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 3cfk_1_P DATA FIRST_RESID 1 DATA SEQUENCE EVKLLESGGG LAQPGGSLKL ScAASGFDFR RYWMTWVRQA PGKGLEWIGE DATA SEQUENCE IPDSRTINYM PSLKDKFIIS RDNAKNSLYL QLRSEDSALY YcVRLDFDVL DATA SEQUENCE DYWGQGTSVT VSSASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKVXXEPK 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 0.000 176.575 176.600 -0.041 0.000 1.382 1 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 1 E CB 0.000 29.706 29.700 0.011 0.000 0.812 2 V N 1.960 121.793 119.914 -0.136 0.000 2.572 2 V HA 0.142 4.262 4.120 0.000 0.000 0.291 2 V C -0.226 175.835 176.094 -0.056 0.000 1.039 2 V CA 0.577 62.772 62.300 -0.175 0.000 1.055 2 V CB 0.464 31.821 31.823 -0.777 0.000 0.969 2 V HN 0.461 nan 8.190 nan 0.000 0.482 3 K N 5.495 125.915 120.400 0.034 0.000 2.378 3 K HA 0.697 5.017 4.320 0.000 0.000 0.252 3 K C -1.260 175.385 176.600 0.075 0.000 0.931 3 K CA -0.603 55.710 56.287 0.043 0.000 0.794 3 K CB 2.227 34.735 32.500 0.014 0.000 1.181 3 K HN 0.470 nan 8.250 nan 0.000 0.425 4 L N 4.677 125.945 121.223 0.074 0.000 2.462 4 L HA 0.352 4.693 4.340 0.000 0.000 0.255 4 L C -1.032 175.869 176.870 0.051 0.000 1.076 4 L CA -0.504 54.375 54.840 0.065 0.000 0.920 4 L CB 0.760 42.868 42.059 0.081 0.000 1.214 4 L HN 0.435 nan 8.230 nan 0.000 0.472 5 L N 2.564 123.800 121.223 0.022 0.000 2.261 5 L HA 0.325 4.665 4.340 0.000 0.000 0.289 5 L C 0.244 177.139 176.870 0.042 0.000 1.059 5 L CA -0.375 54.485 54.840 0.033 0.000 0.816 5 L CB 1.018 43.085 42.059 0.013 0.000 1.191 5 L HN 0.517 nan 8.230 nan 0.000 0.431 6 E N 2.130 122.379 120.200 0.082 0.000 2.349 6 E HA 0.493 4.843 4.350 0.000 0.000 0.262 6 E C -0.240 176.422 176.600 0.103 0.000 1.088 6 E CA -0.128 56.350 56.400 0.130 0.000 0.899 6 E CB 1.496 31.316 29.700 0.199 0.000 1.044 6 E HN 0.665 nan 8.360 nan 0.000 0.420 7 S N -0.563 115.206 115.700 0.116 0.000 2.636 7 S HA 0.696 5.166 4.470 0.000 0.000 0.268 7 S C 0.456 175.094 174.600 0.063 0.000 1.159 7 S CA -0.448 57.795 58.200 0.071 0.000 0.815 7 S CB 1.413 64.641 63.200 0.048 0.000 1.130 7 S HN 0.958 nan 8.310 nan 0.000 0.471 8 G N -0.707 108.108 108.800 0.023 0.000 2.184 8 G HA2 0.105 4.065 3.960 0.000 0.000 0.206 8 G HA3 0.105 4.065 3.960 0.000 0.000 0.206 8 G C 0.663 175.539 174.900 -0.039 0.000 0.995 8 G CA 0.202 45.299 45.100 -0.005 0.000 0.651 8 G HN 1.520 nan 8.290 nan 0.000 0.511 9 G N -0.732 108.049 108.800 -0.031 0.000 2.563 9 G HA2 0.838 4.798 3.960 0.000 0.000 0.283 9 G HA3 0.838 4.798 3.960 0.000 0.000 0.283 9 G C 0.740 175.610 174.900 -0.048 0.000 1.309 9 G CA 0.987 46.057 45.100 -0.049 0.000 1.022 9 G HN 1.850 nan 8.290 nan 0.000 0.501 10 G N -1.858 106.911 108.800 -0.051 0.000 2.278 10 G HA2 0.254 4.215 3.960 0.000 0.000 0.265 10 G HA3 0.254 4.215 3.960 0.000 0.000 0.265 10 G C -1.245 173.624 174.900 -0.052 0.000 1.329 10 G CA -0.448 44.616 45.100 -0.060 0.000 1.017 10 G HN 0.989 nan 8.290 nan 0.000 0.472 11 L N 1.317 122.514 121.223 -0.045 0.000 2.319 11 L HA 0.695 5.035 4.340 0.000 0.000 0.280 11 L C 0.732 177.599 176.870 -0.004 0.000 1.099 11 L CA 0.700 55.531 54.840 -0.015 0.000 0.828 11 L CB 0.857 42.924 42.059 0.013 0.000 1.150 11 L HN 1.386 nan 8.230 nan 0.000 0.442 12 A N 4.647 127.470 122.820 0.006 0.000 2.401 12 A HA 0.625 4.945 4.320 0.000 0.000 0.310 12 A C -0.948 176.649 177.584 0.021 0.000 1.075 12 A CA -0.654 51.383 52.037 -0.001 0.000 0.746 12 A CB 1.242 20.226 19.000 -0.027 0.000 1.277 12 A HN 0.671 nan 8.150 nan 0.000 0.425 13 Q N 1.008 120.816 119.800 0.013 0.000 2.259 13 Q HA 0.369 4.709 4.340 0.000 0.000 0.246 13 Q C -2.329 173.676 176.000 0.009 0.000 0.920 13 Q CA -1.696 54.119 55.803 0.020 0.000 0.895 13 Q CB 0.829 29.576 28.738 0.014 0.000 1.220 13 Q HN 0.429 nan 8.270 nan 0.000 0.439 14 P HA -0.048 nan 4.420 nan 0.000 0.265 14 P C 0.404 177.699 177.300 -0.009 0.000 1.193 14 P CA 1.011 64.115 63.100 0.006 0.000 0.765 14 P CB 0.524 32.233 31.700 0.014 0.000 0.823 15 G N 1.701 110.487 108.800 -0.022 0.000 2.320 15 G HA2 -0.189 3.771 3.960 0.000 0.000 0.242 15 G HA3 -0.189 3.771 3.960 0.000 0.000 0.242 15 G C 0.687 175.561 174.900 -0.043 0.000 1.033 15 G CA -0.032 45.048 45.100 -0.033 0.000 0.620 15 G HN 0.896 nan 8.290 nan 0.000 0.517 16 G N 0.124 108.901 108.800 -0.039 0.000 2.616 16 G HA2 0.640 4.600 3.960 0.000 0.000 0.268 16 G HA3 0.640 4.600 3.960 0.000 0.000 0.268 16 G C 0.441 175.301 174.900 -0.066 0.000 1.213 16 G CA 1.150 46.223 45.100 -0.046 0.000 0.926 16 G HN 1.691 nan 8.290 nan 0.000 0.523 17 S N -1.576 114.082 115.700 -0.071 0.000 2.689 17 S HA 0.821 5.292 4.470 0.000 0.000 0.306 17 S C -1.047 173.497 174.600 -0.092 0.000 1.104 17 S CA -0.773 57.373 58.200 -0.091 0.000 0.973 17 S CB 2.027 65.173 63.200 -0.090 0.000 1.121 17 S HN 0.849 nan 8.310 nan 0.000 0.523 18 L N 0.345 121.499 121.223 -0.115 0.000 2.591 18 L HA 0.595 4.935 4.340 0.000 0.000 0.257 18 L C -1.431 175.356 176.870 -0.139 0.000 0.935 18 L CA -0.314 54.453 54.840 -0.122 0.000 0.873 18 L CB 2.240 44.213 42.059 -0.144 0.000 1.397 18 L HN 0.985 nan 8.230 nan 0.000 0.414 19 K N 4.594 124.925 120.400 -0.114 0.000 2.483 19 K HA 0.658 4.978 4.320 0.000 0.000 0.256 19 K C -1.498 175.055 176.600 -0.079 0.000 0.961 19 K CA -0.502 55.726 56.287 -0.098 0.000 0.873 19 K CB 0.801 33.260 32.500 -0.068 0.000 1.107 19 K HN 0.647 nan 8.250 nan 0.000 0.432 20 L N 2.677 123.813 121.223 -0.146 0.000 2.399 20 L HA 0.450 4.791 4.340 0.000 0.000 0.266 20 L C 0.267 177.209 176.870 0.121 0.000 1.114 20 L CA -0.552 54.231 54.840 -0.096 0.000 0.804 20 L CB 1.555 43.412 42.059 -0.338 0.000 1.146 20 L HN 0.768 nan 8.230 nan 0.000 0.451 21 S N 0.477 116.325 115.700 0.247 0.000 2.618 21 S HA 0.677 5.148 4.470 0.000 0.000 0.277 21 S C -1.154 173.596 174.600 0.251 0.000 1.138 21 S CA -0.832 57.553 58.200 0.309 0.000 0.844 21 S CB 2.070 65.466 63.200 0.326 0.000 1.127 21 S HN 0.764 nan 8.310 nan 0.000 0.474 22 c N 1.705 120.340 118.600 0.058 0.000 2.716 22 c HA 0.819 5.389 4.570 0.000 0.000 0.366 22 c C -0.317 173.678 174.090 -0.159 0.000 1.073 22 c CA 0.257 56.575 56.329 -0.018 0.000 1.260 22 c CB 0.078 42.534 42.510 -0.090 0.000 1.755 22 c HN 1.373 nan 8.230 nan 0.000 0.475 23 A N 4.289 127.030 122.820 -0.130 0.000 2.304 23 A HA 0.917 5.237 4.320 0.000 0.000 0.323 23 A C -0.055 177.413 177.584 -0.194 0.000 1.195 23 A CA 0.147 52.061 52.037 -0.206 0.000 0.826 23 A CB 1.036 19.952 19.000 -0.141 0.000 1.184 23 A HN 1.986 nan 8.150 nan 0.000 0.496 24 A N 1.818 124.443 122.820 -0.325 0.000 2.355 24 A HA 0.895 5.215 4.320 0.000 0.000 0.324 24 A C 0.106 177.489 177.584 -0.335 0.000 1.117 24 A CA 0.112 51.995 52.037 -0.257 0.000 0.785 24 A CB 1.080 19.934 19.000 -0.243 0.000 1.254 24 A HN 2.120 nan 8.150 nan 0.000 0.453 25 S N -0.246 115.316 115.700 -0.229 0.000 2.638 25 S HA 0.756 5.226 4.470 0.000 0.000 