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_H 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 0.000 176.579 176.600 -0.035 0.000 1.382 1 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 1 E CB 0.000 29.707 29.700 0.013 0.000 0.812 2 V N 2.195 122.035 119.914 -0.123 0.000 2.572 2 V HA 0.203 4.324 4.120 0.002 0.000 0.291 2 V C -0.210 175.860 176.094 -0.039 0.000 1.039 2 V CA 0.480 62.683 62.300 -0.163 0.000 1.055 2 V CB 0.687 32.051 31.823 -0.764 0.000 0.969 2 V HN 0.464 nan 8.190 nan 0.000 0.482 3 K N 5.330 125.756 120.400 0.043 0.000 2.378 3 K HA 0.693 5.014 4.320 0.002 0.000 0.252 3 K C -1.305 175.343 176.600 0.080 0.000 0.931 3 K CA -0.606 55.711 56.287 0.049 0.000 0.794 3 K CB 2.275 34.787 32.500 0.019 0.000 1.181 3 K HN 0.472 nan 8.250 nan 0.000 0.425 4 L N 4.648 125.918 121.223 0.078 0.000 2.462 4 L HA 0.354 4.695 4.340 0.002 0.000 0.255 4 L C -1.018 175.883 176.870 0.052 0.000 1.076 4 L CA -0.504 54.376 54.840 0.067 0.000 0.920 4 L CB 0.765 42.873 42.059 0.082 0.000 1.214 4 L HN 0.436 nan 8.230 nan 0.000 0.472 5 L N 2.603 123.840 121.223 0.024 0.000 2.268 5 L HA 0.315 4.656 4.340 0.002 0.000 0.289 5 L C 0.242 177.138 176.870 0.043 0.000 1.064 5 L CA -0.364 54.496 54.840 0.034 0.000 0.824 5 L CB 0.992 43.059 42.059 0.014 0.000 1.202 5 L HN 0.518 nan 8.230 nan 0.000 0.433 6 E N 2.134 122.383 120.200 0.082 0.000 2.349 6 E HA 0.471 4.822 4.350 0.002 0.000 0.265 6 E C -0.234 176.426 176.600 0.101 0.000 1.064 6 E CA -0.114 56.363 56.400 0.129 0.000 0.886 6 E CB 1.474 31.291 29.700 0.194 0.000 1.036 6 E HN 0.655 nan 8.360 nan 0.000 0.413 7 S N -0.425 115.343 115.700 0.113 0.000 2.643 7 S HA 0.715 5.186 4.470 0.002 0.000 0.270 7 S C 0.459 175.096 174.600 0.061 0.000 1.166 7 S CA -0.414 57.828 58.200 0.070 0.000 0.815 7 S CB 1.505 64.734 63.200 0.047 0.000 1.139 7 S HN 0.928 nan 8.310 nan 0.000 0.472 8 G N -0.651 108.162 108.800 0.021 0.000 2.201 8 G HA2 0.102 4.063 3.960 0.002 0.000 0.212 8 G HA3 0.102 4.063 3.960 0.002 0.000 0.212 8 G C 0.672 175.547 174.900 -0.042 0.000 0.994 8 G CA 0.184 45.279 45.100 -0.007 0.000 0.644 8 G HN 1.516 nan 8.290 nan 0.000 0.508 9 G N -0.596 108.183 108.800 -0.036 0.000 2.588 9 G HA2 0.800 4.762 3.960 0.002 0.000 0.278 9 G HA3 0.800 4.762 3.960 0.002 0.000 0.278 9 G C 0.756 175.624 174.900 -0.053 0.000 1.307 9 G CA 1.065 46.132 45.100 -0.054 0.000 1.016 9 G HN 1.845 nan 8.290 nan 0.000 0.503 10 G N -1.861 106.905 108.800 -0.055 0.000 2.278 10 G HA2 0.262 4.223 3.960 0.002 0.000 0.265 10 G HA3 0.262 4.223 3.960 0.002 0.000 0.265 10 G C -1.221 173.646 174.900 -0.055 0.000 1.329 10 G CA -0.451 44.610 45.100 -0.064 0.000 1.017 10 G HN 0.977 nan 8.290 nan 0.000 0.472 11 L N 1.306 122.501 121.223 -0.048 0.000 2.331 11 L HA 0.685 5.026 4.340 0.002 0.000 0.278 11 L C 0.727 177.595 176.870 -0.003 0.000 1.106 11 L CA 0.723 55.554 54.840 -0.016 0.000 0.824 11 L CB 0.872 42.940 42.059 0.015 0.000 1.142 11 L HN 1.382 nan 8.230 nan 0.000 0.443 12 A N 4.644 127.470 122.820 0.009 0.000 2.435 12 A HA 0.617 4.939 4.320 0.002 0.000 0.304 12 A C -0.974 176.626 177.584 0.026 0.000 1.064 12 A CA -0.656 51.383 52.037 0.003 0.000 0.727 12 A CB 1.257 20.243 19.000 -0.024 0.000 1.284 12 A HN 0.671 nan 8.150 nan 0.000 0.415 13 Q N 1.031 120.841 119.800 0.017 0.000 2.259 13 Q HA 0.369 4.711 4.340 0.002 0.000 0.246 13 Q C -2.327 173.680 176.000 0.012 0.000 0.920 13 Q CA -1.699 54.118 55.803 0.024 0.000 0.895 13 Q CB 0.823 29.571 28.738 0.017 0.000 1.220 13 Q HN 0.429 nan 8.270 nan 0.000 0.439 14 P HA -0.055 nan 4.420 nan 0.000 0.265 14 P C 0.410 177.706 177.300 -0.008 0.000 1.193 14 P CA 1.039 64.144 63.100 0.008 0.000 0.765 14 P CB 0.508 32.218 31.700 0.016 0.000 0.823 15 G N 1.714 110.502 108.800 -0.021 0.000 2.320 15 G HA2 -0.187 3.774 3.960 0.002 0.000 0.242 15 G HA3 -0.187 3.774 3.960 0.002 0.000 0.242 15 G C 0.678 175.552 174.900 -0.043 0.000 1.033 15 G CA -0.041 45.040 45.100 -0.032 0.000 0.620 15 G HN 0.897 nan 8.290 nan 0.000 0.517 16 G N 0.150 108.927 108.800 -0.038 0.000 2.616 16 G HA2 0.641 4.602 3.960 0.002 0.000 0.268 16 G HA3 0.641 4.602 3.960 0.002 0.000 0.268 16 G C 0.438 175.298 174.900 -0.067 0.000 1.213 16 G CA 1.143 46.216 45.100 -0.046 0.000 0.926 16 G HN 1.673 nan 8.290 nan 0.000 0.523 17 S N -1.462 114.195 115.700 -0.072 0.000 2.704 17 S HA 0.820 5.291 4.470 0.002 0.000 0.305 17 S C -0.999 173.545 174.600 -0.093 0.000 1.107 17 S CA -0.762 57.383 58.200 -0.093 0.000 0.993 17 S CB 1.984 65.129 63.200 -0.093 0.000 1.110 17 S HN 0.852 nan 8.310 nan 0.000 0.534 18 L N 0.375 121.529 121.223 -0.115 0.000 2.591 18 L HA 0.587 4.928 4.340 0.002 0.000 0.257 18 L C -1.402 175.385 176.870 -0.138 0.000 0.935 18 L CA -0.303 54.465 54.840 -0.120 0.000 0.873 18 L CB 2.223 44.198 42.059 -0.141 0.000 1.397 18 L HN 0.984 nan 8.230 nan 0.000 0.414 19 K N 4.704 125.036 120.400 -0.113 0.000 2.425 19 K HA 0.664 4.985 4.320 0.002 0.000 0.259 19 K C -1.503 175.051 176.600 -0.077 0.000 0.978 19 K CA -0.509 55.720 56.287 -0.097 0.000 0.883 19 K CB 0.826 33.285 32.500 -0.069 0.000 1.110 19 K HN 0.652 nan 8.250 nan 0.000 0.436 20 L N 2.667 123.808 121.223 -0.137 0.000 2.379 20 L HA 0.460 4.802 4.340 0.002 0.000 0.269 20 L C 0.232 177.179 176.870 0.129 0.000 1.084 20 L CA -0.564 54.223 54.840 -0.089 0.000 0.802 20 L CB 1.584 43.450 42.059 -0.322 0.000 1.175 20 L HN 0.775 nan 8.230 nan 0.000 0.448 21 S N 0.447 116.297 115.700 0.249 0.000 2.618 21 S HA 0.672 5.143 4.470 0.002 0.000 0.277 21 S C -1.171 173.578 174.600 0.248 0.000 1.138 21 S CA -0.837 57.553 58.200 0.318 0.000 0.844 21 S CB 2.051 65.459 63.200 0.347 0.000 1.127 21 S HN 0.771 nan 8.310 nan 0.000 0.474 22 c N 1.780 120.419 118.600 0.064 0.000 2.716 22 c HA 0.819 5.390 4.570 0.002 0.000 0.366 22 c C -0.298 173.700 174.090 -0.153 0.000 1.073 22 c CA 0.280 56.601 56.329 -0.013 0.000 1.260 22 c CB 0.040 42.500 42.510 -0.084 0.000 1.755 22 c HN 1.384 nan 8.230 nan 0.000 0.475 23 A N 4.309 127.054 122.820 -0.125 0.000 2.317 23 A HA 0.923 5.244 4.320 0.002 0.000 0.327 23 A C -0.052 177.418 177.584 -0.190 0.000 1.178 23 A CA 0.151 52.067 52.037 -0.201 0.000 0.817 23 A CB 1.063 19.981 19.000 -0.137 0.000 1.189 23 A HN 2.009 nan 8.150 nan 0.000 0.489 24 A N 1.746 124.374 122.820 -0.320 0.000 2.350 24 A HA 0.892 5.213 4.320 0.002 0.000 0.324 24 A C 0.091 177.481 177.584 -0.323 0.000 1.118 24 A CA 0.110 51.999 52.037 -0.247 0.000 0.783 24 A CB 1.096 19.967 19.000 -0.214 0.000 1.236 24 A HN 2.134 nan 8.150 nan 0.000 0.457 25 S N -0.193 115.377 115.700 -0.217 0.000 2.638 25 S HA 0.754 5.225 4.470 0.002 0.000 0.274 25 S C 0.454 174.986 174.600 -0.113 0.000 1.157 25 S CA 0.150 58.219 58.200 -0.218 0.000 0.826 25 S CB 1.108 64.232 63.200 -0.127 0.000 1.139 25 S HN 2.646 nan 8.310 nan 0.000 0.474 26 G N -0.005 108.742 108.800 -0.089 