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_I 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 0.000 176.582 176.600 -0.031 0.000 1.382 1 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 1 E CB 0.000 29.709 29.700 0.015 0.000 0.812 2 V N 2.283 122.125 119.914 -0.119 0.000 2.572 2 V HA 0.197 4.317 4.120 0.000 0.000 0.291 2 V C -0.286 175.785 176.094 -0.038 0.000 1.039 2 V CA 0.481 62.683 62.300 -0.163 0.000 1.055 2 V CB 0.647 31.994 31.823 -0.795 0.000 0.969 2 V HN 0.469 nan 8.190 nan 0.000 0.482 3 K N 5.528 125.956 120.400 0.047 0.000 2.378 3 K HA 0.695 5.015 4.320 0.000 0.000 0.252 3 K C -1.278 175.370 176.600 0.082 0.000 0.931 3 K CA -0.601 55.717 56.287 0.051 0.000 0.794 3 K CB 2.251 34.763 32.500 0.021 0.000 1.181 3 K HN 0.471 nan 8.250 nan 0.000 0.425 4 L N 4.682 125.952 121.223 0.079 0.000 2.462 4 L HA 0.356 4.696 4.340 0.000 0.000 0.255 4 L C -1.053 175.849 176.870 0.053 0.000 1.076 4 L CA -0.491 54.389 54.840 0.067 0.000 0.920 4 L CB 0.763 42.870 42.059 0.080 0.000 1.214 4 L HN 0.432 nan 8.230 nan 0.000 0.472 5 L N 2.570 123.808 121.223 0.025 0.000 2.261 5 L HA 0.343 4.683 4.340 0.000 0.000 0.289 5 L C 0.195 177.092 176.870 0.044 0.000 1.059 5 L CA -0.386 54.475 54.840 0.035 0.000 0.816 5 L CB 1.140 43.208 42.059 0.015 0.000 1.191 5 L HN 0.515 nan 8.230 nan 0.000 0.431 6 E N 2.083 122.333 120.200 0.082 0.000 2.319 6 E HA 0.502 4.852 4.350 0.000 0.000 0.268 6 E C -0.280 176.382 176.600 0.103 0.000 1.050 6 E CA -0.143 56.335 56.400 0.130 0.000 0.878 6 E CB 1.572 31.390 29.700 0.197 0.000 1.066 6 E HN 0.655 nan 8.360 nan 0.000 0.406 7 S N -0.483 115.286 115.700 0.115 0.000 2.643 7 S HA 0.714 5.184 4.470 0.000 0.000 0.270 7 S C 0.473 175.111 174.600 0.062 0.000 1.166 7 S CA -0.417 57.826 58.200 0.071 0.000 0.815 7 S CB 1.474 64.704 63.200 0.049 0.000 1.139 7 S HN 0.933 nan 8.310 nan 0.000 0.472 8 G N -0.681 108.133 108.800 0.023 0.000 2.184 8 G HA2 0.092 4.052 3.960 0.000 0.000 0.206 8 G HA3 0.092 4.052 3.960 0.000 0.000 0.206 8 G C 0.675 175.552 174.900 -0.038 0.000 0.995 8 G CA 0.197 45.294 45.100 -0.005 0.000 0.651 8 G HN 1.514 nan 8.290 nan 0.000 0.511 9 G N -0.638 108.143 108.800 -0.032 0.000 2.588 9 G HA2 0.807 4.767 3.960 0.000 0.000 0.278 9 G HA3 0.807 4.767 3.960 0.000 0.000 0.278 9 G C 0.765 175.636 174.900 -0.049 0.000 1.307 9 G CA 1.065 46.135 45.100 -0.049 0.000 1.016 9 G HN 1.858 nan 8.290 nan 0.000 0.503 10 G N -1.879 106.891 108.800 -0.051 0.000 2.278 10 G HA2 0.258 4.218 3.960 0.000 0.000 0.265 10 G HA3 0.258 4.218 3.960 0.000 0.000 0.265 10 G C -1.222 173.647 174.900 -0.051 0.000 1.329 10 G CA -0.426 44.638 45.100 -0.060 0.000 1.017 10 G HN 0.988 nan 8.290 nan 0.000 0.472 11 L N 1.299 122.496 121.223 -0.043 0.000 2.331 11 L HA 0.697 5.037 4.340 0.000 