0.274 25 S C 0.458 174.985 174.600 -0.122 0.000 1.157 25 S CA 0.132 58.194 58.200 -0.229 0.000 0.826 25 S CB 1.089 64.209 63.200 -0.134 0.000 1.139 25 S HN 2.639 nan 8.310 nan 0.000 0.474 26 G N -0.038 108.703 108.800 -0.098 0.000 2.176 26 G HA2 -0.073 3.887 3.960 0.000 0.000 0.253 26 G HA3 -0.073 3.887 3.960 0.000 0.000 0.253 26 G C -0.205 174.768 174.900 0.122 0.000 0.979 26 G CA 0.635 45.743 45.100 0.013 0.000 0.641 26 G HN 1.985 nan 8.290 nan 0.000 0.530 27 F N -2.172 117.716 119.950 -0.104 0.000 2.741 27 F HA 0.698 5.225 4.527 0.000 0.000 0.313 27 F C -0.807 174.998 175.800 0.008 0.000 1.153 27 F CA -1.835 56.111 58.000 -0.091 0.000 0.931 27 F CB 0.697 39.541 39.000 -0.260 0.000 1.335 27 F HN -0.095 nan 8.300 nan 0.000 0.460 28 D N 1.916 122.440 120.400 0.206 0.000 2.545 28 D HA 0.060 4.700 4.640 0.000 0.000 0.227 28 D C 0.947 177.393 176.300 0.244 0.000 1.150 28 D CA -0.077 54.022 54.000 0.164 0.000 1.046 28 D CB -0.470 40.458 40.800 0.213 0.000 1.098 28 D HN 0.559 nan 8.370 nan 0.000 0.502 29 F N 3.082 122.885 119.950 -0.246 0.000 2.115 29 F HA -0.263 4.264 4.527 0.000 0.000 0.300 29 F C 1.993 177.833 175.800 0.067 0.000 1.092 29 F CA 1.569 59.455 58.000 -0.189 0.000 1.245 29 F CB 0.148 38.900 39.000 -0.414 0.000 0.995 29 F HN 0.254 nan 8.300 nan 0.000 0.481 30 R N -0.194 120.389 120.500 0.139 0.000 2.185 30 R HA -0.198 4.142 4.340 0.000 0.000 0.247 30 R C 2.089 178.371 176.300 -0.031 0.000 1.159 30 R CA 1.779 57.903 56.100 0.039 0.000 0.988 30 R CB -0.344 29.993 30.300 0.062 0.000 0.871 30 R HN 0.384 nan 8.270 nan 0.000 0.458 31 R N -1.399 119.138 120.500 0.061 0.000 2.290 31 R HA 0.085 4.425 4.340 0.000 0.000 0.197 31 R C -0.211 176.023 176.300 -0.110 0.000 0.913 31 R CA 0.182 56.268 56.100 -0.023 0.000 1.040 31 R CB 0.432 30.718 30.300 -0.023 0.000 0.992 31 R HN 0.080 nan 8.270 nan 0.000 0.500 32 Y N -0.952 119.297 120.300 -0.084 0.000 2.420 32 Y HA 0.195 4.745 4.550 0.000 0.000 0.334 32 Y C -0.021 175.815 175.900 -0.107 0.000 1.094 32 Y CA -1.354 56.737 58.100 -0.014 0.000 1.126 32 Y CB 0.691 39.184 38.460 0.056 0.000 1.217 32 Y HN -0.108 nan 8.280 nan 0.000 0.462 33 W N 3.682 124.925 121.300 -0.096 0.000 2.170 33 W HA 0.409 5.069 4.660 0.000 0.000 0.336 33 W C -0.447 176.021 176.519 -0.084 0.000 1.283 33 W CA -0.312 56.944 57.345 -0.149 0.000 1.224 33 W CB 0.365 29.710 29.460 -0.192 0.000 1.132 33 W HN 0.127 nan 8.180 nan 0.000 0.571 34 M N 1.929 121.570 119.600 0.068 0.000 2.530 34 M HA 0.459 4.940 4.480 0.000 0.000 0.307 34 M C -0.514 175.770 176.300 -0.026 0.000 1.161 34 M CA -0.750 54.530 55.300 -0.032 0.000 0.903 34 M CB 1.908 34.431 32.600 -0.128 0.000 1.711 34 M HN 0.279 nan 8.290 nan 0.000 0.451 35 T N 0.595 115.063 114.554 -0.144 0.000 2.900 35 T HA 0.605 4.955 4.350 0.000 0.000 0.295 35 T C -1.543 172.962 174.700 -0.324 0.000 1.044 35 T CA -0.484 61.541 62.100 -0.124 0.000 0.995 35 T CB 1.402 70.274 68.868 0.007 0.000 1.072 35 T HN 0.550 nan 8.240 nan 0.000 0.473 36 W N 1.367 122.559 121.300 -0.179 0.000 2.573 36 W HA 0.700 5.360 4.660 0.000 0.000 0.326 36 W C -0.783 175.632 176.519 -0.173 0.000 1.049 36 W CA -0.518 56.751 57.345 -0.125 0.000 1.220 36 W CB 1.469 30.881 29.460 -0.081 0.000 1.373 36 W HN 0.370 nan 8.180 nan 0.000 0.507 37 V N 3.580 123.634 119.914 0.232 0.000 2.876 37 V HA 0.652 4.772 4.120 0.000 0.000 0.312 37 V C -0.375 175.890 176.094 0.285 0.000 1.085 37 V CA -1.369 61.062 62.300 0.218 0.000 0.945 37 V CB 2.096 34.064 31.823 0.241 0.000 1.017 37 V HN 0.600 nan 8.190 nan 0.000 0.428 38 R N 2.415 122.989 120.500 0.124 0.000 2.808 38 R HA 0.804 5.144 4.340 0.000 0.000 0.272 38 R C -1.297 175.030 176.300 0.044 0.000 0.995 38 R CA -0.912 55.110 56.100 -0.130 0.000 0.917 38 R CB 2.408 32.269 30.300 -0.732 0.000 1.217 38 R HN 0.652 nan 8.270 nan 0.000 0.471 39 Q N 1.937 121.740 119.800 0.005 0.000 2.337 39 Q HA 0.436 4.776 4.340 0.000 0.000 0.260 39 Q C -1.238 174.778 176.000 0.027 0.000 0.982 39 Q CA -0.527 55.339 55.803 0.105 0.000 0.734 39 Q CB 2.091 31.000 28.738 0.284 0.000 1.272 39 Q HN 0.854 nan 8.270 nan 0.000 0.461 40 A N 4.536 127.373 122.820 0.029 0.000 2.448 40 A HA 0.441 4.761 4.320 0.000 0.000 0.239 40 A C -2.276 175.347 177.584 0.064 0.000 1.080 40 A CA -0.896 51.167 52.037 0.044 0.000 0.779 40 A CB -0.238 18.798 19.000 0.059 0.000 1.026 40 A HN 0.563 nan 8.150 nan 0.000 0.499 41 P HA 0.243 nan 4.420 nan 0.000 0.263 41 P C 0.877 178.227 177.300 0.082 0.000 1.195 41 P CA 1.794 64.943 63.100 0.081 0.000 0.762 41 P CB 0.453 32.212 31.700 0.099 0.000 0.799 42 G N 1.879 110.726 108.800 0.078 0.000 2.168 42 G HA2 -0.286 3.674 3.960 0.000 0.000 0.257 42 G HA3 -0.286 3.674 3.960 0.000 0.000 0.257 42 G C 0.176 175.113 174.900 0.062 0.000 0.997 42 G CA 0.302 45.444 45.100 0.070 0.000 0.708 42 G HN 0.540 nan 8.290 nan 0.000 0.520 43 K N -0.904 119.535 120.400 0.065 0.000 2.279 43 K HA 0.662 4.982 4.320 0.000 0.000 0.238 43 K C 1.009 177.647 176.600 0.063 0.000 1.084 43 K CA -0.487 55.837 56.287 0.061 0.000 0.885 43 K CB 1.280 33.819 32.500 0.065 0.000 1.319 43 K HN 0.217 nan 8.250 nan 0.000 0.494 44 G N 0.289 109.127 108.800 0.062 0.000 2.563 44 G HA2 0.392 4.353 3.960 0.000 0.000 0.283 44 G HA3 0.392 4.353 3.960 0.000 0.000 0.283 44 G C -0.462 174.493 174.900 0.091 0.000 1.309 44 G CA -0.728 44.411 45.100 0.064 0.000 1.022 44 G HN 0.311 nan 8.290 nan 0.000 0.501 45 L N -0.405 120.880 121.223 0.103 0.000 2.395 45 L HA 0.436 4.776 4.340 0.000 0.000 0.269 45 L C 0.269 177.238 176.870 0.165 0.000 1.133 45 L CA -0.150 54.786 54.840 0.160 0.000 0.812 45 L CB 1.322 43.493 42.059 0.188 0.000 1.125 45 L HN 0.541 nan 8.230 nan 0.000 0.452 46 E N 1.745 122.055 120.200 0.183 0.000 2.283 46 E HA 0.127 4.477 4.350 0.000 0.000 0.258 46 E C -1.541 175.187 176.600 0.212 0.000 0.893 46 E CA -0.743 55.763 56.400 0.176 0.000 0.798 46 E CB 1.076 30.844 29.700 0.114 0.000 1.242 46 E HN 0.444 nan 8.360 nan 0.000 0.414 47 W N 6.456 127.793 121.300 0.063 0.000 2.322 47 W HA 0.140 4.800 4.660 0.000 0.000 0.328 47 W C -0.023 176.497 176.519 0.001 0.000 1.395 47 W CA 0.223 57.596 57.345 0.047 0.000 1.267 47 W CB 0.446 29.933 29.460 0.045 0.000 1.259 47 W HN 0.671 nan 8.180 nan 0.000 0.560 48 I N 4.233 124.479 120.570 -0.540 0.000 2.685 48 I HA 0.369 4.539 4.170 0.000 0.000 0.251 48 I C 1.441 176.964 176.117 -0.990 0.000 1.102 48 I CA 0.831 61.723 61.300 -0.680 0.000 1.442 48 I CB -0.375 37.294 38.000 -0.552 0.000 1.194 48 I HN 0.540 nan 8.210 nan 0.000 0.448 49 G N 0.636 108.650 108.800 -1.310 0.000 2.342 49 G HA2 0.437 4.398 3.960 0.000 0.000 0.297 49 G HA3 0.437 4.398 3.960 0.000 0.000 0.297 49 G C -1.938 172.579 174.900 -0.638 0.000 1.313 49 G CA -0.559 43.780 45.100 -1.269 0.000 0.830 49 G HN 0.222 nan 8.290 nan 0.000 0.506 50 E N -1.176 118.878 120.200 -0.244 0.000 2.390 50 E HA 0.774 5.124 4.350 0.000 0.000 