0.000 2.176 26 G HA2 -0.071 3.891 3.960 0.002 0.000 0.253 26 G HA3 -0.071 3.891 3.960 0.002 0.000 0.253 26 G C -0.209 174.772 174.900 0.135 0.000 0.979 26 G CA 0.623 45.735 45.100 0.020 0.000 0.641 26 G HN 1.985 nan 8.290 nan 0.000 0.530 27 F N -2.218 117.691 119.950 -0.068 0.000 2.741 27 F HA 0.699 5.248 4.527 0.036 0.000 0.313 27 F C -0.796 175.051 175.800 0.079 0.000 1.153 27 F CA -1.838 56.144 58.000 -0.031 0.000 0.931 27 F CB 0.686 39.580 39.000 -0.177 0.000 1.335 27 F HN -0.098 nan 8.300 nan 0.000 0.460 28 D N 1.907 122.481 120.400 0.290 0.000 2.545 28 D HA 0.062 4.703 4.640 0.002 0.000 0.227 28 D C 0.952 177.440 176.300 0.313 0.000 1.150 28 D CA -0.062 54.065 54.000 0.212 0.000 1.046 28 D CB -0.474 40.454 40.800 0.213 0.000 1.098 28 D HN 0.558 nan 8.370 nan 0.000 0.502 29 F N 3.067 122.913 119.950 -0.174 0.000 2.115 29 F HA -0.270 4.262 4.527 0.008 0.000 0.300 29 F C 2.005 177.858 175.800 0.089 0.000 1.092 29 F CA 1.587 59.514 58.000 -0.121 0.000 1.245 29 F CB 0.147 38.925 39.000 -0.370 0.000 0.995 29 F HN 0.254 nan 8.300 nan 0.000 0.481 30 R N -0.196 120.390 120.500 0.142 0.000 2.154 30 R HA -0.202 4.140 4.340 0.002 0.000 0.248 30 R C 2.125 178.390 176.300 -0.058 0.000 1.155 30 R CA 1.842 57.960 56.100 0.030 0.000 0.979 30 R CB -0.354 29.977 30.300 0.051 0.000 0.869 30 R HN 0.379 nan 8.270 nan 0.000 0.452 31 R N -1.379 119.120 120.500 -0.002 0.000 2.280 31 R HA 0.082 4.423 4.340 0.002 0.000 0.195 31 R C -0.176 176.008 176.300 -0.193 0.000 0.935 31 R CA 0.204 56.233 56.100 -0.118 0.000 1.033 31 R CB 0.425 30.620 30.300 -0.175 0.000 0.964 31 R HN 0.113 nan 8.270 nan 0.000 0.489 32 Y N -0.860 119.394 120.300 -0.077 0.000 2.387 32 Y HA 0.175 4.709 4.550 -0.027 0.000 0.336 32 Y C -0.086 175.749 175.900 -0.107 0.000 1.067 32 Y CA -1.285 56.807 58.100 -0.013 0.000 1.114 32 Y CB 0.814 39.310 38.460 0.060 0.000 1.208 32 Y HN -0.097 nan 8.280 nan 0.000 0.458 33 W N 4.064 125.323 121.300 -0.069 0.000 2.158 33 W HA 0.332 5.006 4.660 0.023 0.000 0.339 33 W C -0.426 176.036 176.519 -0.095 0.000 1.294 33 W CA -0.251 57.011 57.345 -0.140 0.000 1.231 33 W CB 0.306 29.657 29.460 -0.181 0.000 1.143 33 W HN 0.150 nan 8.180 nan 0.000 0.571 34 M N 1.960 121.593 119.600 0.054 0.000 2.591 34 M HA 0.465 4.947 4.480 0.002 0.000 0.306 34 M C -0.454 175.823 176.300 -0.039 0.000 1.190 34 M CA -0.780 54.491 55.300 -0.049 0.000 0.889 34 M CB 1.879 34.391 32.600 -0.147 0.000 1.728 34 M HN 0.275 nan 8.290 nan 0.000 0.458 35 T N 0.521 114.980 114.554 -0.157 0.000 2.903 35 T HA 0.611 4.963 4.350 0.002 0.000 0.299 35 T C -1.580 172.920 174.700 -0.334 0.000 1.093 35 T CA -0.485 61.535 62.100 -0.134 0.000 1.002 35 T CB 1.428 70.296 68.868 -0.000 0.000 1.127 35 T HN 0.553 nan 8.240 nan 0.000 0.488 36 W N 1.304 122.493 121.300 -0.186 0.000 2.573 36 W HA 0.701 5.371 4.660 0.017 0.000 0.326 36 W C -0.798 175.614 176.519 -0.177 0.000 1.049 36 W CA -0.516 56.749 57.345 -0.133 0.000 1.220 36 W CB 1.467 30.873 29.460 -0.089 0.000 1.373 36 W HN 0.366 nan 8.180 nan 0.000 0.507 37 V N 3.602 123.651 119.914 0.226 0.000 2.962 37 V HA 0.655 4.777 4.120 0.002 0.000 0.313 37 V C -0.367 175.888 176.094 0.268 0.000 1.099 37 V CA -1.368 61.059 62.300 0.211 0.000 0.971 37 V CB 2.109 34.079 31.823 0.246 0.000 1.028 37 V HN 0.600 nan 8.190 nan 0.000 0.430 38 R N 2.369 122.933 120.500 0.106 0.000 2.808 38 R HA 0.807 5.148 4.340 0.002 0.000 0.272 38 R C -1.290 175.025 176.300 0.026 0.000 0.995 38 R CA -0.914 55.099 56.100 -0.145 0.000 0.917 38 R CB 2.391 32.253 30.300 -0.730 0.000 1.217 38 R HN 0.649 nan 8.270 nan 0.000 0.471 39 Q N 1.891 121.684 119.800 -0.012 0.000 2.350 39 Q HA 0.442 4.784 4.340 0.002 0.000 0.255 39 Q C -1.270 174.740 176.000 0.018 0.000 0.951 39 Q CA -0.535 55.321 55.803 0.089 0.000 0.751 39 Q CB 2.112 31.007 28.738 0.261 0.000 1.296 39 Q HN 0.854 nan 8.270 nan 0.000 0.453 40 A N 4.547 127.379 122.820 0.021 0.000 2.406 40 A HA 0.458 4.780 4.320 0.002 0.000 0.243 40 A C -2.278 175.342 177.584 0.061 0.000 1.082 40 A CA -0.934 51.126 52.037 0.039 0.000 0.786 40 A CB -0.227 18.806 19.000 0.055 0.000 1.029 40 A HN 0.566 nan 8.150 nan 0.000 0.495 41 P HA 0.235 nan 4.420 nan 0.000 0.263 41 P C 0.873 178.220 177.300 0.080 0.000 1.195 41 P CA 1.805 64.952 63.100 0.079 0.000 0.762 41 P CB 0.415 32.174 31.700 0.099 0.000 0.799 42 G N 1.880 110.725 108.800 0.075 0.000 2.168 42 G HA2 -0.286 3.676 3.960 0.002 0.000 0.257 42 G HA3 -0.286 3.676 3.960 0.002 0.000 0.257 42 G C 0.163 175.098 174.900 0.059 0.000 0.997 42 G CA 0.294 45.434 45.100 0.067 0.000 0.708 42 G HN 0.543 nan 8.290 nan 0.000 0.520 43 K N -0.961 119.476 120.400 0.061 0.000 2.261 43 K HA 0.665 4.986 4.320 0.002 0.000 0.242 43 K C 0.991 177.626 176.600 0.058 0.000 1.083 43 K CA -0.492 55.830 56.287 0.057 0.000 0.880 43 K CB 1.285 33.821 32.500 0.060 0.000 1.353 43 K HN 0.221 nan 8.250 nan 0.000 0.486 44 G N 0.297 109.132 108.800 0.057 0.000 2.563 44 G HA2 0.396 4.357 3.960 0.002 0.000 0.283 44 G HA3 0.396 4.357 3.960 0.002 0.000 0.283 44 G C -0.451 174.499 174.900 0.083 0.000 1.309 44 G CA -0.727 44.408 45.100 0.058 0.000 1.022 44 G HN 0.309 nan 8.290 nan 0.000 0.501 45 L N -0.415 120.865 121.223 0.095 0.000 2.395 45 L HA 0.430 4.771 4.340 0.002 0.000 0.269 45 L C 0.279 177.239 176.870 0.151 0.000 1.133 45 L CA -0.136 54.792 54.840 0.148 0.000 0.812 45 L CB 1.306 43.471 42.059 0.177 0.000 1.125 45 L HN 0.544 nan 8.230 nan 0.000 0.452 46 E N 1.697 121.997 120.200 0.167 0.000 2.283 46 E HA 0.126 4.477 4.350 0.002 0.000 0.258 46 E C -1.549 175.171 176.600 0.199 0.000 0.893 46 E CA -0.738 55.758 56.400 0.160 0.000 0.798 46 E CB 1.072 30.827 29.700 0.092 0.000 1.242 46 E HN 0.442 nan 8.360 nan 0.000 0.414 47 W N 6.549 127.880 121.300 0.053 0.000 2.308 47 W HA 0.150 4.805 4.660 -0.008 0.000 0.324 47 W C -0.026 176.494 176.519 0.002 0.000 1.387 47 W CA 0.184 57.554 57.345 0.042 0.000 1.250 47 W CB 0.440 29.926 29.460 0.043 0.000 1.257 47 W HN 0.673 nan 8.180 nan 0.000 0.554 48 I N 4.316 124.572 120.570 -0.523 0.000 2.512 48 I HA 0.352 4.524 4.170 0.002 0.000 0.247 48 I C 1.466 177.008 176.117 -0.957 0.000 1.094 48 I CA 0.899 61.818 61.300 -0.635 0.000 1.427 48 I CB -0.423 37.265 38.000 -0.519 0.000 1.149 48 I HN 0.542 nan 8.210 nan 0.000 0.438 49 G N 0.547 108.561 108.800 -1.309 0.000 2.342 49 G HA2 0.443 4.405 3.960 0.002 0.000 0.297 49 G HA3 0.443 4.405 3.960 0.002 0.000 0.297 49 G C -1.933 172.580 174.900 -0.645 0.000 1.313 49 G CA -0.557 43.778 45.100 -1.274 0.000 0.830 49 G HN 0.228 nan 8.290 nan 0.000 0.506 50 E N -1.195 118.860 120.200 -0.243 0.000 2.390 50 E HA 0.774 5.126 4.350 0.002 0.000 0.277 50 E C -1.143 175.465 176.600 0.014 0.000 0.939 50 E CA -0.944 55.512 56.400 0.093 0.000 0.769 50 E CB 2.786 32.780 29.700 0.490 0.000 1.251 50 E HN 0.687 nan 8.360 nan 0.000 