -0.066 0.000 0.237 133 G HA3 -0.243 3.677 3.960 -0.066 0.000 0.237 133 G C 0.157 175.174 174.900 0.195 0.000 1.027 133 G CA 0.422 45.578 45.100 0.093 0.000 0.619 133 G HN 0.834 nan 8.290 nan 0.000 0.513 134 Y N 1.954 122.213 120.300 -0.069 0.000 2.411 134 Y HA 0.527 5.037 4.550 -0.067 0.000 0.333 134 Y C 1.198 177.074 175.900 -0.041 0.000 1.186 134 Y CA -0.462 57.600 58.100 -0.063 0.000 1.381 134 Y CB 0.584 38.992 38.460 -0.087 0.000 1.273 134 Y HN 0.143 nan 8.280 nan 0.000 0.546 135 K N 1.566 122.008 120.400 0.070 0.000 2.130 135 K HA 0.639 4.919 4.320 -0.066 0.000 0.268 135 K C 0.329 176.918 176.600 -0.017 0.000 0.983 135 K CA -0.518 55.785 56.287 0.027 0.000 0.893 135 K CB 1.414 33.908 32.500 -0.011 0.000 1.066 135 K HN 0.868 nan 8.250 nan 0.000 0.450 136 G N 1.016 109.726 108.800 -0.150 0.000 2.932 136 G HA2 0.539 4.459 3.960 -0.066 0.000 0.283 136 G HA3 0.539 4.459 3.960 -0.066 0.000 0.283 136 G C -1.345 173.183 174.900 -0.619 0.000 1.336 136 G CA -0.593 44.137 45.100 -0.617 0.000 1.056 136 G HN 0.513 nan 8.290 nan 0.000 0.522 137 R N -0.742 119.364 120.500 -0.657 0.000 2.575 137 R HA 0.614 4.914 4.340 -0.066 0.000 0.293 137 R C -1.684 174.431 176.300 -0.309 0.000 0.983 137 R CA -0.420 55.493 56.100 -0.312 0.000 0.887 137 R CB 2.167 32.433 30.300 -0.057 0.000 1.184 137 R HN 0.343 nan 8.270 nan 0.000 0.445 138 V N 2.810 122.640 119.914 -0.140 0.000 2.628 138 V HA 0.569 4.649 4.120 -0.066 0.000 0.306 138 V C -0.342 175.752 176.094 -0.000 0.000 1.045 138 V CA -0.660 61.645 62.300 0.007 0.000 0.905 138 V CB 2.070 33.990 31.823 0.163 0.000 0.997 138 V HN 0.990 nan 8.190 nan 0.000 0.436 139 T N 0.320 114.873 114.554 -0.001 0.000 2.900 139 T HA 0.945 5.255 4.350 -0.066 0.000 0.295 139 T C -0.198 174.414 174.700 -0.147 0.000 1.044 139 T CA -0.353 61.681 62.100 -0.110 0.000 0.995 139 T CB 2.072 70.841 68.868 -0.166 0.000 1.072 139 T HN 1.382 nan 8.240 nan 0.000 0.473 140 G N -0.020 108.614 108.800 -0.276 0.000 2.451 140 G HA2 0.437 4.358 3.960 -0.066 0.000 0.292 140 G HA3 0.437 4.358 3.960 -0.066 0.000 0.292 140 G C -1.322 173.376 174.900 -0.337 0.000 1.427 140 G CA -0.861 44.071 45.100 -0.281 0.000 0.792 140 G HN 0.658 nan 8.290 nan 0.000 0.498 141 W N 1.141 122.467 121.300 0.043 0.000 3.067 141 W HA 0.394 5.017 4.660 -0.063 0.000 0.417 141 W C 0.967 177.510 176.519 0.041 0.000 1.029 141 W CA -0.164 57.197 57.345 0.028 0.000 1.992 141 W CB 0.817 30.293 29.460 0.026 0.000 1.122 141 W HN 0.777 nan 8.180 nan 0.000 0.681 142 G N 1.245 110.169 108.800 0.205 0.000 2.563 142 G HA2 0.065 3.985 3.960 -0.066 0.000 0.283 142 G HA3 0.065 3.985 3.960 -0.066 0.000 0.283 142 G C 0.278 175.249 174.900 0.118 0.000 1.309 142 G CA -0.553 44.643 45.100 0.160 0.000 1.022 142 G HN -0.122 nan 8.290 nan 0.000 0.501 143 N N -0.545 118.214 118.700 0.098 0.000 2.395 143 N HA 0.003 4.703 4.740 -0.066 0.000 0.246 143 N C 1.358 176.908 175.510 0.067 0.000 1.246 143 N CA -0.100 52.997 53.050 0.078 0.000 0.879 143 N CB 1.205 39.733 38.487 0.068 0.000 1.098 143 N HN 0.309 nan 8.380 nan 0.000 0.444 144 L N 0.225 121.482 121.223 0.057 0.000 2.418 144 L HA 0.040 4.340 4.340 -0.066 0.000 0.218 144 L C 0.649 177.544 176.870 0.043 0.000 1.125 144 L CA 0.797 55.666 54.840 0.047 0.000 0.835 144 L CB -0.189 41.894 42.059 0.040 0.000 0.953 144 L HN 0.544 nan 8.230 nan 0.000 0.454 145 K N -0.806 119.620 120.400 0.043 0.000 2.548 145 K HA 0.325 4.606 4.320 -0.066 0.000 0.282 145 K C -1.008 175.617 176.600 0.041 0.000 1.006 145 K CA -0.863 55.447 56.287 0.039 0.000 0.892 145 K CB 1.603 34.122 32.500 0.032 0.000 1.499 145 K HN -0.242 nan 8.250 nan 0.000 0.433 146 E N 1.525 121.748 120.200 0.038 0.000 2.299 146 E HA 0.171 4.481 4.350 -0.066 0.000 0.272 146 E C -1.080 175.540 