0.277 50 E C -1.136 175.473 176.600 0.016 0.000 0.939 50 E CA -0.946 55.512 56.400 0.097 0.000 0.769 50 E CB 2.800 32.798 29.700 0.497 0.000 1.251 50 E HN 0.695 nan 8.360 nan 0.000 0.450 51 I N 0.673 121.234 120.570 -0.015 0.000 3.660 51 I HA 0.406 4.576 4.170 0.000 0.000 0.287 51 I C -2.186 173.630 176.117 -0.502 0.000 1.142 51 I CA -2.624 58.553 61.300 -0.205 0.000 1.121 51 I CB 2.531 40.454 38.000 -0.129 0.000 1.373 51 I HN 0.371 nan 8.210 nan 0.000 0.473 52 P HA -0.016 nan 4.420 nan 0.000 0.216 52 P C -0.139 176.999 177.300 -0.270 0.000 1.156 52 P CA 1.107 63.966 63.100 -0.400 0.000 0.855 52 P CB -0.037 31.479 31.700 -0.307 0.000 0.786 53 D N -2.048 118.196 120.400 -0.261 0.000 2.342 53 D HA 0.057 4.697 4.640 0.000 0.000 0.221 53 D C -0.133 176.083 176.300 -0.140 0.000 1.101 53 D CA -0.191 53.715 54.000 -0.157 0.000 0.837 53 D CB -0.866 39.862 40.800 -0.120 0.000 0.938 53 D HN -0.161 nan 8.370 nan 0.000 0.508 54 S N -0.761 114.826 115.700 -0.188 0.000 3.635 54 S HA -0.250 4.220 4.470 0.000 0.000 0.328 54 S C 1.025 175.565 174.600 -0.101 0.000 1.135 54 S CA 0.835 58.957 58.200 -0.130 0.000 0.942 54 S CB -1.683 61.487 63.200 -0.049 0.000 0.930 54 S HN 0.577 nan 8.310 nan 0.000 0.512 55 R N -0.085 120.332 120.500 -0.137 0.000 2.279 55 R HA 0.134 4.474 4.340 0.000 0.000 0.195 55 R C -0.020 176.238 176.300 -0.070 0.000 0.905 55 R CA 0.565 56.617 56.100 -0.081 0.000 1.044 55 R CB 0.467 30.724 30.300 -0.071 0.000 1.056 55 R HN 0.308 nan 8.270 nan 0.000 0.535 56 T N 1.970 116.439 114.554 -0.141 0.000 2.788 56 T HA 0.485 4.835 4.350 0.000 0.000 0.296 56 T C -0.319 174.307 174.700 -0.122 0.000 1.009 56 T CA -0.296 61.756 62.100 -0.080 0.000 0.949 56 T CB 1.181 70.030 68.868 -0.032 0.000 0.946 56 T HN 0.022 nan 8.240 nan 0.000 0.453 57 I N 4.073 124.615 120.570 -0.047 0.000 2.466 57 I HA 0.338 4.508 4.170 0.000 0.000 0.279 57 I C -0.345 175.681 176.117 -0.150 0.000 1.033 57 I CA -0.891 60.328 61.300 -0.134 0.000 1.123 57 I CB 1.069 38.999 38.000 -0.117 0.000 1.237 57 I HN 0.423 nan 8.210 nan 0.000 0.460 58 N N 5.468 124.109 118.700 -0.099 0.000 2.473 58 N HA 0.509 5.249 4.740 0.000 0.000 0.291 58 N C -1.196 174.192 175.510 -0.203 0.000 1.083 58 N CA -0.315 52.764 53.050 0.048 0.000 0.951 58 N CB 2.002 40.685 38.487 0.327 0.000 1.164 58 N HN 0.326 nan 8.380 nan 0.000 0.480 59 Y N 0.011 120.402 120.300 0.151 0.000 2.570 59 Y HA 0.344 4.894 4.550 0.000 0.000 0.345 59 Y C 0.752 176.743 175.900 0.151 0.000 1.014 59 Y CA -0.968 57.131 58.100 -0.002 0.000 1.063 59 Y CB 1.458 39.948 38.460 0.050 0.000 1.272 59 Y HN 0.303 nan 8.280 nan 0.000 0.477 60 M N 3.925 123.654 119.600 0.215 0.000 2.245 60 M HA 0.283 4.763 4.480 0.000 0.000 0.344 60 M C -2.441 174.022 176.300 0.271 0.000 1.170 60 M CA -1.158 54.328 55.300 0.309 0.000 1.135 60 M CB 0.667 33.381 32.600 0.189 0.000 1.574 60 M HN 0.329 nan 8.290 nan 0.000 0.452 61 P HA -0.006 nan 4.420 nan 0.000 0.260 61 P C -1.277 176.137 177.300 0.190 0.000 1.172 61 P CA 0.366 63.579 63.100 0.188 0.000 0.760 61 P CB 0.264 32.056 31.700 0.154 0.000 0.773 62 S N 2.234 118.031 115.700 0.162 0.000 2.655 62 S HA 0.505 4.976 4.470 0.000 0.000 0.266 62 S C -1.010 173.627 174.600 0.061 0.000 1.149 62 S CA -1.029 57.261 58.200 0.151 0.000 0.818 62 S CB 0.400 63.778 63.200 0.297 0.000 1.130 62 S HN 0.121 nan 8.310 nan 0.000 0.476 63 L N 1.335 122.560 121.223 0.003 0.000 2.439 63 L HA 0.471 4.811 4.340 0.000 0.000 0.261 63 L C 0.508 177.336 176.870 -0.070 0.000 1.153 63 L CA -0.905 53.916 54.840 -0.032 0.000 0.808 63 L CB 0.449 42.479 42.059 -0.049 0.000 1.126 63 L HN 0.648 nan 8.230 nan 0.000 0.460 64 K N 1.956 122.319 120.400 -0.062 0.000 2.453 64 K HA -0.067 4.253 4.320 0.000 0.000 0.280 64 K C -0.223 176.309 176.600 -0.114 0.000 1.045 64 K CA 0.351 56.591 56.287 -0.078 0.000 1.059 64 K CB 0.070 32.541 32.500 -0.048 0.000 0.901 64 K HN 0.613 nan 8.250 nan 0.000 0.475 65 D N 1.012 121.320 120.400 -0.153 0.000 2.978 65 D HA -0.226 4.414 4.640 0.000 0.000 0.205 65 D C 1.154 177.337 176.300 -0.195 0.000 1.093 65 D CA 1.527 55.432 54.000 -0.158 0.000 1.006 65 D CB -0.489 40.249 40.800 -0.105 0.000 1.116 65 D HN 0.599 nan 8.370 nan 0.000 0.419 66 K N 0.590 120.844 120.400 -0.243 0.000 2.001 66 K HA -0.154 4.166 4.320 0.000 0.000 0.223 66 K C 0.445 176.758 176.600 -0.477 0.000 1.055 66 K CA 1.507 57.553 56.287 -0.402 0.000 0.965 66 K CB -0.289 31.907 32.500 -0.506 0.000 0.730 66 K HN 0.181 nan 8.250 nan 0.000 0.449 67 F N 0.334 120.175 119.950 -0.181 0.000 2.404 67 F HA 0.444 4.971 4.527 0.000 0.000 0.339 67 F C -0.099 175.576 175.800 -0.207 0.000 1.105 67 F CA -0.825 57.082 58.000 -0.156 0.000 1.087 67 F CB 1.029 39.991 39.000 -0.064 0.000 1.143 67 F HN -0.087 nan 8.300 nan 0.000 0.491 68 I N 4.637 125.272 120.570 0.108 0.000 2.439 68 I HA 0.368 4.538 4.170 0.000 0.000 0.285 68 I C -0.704 175.560 176.117 0.245 0.000 1.021 68 I CA -0.418 60.978 61.300 0.160 0.000 1.091 68 I CB 1.632 39.668 38.000 0.060 0.000 1.242 68 I HN 0.451 nan 8.210 nan 0.000 0.439 69 I N 5.742 126.552 120.570 0.400 0.000 2.385 69 I HA 0.430 4.600 4.170 0.000 0.000 0.294 69 I C 0.279 176.536 176.117 0.234 0.000 0.988 69 I CA 0.061 61.526 61.300 0.275 0.000 1.265 69 I CB 1.648 39.764 38.000 0.194 0.000 1.388 69 I HN 0.667 nan 8.210 nan 0.000 0.480 70 S N 6.310 122.174 115.700 0.273 0.000 2.685 70 S HA 0.840 5.310 4.470 0.000 0.000 0.282 70 S C -0.838 173.959 174.600 0.329 0.000 1.159 70 S CA -1.058 57.294 58.200 0.253 0.000 0.833 70 S CB 2.593 65.929 63.200 0.226 0.000 1.151 70 S HN 0.773 nan 8.310 nan 0.000 0.485 71 R N -0.266 120.404 120.500 0.284 0.000 2.739 71 R HA 0.701 5.041 4.340 0.000 0.000 0.271 71 R C -2.321 174.152 176.300 0.288 0.000 1.010 71 R CA -0.712 55.549 56.100 0.269 0.000 0.897 71 R CB 1.437 31.853 30.300 0.193 0.000 1.236 71 R HN 0.580 nan 8.270 nan 0.000 0.466 72 D N 0.929 121.492 120.400 0.272 0.000 2.420 72 D HA 0.235 4.875 4.640 0.000 0.000 0.255 72 D C -0.361 176.024 176.300 0.142 0.000 1.185 72 D CA -0.558 53.571 54.000 0.215 0.000 0.904 72 D CB 1.188 42.159 40.800 0.285 0.000 1.102 72 D HN 0.531 nan 8.370 nan 0.000 0.534 73 N N 2.017 120.827 118.700 0.182 0.000 2.289 73 N HA -0.097 4.643 4.740 0.000 0.000 0.184 73 N C 1.592 177.147 175.510 0.076 0.000 1.016 73 N CA 1.039 54.224 53.050 0.225 0.000 0.872 73 N CB 0.039 38.632 38.487 0.176 0.000 0.973 73 N HN 0.528 nan 8.380 nan 0.000 0.433 74 A N 0.589 123.431 122.820 0.036 0.000 2.015 74 A HA -0.037 4.283 4.320 0.000 0.000 0.219 74 A C 1.790 179.345 177.584 -0.048 0.000 1.163 74 A CA 1.122 53.158 52.037 -0.002 0.000 0.646 74 A CB -0.055 18.950 19.000 0.008 0.000 0.806 74 A HN 0.174 nan 8.150 nan 0.000 0.448 75 K N -0.299 120.059 120.400 -0.070 0.000 2.372 75 K HA 0.088 4.408 4.320 0.000 0.000 0.200 75 K C -0.424 175.997 176.600 -0.299 0.000 1.022 75 K CA -0.177 56.036 