0.450 51 I N 0.664 121.225 120.570 -0.016 0.000 3.660 51 I HA 0.405 4.576 4.170 0.002 0.000 0.287 51 I C -2.185 173.633 176.117 -0.499 0.000 1.142 51 I CA -2.601 58.577 61.300 -0.203 0.000 1.121 51 I CB 2.514 40.435 38.000 -0.132 0.000 1.373 51 I HN 0.376 nan 8.210 nan 0.000 0.473 52 P HA -0.018 nan 4.420 nan 0.000 0.216 52 P C -0.133 177.005 177.300 -0.270 0.000 1.156 52 P CA 1.109 63.971 63.100 -0.398 0.000 0.855 52 P CB -0.038 31.476 31.700 -0.309 0.000 0.786 53 D N -2.087 118.156 120.400 -0.261 0.000 2.325 53 D HA 0.067 4.708 4.640 0.002 0.000 0.225 53 D C -0.074 176.143 176.300 -0.138 0.000 1.096 53 D CA -0.192 53.713 54.000 -0.157 0.000 0.844 53 D CB -0.858 39.868 40.800 -0.122 0.000 0.925 53 D HN -0.178 nan 8.370 nan 0.000 0.513 54 S N -0.769 114.820 115.700 -0.184 0.000 3.635 54 S HA -0.246 4.225 4.470 0.002 0.000 0.328 54 S C 1.066 175.605 174.600 -0.101 0.000 1.135 54 S CA 0.869 58.993 58.200 -0.126 0.000 0.942 54 S CB -1.409 61.764 63.200 -0.045 0.000 0.930 54 S HN 0.578 nan 8.310 nan 0.000 0.512 55 R N -0.162 120.253 120.500 -0.141 0.000 2.250 55 R HA 0.131 4.473 4.340 0.002 0.000 0.194 55 R C 0.027 176.281 176.300 -0.078 0.000 0.927 55 R CA 0.570 56.618 56.100 -0.086 0.000 1.052 55 R CB 0.456 30.710 30.300 -0.077 0.000 1.055 55 R HN 0.282 nan 8.270 nan 0.000 0.537 56 T N 1.947 116.407 114.554 -0.157 0.000 2.788 56 T HA 0.485 4.837 4.350 0.002 0.000 0.296 56 T C -0.329 174.289 174.700 -0.136 0.000 1.009 56 T CA -0.303 61.739 62.100 -0.097 0.000 0.949 56 T CB 1.196 70.030 68.868 -0.057 0.000 0.946 56 T HN 0.022 nan 8.240 nan 0.000 0.453 57 I N 4.081 124.621 120.570 -0.049 0.000 2.466 57 I HA 0.335 4.506 4.170 0.002 0.000 0.279 57 I C -0.348 175.691 176.117 -0.130 0.000 1.033 57 I CA -0.894 60.328 61.300 -0.129 0.000 1.123 57 I CB 1.069 39.001 38.000 -0.112 0.000 1.237 57 I HN 0.424 nan 8.210 nan 0.000 0.460 58 N N 5.525 124.179 118.700 -0.075 0.000 2.473 58 N HA 0.499 5.240 4.740 0.002 0.000 0.291 58 N C -1.181 174.230 175.510 -0.165 0.000 1.083 58 N CA -0.297 52.796 53.050 0.072 0.000 0.951 58 N CB 1.974 40.667 38.487 0.343 0.000 1.164 58 N HN 0.331 nan 8.380 nan 0.000 0.480 59 Y N -0.034 120.369 120.300 0.171 0.000 2.570 59 Y HA 0.358 4.914 4.550 0.009 0.000 0.345 59 Y C 0.642 176.650 175.900 0.180 0.000 1.014 59 Y CA -0.904 57.212 58.100 0.026 0.000 1.063 59 Y CB 1.473 39.971 38.460 0.064 0.000 1.272 59 Y HN 0.293 nan 8.280 nan 0.000 0.477 60 M N 5.617 125.369 119.600 0.253 0.000 2.268 60 M HA 0.094 4.575 4.480 0.002 0.000 0.349 60 M C -1.612 174.853 176.300 0.274 0.000 1.485 60 M CA -1.328 54.172 55.300 0.333 0.000 1.094 60 M CB 0.873 33.604 32.600 0.218 0.000 1.843 60 M HN 0.424 nan 8.290 nan 0.000 0.460 61 P HA -0.057 nan 4.420 nan 0.000 0.215 61 P C 0.921 178.314 177.300 0.154 0.000 1.157 61 P CA 1.235 64.448 63.100 0.189 0.000 0.859 61 P CB 0.017 31.814 31.700 0.161 0.000 0.786 62 S N -0.596 115.194 115.700 0.150 0.000 2.571 62 S HA -0.012 4.459 4.470 0.002 0.000 0.245 62 S C 0.846 175.534 174.600 0.148 0.000 0.976 62 S CA 0.731 59.008 58.200 0.129 0.000 0.954 62 S CB -0.732 62.540 63.200 0.119 0.000 0.756 62 S HN 0.136 nan 8.310 nan 0.000 0.535 63 L N 0.996 122.336 121.223 0.195 0.000 2.490 63 L HA 0.371 4.712 4.340 0.002 0.000 0.261 63 L C -0.337 176.706 176.870 0.288 0.000 1.232 63 L CA -0.184 54.803 54.840 0.246 0.000 0.892 63 L CB 1.090 43.383 42.059 0.389 0.000 1.085 63 L HN -0.074 nan 8.230 nan 0.000 0.491 64 K N 0.608 121.079 120.400 0.118 0.000 2.316 64 K HA 0.403 4.724 4.320 0.002 0.000 0.234 64 K C -0.503 176.046 176.600 -0.086 0.000 1.054 64 K CA -0.571 55.712 56.287 -0.007 0.000 0.879 64 K CB 1.367 33.845 32.500 -0.036 0.000 1.252 64 K HN 0.326 nan 8.250 nan 0.000 0.471 65 D N 1.070 121.370 120.400 -0.166 0.000 2.772 65 D HA -0.177 4.464 4.640 0.002 0.000 0.233 65 D C 0.110 176.304 176.300 -0.177 0.000 1.143 65 D CA 1.387 55.299 54.000 -0.147 0.000 0.700 65 D CB -0.372 40.373 40.800 -0.091 0.000 1.076 65 D HN 0.667 nan 8.370 nan 0.000 0.430 66 K N -1.357 118.895 120.400 -0.247 0.000 3.130 66 K HA 0.034 4.356 4.320 0.002 0.000 0.201 66 K C -0.404 175.886 176.600 -0.517 0.000 1.858 66 K CA -0.181 55.861 56.287 -0.408 0.000 1.442 66 K CB 0.423 32.599 32.500 -0.541 0.000 2.171 66 K HN -0.036 nan 8.250 nan 0.000 0.617 67 F N 2.686 122.552 119.950 -0.139 0.000 2.415 67 F HA 0.486 5.019 4.527 0.010 0.000 0.348 67 F C -0.003 175.732 175.800 -0.108 0.000 1.119 67 F CA -0.735 57.205 58.000 -0.100 0.000 1.069 67 F CB 1.213 40.207 39.000 -0.010 0.000 1.124 67 F HN -0.086 nan 8.300 nan 0.000 0.472 68 I N 4.821 125.472 120.570 0.135 0.000 2.389 68 I HA 0.375 4.547 4.170 0.002 0.000 0.288 68 I C -0.521 175.740 176.117 0.240 0.000 0.999 68 I CA -0.484 60.925 61.300 0.181 0.000 1.129 68 I CB 1.504 39.546 38.000 0.069 0.000 1.288 68 I HN 0.477 nan 8.210 nan 0.000 0.444 69 I N 5.913 126.701 120.570 0.362 0.000 2.359 69 I HA 0.393 4.564 4.170 0.002 0.000 0.294 69 I C 0.250 176.502 176.117 0.224 0.000 0.987 69 I CA 0.048 61.500 61.300 0.253 0.000 1.225 69 I CB 1.608 39.712 38.000 0.172 0.000 1.366 69 I HN 0.659 nan 8.210 nan 0.000 0.466 70 S N 6.423 122.286 115.700 0.271 0.000 2.685 70 S HA 0.840 5.312 4.470 0.002 0.000 0.282 70 S C -0.835 173.962 174.600 0.329 0.000 1.159 70 S CA -1.049 57.303 58.200 0.254 0.000 0.833 70 S CB 2.620 65.959 63.200 0.231 0.000 1.151 70 S HN 0.775 nan 8.310 nan 0.000 0.485 71 R N -0.214 120.455 120.500 0.281 0.000 2.739 71 R HA 0.698 5.039 4.340 0.002 0.000 0.271 71 R C -2.305 174.166 176.300 0.284 0.000 1.010 71 R CA -0.705 55.552 56.100 0.263 0.000 0.897 71 R CB 1.483 31.894 30.300 0.186 0.000 1.236 71 R HN 0.579 nan 8.270 nan 0.000 0.466 72 D N 1.033 121.597 120.400 0.272 0.000 2.420 72 D HA 0.233 4.874 4.640 0.002 0.000 0.255 72 D C -0.364 176.024 176.300 0.147 0.000 1.185 72 D CA -0.556 53.575 54.000 0.217 0.000 0.904 72 D CB 1.161 42.134 40.800 0.289 0.000 1.102 72 D HN 0.534 nan 8.370 nan 0.000 0.534 73 N N 1.963 120.773 118.700 0.184 0.000 2.289 73 N HA -0.094 4.648 4.740 0.002 0.000 0.184 73 N C 1.574 177.133 175.510 0.082 0.000 1.016 73 N CA 0.999 54.184 53.050 0.226 0.000 0.872 73 N CB 0.059 38.650 38.487 0.173 0.000 0.973 73 N HN 0.522 nan 8.380 nan 0.000 0.433 74 A N 0.507 123.351 122.820 0.039 0.000 2.014 74 A HA -0.022 4.299 4.320 0.002 0.000 0.218 74 A C 1.757 179.314 177.584 -0.044 0.000 1.163 74 A CA 1.081 53.119 52.037 0.001 0.000 0.652 74 A CB -0.020 18.985 19.000 0.010 0.000 0.808 74 A HN 0.163 nan 8.150 nan 0.000 0.449 75 K N -0.221 120.139 120.400 -0.066 0.000 2.399 75 K HA 0.093 4.414 4.320 0.002 0.000 0.204 75 K C -0.452 175.970 176.600 -0.297 0.000 1.023 75 K CA -0.230 55.986 56.287 -0.120 0.000 1.127 75 K CB 0.253 32.731 32.500 -0.036 0.000 0.856 75 K HN 0.345 nan 8.250 nan 0.000 0.514 76 N N 1.666 120.101 118.700 -0.442 