0.000 0.278 11 L C 0.730 177.600 176.870 0.000 0.000 1.106 11 L CA 0.711 55.544 54.840 -0.012 0.000 0.824 11 L CB 0.902 42.973 42.059 0.020 0.000 1.142 11 L HN 1.402 nan 8.230 nan 0.000 0.443 12 A N 4.596 127.423 122.820 0.012 0.000 2.413 12 A HA 0.629 4.949 4.320 0.000 0.000 0.307 12 A C -0.989 176.611 177.584 0.027 0.000 1.087 12 A CA -0.656 51.384 52.037 0.005 0.000 0.750 12 A CB 1.265 20.252 19.000 -0.021 0.000 1.296 12 A HN 0.671 nan 8.150 nan 0.000 0.423 13 Q N 0.955 120.765 119.800 0.018 0.000 2.259 13 Q HA 0.378 4.718 4.340 0.000 0.000 0.246 13 Q C -2.339 173.669 176.000 0.012 0.000 0.920 13 Q CA -1.716 54.102 55.803 0.024 0.000 0.895 13 Q CB 0.862 29.610 28.738 0.017 0.000 1.220 13 Q HN 0.428 nan 8.270 nan 0.000 0.439 14 P HA -0.050 nan 4.420 nan 0.000 0.265 14 P C 0.411 177.706 177.300 -0.008 0.000 1.193 14 P CA 1.023 64.128 63.100 0.008 0.000 0.765 14 P CB 0.515 32.224 31.700 0.015 0.000 0.823 15 G N 1.719 110.507 108.800 -0.020 0.000 2.320 15 G HA2 -0.187 3.773 3.960 0.000 0.000 0.242 15 G HA3 -0.187 3.773 3.960 0.000 0.000 0.242 15 G C 0.677 175.551 174.900 -0.042 0.000 1.033 15 G CA -0.039 45.042 45.100 -0.032 0.000 0.620 15 G HN 0.897 nan 8.290 nan 0.000 0.517 16 G N 0.140 108.918 108.800 -0.037 0.000 2.616 16 G HA2 0.645 4.605 3.960 0.000 0.000 0.268 16 G HA3 0.645 4.605 3.960 0.000 0.000 0.268 16 G C 0.438 175.300 174.900 -0.064 0.000 1.213 16 G CA 1.135 46.209 45.100 -0.044 0.000 0.926 16 G HN 1.668 nan 8.290 nan 0.000 0.523 17 S N -1.482 114.177 115.700 -0.068 0.000 2.704 17 S HA 0.823 5.293 4.470 0.000 0.000 0.305 17 S C -0.996 173.551 174.600 -0.088 0.000 1.107 17 S CA -0.760 57.387 58.200 -0.088 0.000 0.993 17 S CB 1.981 65.128 63.200 -0.088 0.000 1.110 17 S HN 0.865 nan 8.310 nan 0.000 0.534 18 L N 0.327 121.485 121.223 -0.109 0.000 2.591 18 L HA 0.582 4.922 4.340 0.000 0.000 0.257 18 L C -1.425 175.366 176.870 -0.132 0.000 0.935 18 L CA -0.300 54.471 54.840 -0.115 0.000 0.873 18 L CB 2.215 44.193 42.059 -0.135 0.000 1.397 18 L HN 0.983 nan 8.230 nan 0.000 0.414 19 K N 4.689 125.024 120.400 -0.108 0.000 2.425 19 K HA 0.658 4.978 4.320 0.000 0.000 0.259 19 K C -1.484 175.071 176.600 -0.075 0.000 0.978 19 K CA -0.508 55.723 56.287 -0.093 0.000 0.883 19 K CB 0.804 33.265 32.500 -0.066 0.000 1.110 19 K HN 0.651 nan 8.250 nan 0.000 0.436 20 L N 2.708 123.848 121.223 -0.137 0.000 2.399 20 L HA 0.445 4.785 4.340 0.000 0.000 0.266 20 L C 0.240 177.186 176.870 0.127 0.000 1.114 20 L CA -0.541 54.245 54.840 -0.089 0.000 0.804 20 L CB 1.555 43.420 42.059 -0.323 0.000 1.146 20 L HN 0.770 nan 8.230 nan 0.000 0.451 21 S N 0.517 116.365 115.700 0.247 0.000 2.618 21 S HA 0.665 5.135 4.470 0.000 0.000 0.277 21 S C -1.150 173.597 174.600 0.246 0.000 1.138 21 S CA -0.844 57.546 58.200 0.316 