56.287 -0.123 0.000 1.125 75 K CB 0.232 32.708 32.500 -0.039 0.000 0.855 75 K HN 0.356 nan 8.250 nan 0.000 0.524 76 N N 1.626 120.055 118.700 -0.450 0.000 2.707 76 N HA -0.154 4.587 4.740 0.000 0.000 0.253 76 N C -1.190 173.505 175.510 -1.358 0.000 0.998 76 N CA 0.961 53.359 53.050 -1.087 0.000 0.751 76 N CB -1.030 36.994 38.487 -0.772 0.000 0.920 76 N HN 0.060 nan 8.380 nan 0.000 0.539 77 S N -0.028 115.120 115.700 -0.920 0.000 2.548 77 S HA 0.703 5.173 4.470 0.000 0.000 0.286 77 S C -0.366 173.946 174.600 -0.480 0.000 1.098 77 S CA -0.769 57.041 58.200 -0.649 0.000 0.930 77 S CB 2.756 65.656 63.200 -0.499 0.000 1.070 77 S HN 0.294 nan 8.310 nan 0.000 0.480 78 L N 2.769 123.730 121.223 -0.436 0.000 2.346 78 L HA 0.747 5.087 4.340 0.000 0.000 0.274 78 L C -2.009 174.714 176.870 -0.246 0.000 1.007 78 L CA -0.298 54.434 54.840 -0.178 0.000 0.818 78 L CB 1.012 43.066 42.059 -0.007 0.000 1.284 78 L HN 0.665 nan 8.230 nan 0.000 0.424 79 Y N 4.403 124.960 120.300 0.428 0.000 2.512 79 Y HA 0.719 5.269 4.550 0.000 0.000 0.348 79 Y C -0.998 175.033 175.900 0.217 0.000 0.990 79 Y CA -0.938 57.355 58.100 0.322 0.000 1.033 79 Y CB 2.021 40.567 38.460 0.144 0.000 1.259 79 Y HN 0.506 nan 8.280 nan 0.000 0.461 80 L N 2.679 123.882 121.223 -0.033 0.000 2.441 80 L HA 0.516 4.856 4.340 0.000 0.000 0.270 80 L C -1.034 175.681 176.870 -0.258 0.000 0.973 80 L CA -0.457 54.120 54.840 -0.438 0.000 0.842 80 L CB 1.755 42.935 42.059 -1.466 0.000 1.239 80 L HN 0.751 nan 8.230 nan 0.000 0.406 81 Q N 3.695 123.429 119.800 -0.109 0.000 2.214 81 Q HA 0.864 5.204 4.340 0.000 0.000 0.251 81 Q C -1.691 174.241 176.000 -0.113 0.000 0.936 81 Q CA -0.653 55.088 55.803 -0.103 0.000 0.894 81 Q CB 1.583 30.285 28.738 -0.060 0.000 1.252 81 Q HN 0.765 nan 8.270 nan 0.000 0.448 82 L N 2.043 123.213 121.223 -0.088 0.000 2.666 82 L HA 0.489 4.829 4.340 0.000 0.000 0.259 82 L C -1.109 175.743 176.870 -0.029 0.000 0.919 82 L CA -0.498 54.302 54.840 -0.066 0.000 0.927 82 L CB 2.104 44.131 42.059 -0.054 0.000 1.423 82 L HN 0.642 nan 8.230 nan 0.000 0.426 83 R N 0.091 120.585 120.500 -0.010 0.000 2.919 83 R HA 0.415 4.755 4.340 0.000 0.000 0.260 83 R C 0.917 177.245 176.300 0.045 0.000 1.067 83 R CA -0.216 55.893 56.100 0.016 0.000 1.003 83 R CB 1.972 32.280 30.300 0.013 0.000 1.192 83 R HN 0.724 nan 8.270 nan 0.000 0.488 84 S N 0.196 115.929 115.700 0.055 0.000 2.400 84 S HA -0.178 4.292 4.470 0.000 0.000 0.232 84 S C 1.149 175.802 174.600 0.087 0.000 1.025 84 S CA 1.461 59.708 58.200 0.077 0.000 0.993 84 S CB -0.149 63.097 63.200 0.076 0.000 0.808 84 S HN 0.639 nan 8.310 nan 0.000 0.478 85 E N 1.066 121.313 120.200 0.078 0.000 2.265 85 E HA -0.114 4.236 4.350 0.000 0.000 0.196 85 E C 1.083 177.755 176.600 0.120 0.000 0.996 85 E CA 1.163 57.617 56.400 0.090 0.000 0.832 85 E CB -0.147 29.601 29.700 0.081 0.000 0.756 85 E HN 0.669 nan 8.360 nan 0.000 0.491 86 D N 0.411 120.889 120.400 0.130 0.000 2.355 86 D HA 0.003 4.643 4.640 0.000 0.000 0.218 86 D C 0.042 176.489 176.300 0.246 0.000 1.004 86 D CA 0.291 54.414 54.000 0.205 0.000 0.880 86 D CB 0.216 41.107 40.800 0.152 0.000 0.911 86 D HN -0.073 nan 8.370 nan 0.000 0.528 87 S N 0.728 116.528 115.700 0.168 0.000 2.515 87 S HA 0.421 4.891 4.470 0.000 0.000 0.285 87 S C 0.309 174.993 174.600 0.141 0.000 1.265 87 S CA -0.273 58.023 58.200 0.160 0.000 1.079 87 S CB 0.991 64.265 63.200 0.124 0.000 0.877 87 S HN 0.353 nan 8.310 nan 0.000 0.493 88 A N 3.286 126.203 122.820 0.162 0.000 2.515 88 A HA 0.561 4.881 4.320 0.000 0.000 0.292 88 A C -1.554 176.040 177.584 0.017 0.000 1.065 88 A CA -0.858 51.189 52.037 0.016 0.000 0.641 88 A CB 0.559 19.437 19.000 -0.204 0.000 1.306 88 A HN 0.612 nan 8.150 nan 0.000 0.441 89 L N 1.074 122.227 121.223 -0.118 0.000 2.305 89 L HA 0.436 4.776 4.340 0.000 0.000 0.281 89 L C -1.288 175.307 176.870 -0.459 0.000 1.085 89 L CA -0.213 54.492 54.840 -0.224 0.000 0.813 89 L CB 0.623 42.492 42.059 -0.317 0.000 1.157 89 L HN 0.681 nan 8.230 nan 0.000 0.436 90 Y N 2.963 123.106 120.300 -0.262 0.000 2.331 90 Y HA 0.379 4.929 4.550 0.000 0.000 0.338 90 Y C -0.631 175.259 175.900 -0.017 0.000 0.976 90 Y CA -0.485 57.580 58.100 -0.059 0.000 1.137 90 Y CB 0.920 39.414 38.460 0.057 0.000 1.172 90 Y HN 0.296 nan 8.280 nan 0.000 0.478 91 Y N 1.509 122.060 120.300 0.419 0.000 2.341 91 Y HA 0.376 4.926 4.550 0.000 0.000 0.337 91 Y C 0.109 176.047 175.900 0.064 0.000 1.014 91 Y CA -1.105 57.165 58.100 0.284 0.000 1.111 91 Y CB 1.159 39.817 38.460 0.330 0.000 1.194 91 Y HN 0.568 nan 8.280 nan 0.000 0.462 92 c N 4.944 123.516 118.600 -0.045 0.000 2.566 92 c HA 0.678 5.248 4.570 0.000 0.000 0.393 92 c C -0.228 173.656 174.090 -0.344 0.000 1.309 92 c CA -0.293 55.705 56.329 -0.552 0.000 1.801 92 c CB -1.673 40.575 42.510 -0.438 0.000 2.493 92 c HN 0.624 nan 8.230 nan 0.000 0.575 93 V N 7.328 126.953 119.914 -0.481 0.000 2.638 93 V HA 0.485 4.605 4.120 0.000 0.000 0.306 93 V C -0.134 175.750 176.094 -0.350 0.000 1.052 93 V CA -0.735 61.236 62.300 -0.548 0.000 0.885 93 V CB 1.809 33.031 31.823 -1.002 0.000 0.999 93 V HN 0.868 nan 8.190 nan 0.000 0.424 94 R N 3.820 124.171 120.500 -0.249 0.000 2.308 94 R HA 0.631 4.971 4.340 0.000 0.000 0.305 94 R C -1.093 175.171 176.300 -0.060 0.000 1.053 94 R CA -0.352 55.665 56.100 -0.138 0.000 0.957 94 R CB 1.095 31.233 30.300 -0.270 0.000 1.022 94 R HN 0.615 nan 8.270 nan 0.000 0.461 95 L N 3.684 124.952 121.223 0.073 0.000 2.272 95 L HA 0.364 4.704 4.340 0.000 0.000 0.289 95 L C -1.199 175.822 176.870 0.252 0.000 1.032 95 L CA -0.291 54.633 54.840 0.141 0.000 0.810 95 L CB 1.547 43.724 42.059 0.197 0.000 1.205 95 L HN 0.755 nan 8.230 nan 0.000 0.422 96 D N 3.931 124.447 120.400 0.194 0.000 2.347 96 D HA 0.246 4.886 4.640 0.000 0.000 0.235 96 D C -0.833 175.552 176.300 0.141 0.000 1.149 96 D CA 0.052 54.183 54.000 0.218 0.000 0.850 96 D CB 0.405 41.310 40.800 0.175 0.000 1.061 96 D HN 0.285 nan 8.370 nan 0.000 0.487 97 F N 2.196 122.083 119.950 -0.104 0.000 2.380 97 F HA 0.442 4.969 4.527 0.000 0.000 0.321 97 F C 0.327 176.048 175.800 -0.132 0.000 1.103 97 F CA -0.351 57.531 58.000 -0.197 0.000 1.067 97 F CB 1.282 40.116 39.000 -0.276 0.000 1.265 97 F HN 0.242 nan 8.300 nan 0.000 0.517 98 D N 1.912 122.218 120.400 -0.155 0.000 2.484 98 D HA 0.029 4.669 4.640 0.000 0.000 0.223 98 D C -1.093 175.111 176.300 -0.160 0.000 1.350 98 D CA -0.075 53.869 54.000 -0.094 0.000 0.940 98 D CB 0.545 41.301 40.800 -0.073 0.000 1.525 98 D HN 0.184 nan 8.370 nan 0.000 0.504 99 V N 4.115 123.962 119.914 -0.113 0.000 2.000 99 V HA 0.020 4.140 4.120 0.000 0.000 0.257 99 V C 0.763 176.803 176.094 -0.089 0.000 1.801 99 V CA 0.763 62.988 62.300 -0.124 0.000 1.713 99 V CB -0.982 30.822 31.823 -0.033 0.000 1.531 99 V HN 0.378 nan 8.190 nan 0.000 0.493 100 L N 2.441 123.700 121.223 0.060 0.000 2.335 100 L HA 