0.000 2.707 76 N HA -0.156 4.585 4.740 0.002 0.000 0.253 76 N C -1.190 173.496 175.510 -1.374 0.000 0.998 76 N CA 0.981 53.378 53.050 -1.089 0.000 0.751 76 N CB -1.008 37.025 38.487 -0.757 0.000 0.920 76 N HN 0.066 nan 8.380 nan 0.000 0.539 77 S N -0.032 115.095 115.700 -0.955 0.000 2.536 77 S HA 0.699 5.170 4.470 0.002 0.000 0.287 77 S C -0.381 173.932 174.600 -0.479 0.000 1.101 77 S CA -0.778 57.026 58.200 -0.659 0.000 0.950 77 S CB 2.748 65.655 63.200 -0.489 0.000 1.056 77 S HN 0.293 nan 8.310 nan 0.000 0.481 78 L N 2.763 123.723 121.223 -0.439 0.000 2.346 78 L HA 0.749 5.090 4.340 0.002 0.000 0.274 78 L C -2.014 174.696 176.870 -0.267 0.000 1.007 78 L CA -0.311 54.418 54.840 -0.185 0.000 0.818 78 L CB 1.023 43.077 42.059 -0.007 0.000 1.284 78 L HN 0.665 nan 8.230 nan 0.000 0.424 79 Y N 4.374 124.933 120.300 0.432 0.000 2.499 79 Y HA 0.716 5.270 4.550 0.007 0.000 0.347 79 Y C -0.989 175.051 175.900 0.233 0.000 0.987 79 Y CA -0.939 57.358 58.100 0.328 0.000 1.044 79 Y CB 2.017 40.565 38.460 0.146 0.000 1.245 79 Y HN 0.506 nan 8.280 nan 0.000 0.461 80 L N 2.706 123.913 121.223 -0.026 0.000 2.446 80 L HA 0.514 4.856 4.340 0.002 0.000 0.268 80 L C -1.002 175.716 176.870 -0.253 0.000 0.975 80 L CA -0.445 54.128 54.840 -0.445 0.000 0.848 80 L CB 1.714 42.876 42.059 -1.496 0.000 1.225 80 L HN 0.747 nan 8.230 nan 0.000 0.410 81 Q N 3.674 123.411 119.800 -0.105 0.000 2.214 81 Q HA 0.858 5.199 4.340 0.002 0.000 0.251 81 Q C -1.672 174.260 176.000 -0.114 0.000 0.936 81 Q CA -0.625 55.117 55.803 -0.100 0.000 0.894 81 Q CB 1.526 30.228 28.738 -0.060 0.000 1.252 81 Q HN 0.765 nan 8.270 nan 0.000 0.448 82 L N 2.020 123.189 121.223 -0.089 0.000 2.666 82 L HA 0.488 4.829 4.340 0.002 0.000 0.259 82 L C -1.117 175.739 176.870 -0.023 0.000 0.919 82 L CA -0.503 54.299 54.840 -0.063 0.000 0.927 82 L CB 2.108 44.137 42.059 -0.051 0.000 1.423 82 L HN 0.648 nan 8.230 nan 0.000 0.426 83 R N 0.074 120.574 120.500 -0.000 0.000 2.912 83 R HA 0.412 4.753 4.340 0.002 0.000 0.262 83 R C 0.905 177.238 176.300 0.055 0.000 1.057 83 R CA -0.220 55.895 56.100 0.025 0.000 0.981 83 R CB 1.968 32.282 30.300 0.023 0.000 1.201 83 R HN 0.722 nan 8.270 nan 0.000 0.484 84 S N 0.181 115.919 115.700 0.063 0.000 2.419 84 S HA -0.178 4.293 4.470 0.002 0.000 0.235 84 S C 1.150 175.807 174.600 0.096 0.000 1.019 84 S CA 1.466 59.717 58.200 0.085 0.000 0.982 84 S CB -0.147 63.103 63.200 0.083 0.000 0.789 84 S HN 0.638 nan 8.310 nan 0.000 0.490 85 E N 1.067 121.320 120.200 0.088 0.000 2.265 85 E HA -0.117 4.235 4.350 0.002 0.000 0.196 85 E C 1.128 177.807 176.600 0.131 0.000 0.996 85 E CA 1.181 57.641 56.400 0.100 0.000 0.832 85 E CB -0.148 29.606 29.700 0.091 0.000 0.756 85 E HN 0.667 nan 8.360 nan 0.000 0.491 86 D N 0.447 120.935 120.400 0.147 0.000 2.355 86 D HA -0.003 4.639 4.640 0.002 0.000 0.218 86 D C 0.076 176.533 176.300 0.262 0.000 1.004 86 D CA 0.308 54.445 54.000 0.229 0.000 0.880 86 D CB 0.178 41.091 40.800 0.187 0.000 0.911 86 D HN -0.071 nan 8.370 nan 0.000 0.528 87 S N 0.713 116.520 115.700 0.178 0.000 2.515 87 S HA 0.413 4.884 4.470 0.002 0.000 0.285 87 S C 0.323 175.010 174.600 0.144 0.000 1.265 87 S CA -0.259 58.041 58.200 0.167 0.000 1.079 87 S CB 0.966 64.243 63.200 0.130 0.000 0.877 87 S HN 0.358 nan 8.310 nan 0.000 0.493 88 A N 3.272 126.191 122.820 0.165 0.000 2.515 88 A HA 0.567 4.888 4.320 0.002 0.000 0.292 88 A C -1.580 176.017 177.584 0.021 0.000 1.065 88 A CA -0.862 51.184 52.037 0.016 0.000 0.641 88 A CB 0.551 19.424 19.000 -0.212 0.000 1.306 88 A HN 0.608 nan 8.150 nan 0.000 0.441 89 L N 1.017 122.170 121.223 -0.118 0.000 2.305 89 L HA 0.455 4.796 4.340 0.002 0.000 0.281 89 L C -1.298 175.303 176.870 -0.449 0.000 1.085 89 L CA -0.243 54.466 54.840 -0.219 0.000 0.813 89 L CB 0.686 42.558 42.059 -0.312 0.000 1.157 89 L HN 0.680 nan 8.230 nan 0.000 0.436 90 Y N 2.871 123.014 120.300 -0.263 0.000 2.331 90 Y HA 0.381 4.932 4.550 0.002 0.000 0.338 90 Y C -0.655 175.231 175.900 -0.024 0.000 0.976 90 Y CA -0.488 57.578 58.100 -0.057 0.000 1.137 90 Y CB 0.949 39.444 38.460 0.060 0.000 1.172 90 Y HN 0.296 nan 8.280 nan 0.000 0.478 91 Y N 1.528 122.076 120.300 0.414 0.000 2.331 91 Y HA 0.369 4.925 4.550 0.010 0.000 0.338 91 Y C 0.102 176.033 175.900 0.052 0.000 0.992 91 Y CA -1.074 57.194 58.100 0.280 0.000 1.121 91 Y CB 1.137 39.796 38.460 0.331 0.000 1.184 91 Y HN 0.564 nan 8.280 nan 0.000 0.469 92 c N 5.038 123.604 118.600 -0.057 0.000 2.566 92 c HA 0.654 5.226 4.570 0.002 0.000 0.393 92 c C -0.182 173.702 174.090 -0.342 0.000 1.309 92 c CA -0.304 55.694 56.329 -0.552 0.000 1.801 92 c CB -1.712 40.542 42.510 -0.426 0.000 2.493 92 c HN 0.624 nan 8.230 nan 0.000 0.575 93 V N 7.290 126.912 119.914 -0.486 0.000 2.638 93 V HA 0.489 4.611 4.120 0.002 0.000 0.306 93 V C -0.130 175.740 176.094 -0.373 0.000 1.052 93 V CA -0.745 61.219 62.300 -0.561 0.000 0.885 93 V CB 1.829 33.041 31.823 -1.019 0.000 0.999 93 V HN 0.856 nan 8.190 nan 0.000 0.424 94 R N 3.822 124.152 120.500 -0.283 0.000 2.308 94 R HA 0.636 4.977 4.340 0.002 0.000 0.305 94 R C -1.110 175.121 176.300 -0.115 0.000 1.053 94 R CA -0.377 55.607 56.100 -0.192 0.000 0.957 94 R CB 1.119 31.214 30.300 -0.342 0.000 1.022 94 R HN 0.612 nan 8.270 nan 0.000 0.461 95 L N 3.835 125.071 121.223 0.022 0.000 2.280 95 L HA 0.365 4.706 4.340 0.002 0.000 0.287 95 L C -1.168 175.840 176.870 0.230 0.000 1.023 95 L CA -0.202 54.705 54.840 0.111 0.000 0.819 95 L CB 1.479 43.648 42.059 0.183 0.000 1.212 95 L HN 0.803 nan 8.230 nan 0.000 0.420 96 D N 3.657 124.169 120.400 0.187 0.000 2.280 96 D HA 0.272 4.914 4.640 0.002 0.000 0.243 96 D C -1.001 175.415 176.300 0.193 0.000 1.129 96 D CA -0.079 54.078 54.000 0.261 0.000 0.848 96 D CB 0.578 41.501 40.800 0.204 0.000 1.107 96 D HN 0.349 nan 8.370 nan 0.000 0.471 97 F N 2.511 122.440 119.950 -0.034 0.000 2.432 97 F HA 0.438 4.951 4.527 -0.023 0.000 0.329 97 F C -0.121 175.624 175.800 -0.092 0.000 1.076 97 F CA -0.562 57.349 58.000 -0.148 0.000 1.018 97 F CB 1.639 40.498 39.000 -0.235 0.000 1.201 97 F HN 0.254 nan 8.300 nan 0.000 0.489 98 D N 2.846 123.143 120.400 -0.172 0.000 2.668 98 D HA 0.061 4.702 4.640 0.002 0.000 0.234 98 D C -1.037 175.163 176.300 -0.168 0.000 1.349 98 D CA -0.069 53.874 54.000 -0.095 0.000 0.889 98 D CB 0.825 41.586 40.800 -0.066 0.000 1.520 98 D HN 0.201 nan 8.370 nan 0.000 0.521 99 V N 4.089 123.929 119.914 -0.124 0.000 2.000 99 V HA 0.013 4.135 4.120 0.002 0.000 0.257 99 V C 0.741 176.780 176.094 -0.091 0.000 1.801 99 V CA 0.754 62.974 62.300 -0.133 0.000 1.713 99 V CB -0.997 30.804 31.823 -0.037 0.000 1.531 99 V HN 0.387 nan 8.190 nan 0.000 0.493 100 L N 2.447 123.700 121.223 0.050 0.000 2.335 100 L HA 0.380 4.721 4.340 0.002 0.000 0.268 100 L C 0.932 177.889 176.870 0.145 0.000 1.037 100 L CA -0.463 54.403 54.840 