176.600 0.033 0.000 1.043 146 E CA 0.632 57.055 56.400 0.038 0.000 0.895 146 E CB 0.331 30.052 29.700 0.035 0.000 1.011 146 E HN 0.691 nan 8.360 nan 0.000 0.432 151 Q N 0.737 120.567 119.800 0.050 0.000 2.245 151 Q HA 0.580 4.880 4.340 -0.066 0.000 0.256 151 Q C -2.105 173.935 176.000 0.066 0.000 0.942 151 Q CA -1.518 54.325 55.803 0.066 0.000 0.896 151 Q CB 2.373 31.151 28.738 0.066 0.000 1.272 151 Q HN 0.456 nan 8.270 nan 0.000 0.442 152 P HA 0.038 nan 4.420 nan 0.000 0.276 152 P C -0.184 177.163 177.300 0.078 0.000 1.244 152 P CA -0.184 62.961 63.100 0.074 0.000 0.801 152 P CB 1.690 33.437 31.700 0.080 0.000 1.006 153 S N 0.722 116.448 115.700 0.043 0.000 2.395 153 S HA 0.036 4.466 4.470 -0.066 0.000 0.225 153 S C 0.877 175.488 174.600 0.018 0.000 1.027 153 S CA 0.914 59.130 58.200 0.026 0.000 0.965 153 S CB -0.462 62.744 63.200 0.010 0.000 0.812 153 S HN 0.472 nan 8.310 nan 0.000 0.482 154 V N -0.980 118.925 119.914 -0.014 0.000 3.141 154 V HA 0.679 4.759 4.120 -0.066 0.000 0.312 154 V C -0.345 175.696 176.094 -0.088 0.000 1.157 154 V CA -1.485 60.738 62.300 -0.129 0.000 1.041 154 V CB 1.091 32.586 31.823 -0.548 0.000 1.071 154 V HN 0.230 nan 8.190 nan 0.000 0.441 155 L N 2.662 123.758 121.223 -0.212 0.000 2.615 155 L HA 0.217 4.517 4.340 -0.066 0.000 0.284 155 L C 0.217 176.892 176.870 -0.324 0.000 1.237 155 L CA 1.318 55.821 54.840 -0.561 0.000 0.905 155 L CB -0.180 41.541 42.059 -0.563 0.000 1.149 155 L HN 0.850 nan 8.230 nan 0.000 0.499 156 Q N 3.900 123.510 119.800 -0.318 0.000 2.257 156 Q HA 0.687 4.987 4.340 -0.066 0.000 0.262 156 Q C -1.154 174.755 176.000 -0.151 0.000 0.997 156 Q CA -0.690 55.017 55.803 -0.160 0.000 0.873 156 Q CB 2.295 30.980 28.738 -0.089 0.000 1.312 156 Q HN 0.516 nan 8.270 nan 0.000 0.450 157 V N 0.599 120.461 119.914 -0.086 0.000 2.841 157 V HA 0.686 4.766 4.120 -0.066 0.000 0.310 157 V C -0.802 175.279 176.094 -0.021 0.000 1.090 157 V CA -0.864 61.395 62.300 -0.069 0.000 0.930 157 V CB 2.287 34.064 31.823 -0.078 0.000 1.014 157 V HN 0.504 nan 8.190 nan 0.000 0.425 158 V N 3.301 123.211 119.914 -0.005 0.000 2.851 158 V HA 0.604 4.684 4.120 -0.066 0.000 0.307 158 V C -1.340 174.766 176.094 0.021 0.000 1.129 158 V CA -0.480 61.840 62.300 0.034 0.000 0.932 158 V CB 2.525 34.389 31.823 0.069 0.000 1.024 158 V HN 0.957 nan 8.190 nan 0.000 0.426 159 N N 6.208 124.937 118.700 0.049 0.000 2.438 159 N HA 0.699 5.399 4.740 -0.066 0.000 0.282 159 N C -1.138 174.398 175.510 0.043 0.000 1.037 159 N CA -0.150 52.911 53.050 0.019 0.000 0.942 159 N CB 1.854 40.370 38.487 0.048 0.000 1.136 159 N HN 0.603 nan 8.380 nan 0.000 0.481 160 L N 2.710 123.904 121.223 -0.048 0.000 2.431 160 L HA 0.518 4.818 4.340 -0.066 0.000 0.266 160 L C -2.439 174.373 176.870 -0.096 0.000 0.978 160 L CA -1.893 52.878 54.840 -0.116 0.000 0.822 160 L CB 3.176 45.253 42.059 0.031 0.000 1.310 160 L HN 0.259 nan 8.230 nan 0.000 0.409 161 P HA 0.264 nan 4.420 nan 0.000 0.284 161 P C -0.416 176.860 177.300 -0.040 0.000 1.253 161 P CA -0.283 62.750 63.100 -0.112 0.000 0.800 161 P CB 1.149 32.733 31.700 -0.193 0.000 0.961 162 I N 2.039 122.615 120.570 0.010 0.000 2.692 162 I HA 0.054 4.184 4.170 -0.066 0.000 0.284 162 I C 0.693 176.736 176.117 -0.124 0.000 1.159 162 I CA 0.040 61.298 61.300 -0.070 0.000 1.423 162 I CB 0.464 38.362 38.000 -0.169 0.000 1.380 162 I HN 0.059 nan 8.210 nan 0.000 0.580 163 V N 5.393 125.197 119.914 -0.183 0.000 2.732 163 V HA 0.203 4.283 4.120 -0.066 0.000 0.310 163 V C -0.189 175.776 176.094 -0.215 0.000 1.053 163 V CA -0.865 61.279 62.300 -0.259 0.000 0.957 163 V CB 1.901 33.413 31.823 -0.518 0.000 1.018 163 V HN 0.666 nan 8.190 nan 0.000 0.452 164 E N 1.892 121.985 120.200 -0.178 0.000 2.392 164 E HA 0.148 