0.000 0.844 21 S CB 2.051 65.459 63.200 0.346 0.000 1.127 21 S HN 0.768 nan 8.310 nan 0.000 0.474 22 c N 1.809 120.449 118.600 0.066 0.000 2.716 22 c HA 0.825 5.395 4.570 0.000 0.000 0.366 22 c C -0.300 173.700 174.090 -0.150 0.000 1.073 22 c CA 0.264 56.587 56.329 -0.009 0.000 1.260 22 c CB 0.024 42.487 42.510 -0.079 0.000 1.755 22 c HN 1.377 nan 8.230 nan 0.000 0.475 23 A N 4.343 127.089 122.820 -0.124 0.000 2.304 23 A HA 0.926 5.246 4.320 0.000 0.000 0.323 23 A C -0.074 177.398 177.584 -0.187 0.000 1.195 23 A CA 0.139 52.056 52.037 -0.200 0.000 0.826 23 A CB 1.075 19.993 19.000 -0.136 0.000 1.184 23 A HN 2.007 nan 8.150 nan 0.000 0.496 24 A N 1.766 124.396 122.820 -0.317 0.000 2.355 24 A HA 0.900 5.220 4.320 0.000 0.000 0.324 24 A C 0.071 177.461 177.584 -0.324 0.000 1.117 24 A CA 0.106 51.995 52.037 -0.246 0.000 0.785 24 A CB 1.120 19.993 19.000 -0.212 0.000 1.254 24 A HN 2.150 nan 8.150 nan 0.000 0.453 25 S N -0.222 115.347 115.700 -0.218 0.000 2.638 25 S HA 0.749 5.219 4.470 0.000 0.000 0.274 25 S C 0.438 174.971 174.600 -0.112 0.000 1.157 25 S CA 0.157 58.225 58.200 -0.220 0.000 0.826 25 S CB 1.098 64.222 63.200 -0.127 0.000 1.139 25 S HN 2.650 nan 8.310 nan 0.000 0.474 26 G N 0.011 108.756 108.800 -0.091 0.000 2.176 26 G HA2 -0.070 3.890 3.960 0.000 0.000 0.253 26 G HA3 -0.070 3.890 3.960 0.000 0.000 0.253 26 G C -0.211 174.772 174.900 0.139 0.000 0.979 26 G CA 0.615 45.728 45.100 0.023 0.000 0.641 26 G HN 1.985 nan 8.290 nan 0.000 0.530 27 F N -2.134 117.776 119.950 -0.066 0.000 2.741 27 F HA 0.707 5.234 4.527 -0.000 0.000 0.313 27 F C -0.785 175.067 175.800 0.087 0.000 1.153 27 F CA -1.842 56.144 58.000 -0.024 0.000 0.931 27 F CB 0.697 39.594 39.000 -0.170 0.000 1.335 27 F HN -0.098 nan 8.300 nan 0.000 0.460 28 D N 1.855 122.437 120.400 0.303 0.000 2.545 28 D HA 0.064 4.704 4.640 0.000 0.000 0.227 28 D C 0.934 177.424 176.300 0.317 0.000 1.150 28 D CA -0.078 54.052 54.000 0.216 0.000 1.046 28 D CB -0.478 40.450 40.800 0.212 0.000 1.098 28 D HN 0.556 nan 8.370 nan 0.000 0.502 29 F N 3.047 122.897 119.950 -0.168 0.000 2.115 29 F HA -0.259 4.268 4.527 0.000 0.000 0.300 29 F C 1.998 177.851 175.800 0.088 0.000 1.092 29 F CA 1.556 59.484 58.000 -0.120 0.000 1.245 29 F CB 0.154 38.931 39.000 -0.371 0.000 0.995 29 F HN 0.251 nan 8.300 nan 0.000 0.481 30 R N -0.176 120.412 120.500 0.146 0.000 2.154 30 R HA -0.201 4.139 4.340 0.000 0.000 0.248 30 R C 2.130 178.393 176.300 -0.061 0.000 1.155 30 R CA 1.838 57.956 56.100 0.031 0.000 0.979 30 R CB -0.352 29.977 30.300 0.050 0.000 0.869 30 R HN 0.376 nan 8.270 nan 0.000 0.452 31 R N -1.369 119.126 120.500 -0.008 0.000 2.280 31 R HA 0.080 4.420 4.340 0.000 0.000 0.195 31 R C -0.153 176.030 176.300 -0.194 0.000 0.935 31 R CA 0.224 56.247 56.100 -0.127 