0.043 0.000 0.895 100 L CB 1.217 43.326 42.059 0.084 0.000 1.266 100 L HN 0.393 nan 8.230 nan 0.000 0.439 101 D N 1.023 121.429 120.400 0.011 0.000 2.338 101 D HA -0.074 4.568 4.640 0.002 0.000 0.224 101 D C 0.119 176.292 176.300 -0.211 0.000 0.967 101 D CA 0.815 54.761 54.000 -0.090 0.000 0.896 101 D CB 0.078 40.779 40.800 -0.165 0.000 1.028 101 D HN 0.166 nan 8.370 nan 0.000 0.493 102 Y N -0.843 119.452 120.300 -0.009 0.000 2.352 102 Y HA 0.449 5.006 4.550 0.012 0.000 0.339 102 Y C -0.707 175.224 175.900 0.051 0.000 0.992 102 Y CA -1.040 57.080 58.100 0.032 0.000 1.100 102 Y CB 1.380 39.747 38.460 -0.155 0.000 1.192 102 Y HN -0.166 nan 8.280 nan 0.000 0.458 103 W N 1.390 122.716 121.300 0.043 0.000 2.702 103 W HA 0.652 5.284 4.660 -0.046 0.000 0.331 103 W C 0.333 176.896 176.519 0.073 0.000 1.049 103 W CA -1.309 56.046 57.345 0.018 0.000 1.230 103 W CB 1.514 30.928 29.460 -0.076 0.000 1.408 103 W HN 0.691 nan 8.180 nan 0.000 0.492 104 G N 0.852 109.825 108.800 0.289 0.000 2.651 104 G HA2 0.088 4.049 3.960 0.002 0.000 0.260 104 G HA3 0.088 4.049 3.960 0.002 0.000 0.260 104 G C 0.368 175.484 174.900 0.359 0.000 1.216 104 G CA -0.354 44.900 45.100 0.255 0.000 0.913 104 G HN 0.625 nan 8.290 nan 0.000 0.535 105 Q N -0.455 119.508 119.800 0.272 0.000 2.311 105 Q HA 0.220 4.562 4.340 0.002 0.000 0.203 105 Q C 1.245 177.443 176.000 0.330 0.000 0.954 105 Q CA 0.760 56.730 55.803 0.279 0.000 0.885 105 Q CB 0.115 28.952 28.738 0.166 0.000 0.963 105 Q HN 1.015 nan 8.270 nan 0.000 0.471 106 G N 0.636 109.586 108.800 0.250 0.000 2.675 106 G HA2 -0.177 3.785 3.960 0.002 0.000 0.686 106 G HA3 -0.177 3.785 3.960 0.002 0.000 0.686 106 G C -0.730 174.198 174.900 0.047 0.000 1.215 106 G CA -0.274 44.851 45.100 0.042 0.000 0.777 106 G HN 0.062 nan 8.290 nan 0.000 0.638 107 T N -0.393 114.197 114.554 0.060 0.000 2.841 107 T HA 0.692 5.043 4.350 0.002 0.000 0.283 107 T C 0.403 175.141 174.700 0.063 0.000 1.000 107 T CA 0.550 62.688 62.100 0.063 0.000 0.977 107 T CB 1.584 70.502 68.868 0.083 0.000 0.979 107 T HN 1.449 nan 8.240 nan 0.000 0.446 108 S N 2.860 118.578 115.700 0.029 0.000 2.523 108 S HA 0.591 5.063 4.470 0.002 0.000 0.275 108 S C -0.556 174.066 174.600 0.036 0.000 1.281 108 S CA -0.534 57.686 58.200 0.033 0.000 1.050 108 S CB 0.231 63.424 63.200 -0.011 0.000 0.937 108 S HN 0.623 nan 8.310 nan 0.000 0.492 109 V N 4.945 124.916 119.914 0.095 0.000 2.487 109 V HA 0.477 4.598 4.120 0.002 0.000 0.298 109 V C -0.163 175.971 176.094 0.066 0.000 1.028 109 V CA -0.633 61.699 62.300 0.054 0.000 0.860 109 V CB 2.040 33.883 31.823 0.032 0.000 0.991 109 V HN 0.901 nan 8.190 nan 0.000 0.427 110 T N 4.171 118.734 114.554 0.015 0.000 2.812 110 T HA 0.527 4.879 4.350 0.002 0.000 0.282 110 T C -0.436 174.296 174.700 0.054 0.000 0.990 110 T CA -0.405 61.712 62.100 0.029 0.000 0.960 110 T CB 1.684 70.517 68.868 -0.058 0.000 0.948 110 T HN 0.325 nan 8.240 nan 0.000 0.438 111 V N 3.219 123.187 119.914 0.090 0.000 2.333 111 V HA 0.764 4.886 4.120 0.002 0.000 0.274 111 V C 0.135 176.308 176.094 0.131 0.000 1.028 111 V CA -0.320 62.032 62.300 0.087 0.000 0.851 111 V CB 0.968 32.833 31.823 0.070 0.000 1.000 111 V HN 0.935 nan 8.190 nan 0.000 0.456 112 S N 2.687 118.473 115.700 0.145 0.000 2.558 112 S HA 0.339 4.811 4.470 0.002 0.000 0.277 112 S C 0.559 175.244 174.600 0.142 0.000 1.143 112 S CA 0.095 58.405 58.200 0.183 0.000 0.865 112 S CB 2.033 65.458 63.200 0.375 0.000 1.102 112 S HN 0.838 nan 8.310 nan 0.000 0.454 113 S N 1.878 117.633 115.700 0.090 0.000 2.575 113 S HA 0.461 4.933 4.470 0.002 0.000 0.215 113 S C 0.901 175.533 174.600 0.053 0.000 0.966 113 S CA 0.218 58.455 58.200 0.062 0.000 0.911 113 S CB -0.104 63.114 63.200 0.030 0.000 0.780 113 S HN 1.135 nan 8.310 nan 0.000 0.514 114 A N 2.555 125.401 122.820 0.044 0.000 2.466 114 A HA 0.533 4.854 4.320 0.002 0.000 0.238 114 A C 0.736 178.387 177.584 0.112 0.000 1.074 114 A CA -0.242 51.771 52.037 -0.039 0.000 0.774 114 A CB 0.031 18.811 19.000 -0.366 0.000 1.015 114 A HN 0.579 nan 8.150 nan 0.000 0.498 115 S N 0.848 116.595 115.700 0.077 0.000 2.672 115 S HA 0.551 5.023 4.470 0.002 0.000 0.276 115 S C 0.257 175.025 174.600 0.280 0.000 1.207 115 S CA -0.497 57.794 58.200 0.152 0.000 1.002 115 S CB 0.761 64.013 63.200 0.087 0.000 0.998 115 S HN 0.731 nan 8.310 nan 0.000 0.542 116 T N 1.914 116.624 114.554 0.260 0.000 2.926 116 T HA 0.287 4.638 4.350 0.002 0.000 0.307 116 T C -0.072 174.793 174.700 0.274 0.000 1.059 116 T CA -0.078 62.206 62.100 0.306 0.000 1.122 116 T CB 0.098 69.082 68.868 0.193 0.000 0.972 116 T HN 0.584 nan 8.240 nan 0.000 0.545 117 K N 1.140 121.744 120.400 0.340 0.000 2.565 117 K HA 0.480 4.802 4.320 0.002 0.000 0.249 117 K C 0.029 176.759 176.600 0.217 0.000 0.958 117 K CA -0.612 55.818 56.287 0.238 0.000 0.806 117 K CB 1.552 34.170 32.500 0.196 0.000 1.194 117 K HN 0.801 nan 8.250 nan 0.000 0.434 118 G N 3.881 112.775 108.800 0.157 0.000 2.527 118 G HA2 0.296 4.258 3.960 0.002 0.000 0.248 118 G HA3 0.296 4.258 3.960 0.002 0.000 0.248 118 G C -2.411 172.491 174.900 0.003 0.000 1.231 118 G CA -0.831 44.321 45.100 0.086 0.000 0.838 118 G HN 0.374 nan 8.290 nan 0.000 0.570 119 P HA 0.268 nan 4.420 nan 0.000 0.281 119 P C -0.381 176.849 177.300 -0.117 0.000 1.249 119 P CA -0.434 62.630 63.100 -0.060 0.000 0.810 119 P CB 1.531 33.138 31.700 -0.156 0.000 1.008 120 S N 0.380 115.978 115.700 -0.170 0.000 2.554 120 S HA 0.385 4.856 4.470 0.002 0.000 0.278 120 S C -0.018 174.207 174.600 -0.626 0.000 1.242 120 S CA -0.567 57.381 58.200 -0.419 0.000 1.051 120 S CB 0.665 63.570 63.200 -0.492 0.000 0.986 120 S HN 0.218 nan 8.310 nan 0.000 0.502 121 V N 4.074 123.578 119.914 -0.684 0.000 2.378 121 V HA 0.516 4.638 4.120 0.002 0.000 0.288 121 V C -1.185 174.604 176.094 -0.509 0.000 1.016 121 V CA -0.564 61.446 62.300 -0.484 0.000 0.840 121 V CB 0.465 32.138 31.823 -0.250 0.000 0.994 121 V HN 0.709 nan 8.190 nan 0.000 0.431 122 F N 5.991 125.960 119.950 0.032 0.000 2.495 122 F HA 0.644 5.173 4.527 0.002 0.000 0.327 122 F C -2.158 173.676 175.800 0.057 0.000 1.103 122 F CA -3.028 54.997 58.000 0.041 0.000 0.949 122 F CB 2.009 41.034 39.000 0.043 0.000 1.142 122 F HN 0.276 nan 8.300 nan 0.000 0.457 123 P HA 0.215 nan 4.420 nan 0.000 0.275 123 P C -0.844 176.562 177.300 0.177 0.000 1.227 123 P CA -0.127 63.090 63.100 0.196 0.000 0.781 123 P CB 1.154 32.951 31.700 0.162 0.000 0.906 124 L N 2.316 123.642 121.223 0.172 0.000 2.360 124 L HA 0.427 4.768 4.340 0.002 0.000 0.265 124 L C 0.927 177.852 176.870 0.092 0.000 1.066 124 L CA -0.858 54.055 54.840 0.123 0.000 0.929 124 L CB 0.479 42.614 42.059 0.127 0.000 1.306 124 L HN 0.357 nan 8.230 nan 0.000 0.434 125 A N 5.064 127.929 122.820 0.074 0.000 2.477 125 A HA 0.504 4.825 4.320 0.002 0.000 0.246 125 A C -2.053 