4.458 4.350 -0.066 0.000 0.264 164 E C 0.953 177.488 176.600 -0.109 0.000 1.024 164 E CA -0.044 56.283 56.400 -0.122 0.000 0.903 164 E CB 0.451 30.099 29.700 -0.087 0.000 0.963 164 E HN 0.496 nan 8.360 nan 0.000 0.432 165 R N 3.703 124.167 120.500 -0.059 0.000 2.103 165 R HA -0.129 4.171 4.340 -0.066 0.000 0.242 165 R C -0.775 175.528 176.300 0.005 0.000 1.142 165 R CA 1.572 57.666 56.100 -0.010 0.000 0.960 165 R CB -0.855 29.457 30.300 0.020 0.000 0.858 165 R HN 0.513 nan 8.270 nan 0.000 0.439 166 P HA -0.104 nan 4.420 nan 0.000 0.218 166 P C 1.238 178.548 177.300 0.016 0.000 1.149 166 P CA 1.084 64.193 63.100 0.015 0.000 0.817 166 P CB 0.013 31.717 31.700 0.008 0.000 0.785 167 V N 0.008 119.904 119.914 -0.031 0.000 2.379 167 V HA -0.215 3.865 4.120 -0.066 0.000 0.245 167 V C 2.853 178.922 176.094 -0.042 0.000 1.044 167 V CA 1.828 64.100 62.300 -0.046 0.000 1.036 167 V CB -1.612 30.128 31.823 -0.138 0.000 0.664 167 V HN 0.155 nan 8.190 nan 0.000 0.453 168 c N 0.080 118.616 118.600 -0.107 0.000 2.393 168 c HA -0.202 4.328 4.570 -0.066 0.000 0.276 168 c C 2.781 177.031 174.090 0.267 0.000 1.215 168 c CA 1.173 57.518 56.329 0.027 0.000 1.743 168 c CB -1.028 41.482 42.510 -0.001 0.000 2.044 168 c HN 0.525 nan 8.230 nan 0.000 0.464 169 K N 0.405 120.917 120.400 0.187 0.000 2.057 169 K HA -0.134 4.146 4.320 -0.066 0.000 0.207 169 K C 1.304 177.999 176.600 0.158 0.000 1.049 169 K CA 1.463 57.858 56.287 0.181 0.000 0.931 169 K CB -0.305 32.265 32.500 0.118 0.000 0.714 169 K HN 0.450 nan 8.250 nan 0.000 0.440 170 D N 0.024 120.504 120.400 0.133 0.000 2.371 170 D HA -0.063 4.537 4.640 -0.066 0.000 0.221 170 D C 1.530 177.925 176.300 0.159 0.000 0.986 170 D CA 0.701 54.773 54.000 0.121 0.000 0.899 170 D CB 0.137 40.993 40.800 0.094 0.000 0.902 170 D HN 0.167 nan 8.370 nan 0.000 0.530 171 S N -1.676 114.163 115.700 0.232 0.000 2.575 171 S HA 0.085 4.515 4.470 -0.066 0.000 0.215 171 S C 0.858 175.601 174.600 0.238 0.000 0.966 171 S CA -0.189 58.175 58.200 0.273 0.000 0.911 171 S CB 0.512 63.985 63.200 0.456 0.000 0.780 171 S HN 0.067 nan 8.310 nan 0.000 0.514 172 T N 0.124 114.804 114.554 0.211 0.000 2.868 172 T HA 0.478 4.788 4.350 -0.066 0.000 0.306 172 T C -0.195 174.562 174.700 0.096 0.000 1.224 172 T CA -0.823 61.380 62.100 0.171 0.000 1.012 172 T CB 1.562 70.570 68.868 0.234 0.000 1.221 172 T HN 0.146 nan 8.240 nan 0.000 0.499 173 R N 1.410 121.938 120.500 0.046 0.000 2.300 173 R HA 0.360 4.661 4.340 -0.066 0.000 0.199 173 R C 0.560 176.835 176.300 -0.041 0.000 0.920 173 R CA 0.018 56.121 56.100 0.005 0.000 1.046 173 R CB -0.041 30.253 30.300 -0.009 0.000 0.984 173 R HN 0.516 nan 8.270 nan 0.000 0.493 174 I N 1.723 122.245 120.570 -0.080 0.000 2.696 174 I HA -0.007 4.123 4.170 -0.066 0.000 0.284 174 I C 0.836 176.877 176.117 -0.126 0.000 1.129 174 I CA -0.221 60.959 61.300 -0.201 0.000 1.410 174 I CB 0.503 38.216 38.000 -0.479 0.000 1.399 174 I HN -0.015 nan 8.210 nan 0.000 0.579 175 R N 5.658 126.072 120.500 -0.144 0.000 2.288 175 R HA 0.312 4.612 4.340 -0.066 0.000 0.330 175 R C -0.975 175.305 176.300 -0.033 0.000 1.069 175 R CA -0.510 55.547 56.100 -0.072 0.000 0.941 175 R CB 0.183 30.434 30.300 -0.080 0.000 0.998 175 R HN 0.394 nan 8.270 nan 0.000 0.452 176 I N 3.417 124.017 120.570 0.050 0.000 2.532 176 I HA 0.227 4.357 4.170 -0.066 0.000 0.292 176 I C 0.877 177.062 176.117 0.113 0.000 1.014 176 I CA 0.088 61.470 61.300 0.137 0.000 1.340 176 I CB 1.782 39.923 38.000 0.236 0.000 1.422 176 I HN 0.710 nan 8.210 nan 0.000 0.528 177 T N -1.094 113.542 114.554 0.136 0.000 2.910 177 T HA 0.381 4.691 4.350 -0.066 0.000 0.287 177 T C 0.336 175.106 174.700 0.117 0.000 1.050 177 T CA -0.696 61.459 62.100 0.091 0.000 1.011 177 T CB 1.300 