0.379 4.719 4.340 0.000 0.000 0.268 100 L C 0.935 177.905 176.870 0.167 0.000 1.037 100 L CA -0.468 54.409 54.840 0.061 0.000 0.895 100 L CB 1.199 43.319 42.059 0.102 0.000 1.266 100 L HN 0.393 nan 8.230 nan 0.000 0.439 101 D N 1.039 121.463 120.400 0.040 0.000 2.269 101 D HA -0.074 4.566 4.640 0.000 0.000 0.220 101 D C 0.105 176.299 176.300 -0.176 0.000 0.962 101 D CA 0.830 54.790 54.000 -0.067 0.000 0.884 101 D CB 0.069 40.784 40.800 -0.141 0.000 1.023 101 D HN 0.168 nan 8.370 nan 0.000 0.484 102 Y N -0.831 119.484 120.300 0.024 0.000 2.352 102 Y HA 0.445 4.995 4.550 0.000 0.000 0.339 102 Y C -0.724 175.215 175.900 0.064 0.000 0.992 102 Y CA -1.068 57.067 58.100 0.059 0.000 1.100 102 Y CB 1.378 39.762 38.460 -0.126 0.000 1.192 102 Y HN -0.163 nan 8.280 nan 0.000 0.458 103 W N 1.516 122.852 121.300 0.059 0.000 2.702 103 W HA 0.655 5.315 4.660 0.000 0.000 0.331 103 W C 0.369 176.937 176.519 0.081 0.000 1.049 103 W CA -1.264 56.098 57.345 0.029 0.000 1.230 103 W CB 1.519 30.937 29.460 -0.069 0.000 1.408 103 W HN 0.688 nan 8.180 nan 0.000 0.492 104 G N 0.861 109.841 108.800 0.299 0.000 2.651 104 G HA2 0.080 4.040 3.960 0.000 0.000 0.260 104 G HA3 0.080 4.040 3.960 0.000 0.000 0.260 104 G C 0.382 175.501 174.900 0.366 0.000 1.216 104 G CA -0.362 44.896 45.100 0.264 0.000 0.913 104 G HN 0.625 nan 8.290 nan 0.000 0.535 105 Q N -0.455 119.511 119.800 0.277 0.000 2.311 105 Q HA 0.211 4.551 4.340 0.000 0.000 0.203 105 Q C 1.252 177.458 176.000 0.344 0.000 0.954 105 Q CA 0.771 56.745 55.803 0.285 0.000 0.885 105 Q CB 0.087 28.927 28.738 0.170 0.000 0.963 105 Q HN 1.016 nan 8.270 nan 0.000 0.471 106 G N 0.636 109.594 108.800 0.264 0.000 2.675 106 G HA2 -0.179 3.781 3.960 0.000 0.000 0.686 106 G HA3 -0.179 3.781 3.960 0.000 0.000 0.686 106 G C -0.729 174.199 174.900 0.047 0.000 1.215 106 G CA -0.258 44.871 45.100 0.049 0.000 0.777 106 G HN 0.064 nan 8.290 nan 0.000 0.638 107 T N -0.285 114.301 114.554 0.054 0.000 2.841 107 T HA 0.692 5.043 4.350 0.000 0.000 0.283 107 T C 0.402 175.136 174.700 0.058 0.000 1.000 107 T CA 0.532 62.669 62.100 0.061 0.000 0.977 107 T CB 1.577 70.495 68.868 0.083 0.000 0.979 107 T HN 1.418 nan 8.240 nan 0.000 0.446 108 S N 2.841 118.557 115.700 0.027 0.000 2.523 108 S HA 0.600 5.070 4.470 0.000 0.000 0.275 108 S C -0.580 174.041 174.600 0.035 0.000 1.281 108 S CA -0.538 57.680 58.200 0.030 0.000 1.050 108 S CB 0.273 63.467 63.200 -0.010 0.000 0.937 108 S HN 0.618 nan 8.310 nan 0.000 0.492 109 V N 4.931 124.900 119.914 0.090 0.000 2.487 109 V HA 0.470 4.591 4.120 0.000 0.000 0.298 109 V C -0.158 175.974 176.094 0.063 0.000 1.028 109 V CA -0.622 61.710 62.300 0.053 0.000 0.860 109 V CB 2.036 33.881 31.823 0.037 0.000 0.991 109 V HN 0.900 nan 8.190 nan 0.000 0.427 110 T N 4.235 118.797 114.554 0.014 0.000 2.792 110 T HA 0.517 4.867 4.350 0.000 0.000 0.280 110 T C -0.418 174.312 174.700 0.051 0.000 0.990 110 T CA -0.392 61.724 62.100 0.026 0.000 0.960 110 T CB 1.663 70.495 68.868 -0.059 0.000 0.939 110 T HN 0.321 nan 8.240 nan 0.000 0.439 111 V N 3.306 123.271 119.914 0.085 0.000 2.333 111 V HA 0.750 4.870 4.120 0.000 0.000 0.274 111 V C 0.141 176.310 176.094 0.125 0.000 1.028 111 V CA -0.298 62.051 62.300 0.082 0.000 0.851 111 V CB 0.936 32.797 31.823 0.064 0.000 1.000 111 V HN 0.931 nan 8.190 nan 0.000 0.456 112 S N 2.698 118.481 115.700 0.138 0.000 2.558 112 S HA 0.350 4.820 4.470 0.000 0.000 0.277 112 S C 0.588 175.269 174.600 0.135 0.000 1.143 112 S CA 0.103 58.409 58.200 0.175 0.000 0.865 112 S CB 2.056 65.472 63.200 0.360 0.000 1.102 112 S HN 0.830 nan 8.310 nan 0.000 0.454 113 S N 1.975 117.728 115.700 0.088 0.000 2.548 113 S HA 0.451 4.921 4.470 0.000 0.000 0.215 113 S C 0.939 175.572 174.600 0.054 0.000 0.976 113 S CA 0.254 58.490 58.200 0.060 0.000 0.908 113 S CB -0.152 63.066 63.200 0.030 0.000 0.781 113 S HN 1.183 nan 8.310 nan 0.000 0.519 114 A N 2.667 125.512 122.820 0.042 0.000 2.520 114 A HA 0.490 4.810 4.320 0.000 0.000 0.235 114 A C 0.760 178.407 177.584 0.105 0.000 1.065 114 A CA -0.113 51.902 52.037 -0.037 0.000 0.764 114 A CB -0.050 18.742 19.000 -0.346 0.000 1.002 114 A HN 0.617 nan 8.150 nan 0.000 0.502 115 S N 1.184 116.927 115.700 0.072 0.000 2.672 115 S HA 0.544 5.014 4.470 0.000 0.000 0.276 115 S C 0.275 175.038 174.600 0.271 0.000 1.207 115 S CA -0.460 57.828 58.200 0.147 0.000 1.002 115 S CB 0.741 63.992 63.200 0.084 0.000 0.998 115 S HN 0.740 nan 8.310 nan 0.000 0.542 116 T N 1.976 116.685 114.554 0.259 0.000 2.926 116 T HA 0.267 4.617 4.350 0.000 0.000 0.307 116 T C -0.059 174.807 174.700 0.277 0.000 1.059 116 T CA -0.039 62.246 62.100 0.309 0.000 1.122 116 T CB 0.089 69.073 68.868 0.194 0.000 0.972 116 T HN 0.585 nan 8.240 nan 0.000 0.545 117 K N 1.213 121.820 120.400 0.346 0.000 2.565 117 K HA 0.484 4.804 4.320 0.000 0.000 0.249 117 K C 0.068 176.803 176.600 0.226 0.000 0.958 117 K CA -0.616 55.816 56.287 0.242 0.000 0.806 117 K CB 1.546 34.165 32.500 0.198 0.000 1.194 117 K HN 0.798 nan 8.250 nan 0.000 0.434 118 G N 3.922 112.823 108.800 0.168 0.000 2.527 118 G HA2 0.287 4.247 3.960 0.000 0.000 0.248 118 G HA3 0.287 4.247 3.960 0.000 0.000 0.248 118 G C -2.409 172.502 174.900 0.018 0.000 1.231 118 G CA -0.831 44.333 45.100 0.107 0.000 0.838 118 G HN 0.375 nan 8.290 nan 0.000 0.570 119 P HA 0.265 nan 4.420 nan 0.000 0.281 119 P C -0.393 176.841 177.300 -0.111 0.000 1.249 119 P CA -0.437 62.634 63.100 -0.049 0.000 0.810 119 P CB 1.514 33.127 31.700 -0.145 0.000 1.008 120 S N 0.376 115.976 115.700 -0.167 0.000 2.554 120 S HA 0.379 4.849 4.470 0.000 0.000 0.278 120 S C -0.014 174.210 174.600 -0.626 0.000 1.242 120 S CA -0.569 57.376 58.200 -0.425 0.000 1.051 120 S CB 0.658 63.547 63.200 -0.517 0.000 0.986 120 S HN 0.214 nan 8.310 nan 0.000 0.502 121 V N 4.210 123.722 119.914 -0.670 0.000 2.409 121 V HA 0.513 4.633 4.120 0.000 0.000 0.291 121 V C -1.192 174.606 176.094 -0.493 0.000 1.020 121 V CA -0.554 61.468 62.300 -0.463 0.000 0.848 121 V CB 0.492 32.170 31.823 -0.241 0.000 0.990 121 V HN 0.715 nan 8.190 nan 0.000 0.430 122 F N 6.091 126.062 119.950 0.035 0.000 2.495 122 F HA 0.624 5.151 4.527 0.000 0.000 0.327 122 F C -2.124 173.712 175.800 0.060 0.000 1.103 122 F CA -3.048 54.978 58.000 0.043 0.000 0.949 122 F CB 1.987 41.014 39.000 0.044 0.000 1.142 122 F HN 0.281 nan 8.300 nan 0.000 0.457 123 P HA 0.183 nan 4.420 nan 0.000 0.271 123 P C -0.827 176.581 177.300 0.179 0.000 1.216 123 P CA -0.077 63.142 63.100 0.199 0.000 0.776 123 P CB 1.117 32.916 31.700 0.165 0.000 0.881 124 L N 2.289 123.616 121.223 0.174 0.000 2.321 124 L HA 0.435 4.776 4.340 0.000 0.000 0.272 124 L C 0.887 177.812 176.870 0.093 0.000 1.050 124 L CA -0.853 54.061 54.840 0.123 0.000 0.893 124 L CB 0.609 42.744 42.059 0.127 0.000 1.272 124 L HN 0.356 nan 8.230 nan 0.000 0.435 125 A N 5.230 128.095 122.820 0.074 