175.544 177.584 0.023 0.000 1.078 125 A CA -0.730 51.340 52.037 0.056 0.000 0.770 125 A CB -0.328 18.704 19.000 0.054 0.000 1.011 125 A HN 0.393 nan 8.150 nan 0.000 0.494 126 P HA 0.390 nan 4.420 nan 0.000 0.279 126 P C -0.587 176.711 177.300 -0.003 0.000 1.252 126 P CA -0.376 62.709 63.100 -0.025 0.000 0.811 126 P CB 1.571 33.226 31.700 -0.075 0.000 1.035 127 S N -0.352 115.344 115.700 -0.007 0.000 2.557 127 S HA 0.243 4.714 4.470 0.002 0.000 0.291 127 S C 1.255 175.855 174.600 -0.000 0.000 1.116 127 S CA -0.384 57.818 58.200 0.003 0.000 0.992 127 S CB 1.092 64.295 63.200 0.004 0.000 1.028 127 S HN 0.428 nan 8.310 nan 0.000 0.484 128 S N 3.511 119.215 115.700 0.007 0.000 2.407 128 S HA -0.123 4.349 4.470 0.002 0.000 0.235 128 S C 1.362 175.964 174.600 0.004 0.000 1.036 128 S CA 1.681 59.885 58.200 0.007 0.000 1.013 128 S CB -0.316 62.892 63.200 0.013 0.000 0.820 128 S HN 0.787 nan 8.310 nan 0.000 0.476 129 K N 0.381 120.783 120.400 0.004 0.000 2.426 129 K HA 0.219 4.541 4.320 0.002 0.000 0.193 129 K C 0.542 177.142 176.600 -0.000 0.000 1.028 129 K CA 0.024 56.313 56.287 0.002 0.000 1.047 129 K CB 0.297 32.799 32.500 0.004 0.000 0.821 129 K HN 0.167 nan 8.250 nan 0.000 0.513 134 S N 0.016 115.713 115.700 -0.006 0.000 2.546 134 S HA 0.655 5.126 4.470 0.002 0.000 0.272 134 S C 0.903 175.502 174.600 -0.001 0.000 1.140 134 S CA 0.614 58.813 58.200 -0.002 0.000 0.920 134 S CB 0.877 64.076 63.200 -0.001 0.000 1.083 134 S HN 2.620 nan 8.310 nan 0.000 0.476 135 G N 2.599 111.400 108.800 0.001 0.000 2.356 135 G HA2 0.006 3.968 3.960 0.002 0.000 0.296 135 G HA3 0.006 3.968 3.960 0.002 0.000 0.296 135 G C 1.281 176.181 174.900 0.000 0.000 1.022 135 G CA 0.861 45.962 45.100 0.002 0.000 0.961 135 G HN 2.230 nan 8.290 nan 0.000 0.510 136 G N -1.864 106.936 108.800 -0.002 0.000 2.187 136 G HA2 0.114 4.075 3.960 0.002 0.000 0.261 136 G HA3 0.114 4.075 3.960 0.002 0.000 0.261 136 G C 0.673 175.569 174.900 -0.006 0.000 1.000 136 G CA 1.639 46.737 45.100 -0.003 0.000 0.718 136 G HN 2.668 nan 8.290 nan 0.000 0.519 137 T N -3.095 111.453 114.554 -0.010 0.000 2.906 137 T HA 0.876 5.227 4.350 0.002 0.000 0.295 137 T C -0.252 174.432 174.700 -0.026 0.000 1.075 137 T CA 0.157 62.245 62.100 -0.019 0.000 1.005 137 T CB 2.428 71.284 68.868 -0.019 0.000 1.136 137 T HN 1.688 nan 8.240 nan 0.000 0.498 138 A N 0.935 123.729 122.820 -0.045 0.000 2.324 138 A HA 0.903 5.224 4.320 0.002 0.000 0.330 138 A C 0.076 177.603 177.584 -0.095 0.000 1.165 138 A CA -0.791 51.209 52.037 -0.061 0.000 0.813 138 A CB 0.726 19.687 19.000 -0.065 0.000 1.197 138 A HN 1.503 nan 8.150 nan 0.000 0.484 139 A N 1.570 124.339 122.820 -0.084 0.000 2.337 139 A HA 0.800 5.121 4.320 0.002 0.000 0.329 139 A C -0.583 176.926 177.584 -0.125 0.000 1.146 139 A CA -0.445 51.533 52.037 -0.098 0.000 0.800 139 A CB 0.527 19.506 19.000 -0.035 0.000 1.220 139 A HN 1.934 nan 8.150 nan 0.000 0.472 140 L N -0.505 120.606 121.223 -0.187 0.000 2.479 140 L HA 1.082 5.423 4.340 0.002 0.000 0.255 140 L C -0.066 176.747 176.870 -0.096 0.000 1.026 140 L CA -0.082 54.668 54.840 -0.151 0.000 0.842 140 L CB 1.615 43.516 42.059 -0.264 0.000 1.444 140 L HN 1.299 nan 8.230 nan 0.000 0.409 141 G N -1.081 107.789 108.800 0.118 0.000 2.489 141 G HA2 0.566 4.527 3.960 0.002 0.000 0.305 141 G HA3 0.566 4.527 3.960 0.002 0.000 0.305 141 G C -2.041 173.125 174.900 0.443 0.000 1.311 141 G CA -0.440 44.876 45.100 0.360 0.000 0.813 141 G HN 0.812 nan 8.290 nan 0.000 0.480 142 c N -0.315 118.536 118.600 0.419 0.000 2.482 142 c HA 0.678 5.250 4.570 0.002 0.000 0.317 142 c C -0.418 173.790 174.090 0.197 0.000 1.197 142 c CA -0.574 55.890 56.329 0.225 0.000 1.432 142 c CB 0.725 43.262 42.510 0.045 0.000 2.062 142 c HN 0.745 nan 8.230 nan 0.000 0.471 143 L N 4.712 126.047 121.223 0.187 0.000 2.257 143 L HA 0.595 4.936 4.340 0.002 0.000 0.290 143 L C -0.446 176.497 176.870 0.123 0.000 1.044 143 L CA 0.272 55.228 54.840 0.194 0.000 0.810 143 L CB 0.918 43.137 42.059 0.266 0.000 1.193 143 L HN 0.528 nan 8.230 nan 0.000 0.425 144 V N 6.198 126.179 119.914 0.111 0.000 2.318 144 V HA 0.428 4.549 4.120 0.002 0.000 0.271 144 V C 0.099 176.302 176.094 0.181 0.000 1.030 144 V CA -0.601 61.730 62.300 0.051 0.000 0.844 144 V CB 0.817 32.637 31.823 -0.005 0.000 1.015 144 V HN 0.740 nan 8.190 nan 0.000 0.460 145 K N 3.224 123.700 120.400 0.127 0.000 2.316 145 K HA 0.465 4.787 4.320 0.002 0.000 0.251 145 K C -0.934 175.772 176.600 0.176 0.000 0.934 145 K CA -0.536 55.866 56.287 0.192 0.000 0.802 145 K CB 1.321 33.965 32.500 0.240 0.000 1.171 145 K HN 0.581 nan 8.250 nan 0.000 0.426 146 D N 2.065 122.551 120.400 0.143 0.000 2.778 146 D HA -0.195 4.446 4.640 0.002 0.000 0.246 146 D C -1.331 175.046 176.300 0.127 0.000 1.107 146 D CA 1.232 55.283 54.000 0.085 0.000 0.732 146 D CB -1.466 39.386 40.800 0.088 0.000 1.055 146 D HN 0.511 nan 8.370 nan 0.000 0.429 147 Y N -1.491 118.846 120.300 0.062 0.000 2.562 147 Y HA 0.821 5.372 4.550 0.002 0.000 0.343 147 Y C -0.975 175.079 175.900 0.257 0.000 1.025 147 Y CA -1.744 56.356 58.100 -0.001 0.000 1.082 147 Y CB 1.607 39.875 38.460 -0.320 0.000 1.264 147 Y HN -0.034 nan 8.280 nan 0.000 0.478 148 F N 3.324 123.414 119.950 0.233 0.000 2.654 148 F HA 0.635 5.164 4.527 0.003 0.000 0.314 148 F C -3.053 172.985 175.800 0.397 0.000 1.116 148 F CA -2.090 56.089 58.000 0.299 0.000 1.017 148 F CB 2.305 41.415 39.000 0.184 0.000 1.285 148 F HN 0.450 nan 8.300 nan 0.000 0.448 149 P HA 0.246 nan 4.420 nan 0.000 0.310 149 P C -0.885 176.370 177.300 -0.075 0.000 1.309 149 P CA -0.269 62.365 63.100 -0.776 0.000 0.769 149 P CB 1.032 32.196 31.700 -0.893 0.000 1.327 150 E N 0.089 120.116 120.200 -0.287 0.000 2.425 150 E HA 0.136 4.487 4.350 0.002 0.000 0.258 150 E C -1.815 174.753 176.600 -0.053 0.000 1.151 150 E CA -0.704 55.616 56.400 -0.133 0.000 0.958 150 E CB -0.544 28.957 29.700 -0.332 0.000 0.968 150 E HN 0.426 nan 8.360 nan 0.000 0.451 151 P HA 0.248 nan 4.420 nan 0.000 0.288 151 P C -0.898 176.417 177.300 0.026 0.000 1.297 151 P CA -0.622 62.487 63.100 0.015 0.000 0.864 151 P CB 1.118 32.809 31.700 -0.014 0.000 1.237 152 V N -2.909 116.951 119.914 -0.091 0.000 2.715 152 V HA 0.817 4.939 4.120 0.002 0.000 0.310 152 V C -0.063 175.972 176.094 -0.097 0.000 1.054 152 V CA -0.673 61.526 62.300 -0.168 0.000 0.928 152 V CB 1.005 32.551 31.823 -0.462 0.000 1.007 152 V HN 0.740 nan 8.190 nan 0.000 0.437 153 T N 1.142 115.648 114.554 -0.081 0.000 2.824 153 T HA 0.842 5.193 4.350 0.002 0.000 0.280 153 T C -0.327 174.322 174.700 -0.085 0.000 0.995 153 T CA -0.558 61.507 62.100 -0.058 0.000 1.009 153 T CB 1.512 70.355 68.868 -0.041 0.000 0.955 153 T HN 0.817 nan 8.240 nan 0.000 0.452 163 S N -0.178 115.545 115.700 0.038 0.000 3.533 163 S HA -0.188 4.283 4.470 0.002 0.000 0.347 163 S C 1.337 