70.200 68.868 0.053 0.000 1.195 177 T HN 0.446 nan 8.240 nan 0.000 0.540 178 D N 0.480 120.922 120.400 0.071 0.000 2.378 178 D HA -0.000 4.600 4.640 -0.066 0.000 0.222 178 D C 0.931 177.269 176.300 0.062 0.000 0.980 178 D CA 0.522 54.561 54.000 0.066 0.000 0.907 178 D CB -0.127 40.678 40.800 0.008 0.000 0.899 178 D HN 0.448 nan 8.370 nan 0.000 0.527 179 N N 0.022 118.765 118.700 0.073 0.000 2.314 179 N HA 0.093 4.794 4.740 -0.066 0.000 0.200 179 N C 0.105 175.745 175.510 0.217 0.000 1.135 179 N CA 0.216 53.318 53.050 0.086 0.000 0.835 179 N CB 0.473 38.970 38.487 0.017 0.000 0.989 179 N HN 0.287 nan 8.380 nan 0.000 0.478 180 M N -0.001 119.762 119.600 0.270 0.000 2.572 180 M HA 0.486 4.926 4.480 -0.066 0.000 0.299 180 M C -1.041 175.458 176.300 0.332 0.000 1.205 180 M CA -1.089 54.371 55.300 0.267 0.000 0.876 180 M CB 2.464 35.252 32.600 0.314 0.000 1.728 180 M HN -0.068 nan 8.290 nan 0.000 0.458 181 F N -0.148 119.856 119.950 0.090 0.000 2.629 181 F HA 0.934 5.421 4.527 -0.067 0.000 0.316 181 F C -0.910 174.740 175.800 -0.249 0.000 1.081 181 F CA -1.448 56.506 58.000 -0.077 0.000 0.954 181 F CB 0.931 39.813 39.000 -0.196 0.000 1.337 181 F HN 0.864 nan 8.300 nan 0.000 0.474 182 c N 1.646 120.108 118.600 -0.231 0.000 2.667 182 c HA 1.020 5.550 4.570 -0.066 0.000 0.323 182 c C -0.599 173.351 174.090 -0.234 0.000 1.214 182 c CA -0.085 55.864 56.329 -0.634 0.000 1.721 182 c CB 0.739 42.365 42.510 -1.473 0.000 2.275 182 c HN 1.535 nan 8.230 nan 0.000 0.491 183 A N 1.697 124.448 122.820 -0.116 0.000 2.488 183 A HA 0.723 5.003 4.320 -0.066 0.000 0.298 183 A C -1.528 176.149 177.584 0.156 0.000 1.044 183 A CA -0.425 51.627 52.037 0.025 0.000 0.693 183 A CB 0.633 19.674 19.000 0.069 0.000 1.272 183 A HN 0.899 nan 8.150 nan 0.000 0.402 184 Y N 1.139 121.565 120.300 0.210 0.000 2.336 184 Y HA 0.266 4.775 4.550 -0.067 0.000 0.331 184 Y C 1.448 177.479 175.900 0.218 0.000 1.211 184 Y CA 0.298 58.505 58.100 0.179 0.000 1.346 184 Y CB 1.138 39.657 38.460 0.097 0.000 1.271 184 Y HN 0.755 nan 8.280 nan 0.000 0.538 185 K N 1.300 121.933 120.400 0.387 0.000 2.459 185 K HA 0.005 4.285 4.320 -0.066 0.000 0.193 185 K C 0.018 176.722 176.600 0.173 0.000 1.030 185 K CA 0.116 56.577 56.287 0.290 0.000 1.026 185 K CB 0.025 32.678 32.500 0.254 0.000 0.809 185 K HN 0.495 nan 8.250 nan 0.000 0.504 186 K N 1.487 121.677 120.400 -0.350 0.000 2.406 186 K HA -0.263 4.017 4.320 -0.066 0.000 0.443 186 K C 0.106 176.472 176.600 -0.389 0.000 2.139 186 K CA 1.404 57.362 56.287 -0.548 0.000 1.603 186 K CB -0.177 31.610 32.500 -1.188 0.000 0.989 186 K HN 0.429 nan 8.250 nan 0.000 0.477 187 R N -0.687 119.719 120.500 -0.156 0.000 3.041 187 R HA 0.808 5.109 4.340 -0.066 0.000 0.254 187 R C -0.102 176.326 176.300 0.213 0.000 1.244 187 R CA -0.667 55.498 56.100 0.107 0.000 1.023 187 R CB 1.478 31.810 30.300 0.053 0.000 1.332 187 R HN 0.935 nan 8.270 nan 0.000 0.463 188 G N 0.032 108.944 108.800 0.186 0.000 2.335 188 G HA2 0.304 4.224 3.960 -0.066 0.000 0.592 188 G HA3 0.304 4.224 3.960 -0.066 0.000 0.592 188 G C -2.080 172.913 174.900 0.154 0.000 1.442 188 G CA -0.159 45.038 45.100 0.161 0.000 0.976 188 G HN 0.765 nan 8.290 nan 0.000 0.652 189 D N -1.037 119.440 120.400 0.128 0.000 2.742 189 D HA 0.709 5.309 4.640 -0.066 0.000 0.262 189 D C 0.357 176.732 176.300 0.126 0.000 1.240 189 D CA 0.669 54.748 54.000 0.132 0.000 0.752 189 D CB 1.384 42.239 40.800 0.091 0.000 1.290 189 D HN 1.294 nan 8.370 nan 0.000 0.420 190 A N 0.098 123.002 122.820 0.140 0.000 2.327 190 A HA 0.669 4.949 4.320 -0.066 0.000 0.255 190 A C 0.152 177.786 177.584 0.083 0.000 1.099 190 A CA -0.027 52.080 52.037 0.117 0.000 0.801 190 A CB 0.501 19.571 19.000 0.118 0.000 1.062 190 A HN 0.685 nan 8.150 