0.000 2.477 125 A HA 0.553 4.873 4.320 0.000 0.000 0.246 125 A C -2.087 175.511 177.584 0.023 0.000 1.078 125 A CA -0.795 51.276 52.037 0.056 0.000 0.770 125 A CB -0.275 18.758 19.000 0.056 0.000 1.011 125 A HN 0.392 nan 8.150 nan 0.000 0.494 126 P HA 0.392 nan 4.420 nan 0.000 0.278 126 P C -0.582 176.716 177.300 -0.002 0.000 1.258 126 P CA -0.376 62.710 63.100 -0.023 0.000 0.811 126 P CB 1.565 33.222 31.700 -0.071 0.000 1.063 127 S N -0.416 115.280 115.700 -0.006 0.000 2.557 127 S HA 0.241 4.711 4.470 0.000 0.000 0.291 127 S C 1.247 175.846 174.600 -0.001 0.000 1.116 127 S CA -0.380 57.821 58.200 0.003 0.000 0.992 127 S CB 1.085 64.288 63.200 0.004 0.000 1.028 127 S HN 0.428 nan 8.310 nan 0.000 0.484 128 S N 3.500 119.204 115.700 0.007 0.000 2.423 128 S HA -0.121 4.349 4.470 0.000 0.000 0.238 128 S C 1.360 175.962 174.600 0.004 0.000 1.028 128 S CA 1.680 59.885 58.200 0.007 0.000 1.000 128 S CB -0.313 62.895 63.200 0.013 0.000 0.797 128 S HN 0.785 nan 8.310 nan 0.000 0.487 129 K N 0.330 120.733 120.400 0.004 0.000 2.400 129 K HA 0.221 4.541 4.320 0.000 0.000 0.194 129 K C 0.592 177.192 176.600 -0.000 0.000 1.033 129 K CA 0.047 56.336 56.287 0.002 0.000 1.021 129 K CB 0.294 32.796 32.500 0.004 0.000 0.808 129 K HN 0.167 nan 8.250 nan 0.000 0.505 134 S N -0.014 115.682 115.700 -0.006 0.000 2.546 134 S HA 0.665 5.135 4.470 0.000 0.000 0.272 134 S C 0.959 175.558 174.600 -0.001 0.000 1.140 134 S CA 0.599 58.798 58.200 -0.002 0.000 0.920 134 S CB 0.926 64.126 63.200 -0.001 0.000 1.083 134 S HN 2.613 nan 8.310 nan 0.000 0.476 135 G N 2.465 111.265 108.800 0.000 0.000 2.356 135 G HA2 -0.007 3.953 3.960 0.000 0.000 0.296 135 G HA3 -0.007 3.953 3.960 0.000 0.000 0.296 135 G C 1.280 176.180 174.900 -0.001 0.000 1.022 135 G CA 0.888 45.989 45.100 0.001 0.000 0.961 135 G HN 2.221 nan 8.290 nan 0.000 0.510 136 G N -1.941 106.857 108.800 -0.002 0.000 2.168 136 G HA2 0.112 4.072 3.960 0.000 0.000 0.257 136 G HA3 0.112 4.072 3.960 0.000 0.000 0.257 136 G C 0.657 175.552 174.900 -0.007 0.000 0.997 136 G CA 1.616 46.714 45.100 -0.003 0.000 0.708 136 G HN 2.659 nan 8.290 nan 0.000 0.520 137 T N -3.020 111.528 114.554 -0.011 0.000 2.906 137 T HA 0.882 5.232 4.350 0.000 0.000 0.295 137 T C -0.238 174.446 174.700 -0.028 0.000 1.075 137 T CA 0.182 62.270 62.100 -0.021 0.000 1.005 137 T CB 2.443 71.299 68.868 -0.021 0.000 1.136 137 T HN 1.697 nan 8.240 nan 0.000 0.498 138 A N 0.958 123.750 122.820 -0.047 0.000 2.324 138 A HA 0.913 5.233 4.320 0.000 0.000 0.330 138 A C 0.036 177.561 177.584 -0.098 0.000 1.165 138 A CA -0.804 51.196 52.037 -0.062 0.000 0.813 138 A CB 0.797 19.758 19.000 -0.066 0.000 1.197 138 A HN 1.521 nan 8.150 nan 0.000 0.484 139 A N 1.471 124.238 122.820 -0.088 0.000 2.330 139 A HA 0.796 5.116 4.320 0.000 0.000 0.327 139 A C -0.614 176.893 177.584 -0.127 0.000 1.155 139 A CA -0.452 51.524 52.037 -0.102 0.000 0.803 139 A CB 0.568 19.546 19.000 -0.037 0.000 1.208 139 A HN 1.935 nan 8.150 nan 0.000 0.477 140 L N -0.420 120.688 121.223 -0.191 0.000 2.409 140 L HA 1.086 5.426 4.340 0.000 0.000 0.255 140 L C -0.041 176.766 176.870 -0.104 0.000 1.027 140 L CA -0.092 54.656 54.840 -0.154 0.000 0.834 140 L CB 1.621 43.523 42.059 -0.261 0.000 1.426 140 L HN 1.281 nan 8.230 nan 0.000 0.411 141 G N -1.117 107.746 108.800 0.106 0.000 2.489 141 G HA2 0.571 4.531 3.960 0.000 0.000 0.305 141 G HA3 0.571 4.531 3.960 0.000 0.000 0.305 141 G C -2.033 173.141 174.900 0.456 0.000 1.311 141 G CA -0.429 44.875 45.100 0.341 0.000 0.813 141 G HN 0.810 nan 8.290 nan 0.000 0.480 142 c N -0.389 118.471 118.600 0.434 0.000 2.482 142 c HA 0.681 5.252 4.570 0.000 0.000 0.317 142 c C -0.482 173.731 174.090 0.205 0.000 1.197 142 c CA -0.567 55.907 56.329 0.241 0.000 1.432 142 c CB 0.776 43.327 42.510 0.069 0.000 2.062 142 c HN 0.747 nan 8.230 nan 0.000 0.471 143 L N 4.652 125.990 121.223 0.192 0.000 2.257 143 L HA 0.599 4.939 4.340 0.000 0.000 0.290 143 L C -0.453 176.495 176.870 0.131 0.000 1.044 143 L CA 0.263 55.221 54.840 0.197 0.000 0.810 143 L CB 0.945 43.163 42.059 0.266 0.000 1.193 143 L HN 0.527 nan 8.230 nan 0.000 0.425 144 V N 6.149 126.133 119.914 0.117 0.000 2.304 144 V HA 0.423 4.543 4.120 0.000 0.000 0.269 144 V C 0.102 176.307 176.094 0.185 0.000 1.036 144 V CA -0.595 61.740 62.300 0.059 0.000 0.840 144 V CB 0.729 32.552 31.823 0.001 0.000 1.036 144 V HN 0.739 nan 8.190 nan 0.000 0.466 145 K N 3.226 123.705 120.400 0.131 0.000 2.316 145 K HA 0.471 4.791 4.320 0.000 0.000 0.251 145 K C -0.962 175.743 176.600 0.175 0.000 0.934 145 K CA -0.534 55.868 56.287 0.193 0.000 0.802 145 K CB 1.310 33.953 32.500 0.237 0.000 1.171 145 K HN 0.572 nan 8.250 nan 0.000 0.426 146 D N 2.115 122.598 120.400 0.138 0.000 2.778 146 D HA -0.195 4.445 4.640 0.000 0.000 0.246 146 D C -1.359 175.017 176.300 0.126 0.000 1.107 146 D CA 1.240 55.288 54.000 0.080 0.000 0.732 146 D CB -1.449 39.401 40.800 0.084 0.000 1.055 146 D HN 0.514 nan 8.370 nan 0.000 0.429 147 Y N -1.458 118.875 120.300 0.056 0.000 2.562 147 Y HA 0.823 5.373 4.550 0.000 0.000 0.343 147 Y C -1.002 175.048 175.900 0.250 0.000 1.025 147 Y CA -1.740 56.356 58.100 -0.007 0.000 1.082 147 Y CB 1.617 39.882 38.460 -0.326 0.000 1.264 147 Y HN -0.027 nan 8.280 nan 0.000 0.478 148 F N 3.384 123.469 119.950 0.225 0.000 2.654 148 F HA 0.639 5.166 4.527 0.000 0.000 0.314 148 F C -3.067 172.971 175.800 0.397 0.000 1.116 148 F CA -2.067 56.108 58.000 0.292 0.000 1.017 148 F CB 2.342 41.449 39.000 0.178 0.000 1.285 148 F HN 0.449 nan 8.300 nan 0.000 0.448 149 P HA 0.259 nan 4.420 nan 0.000 0.301 149 P C -0.920 176.345 177.300 -0.059 0.000 1.309 149 P CA -0.303 62.334 63.100 -0.772 0.000 0.782 149 P CB 1.115 32.279 31.700 -0.894 0.000 1.282 150 E N 0.129 120.174 120.200 -0.258 0.000 2.425 150 E HA 0.142 4.492 4.350 0.000 0.000 0.258 150 E C -1.817 174.757 176.600 -0.044 0.000 1.151 150 E CA -0.715 55.618 56.400 -0.113 0.000 0.958 150 E CB -0.501 29.009 29.700 -0.316 0.000 0.968 150 E HN 0.423 nan 8.360 nan 0.000 0.451 151 P HA 0.242 nan 4.420 nan 0.000 0.288 151 P C -0.900 176.418 177.300 0.030 0.000 1.297 151 P CA -0.623 62.489 63.100 0.019 0.000 0.864 151 P CB 1.101 32.795 31.700 -0.010 0.000 1.237 152 V N -2.800 117.056 119.914 -0.096 0.000 2.581 152 V HA 0.792 4.912 4.120 0.000 0.000 0.303 152 V C 0.001 176.037 176.094 -0.097 0.000 1.041 152 V CA -0.654 61.540 62.300 -0.175 0.000 0.907 152 V CB 0.919 32.454 31.823 -0.480 0.000 0.994 152 V HN 0.735 nan 8.190 nan 0.000 0.442 153 T N 1.328 115.834 114.554 -0.079 0.000 2.867 153 T HA 0.837 5.187 4.350 0.000 0.000 0.282 153 T C -0.287 174.364 174.700 -0.082 0.000 1.000 153 T CA -0.556 61.510 62.100 -0.056 0.000 1.042 153 T CB 1.539 70.384 68.868 -0.039 0.000 0.973 153 T HN 0.799 nan 8.240 nan 0.000 0.465 163 S N -0.146 115.574 115.700 0.033 0.000 3.533 163 S HA -0.179 