175.956 174.600 0.032 0.000 1.101 163 S CA 1.924 60.135 58.200 0.018 0.000 1.009 163 S CB -1.237 61.969 63.200 0.010 0.000 0.916 163 S HN 1.133 nan 8.310 nan 0.000 0.496 164 G N -0.626 108.208 108.800 0.058 0.000 2.217 164 G HA2 -0.183 3.778 3.960 0.002 0.000 0.246 164 G HA3 -0.183 3.778 3.960 0.002 0.000 0.246 164 G C 0.914 175.852 174.900 0.064 0.000 0.990 164 G CA 0.888 46.025 45.100 0.061 0.000 0.627 164 G HN 1.638 nan 8.290 nan 0.000 0.522 165 A N -0.798 122.060 122.820 0.064 0.000 2.019 165 A HA 0.471 4.792 4.320 0.002 0.000 0.219 165 A C 1.267 178.889 177.584 0.063 0.000 1.164 165 A CA 1.769 53.837 52.037 0.053 0.000 0.644 165 A CB -0.006 19.019 19.000 0.042 0.000 0.805 165 A HN 1.328 nan 8.150 nan 0.000 0.449 166 L N 0.841 122.126 121.223 0.104 0.000 2.276 166 L HA 0.468 4.810 4.340 0.002 0.000 0.286 166 L C 0.897 177.816 176.870 0.082 0.000 1.024 166 L CA 0.861 55.760 54.840 0.097 0.000 0.826 166 L CB 1.322 43.473 42.059 0.152 0.000 1.211 166 L HN 0.304 nan 8.230 nan 0.000 0.422 167 T N -1.181 113.388 114.554 0.024 0.000 3.028 167 T HA 0.200 4.552 4.350 0.002 0.000 0.250 167 T C 0.793 175.455 174.700 -0.064 0.000 0.979 167 T CA 0.067 62.165 62.100 -0.003 0.000 1.004 167 T CB -0.177 68.694 68.868 0.005 0.000 1.120 167 T HN 0.406 nan 8.240 nan 0.000 0.482 168 S N 1.652 117.316 115.700 -0.060 0.000 2.546 168 S HA 0.492 4.964 4.470 0.002 0.000 0.290 168 S C 1.015 175.529 174.600 -0.142 0.000 1.290 168 S CA 0.682 58.830 58.200 -0.087 0.000 1.069 168 S CB -0.428 62.740 63.200 -0.054 0.000 0.846 168 S HN 1.207 nan 8.310 nan 0.000 0.495 172 H N 1.740 120.743 119.070 -0.111 0.000 2.823 172 H HA 0.503 5.059 4.556 0.002 0.000 0.332 172 H C -0.663 174.519 175.328 -0.242 0.000 0.980 172 H CA -0.428 55.462 56.048 -0.264 0.000 1.286 172 H CB 2.291 31.773 29.762 -0.467 0.000 1.541 172 H HN 0.589 nan 8.280 nan 0.000 0.521 173 T N 4.868 119.380 114.554 -0.070 0.000 2.744 173 T HA 0.295 4.646 4.350 0.002 0.000 0.291 173 T C 0.372 175.004 174.700 -0.115 0.000 0.957 173 T CA -0.429 61.682 62.100 0.019 0.000 1.002 173 T CB 0.041 68.963 68.868 0.090 0.000 0.919 173 T HN 0.167 nan 8.240 nan 0.000 0.468 174 F N 3.631 123.664 119.950 0.140 0.000 2.382 174 F HA 0.383 4.912 4.527 0.003 0.000 0.331 174 F C -1.596 174.268 175.800 0.106 0.000 1.121 174 F CA -2.437 55.628 58.000 0.108 0.000 1.183 174 F CB -0.018 39.040 39.000 0.096 0.000 1.207 174 F HN 0.341 nan 8.300 nan 0.000 0.555 175 P HA 0.076 nan 4.420 nan 0.000 0.264 175 P C -0.795 176.640 177.300 0.224 0.000 1.183 175 P CA -0.171 63.046 63.100 0.196 0.000 0.763 175 P CB 0.265 32.063 31.700 0.164 0.000 0.807 176 A N 3.131 126.079 122.820 0.213 0.000 2.466 176 A HA 0.308 4.629 4.320 0.002 0.000 0.238 176 A C -0.002 177.736 177.584 0.256 0.000 1.074 176 A CA -0.032 52.161 52.037 0.260 0.000 0.774 176 A CB 0.131 19.296 19.000 0.276 0.000 1.015 176 A HN 0.404 nan 8.150 nan 0.000 0.498 177 V N 2.245 122.303 119.914 0.239 0.000 2.628 177 V HA 0.380 4.501 4.120 0.002 0.000 0.306 177 V C -0.550 175.604 176.094 0.099 0.000 1.045 177 V CA -0.614 61.782 62.300 0.159 0.000 0.905 177 V CB 1.672 33.547 31.823 0.088 0.000 0.997 177 V HN 0.816 nan 8.190 nan 0.000 0.436 178 L N 5.228 126.433 121.223 -0.030 0.000 2.257 178 L HA 0.461 4.802 4.340 0.002 0.000 0.290 178 L C 0.193 176.939 176.870 -0.206 0.000 1.044 178 L CA 0.473 55.113 54.840 -0.333 0.000 0.810 178 L CB 0.990 42.826 42.059 -0.372 0.000 1.193 178 L HN 0.706 nan 8.230 nan 0.000 0.425 179 Q N 2.121 121.791 119.800 -0.218 0.000 2.317 179 Q HA 0.416 4.757 4.340 0.002 0.000 0.229 179 Q C 0.495 176.417 176.000 -0.130 0.000 0.984 179 Q CA -0.363 55.362 55.803 -0.129 0.000 0.911 179 Q CB 0.819 29.497 28.738 -0.100 0.000 1.217 179 Q HN 0.838 nan 8.270 nan 0.000 0.501 183 G N 1.512 110.203 108.800 -0.181 0.000 2.175 183 G HA2 -0.182 3.780 3.960 0.002 0.000 0.244 183 G HA3 -0.182 3.780 3.960 0.002 0.000 0.244 183 G C -0.161 174.555 174.900 -0.307 0.000 0.982 183 G CA 0.284 45.234 45.100 -0.249 0.000 0.641 183 G HN 0.715 nan 8.290 nan 0.000 0.527 184 L N -0.328 120.748 121.223 -0.245 0.000 2.334 184 L HA 0.725 5.066 4.340 0.002 0.000 0.272 184 L C 0.440 177.120 176.870 -0.316 0.000 1.020 184 L CA -1.549 53.182 54.840 -0.181 0.000 0.812 184 L CB 1.035 43.045 42.059 -0.081 0.000 1.264 184 L HN 0.065 nan 8.230 nan 0.000 0.439 185 Y N 0.101 120.211 120.300 -0.317 0.000 2.354 185 Y HA 0.493 5.044 4.550 0.003 0.000 0.322 185 Y C 0.481 176.079 175.900 -0.504 0.000 1.253 185 Y CA 0.002 57.796 58.100 -0.509 0.000 1.272 185 Y CB 1.893 39.814 38.460 -0.898 0.000 1.255 185 Y HN 0.457 nan 8.280 nan 0.000 0.500 186 S N 1.995 117.685 115.700 -0.016 0.000 2.533 186 S HA 0.756 5.227 4.470 0.002 0.000 0.271 186 S C -1.971 172.779 174.600 0.249 0.000 1.143 186 S CA -0.632 57.658 58.200 0.151 0.000 0.891 186 S CB 0.715 63.974 63.200 0.098 0.000 1.105 186 S HN 0.614 nan 8.310 nan 0.000 0.468 187 L N 1.910 123.317 121.223 0.307 0.000 2.469 187 L HA 1.003 5.344 4.340 0.002 0.000 0.256 187 L C -0.904 176.107 176.870 0.235 0.000 1.006 187 L CA -0.380 54.624 54.840 0.273 0.000 0.832 187 L CB 1.745 43.989 42.059 0.310 0.000 1.421 187 L HN 0.628 nan 8.230 nan 0.000 0.410 188 S N 0.408 116.266 115.700 0.263 0.000 2.568 188 S HA 0.886 5.357 4.470 0.002 0.000 0.293 188 S C -0.656 174.194 174.600 0.418 0.000 1.089 188 S CA -0.486 57.881 58.200 0.277 0.000 0.945 188 S CB 1.574 64.884 63.200 0.184 0.000 1.077 188 S HN 1.041 nan 8.310 nan 0.000 0.485 189 S N 0.780 116.717 115.700 0.395 0.000 2.532 189 S HA 0.764 5.235 4.470 0.002 0.000 0.299 189 S C -0.709 174.208 174.600 0.529 0.000 1.105 189 S CA -0.479 58.002 58.200 0.468 0.000 1.018 189 S CB 0.789 64.248 63.200 0.431 0.000 1.021 189 S HN 1.582 nan 8.310 nan 0.000 0.483 190 V N 2.077 122.230 119.914 0.398 0.000 3.040 190 V HA 0.942 5.064 4.120 0.002 0.000 0.312 190 V C -1.089 174.915 176.094 -0.151 0.000 1.115 190 V CA -0.732 61.674 62.300 0.177 0.000 0.998 190 V CB 1.683 33.659 31.823 0.254 0.000 1.042 190 V HN 0.578 nan 8.190 nan 0.000 0.433 191 V N 2.067 121.739 119.914 -0.403 0.000 2.588 191 V HA 0.741 4.863 4.120 0.002 0.000 0.304 191 V C 0.221 176.121 176.094 -0.323 0.000 1.042 191 V CA 0.119 62.107 62.300 -0.520 0.000 0.877 191 V CB 1.955 33.239 31.823 -0.898 0.000 0.996 191 V HN 1.235 nan 8.190 nan 0.000 0.425 192 T N 1.421 115.842 114.554 -0.222 0.000 2.855 192 T HA 0.861 5.212 4.350 0.002 0.000 0.281 192 T C -0.529 174.083 174.700 -0.146 0.000 1.007 192 T CA -0.694 61.316 62.100 -0.149 0.000 1.009 192 T CB 1.697 70.529 68.868 -0.060 0.000 0.983 192 T HN 1.051 nan 8.240 nan 0.000 0.455 193 V N -1.056 118.784 119.914 -0.123 0.000 3.007 193 V HA 0.785 4.907 4.120 0.002 0.000 0.311 193 V C -3.195 172.873 176.094 -0.043 0.000 1.120 193 V CA -3.331 58.923 62.300 -0.077 0.000 0.980 193 V CB 1.573 33.355 