nan 0.000 0.496 191 c N -1.132 117.519 118.600 0.086 0.000 3.316 191 c HA 0.523 5.053 4.570 -0.066 0.000 0.360 191 c C -0.065 174.083 174.090 0.097 0.000 1.560 191 c CA -0.530 55.848 56.329 0.081 0.000 1.229 191 c CB 0.866 43.420 42.510 0.073 0.000 1.823 191 c HN 1.055 nan 8.230 nan 0.000 0.440 192 E N 0.290 120.546 120.200 0.093 0.000 2.608 192 E HA 0.314 4.624 4.350 -0.066 0.000 0.259 192 E C 1.085 177.756 176.600 0.118 0.000 0.951 192 E CA 1.673 58.136 56.400 0.105 0.000 0.945 192 E CB 0.003 29.753 29.700 0.084 0.000 0.916 192 E HN 1.468 nan 8.360 nan 0.000 0.477 193 G N 4.469 113.352 108.800 0.138 0.000 2.258 193 G HA2 -0.242 3.679 3.960 -0.066 0.000 0.233 193 G HA3 -0.242 3.679 3.960 -0.066 0.000 0.233 193 G C 0.643 175.648 174.900 0.175 0.000 1.006 193 G CA 0.278 45.469 45.100 0.152 0.000 0.620 193 G HN 0.669 nan 8.290 nan 0.000 0.511 194 D N 1.123 121.617 120.400 0.157 0.000 2.348 194 D HA 0.200 4.800 4.640 -0.066 0.000 0.211 194 D C 1.373 177.769 176.300 0.161 0.000 0.998 194 D CA 0.741 54.833 54.000 0.152 0.000 0.873 194 D CB 0.056 40.932 40.800 0.127 0.000 0.925 194 D HN 0.363 nan 8.370 nan 0.000 0.524 195 S N -0.244 115.564 115.700 0.180 0.000 2.643 195 S HA 0.176 4.606 4.470 -0.066 0.000 0.310 195 S C 1.602 176.261 174.600 0.097 0.000 1.253 195 S CA 1.007 59.321 58.200 0.190 0.000 1.047 195 S CB 0.510 63.867 63.200 0.262 0.000 0.767 195 S HN 0.515 nan 8.310 nan 0.000 0.498 196 G N 2.183 111.029 108.800 0.077 0.000 2.234 196 G HA2 -0.204 3.716 3.960 -0.066 0.000 0.260 196 G HA3 -0.204 3.716 3.960 -0.066 0.000 0.260 196 G C 0.426 175.413 174.900 0.145 0.000 0.987 196 G CA 0.109 45.250 45.100 0.069 0.000 0.625 196 G HN 1.161 nan 8.290 nan 0.000 0.532 197 G N 0.496 109.398 108.800 0.171 0.000 2.616 197 G HA2 0.638 4.558 3.960 -0.066 0.000 0.268 197 G HA3 0.638 4.558 3.960 -0.066 0.000 0.268 197 G C -2.259 172.778 174.900 0.229 0.000 1.213 197 G CA -0.408 44.804 45.100 0.187 0.000 0.926 197 G HN 0.330 nan 8.290 nan 0.000 0.523 198 P HA 0.317 nan 4.420 nan 0.000 0.290 198 P C -1.406 176.060 177.300 0.276 0.000 1.275 198 P CA -0.671 62.580 63.100 0.252 0.000 0.841 198 P CB 1.565 33.397 31.700 0.221 0.000 1.042 199 F N 4.461 124.494 119.950 0.137 0.000 2.361 199 F HA 0.389 4.876 4.527 -0.066 0.000 0.364 199 F C -0.367 175.495 175.800 0.103 0.000 1.120 199 F CA -0.503 57.529 58.000 0.053 0.000 1.102 199 F CB 0.560 39.482 39.000 -0.130 0.000 1.183 199 F HN 0.146 nan 8.300 nan 0.000 0.476 200 V N 4.406 124.299 119.914 -0.034 0.000 2.919 200 V HA 0.715 4.796 4.120 -0.066 0.000 0.316 200 V C -0.638 175.531 176.094 0.124 0.000 1.077 200 V CA -0.989 61.390 62.300 0.131 0.000 0.977 200 V CB 2.074 34.021 31.823 0.207 0.000 1.039 200 V HN 0.801 nan 8.190 nan 0.000 0.441 201 M N 2.363 122.098 119.600 0.224 0.000 2.518 201 M HA 0.539 4.980 4.480 -0.066 0.000 0.300 201 M C -0.867 175.379 176.300 -0.089 0.000 1.175 201 M CA -0.559 54.789 55.300 0.080 0.000 0.890 201 M CB 2.746 35.372 32.600 0.043 0.000 1.710 201 M HN 0.778 nan 8.290 nan 0.000 0.453 202 K N 1.250 121.333 120.400 -0.528 0.000 2.263 202 K HA 0.367 4.648 4.320 -0.066 0.000 0.272 202 K C 0.215 176.578 176.600 -0.395 0.000 1.033 202 K CA -0.148 55.618 56.287 -0.867 0.000 0.884 202 K CB 1.515 33.056 32.500 -1.597 0.000 1.107 202 K HN 0.764 nan 8.250 nan 0.000 0.460 203 S N 3.866 119.453 115.700 -0.188 0.000 2.154 203 S HA -0.175 4.255 4.470 -0.066 0.000 0.154 203 S C 0.895 175.409 174.600 -0.143 0.000 1.392 203 S CA 1.363 59.495 58.200 -0.113 0.000 2.418 203 S CB -0.436 62.765 63.200 0.001 0.000 0.325 203 S HN 1.030 nan 8.310 nan 0.000 0.348 204 N N 0.512 119.205 118.700 -0.012 0.000 2.178 204 N HA -0.390 4.310 4.740 -0.066 0.000 0.229 204 N C -0.189 175.317 175.510 -0.007 