4.291 4.470 0.000 0.000 0.347 163 S C 1.324 175.942 174.600 0.030 0.000 1.101 163 S CA 1.841 60.050 58.200 0.015 0.000 1.009 163 S CB -1.294 61.911 63.200 0.008 0.000 0.916 163 S HN 1.140 nan 8.310 nan 0.000 0.496 164 G N -0.586 108.248 108.800 0.056 0.000 2.199 164 G HA2 -0.190 3.770 3.960 0.000 0.000 0.254 164 G HA3 -0.190 3.770 3.960 0.000 0.000 0.254 164 G C 0.890 175.828 174.900 0.063 0.000 0.982 164 G CA 0.893 46.030 45.100 0.061 0.000 0.632 164 G HN 1.663 nan 8.290 nan 0.000 0.529 165 A N -0.903 121.956 122.820 0.065 0.000 2.015 165 A HA 0.497 4.817 4.320 0.000 0.000 0.219 165 A C 1.240 178.863 177.584 0.066 0.000 1.163 165 A CA 1.715 53.784 52.037 0.054 0.000 0.646 165 A CB 0.032 19.058 19.000 0.043 0.000 0.806 165 A HN 1.309 nan 8.150 nan 0.000 0.448 166 L N 0.857 122.145 121.223 0.108 0.000 2.276 166 L HA 0.461 4.801 4.340 0.000 0.000 0.286 166 L C 0.904 177.828 176.870 0.090 0.000 1.024 166 L CA 0.808 55.711 54.840 0.106 0.000 0.826 166 L CB 1.335 43.494 42.059 0.166 0.000 1.211 166 L HN 0.300 nan 8.230 nan 0.000 0.422 167 T N -1.228 113.344 114.554 0.030 0.000 3.028 167 T HA 0.199 4.549 4.350 0.000 0.000 0.250 167 T C 0.798 175.462 174.700 -0.060 0.000 0.979 167 T CA 0.082 62.183 62.100 0.001 0.000 1.004 167 T CB -0.175 68.698 68.868 0.008 0.000 1.120 167 T HN 0.404 nan 8.240 nan 0.000 0.482 168 S N 1.664 117.331 115.700 -0.056 0.000 2.563 168 S HA 0.480 4.951 4.470 0.000 0.000 0.294 168 S C 1.038 175.554 174.600 -0.141 0.000 1.279 168 S CA 0.681 58.831 58.200 -0.084 0.000 1.069 168 S CB -0.483 62.686 63.200 -0.052 0.000 0.828 168 S HN 1.220 nan 8.310 nan 0.000 0.497 172 H N 1.805 120.808 119.070 -0.112 0.000 2.823 172 H HA 0.523 5.079 4.556 0.000 0.000 0.332 172 H C -0.633 174.576 175.328 -0.199 0.000 0.980 172 H CA -0.418 55.482 56.048 -0.247 0.000 1.286 172 H CB 2.314 31.803 29.762 -0.454 0.000 1.541 172 H HN 0.588 nan 8.280 nan 0.000 0.521 173 T N 4.737 119.270 114.554 -0.034 0.000 2.749 173 T HA 0.294 4.644 4.350 0.000 0.000 0.287 173 T C 0.294 174.968 174.700 -0.043 0.000 0.970 173 T CA -0.425 61.710 62.100 0.058 0.000 0.980 173 T CB 0.132 69.066 68.868 0.110 0.000 0.924 173 T HN 0.173 nan 8.240 nan 0.000 0.456 174 F N 3.800 123.834 119.950 0.139 0.000 2.375 174 F HA 0.382 4.910 4.527 0.000 0.000 0.333 174 F C -1.612 174.251 175.800 0.106 0.000 1.104 174 F CA -2.350 55.715 58.000 0.109 0.000 1.149 174 F CB 0.231 39.291 39.000 0.100 0.000 1.190 174 F HN 0.349 nan 8.300 nan 0.000 0.533 175 P HA 0.059 nan 4.420 nan 0.000 0.264 175 P C -0.831 176.603 177.300 0.225 0.000 1.183 175 P CA -0.142 63.079 63.100 0.201 0.000 0.763 175 P CB 0.300 32.101 31.700 0.168 0.000 0.807 176 A N 3.093 126.039 122.820 0.210 0.000 2.445 176 A HA 0.310 4.630 4.320 0.000 0.000 0.242 176 A C -0.022 177.712 177.584 0.250 0.000 1.075 176 A CA -0.025 52.164 52.037 0.253 0.000 0.777 176 A CB 0.115 19.272 19.000 0.262 0.000 1.013 176 A HN 0.400 nan 8.150 nan 0.000 0.493 177 V N 2.511 122.564 119.914 0.232 0.000 2.628 177 V HA 0.367 4.487 4.120 0.000 0.000 0.306 177 V C -0.526 175.625 176.094 0.096 0.000 1.045 177 V CA -0.615 61.779 62.300 0.156 0.000 0.905 177 V CB 1.652 33.526 31.823 0.085 0.000 0.997 177 V HN 0.816 nan 8.190 nan 0.000 0.436 178 L N 5.312 126.521 121.223 -0.023 0.000 2.260 178 L HA 0.458 4.798 4.340 0.000 0.000 0.289 178 L C 0.175 176.926 176.870 -0.199 0.000 1.057 178 L CA 0.473 55.126 54.840 -0.312 0.000 0.811 178 L CB 0.981 42.832 42.059 -0.345 0.000 1.184 178 L HN 0.703 nan 8.230 nan 0.000 0.429 179 Q N 2.167 121.837 119.800 -0.217 0.000 2.317 179 Q HA 0.426 4.766 4.340 0.000 0.000 0.229 179 Q C 0.488 176.410 176.000 -0.130 0.000 0.984 179 Q CA -0.406 55.320 55.803 -0.129 0.000 0.911 179 Q CB 0.927 29.605 28.738 -0.101 0.000 1.217 179 Q HN 0.840 nan 8.270 nan 0.000 0.501 183 G N 1.520 110.212 108.800 -0.179 0.000 2.175 183 G HA2 -0.196 3.765 3.960 0.000 0.000 0.244 183 G HA3 -0.196 3.765 3.960 0.000 0.000 0.244 183 G C -0.134 174.584 174.900 -0.304 0.000 0.982 183 G CA 0.307 45.260 45.100 -0.245 0.000 0.641 183 G HN 0.705 nan 8.290 nan 0.000 0.527 184 L N -0.221 120.855 121.223 -0.246 0.000 2.344 184 L HA 0.710 5.051 4.340 0.000 0.000 0.272 184 L C 0.536 177.209 176.870 -0.328 0.000 1.035 184 L CA -1.514 53.214 54.840 -0.185 0.000 0.807 184 L CB 0.945 42.952 42.059 -0.087 0.000 1.237 184 L HN 0.075 nan 8.230 nan 0.000 0.442 185 Y N 0.128 120.233 120.300 -0.325 0.000 2.374 185 Y HA 0.478 5.028 4.550 0.000 0.000 0.322 185 Y C 0.513 176.097 175.900 -0.526 0.000 1.275 185 Y CA 0.020 57.807 58.100 -0.522 0.000 1.307 185 Y CB 1.826 39.750 38.460 -0.893 0.000 1.282 185 Y HN 0.461 nan 8.280 nan 0.000 0.509 186 S N 1.754 117.433 115.700 -0.034 0.000 2.533 186 S HA 0.755 5.225 4.470 0.000 0.000 0.271 186 S C -1.986 172.762 174.600 0.246 0.000 1.143 186 S CA -0.639 57.647 58.200 0.143 0.000 0.891 186 S CB 0.753 64.008 63.200 0.093 0.000 1.105 186 S HN 0.619 nan 8.310 nan 0.000 0.468 187 L N 1.775 123.181 121.223 0.304 0.000 2.540 187 L HA 1.000 5.340 4.340 0.000 0.000 0.256 187 L C -0.949 176.060 176.870 0.231 0.000 1.001 187 L CA -0.377 54.624 54.840 0.269 0.000 0.843 187 L CB 1.736 43.981 42.059 0.309 0.000 1.436 187 L HN 0.630 nan 8.230 nan 0.000 0.410 188 S N 0.408 116.261 115.700 0.254 0.000 2.542 188 S HA 0.882 5.352 4.470 0.000 0.000 0.293 188 S C -0.670 174.178 174.600 0.414 0.000 1.089 188 S CA -0.457 57.905 58.200 0.270 0.000 0.961 188 S CB 1.571 64.876 63.200 0.174 0.000 1.062 188 S HN 1.055 nan 8.310 nan 0.000 0.483 189 S N 0.903 116.840 115.700 0.395 0.000 2.532 189 S HA 0.768 5.238 4.470 0.000 0.000 0.299 189 S C -0.655 174.254 174.600 0.514 0.000 1.105 189 S CA -0.481 58.002 58.200 0.471 0.000 1.018 189 S CB 0.779 64.254 63.200 0.458 0.000 1.021 189 S HN 1.582 nan 8.310 nan 0.000 0.483 190 V N 2.097 122.234 119.914 0.372 0.000 3.001 190 V HA 0.942 5.063 4.120 0.000 0.000 0.314 190 V C -1.074 174.911 176.094 -0.181 0.000 1.099 190 V CA -0.729 61.658 62.300 0.145 0.000 0.989 190 V CB 1.677 33.640 31.823 0.233 0.000 1.040 190 V HN 0.584 nan 8.190 nan 0.000 0.434 191 V N 2.088 121.747 119.914 -0.424 0.000 2.588 191 V HA 0.731 4.851 4.120 0.000 0.000 0.304 191 V C 0.224 176.118 176.094 -0.333 0.000 1.042 191 V CA 0.136 62.120 62.300 -0.526 0.000 0.877 191 V CB 1.946 33.241 31.823 -0.880 0.000 0.996 191 V HN 1.241 nan 8.190 nan 0.000 0.425 192 T N 1.517 115.934 114.554 -0.229 0.000 2.855 192 T HA 0.859 5.209 4.350 0.000 0.000 0.281 192 T C -0.523 174.086 174.700 -0.151 0.000 1.007 192 T CA -0.670 61.337 62.100 -0.155 0.000 1.009 192 T CB 1.696 70.525 68.868 -0.064 0.000 0.983 192 T HN 1.074 nan 8.240 nan 0.000 0.455 193 V N -0.981 118.856 119.914 -0.129 0.000 3.007 193 V HA 0.788 4.908 4.120 0.000 0.000 0.311 193 V C -3.196 172.870 176.094 -0.046 0.000 1.120 193 V CA -3.322 58.930 62.300 -0.081 0.000 0.980 193 V CB 1.574 