31.823 -0.069 0.000 1.033 193 V HN 0.680 nan 8.190 nan 0.000 0.429 194 P HA 0.195 nan 4.420 nan 0.000 0.264 194 P C 0.975 178.272 177.300 -0.004 0.000 1.193 194 P CA 0.436 63.531 63.100 -0.009 0.000 0.763 194 P CB 0.809 32.509 31.700 -0.001 0.000 0.810 195 S N 1.806 117.503 115.700 -0.006 0.000 2.368 195 S HA -0.188 4.284 4.470 0.002 0.000 0.226 195 S C 1.807 176.412 174.600 0.009 0.000 1.044 195 S CA 1.987 60.185 58.200 -0.003 0.000 1.062 195 S CB -0.856 62.343 63.200 -0.002 0.000 0.931 195 S HN 0.521 nan 8.310 nan 0.000 0.440 196 S N 1.293 116.999 115.700 0.011 0.000 2.507 196 S HA -0.034 4.438 4.470 0.002 0.000 0.235 196 S C 1.887 176.502 174.600 0.026 0.000 0.988 196 S CA 0.896 59.106 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 0.736 nan 8.310 nan 0.000 0.526 197 S N 0.525 116.245 115.700 0.033 0.000 2.575 197 S HA 0.188 4.659 4.470 0.002 0.000 0.215 197 S C 1.445 176.101 174.600 0.094 0.000 0.966 197 S CA -0.244 57.987 58.200 0.052 0.000 0.911 197 S CB -0.182 63.048 63.200 0.051 0.000 0.780 197 S HN 0.252 nan 8.310 nan 0.000 0.514 198 L N 3.008 124.281 121.223 0.085 0.000 1.970 198 L HA 0.143 4.484 4.340 0.002 0.000 0.212 198 L C 2.379 179.361 176.870 0.186 0.000 1.071 198 L CA 2.323 57.241 54.840 0.130 0.000 0.751 198 L CB -1.406 40.691 42.059 0.063 0.000 0.889 198 L HN 0.453 nan 8.230 nan 0.000 0.432 199 G N -1.914 106.949 108.800 0.106 0.000 2.776 199 G HA2 -0.073 3.889 3.960 0.002 0.000 0.209 199 G HA3 -0.073 3.889 3.960 0.002 0.000 0.209 199 G C 0.823 175.749 174.900 0.044 0.000 1.145 199 G CA 0.674 45.823 45.100 0.082 0.000 0.791 199 G HN 0.410 nan 8.290 nan 0.000 0.530 206 Y N 2.120 122.497 120.300 0.128 0.000 2.326 206 Y HA 0.756 5.307 4.550 0.002 0.000 0.331 206 Y C 0.032 176.112 175.900 0.300 0.000 0.962 206 Y CA -1.116 57.126 58.100 0.238 0.000 1.167 206 Y CB 1.073 39.658 38.460 0.208 0.000 1.148 206 Y HN 0.438 nan 8.280 nan 0.000 0.463 207 I N 4.079 124.897 120.570 0.414 0.000 2.447 207 I HA 0.345 4.517 4.170 0.002 0.000 0.287 207 I C -0.555 175.537 176.117 -0.040 0.000 1.023 207 I CA -0.900 60.503 61.300 0.173 0.000 1.083 207 I CB 1.299 39.341 38.000 0.071 0.000 1.245 207 I HN 0.728 nan 8.210 nan 0.000 0.434 208 c N 3.269 121.595 118.600 -0.456 0.000 2.369 208 c HA 0.571 5.142 4.570 0.002 0.000 0.358 208 c C -0.083 173.712 174.090 -0.491 0.000 1.274 208 c CA -0.738 54.981 56.329 -1.016 0.000 1.935 208 c CB -0.678 40.840 42.510 -1.652 0.000 2.431 208 c HN 0.784 nan 8.230 nan 0.000 0.545 209 N N 2.158 120.611 118.700 -0.412 0.000 2.425 209 N HA 0.601 5.342 4.740 0.002 0.000 0.268 209 N C -1.093 174.279 175.510 -0.230 0.000 0.991 209 N CA -0.465 52.444 53.050 -0.235 0.000 0.931 209 N CB 1.789 40.186 38.487 -0.150 0.000 1.130 209 N HN 0.648 nan 8.380 nan 0.000 0.493 210 V N 2.167 121.970 119.914 -0.185 0.000 2.407 210 V HA 0.409 4.531 4.120 0.002 0.000 0.291 210 V C -0.551 175.470 176.094 -0.121 0.000 1.018 210 V CA -0.772 61.426 62.300 -0.170 0.000 0.842 210 V CB 1.352 33.062 31.823 -0.189 0.000 0.996 210 V HN 0.665 nan 8.190 nan 0.000 0.426 211 N N 2.517 121.156 118.700 -0.101 0.000 2.321 211 N HA 0.390 5.132 4.740 0.002 0.000 0.299 211 N C -1.019 174.474 175.510 -0.028 0.000 1.048 211 N CA -0.468 52.545 53.050 -0.061 0.000 0.836 211 N CB 1.463 39.916 38.487 -0.058 0.000 1.269 211 N HN 0.821 nan 8.380 nan 0.000 0.486 212 H N 3.539 122.532 119.070 -0.129 0.000 2.854 212 H HA 0.222 4.779 4.556 0.002 0.000 0.275 212 H C 0.186 175.468 175.328 -0.078 0.000 1.198 212 H CA -0.276 55.692 56.048 -0.133 0.000 1.489 212 H CB 0.782 30.451 29.762 -0.154 0.000 1.519 212 H HN 0.583 nan 8.280 nan 0.000 0.503 213 K N 2.512 122.746 120.400 -0.277 0.000 2.063 213 K HA -0.088 4.234 4.320 0.002 0.000 0.208 213 K C -1.006 175.421 176.600 -0.288 0.000 1.048 213 K CA 1.299 57.451 56.287 -0.224 0.000 0.928 213 K CB -0.649 31.758 32.500 -0.154 0.000 0.713 213 K HN 0.450 nan 8.250 nan 0.000 0.442 214 P HA -0.139 nan 4.420 nan 0.000 0.219 214 P C 1.036 178.219 177.300 -0.196 0.000 1.146 214 P CA 1.468 64.368 63.100 -0.335 0.000 0.808 214 P CB 0.064 31.526 31.700 -0.396 0.000 0.779 215 S N -3.415 112.167 115.700 -0.196 0.000 2.578 215 S HA 0.155 4.627 4.470 0.002 0.000 0.231 215 S C 0.720 175.334 174.600 0.023 0.000 0.994 215 S CA -0.374 57.851 58.200 0.041 0.000 0.956 215 S CB -0.911 62.448 63.200 0.265 0.000 0.870 215 S HN -0.066 nan 8.310 nan 0.000 0.494 216 N N 1.662 120.339 118.700 -0.039 0.000 2.721 216 N HA -0.118 4.624 4.740 0.002 0.000 0.249 216 N C -1.088 174.423 175.510 0.001 0.000 1.072 216 N CA 1.248 54.283 53.050 -0.024 0.000 0.710 216 N CB -1.694 36.783 38.487 -0.017 0.000 0.993 216 N HN 0.576 nan 8.380 nan 0.000 0.547 217 T N 1.192 115.762 114.554 0.028 0.000 2.743 217 T HA 0.329 4.681 4.350 0.002 0.000 0.293 217 T C 0.548 175.246 174.700 -0.004 0.000 0.945 217 T CA -0.206 61.909 62.100 0.026 0.000 1.030 217 T CB 1.695 70.600 68.868 0.061 0.000 0.912 217 T HN 0.010 nan 8.240 nan 0.000 0.483 218 K N 2.449 122.835 120.400 -0.022 0.000 2.345 218 K HA 0.705 5.026 4.320 0.002 0.000 0.255 218 K C -1.275 175.295 176.600 -0.050 0.000 0.934 218 K CA -0.762 55.501 56.287 -0.040 0.000 0.801 218 K CB 2.121 34.599 32.500 -0.037 0.000 1.137 218 K HN 0.293 nan 8.250 nan 0.000 0.424 219 V N 2.734 122.605 119.914 -0.072 0.000 2.686 219 V HA 0.245 4.367 4.120 0.002 0.000 0.306 219 V C -1.293 174.743 176.094 -0.096 0.000 1.065 219 V CA -0.997 61.254 62.300 -0.080 0.000 0.894 219 V CB 2.177 33.941 31.823 -0.099 0.000 1.004 219 V HN 0.716 nan 8.190 nan 0.000 0.424 220 D N 3.527 123.881 120.400 -0.076 0.000 2.381 220 D HA 0.469 5.110 4.640 0.002 0.000 0.235 220 D C -0.436 175.826 176.300 -0.064 0.000 1.068 220 D CA -0.484 53.468 54.000 -0.080 0.000 0.832 220 D CB 2.167 42.936 40.800 -0.052 0.000 1.101 220 D HN 0.338 nan 8.370 nan 0.000 0.515 221 K N 1.633 121.983 120.400 -0.083 0.000 2.394 221 K HA 0.228 4.549 4.320 0.002 0.000 0.260 221 K C -0.465 176.142 176.600 0.012 0.000 0.967 221 K CA -0.716 55.549 56.287 -0.037 0.000 0.855 221 K CB 1.201 33.669 32.500 -0.052 0.000 1.101 221 K HN 0.075 nan 8.250 nan 0.000 0.433 222 K N 3.467 123.899 120.400 0.053 0.000 2.322 222 K HA 0.239 4.560 4.320 0.002 0.000 0.283 222 K C -0.619 176.070 176.600 0.149 0.000 1.042 222 K CA -0.491 55.861 56.287 0.107 0.000 0.958 222 K CB 0.646 33.197 32.500 0.085 0.000 0.984 222 K HN 0.361 nan 8.250 nan 0.000 0.473 227 P HA 0.041 nan 4.420 nan 0.000 0.264 227 P C -0.748 176.588 177.300 0.061 0.000 1.183 227 P CA 0.598 63.744 63.100 0.077 0.000 0.763 227 P CB 0.565 32.316 31.700 0.085 0.000 0.807 228 K N 0.000 120.427 120.400 0.045 0.000 2.780 228 K HA 0.000 4.321 4.320 0.002 0.000 0.191 228 K CA 0.000 56.310 56.287 0.038 0.000 0.838 228 K CB 0.000 32.525 32.500 0.042 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543