0.000 1.390 204 N CA 1.302 54.358 53.050 0.009 0.000 0.820 204 N CB -1.878 36.640 38.487 0.052 0.000 1.303 204 N HN 0.741 nan 8.380 nan 0.000 0.628 205 N N -1.449 117.221 118.700 -0.050 0.000 2.725 205 N HA -0.193 4.507 4.740 -0.066 0.000 0.249 205 N C -0.914 174.526 175.510 -0.116 0.000 1.103 205 N CA 1.101 54.088 53.050 -0.105 0.000 0.707 205 N CB -0.637 37.812 38.487 -0.064 0.000 1.043 205 N HN 0.540 nan 8.380 nan 0.000 0.553 206 R N -0.524 119.923 120.500 -0.087 0.000 2.604 206 R HA 0.405 4.705 4.340 -0.066 0.000 0.287 206 R C -0.668 175.510 176.300 -0.203 0.000 0.970 206 R CA -0.630 55.407 56.100 -0.105 0.000 0.946 206 R CB 0.864 31.079 30.300 -0.143 0.000 1.127 206 R HN 0.114 nan 8.270 nan 0.000 0.473 207 W N 1.879 123.069 121.300 -0.183 0.000 2.287 207 W HA 0.255 4.879 4.660 -0.060 0.000 0.313 207 W C -0.415 175.807 176.519 -0.496 0.000 1.267 207 W CA 0.120 57.321 57.345 -0.240 0.000 1.201 207 W CB 0.461 29.738 29.460 -0.305 0.000 1.196 207 W HN 0.400 nan 8.180 nan 0.000 0.536 208 Y N 1.316 121.607 120.300 -0.015 0.000 2.409 208 Y HA 0.206 4.717 4.550 -0.065 0.000 0.343 208 Y C 0.180 176.065 175.900 -0.025 0.000 0.973 208 Y CA -1.299 56.768 58.100 -0.054 0.000 1.064 208 Y CB 1.809 40.250 38.460 -0.031 0.000 1.207 208 Y HN 0.304 nan 8.280 nan 0.000 0.452 209 Q N 3.601 123.455 119.800 0.089 0.000 2.361 209 Q HA 0.190 4.490 4.340 -0.066 0.000 0.250 209 Q C 0.024 176.163 176.000 0.232 0.000 1.023 209 Q CA -0.370 55.507 55.803 0.124 0.000 0.915 209 Q CB 0.599 29.370 28.738 0.054 0.000 1.238 209 Q HN 0.767 nan 8.270 nan 0.000 0.451 210 M N 1.897 121.676 119.600 0.298 0.000 2.486 210 M HA 0.273 4.713 4.480 -0.066 0.000 0.264 210 M C 0.729 177.257 176.300 0.380 0.000 1.125 210 M CA 0.529 55.993 55.300 0.274 0.000 1.144 210 M CB 0.124 32.827 32.600 0.170 0.000 1.353 210 M HN 0.560 nan 8.290 nan 0.000 0.466 211 G N 0.286 109.351 108.800 0.441 0.000 2.690 211 G HA2 0.720 4.640 3.960 -0.066 0.000 0.291 211 G HA3 0.720 4.640 3.960 -0.066 0.000 0.291 211 G C -1.481 173.615 174.900 0.326 0.000 1.403 211 G CA -0.615 44.694 45.100 0.347 0.000 0.864 211 G HN 0.124 nan 8.290 nan 0.000 0.480 212 I N 0.641 121.373 120.570 0.270 0.000 2.465 212 I HA 0.267 4.397 4.170 -0.066 0.000 0.291 212 I C 0.105 176.383 176.117 0.268 0.000 1.014 212 I CA -1.115 60.346 61.300 0.268 0.000 1.093 212 I CB 2.317 40.434 38.000 0.195 0.000 1.267 212 I HN 0.129 nan 8.210 nan 0.000 0.431 213 V N 5.098 125.183 119.914 0.284 0.000 2.475 213 V HA -0.064 4.016 4.120 -0.066 0.000 0.292 213 V C 0.884 177.017 176.094 0.065 0.000 1.003 213 V CA 0.849 63.200 62.300 0.084 0.000 1.120 213 V CB 0.523 32.444 31.823 0.163 0.000 0.937 213 V HN 0.991 nan 8.190 nan 0.000 0.476 214 S N 5.279 120.915 115.700 -0.106 0.000 3.249 214 S HA 0.339 4.769 4.470 -0.066 0.000 0.237 214 S C -0.086 174.613 174.600 0.164 0.000 1.007 214 S CA -0.055 58.239 58.200 0.157 0.000 0.811 214 S CB 0.593 63.881 63.200 0.148 0.000 0.832 214 S HN 0.872 nan 8.310 nan 0.000 0.573 215 W N 0.099 121.334 121.300 -0.108 0.000 3.146 215 W HA 0.651 5.271 4.660 -0.067 0.000 0.319 215 W C -0.797 175.715 176.519 -0.011 0.000 1.258 215 W CA -0.766 56.518 57.345 -0.101 0.000 1.189 215 W CB 0.480 29.856 29.460 -0.140 0.000 1.412 215 W HN 0.508 nan 8.180 nan 0.000 0.567 216 G N 0.841 109.834 108.800 0.321 0.000 2.702 216 G HA2 0.450 4.370 3.960 -0.066 0.000 0.296 216 G HA3 0.450 4.370 3.960 -0.066 0.000 0.296 216 G C -1.720 173.338 174.900 0.264 0.000 1.463 216 G CA -0.826 44.415 45.100 0.236 0.000 0.890 216 G HN 0.492 nan 8.290 nan 0.000 0.534 220 c N 0.669 119.296 118.600 0.046 0.000 3.246 220 c HA 0.780 5.310 4.570 -0.066 0.000 0.204 220 c C 0.120 174.231 174.090 0.035 0.000 1.879 220 c CA -0.592 55.764 56.329 0.045 