33.352 31.823 -0.075 0.000 1.033 193 V HN 0.685 nan 8.190 nan 0.000 0.429 194 P HA 0.195 nan 4.420 nan 0.000 0.264 194 P C 0.990 178.286 177.300 -0.005 0.000 1.193 194 P CA 0.456 63.550 63.100 -0.010 0.000 0.763 194 P CB 0.830 32.529 31.700 -0.002 0.000 0.810 195 S N 1.920 117.616 115.700 -0.007 0.000 2.378 195 S HA -0.197 4.273 4.470 0.000 0.000 0.229 195 S C 1.812 176.418 174.600 0.009 0.000 1.052 195 S CA 2.033 60.231 58.200 -0.004 0.000 1.084 195 S CB -0.874 62.325 63.200 -0.003 0.000 0.950 195 S HN 0.522 nan 8.310 nan 0.000 0.440 196 S N 1.251 116.957 115.700 0.011 0.000 2.507 196 S HA -0.034 4.436 4.470 0.000 0.000 0.235 196 S C 1.882 176.498 174.600 0.026 0.000 0.988 196 S CA 0.902 59.112 58.200 0.016 0.000 0.944 196 S CB -0.271 62.937 63.200 0.012 0.000 0.762 196 S HN 0.738 nan 8.310 nan 0.000 0.526 197 S N 0.529 116.249 115.700 0.033 0.000 2.605 197 S HA 0.190 4.661 4.470 0.000 0.000 0.217 197 S C 1.430 176.087 174.600 0.095 0.000 0.958 197 S CA -0.251 57.981 58.200 0.053 0.000 0.919 197 S CB -0.178 63.053 63.200 0.052 0.000 0.780 197 S HN 0.249 nan 8.310 nan 0.000 0.507 198 L N 2.997 124.271 121.223 0.085 0.000 1.970 198 L HA 0.149 4.489 4.340 0.000 0.000 0.212 198 L C 2.391 179.371 176.870 0.185 0.000 1.071 198 L CA 2.345 57.263 54.840 0.130 0.000 0.751 198 L CB -1.405 40.691 42.059 0.063 0.000 0.889 198 L HN 0.452 nan 8.230 nan 0.000 0.432 199 G N -1.875 106.989 108.800 0.106 0.000 2.708 199 G HA2 -0.075 3.885 3.960 0.000 0.000 0.210 199 G HA3 -0.075 3.885 3.960 0.000 0.000 0.210 199 G C 0.815 175.743 174.900 0.046 0.000 1.141 199 G CA 0.686 45.835 45.100 0.082 0.000 0.788 199 G HN 0.410 nan 8.290 nan 0.000 0.531 206 Y N 2.006 122.384 120.300 0.131 0.000 2.326 206 Y HA 0.753 5.303 4.550 0.000 0.000 0.331 206 Y C 0.021 176.105 175.900 0.306 0.000 0.962 206 Y CA -1.112 57.134 58.100 0.244 0.000 1.167 206 Y CB 1.061 39.647 38.460 0.209 0.000 1.148 206 Y HN 0.436 nan 8.280 nan 0.000 0.463 207 I N 4.083 124.900 120.570 0.412 0.000 2.447 207 I HA 0.344 4.514 4.170 0.000 0.000 0.287 207 I C -0.537 175.541 176.117 -0.065 0.000 1.023 207 I CA -0.896 60.504 61.300 0.167 0.000 1.083 207 I CB 1.278 39.317 38.000 0.065 0.000 1.245 207 I HN 0.729 nan 8.210 nan 0.000 0.434 208 c N 3.393 121.690 118.600 -0.505 0.000 2.369 208 c HA 0.566 5.136 4.570 0.000 0.000 0.358 208 c C -0.081 173.698 174.090 -0.518 0.000 1.274 208 c CA -0.726 54.949 56.329 -1.089 0.000 1.935 208 c CB -0.676 40.798 42.510 -1.726 0.000 2.431 208 c HN 0.788 nan 8.230 nan 0.000 0.545 209 N N 2.282 120.722 118.700 -0.432 0.000 2.425 209 N HA 0.593 5.333 4.740 0.000 0.000 0.268 209 N C -1.088 174.282 175.510 -0.234 0.000 0.991 209 N CA -0.463 52.441 53.050 -0.244 0.000 0.931 209 N CB 1.771 40.163 38.487 -0.159 0.000 1.130 209 N HN 0.646 nan 8.380 nan 0.000 0.493 210 V N 2.168 121.969 119.914 -0.188 0.000 2.407 210 V HA 0.399 4.519 4.120 0.000 0.000 0.291 210 V C -0.525 175.497 176.094 -0.120 0.000 1.018 210 V CA -0.783 61.415 62.300 -0.169 0.000 0.842 210 V CB 1.326 33.038 31.823 -0.186 0.000 0.996 210 V HN 0.662 nan 8.190 nan 0.000 0.426 211 N N 2.602 121.242 118.700 -0.100 0.000 2.321 211 N HA 0.385 5.125 4.740 0.000 0.000 0.299 211 N C -1.002 174.491 175.510 -0.028 0.000 1.048 211 N CA -0.451 52.562 53.050 -0.062 0.000 0.836 211 N CB 1.384 39.835 38.487 -0.059 0.000 1.269 211 N HN 0.825 nan 8.380 nan 0.000 0.486 212 H N 3.514 122.506 119.070 -0.130 0.000 2.854 212 H HA 0.222 4.778 4.556 0.000 0.000 0.275 212 H C 0.157 175.438 175.328 -0.078 0.000 1.198 212 H CA -0.287 55.680 56.048 -0.135 0.000 1.489 212 H CB 0.818 30.485 29.762 -0.158 0.000 1.519 212 H HN 0.582 nan 8.280 nan 0.000 0.503 213 K N 2.705 122.933 120.400 -0.286 0.000 2.063 213 K HA -0.074 4.246 4.320 0.000 0.000 0.208 213 K C -1.011 175.412 176.600 -0.294 0.000 1.048 213 K CA 1.234 57.384 56.287 -0.228 0.000 0.928 213 K CB -0.638 31.770 32.500 -0.154 0.000 0.713 213 K HN 0.448 nan 8.250 nan 0.000 0.442 214 P HA -0.135 nan 4.420 nan 0.000 0.219 214 P C 0.962 178.139 177.300 -0.205 0.000 1.146 214 P CA 1.437 64.335 63.100 -0.338 0.000 0.808 214 P CB 0.070 31.538 31.700 -0.387 0.000 0.779 215 S N -3.448 112.122 115.700 -0.217 0.000 2.578 215 S HA 0.160 4.630 4.470 0.000 0.000 0.231 215 S C 0.672 175.281 174.600 0.016 0.000 0.994 215 S CA -0.410 57.807 58.200 0.028 0.000 0.956 215 S CB -0.918 62.433 63.200 0.252 0.000 0.870 215 S HN -0.069 nan 8.310 nan 0.000 0.494 216 N N 1.742 120.414 118.700 -0.046 0.000 2.716 216 N HA -0.118 4.622 4.740 0.000 0.000 0.250 216 N C -1.109 174.399 175.510 -0.002 0.000 1.033 216 N CA 1.235 54.268 53.050 -0.029 0.000 0.727 216 N CB -1.593 36.882 38.487 -0.020 0.000 0.950 216 N HN 0.572 nan 8.380 nan 0.000 0.541 217 T N 1.210 115.777 114.554 0.022 0.000 2.744 217 T HA 0.332 4.682 4.350 0.000 0.000 0.291 217 T C 0.516 175.212 174.700 -0.006 0.000 0.957 217 T CA -0.279 61.835 62.100 0.023 0.000 1.002 217 T CB 1.682 70.587 68.868 0.062 0.000 0.919 217 T HN 0.009 nan 8.240 nan 0.000 0.468 218 K N 2.502 122.888 120.400 -0.024 0.000 2.292 218 K HA 0.713 5.033 4.320 0.000 0.000 0.257 218 K C -1.257 175.312 176.600 -0.051 0.000 0.940 218 K CA -0.757 55.505 56.287 -0.041 0.000 0.811 218 K CB 2.085 34.562 32.500 -0.038 0.000 1.120 218 K HN 0.293 nan 8.250 nan 0.000 0.428 219 V N 2.733 122.603 119.914 -0.073 0.000 2.686 219 V HA 0.244 4.364 4.120 0.000 0.000 0.306 219 V C -1.311 174.724 176.094 -0.097 0.000 1.065 219 V CA -1.004 61.248 62.300 -0.080 0.000 0.894 219 V CB 2.193 33.957 31.823 -0.098 0.000 1.004 219 V HN 0.717 nan 8.190 nan 0.000 0.424 220 D N 3.526 123.879 120.400 -0.078 0.000 2.414 220 D HA 0.455 5.095 4.640 0.000 0.000 0.232 220 D C -0.442 175.819 176.300 -0.065 0.000 1.070 220 D CA -0.487 53.463 54.000 -0.083 0.000 0.839 220 D CB 2.165 42.932 40.800 -0.055 0.000 1.079 220 D HN 0.337 nan 8.370 nan 0.000 0.521 221 K N 1.637 121.987 120.400 -0.084 0.000 2.394 221 K HA 0.225 4.546 4.320 0.000 0.000 0.260 221 K C -0.449 176.159 176.600 0.013 0.000 0.967 221 K CA -0.713 55.552 56.287 -0.036 0.000 0.855 221 K CB 1.193 33.663 32.500 -0.050 0.000 1.101 221 K HN 0.066 nan 8.250 nan 0.000 0.433 222 K N 3.570 124.002 120.400 0.054 0.000 2.339 222 K HA 0.241 4.561 4.320 0.000 0.000 0.286 222 K C -0.647 176.045 176.600 0.153 0.000 1.050 222 K CA -0.493 55.859 56.287 0.108 0.000 0.956 222 K CB 0.640 33.190 32.500 0.085 0.000 0.990 222 K HN 0.363 nan 8.250 nan 0.000 0.475 227 P HA -0.009 nan 4.420 nan 0.000 0.261 227 P C -0.989 176.345 177.300 0.056 0.000 1.173 227 P CA 0.673 63.815 63.100 0.071 0.000 0.760 227 P CB 0.450 32.196 31.700 0.077 0.000 0.783 228 K N 0.000 120.425 120.400 0.042 0.000 2.780 228 K HA 0.000 4.320 4.320 0.000 0.000 0.191 228 K CA 0.000 56.308 56.287 0.035 0.000 0.838 228 K CB 0.000 32.524 32.500 0.040 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543