0.000 1.318 220 c CB -1.332 41.209 42.510 0.051 0.000 2.288 220 c HN 0.607 nan 8.230 nan 0.000 0.530 221 R N 0.265 120.756 120.500 -0.015 0.000 3.329 221 R HA 0.143 4.443 4.340 -0.066 0.000 0.251 221 R C -2.087 174.173 176.300 -0.067 0.000 1.023 221 R CA -0.700 55.386 56.100 -0.024 0.000 1.009 221 R CB 0.708 31.002 30.300 -0.010 0.000 1.250 221 R HN 0.174 nan 8.270 nan 0.000 0.518 222 D N 0.764 121.135 120.400 -0.047 0.000 2.493 222 D HA 0.170 4.771 4.640 -0.066 0.000 0.240 222 D C 1.426 177.672 176.300 -0.091 0.000 1.142 222 D CA 2.277 56.240 54.000 -0.061 0.000 0.872 222 D CB 0.811 41.599 40.800 -0.020 0.000 1.173 222 D HN 0.779 nan 8.370 nan 0.000 0.467 223 G N 1.607 110.311 108.800 -0.160 0.000 2.179 223 G HA2 -0.253 3.667 3.960 -0.066 0.000 0.260 223 G HA3 -0.253 3.667 3.960 -0.066 0.000 0.260 223 G C 0.370 175.132 174.900 -0.230 0.000 0.977 223 G CA 0.227 45.251 45.100 -0.127 0.000 0.641 223 G HN 0.428 nan 8.290 nan 0.000 0.533 224 K N -0.556 119.617 120.400 -0.379 0.000 2.221 224 K HA 0.786 5.066 4.320 -0.066 0.000 0.243 224 K C -0.845 175.344 176.600 -0.686 0.000 0.968 224 K CA -0.672 55.444 56.287 -0.285 0.000 0.846 224 K CB 1.600 34.066 32.500 -0.057 0.000 1.141 224 K HN 0.224 nan 8.250 nan 0.000 0.434 225 Y N -1.465 118.867 120.300 0.053 0.000 2.553 225 Y HA 0.429 4.939 4.550 -0.067 0.000 0.347 225 Y C 0.731 176.535 175.900 -0.160 0.000 1.019 225 Y CA -1.113 56.932 58.100 -0.093 0.000 1.032 225 Y CB 2.204 40.504 38.460 -0.267 0.000 1.284 225 Y HN 0.701 nan 8.280 nan 0.000 0.466 226 G N 1.034 109.811 108.800 -0.038 0.000 2.448 226 G HA2 0.511 4.431 3.960 -0.066 0.000 0.285 226 G HA3 0.511 4.431 3.960 -0.066 0.000 0.285 226 G C -1.588 172.948 174.900 -0.607 0.000 1.176 226 G CA -0.194 44.772 45.100 -0.223 0.000 0.852 226 G HN 0.336 nan 8.290 nan 0.000 0.530 227 F N -0.008 119.376 119.950 -0.944 0.000 2.495 227 F HA 0.545 5.032 4.527 -0.067 0.000 0.327 227 F C -0.588 174.526 175.800 -1.144 0.000 1.103 227 F CA -0.475 56.890 58.000 -1.058 0.000 0.949 227 F CB 2.243 40.165 39.000 -1.797 0.000 1.142 227 F HN 0.318 nan 8.300 nan 0.000 0.457 228 Y N 0.168 120.088 120.300 -0.634 0.000 2.462 228 Y HA 0.404 4.914 4.550 -0.068 0.000 0.346 228 Y C 0.196 175.812 175.900 -0.473 0.000 0.976 228 Y CA -1.324 56.380 58.100 -0.660 0.000 1.044 228 Y CB 1.825 39.525 38.460 -1.268 0.000 1.230 228 Y HN 0.429 nan 8.280 nan 0.000 0.455 229 T N 2.730 117.267 114.554 -0.028 0.000 2.888 229 T HA -0.056 4.255 4.350 -0.066 0.000 0.301 229 T C -0.221 174.593 174.700 0.189 0.000 1.001 229 T CA 0.015 62.176 62.100 0.102 0.000 1.147 229 T CB -0.170 68.783 68.868 0.141 0.000 0.931 229 T HN 0.447 nan 8.240 nan 0.000 0.541 230 H N 4.272 123.447 119.070 0.174 0.000 3.067 230 H HA 0.197 4.713 4.556 -0.066 0.000 0.265 230 H C 0.954 176.423 175.328 0.235 0.000 1.234 230 H CA -0.766 55.468 56.048 0.311 0.000 1.452 230 H CB -0.097 29.844 29.762 0.299 0.000 1.527 230 H HN 0.386 nan 8.280 nan 0.000 0.486 231 V N 5.918 126.102 119.914 0.449 0.000 2.332 231 V HA -0.281 3.800 4.120 -0.066 0.000 0.248 231 V C 2.200 178.497 176.094 0.337 0.000 1.055 231 V CA 1.940 64.444 62.300 0.341 0.000 1.038 231 V CB -0.906 31.095 31.823 0.297 0.000 0.651 231 V HN 0.634 nan 8.190 nan 0.000 0.450 232 F N 1.148 121.312 119.950 0.357 0.000 2.186 232 F HA -0.110 4.377 4.527 -0.067 0.000 0.299 232 F C 2.509 178.400 175.800 0.153 0.000 1.090 232 F CA 1.471 59.613 58.000 0.237 0.000 1.307 232 F CB -0.265 38.869 39.000 0.222 0.000 1.019 232 F HN -0.057 nan 8.300 nan 0.000 0.489 233 R N 0.404 120.857 120.500 -0.077 0.000 2.189 233 R HA -0.015 4.285 4.340 -0.066 0.000 0.223 233 R C 1.536 177.714 176.300 -0.202 0.000 1.092 233 R CA 0.974 56.885 56.100 -0.315 0.000 0.989 233 R CB -0.530 29.544 30.300 -0.377 0.000 0.876 233 R HN 0.393 nan 8.270 nan 0.000 0.457 234 L N 0.257 121.445 121.223 -0.058 0.000 2.857 234 L HA 0.140 4.440 4.340 -0.066 0.000 0.249 234 L C 1.794 178.745 176.870 0.134 0.000 1.172 234 L CA -0.222 54.669 54.840 0.084 0.000 0.980 234 L CB 0.197 42.347 42.059 0.151 0.000 1.299 234 L HN -0.139 nan 8.230 nan 0.000 0.535 235 K N 1.485 121.844 120.400 -0.068 0.000 2.063 235 K HA -0.180 4.100 4.320 -0.066 0.000 0.208 235 K C 1.844 178.422 176.600 -0.037 0.000 1.048 235 K CA 1.710 57.952 56.287 -0.076 0.000 0.928 235 K CB 0.025 32.359 32.500 -0.276 0.000 0.713 235 K HN 0.118 nan 8.250 nan 0.000 0.442 236 K N -1.025 119.349 120.400 -0.044 0.000 2.032 236 K HA -0.191 4.089 4.320 -0.066 0.000 0.209 236 K C 2.034 178.665 176.600 0.051 0.000 1.048 236 K CA 1.718 58.004 56.287 -0.003 0.000 0.927 236 K CB -0.468 32.037 32.500 0.008 0.000 0.712 236 K HN 0.329 nan 8.250 nan 0.000 0.441 237 W N 1.881 123.165 121.300 -0.028 0.000 2.358 237 W HA -0.154 4.466 4.660 -0.068 0.000 0.303 237 W C 1.578 178.054 176.519 -0.071 0.000 1.208 237 W CA 1.302 58.627 57.345 -0.035 0.000 1.274 237 W CB -0.295 29.189 29.460 0.040 0.000 1.138 237 W HN -0.056 nan 8.180 nan 0.000 0.515 238 I N 0.345 120.835 120.570 -0.134 0.000 2.208 238 I HA -0.346 3.784 4.170 -0.066 0.000 0.245 238 I C 2.488 178.315 176.117 -0.484 0.000 1.097 238 I CA 1.696 62.743 61.300 -0.422 0.000 1.363 238 I CB -0.710 37.216 38.000 -0.122 0.000 1.051 238 I HN 0.048 nan 8.210 nan 0.000 0.413 239 Q N 1.112 120.740 119.800 -0.287 0.000 2.079 239 Q HA -0.207 4.093 4.340 -0.066 0.000 0.200 239 Q C 2.069 177.891 176.000 -0.295 0.000 0.974 239 Q CA 1.620 57.266 55.803 -0.261 0.000 0.840 239 Q CB -0.231 28.422 28.738 -0.142 0.000 0.898 239 Q HN 0.326 nan 8.270 nan 0.000 0.430 240 K N -0.795 119.436 120.400 -0.282 0.000 2.044 240 K HA -0.148 4.132 4.320 -0.066 0.000 0.210 240 K C 1.788 178.191 176.600 -0.327 0.000 1.049 240 K CA 1.667 57.804 56.287 -0.251 0.000 0.927 240 K CB -0.121 32.272 32.500 -0.178 0.000 0.713 240 K HN 0.111 nan 8.250 nan 0.000 0.443 241 V N 1.326 120.906 119.914 -0.556 0.000 2.295 241 V HA -0.250 3.831 4.120 -0.066 0.000 0.246 241 V C 2.324 178.125 176.094 -0.488 0.000 1.049 241 V CA 1.877 63.843 62.300 -0.558 0.000 1.024 241 V CB -0.336 30.828 31.823 -1.099 0.000 0.648 241 V HN 0.330 nan 8.190 nan 0.000 0.447 242 I N 0.189 120.328 120.570 -0.717 0.000 2.252 242 I HA -0.214 3.916 4.170 -0.066 0.000 0.245 242 I C 2.118 178.075 176.117 -0.266 0.000 1.102 242 I CA 1.548 62.427 61.300 -0.701 0.000 1.385 242 I CB -0.386 37.099 38.000 -0.858 0.000 1.064 242 I HN 0.305 nan 8.210 nan 0.000 0.414 243 D N -0.100 120.153 120.400 -0.245 0.000 2.219 243 D HA -0.213 4.387 4.640 -0.066 0.000 0.205 243 D C 2.031 178.231 176.300 -0.166 0.000 0.970 243 D CA 0.892 54.797 54.000 -0.157 0.000 0.851 243 D CB -0.054 40.659 40.800 -0.146 0.000 0.943 243 D HN 0.469 nan 8.370 nan 0.000 0.488 244 Q N -0.998 118.655 119.800 -0.246 0.000 2.259 244 Q HA 0.015 4.315 4.340 -0.066 0.000 0.201 244 Q C 0.947 176.648 176.000 -0.498 0.000 0.938 244 Q CA 0.620 56.159 55.803 -0.439 0.000 0.872 244 Q CB 0.050 28.363 28.738 -0.708 0.000 0.971 244 Q HN 0.201 nan 8.270 nan 0.000 0.494 245 F N 0.580 120.519 119.950 -0.017 0.000 2.695 245 F HA 0.400 4.887 4.527 -0.066 0.000 0.303 245 F C 1.254 177.200 175.800 0.243 0.000 1.091 245 F CA 0.228 58.309 58.000 0.135 0.000 1.300 245 F CB 0.417 39.534 39.000 0.195 0.000 1.071 245 F HN 0.220 nan 8.300 nan 0.000 0.578 246 G N 0.000 109.001 108.800 0.334 0.000 5.446 246 G HA2 0.000 3.920 3.960 -0.066 0.000 0.244 246 G HA3 0.000 3.920 3.960 -0.066 0.000 0.244 246 G CA 0.000 45.300 45.100 0.333 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925