0.000 1.033 31 R CB 0.411 30.594 30.300 -0.196 0.000 0.964 31 R HN 0.116 nan 8.270 nan 0.000 0.489 32 Y N -0.956 119.291 120.300 -0.088 0.000 2.387 32 Y HA 0.181 4.731 4.550 -0.000 0.000 0.336 32 Y C -0.078 175.750 175.900 -0.119 0.000 1.067 32 Y CA -1.282 56.803 58.100 -0.024 0.000 1.114 32 Y CB 0.817 39.309 38.460 0.052 0.000 1.208 32 Y HN -0.102 nan 8.280 nan 0.000 0.458 33 W N 3.878 125.135 121.300 -0.073 0.000 2.170 33 W HA 0.366 5.026 4.660 -0.000 0.000 0.336 33 W C -0.456 176.008 176.519 -0.092 0.000 1.283 33 W CA -0.298 56.965 57.345 -0.138 0.000 1.224 33 W CB 0.346 29.706 29.460 -0.166 0.000 1.132 33 W HN 0.142 nan 8.180 nan 0.000 0.571 34 M N 1.955 121.591 119.600 0.059 0.000 2.591 34 M HA 0.479 4.959 4.480 0.000 0.000 0.306 34 M C -0.474 175.803 176.300 -0.038 0.000 1.190 34 M CA -0.806 54.465 55.300 -0.049 0.000 0.889 34 M CB 1.859 34.370 32.600 -0.148 0.000 1.728 34 M HN 0.273 nan 8.290 nan 0.000 0.458 35 T N 0.457 114.913 114.554 -0.163 0.000 2.909 35 T HA 0.590 4.940 4.350 0.000 0.000 0.299 35 T C -1.583 172.909 174.700 -0.347 0.000 1.073 35 T CA -0.502 61.513 62.100 -0.141 0.000 0.999 35 T CB 1.372 70.235 68.868 -0.008 0.000 1.098 35 T HN 0.550 nan 8.240 nan 0.000 0.477 36 W N 1.449 122.634 121.300 -0.191 0.000 2.573 36 W HA 0.695 5.355 4.660 -0.000 0.000 0.326 36 W C -0.775 175.632 176.519 -0.186 0.000 1.049 36 W CA -0.523 56.736 57.345 -0.143 0.000 1.220 36 W CB 1.453 30.845 29.460 -0.114 0.000 1.373 36 W HN 0.369 nan 8.180 nan 0.000 0.507 37 V N 3.773 123.818 119.914 0.218 0.000 2.876 37 V HA 0.641 4.761 4.120 0.000 0.000 0.312 37 V C -0.338 175.925 176.094 0.282 0.000 1.085 37 V CA -1.367 61.063 62.300 0.216 0.000 0.945 37 V CB 2.034 34.010 31.823 0.256 0.000 1.017 37 V HN 0.599 nan 8.190 nan 0.000 0.428 38 R N 2.534 123.102 120.500 0.114 0.000 2.837 38 R HA 0.815 5.155 4.340 0.000 0.000 0.271 38 R C -1.238 175.083 176.300 0.034 0.000 0.993 38 R CA -0.908 55.107 56.100 -0.141 0.000 0.931 38 R CB 2.409 32.282 30.300 -0.712 0.000 1.206 38 R HN 0.654 nan 8.270 nan 0.000 0.474 39 Q N 1.862 121.656 119.800 -0.011 0.000 2.350 39 Q HA 0.439 4.779 4.340 0.000 0.000 0.255 39 Q C -1.265 174.745 176.000 0.017 0.000 0.951 39 Q CA -0.548 55.309 55.803 0.090 0.000 0.751 39 Q CB 2.130 31.026 28.738 0.263 0.000 1.296 39 Q HN 0.857 nan 8.270 nan 0.000 0.453 40 A N 4.579 127.412 122.820 0.022 0.000 2.406 40 A HA 0.450 4.770 4.320 0.000 0.000 0.243 40 A C -2.276 175.344 177.584 0.061 0.000 1.082 40 A CA -0.916 51.145 52.037 0.040 0.000 0.786 40 A CB -0.237 18.797 19.000 0.056 0.000 1.029 40 A HN 0.563 nan 8.150 nan 0.000 0.495 41 P HA 0.238 nan 4.420 nan 0.000 0.263 41 P C 0.874 178.222 177.300 0.079 0.000 1.195 41 P CA 1.792 64.939 63.100 0.079 0.000 0.762 41 P CB 0.429 32.188 31.700 0.098 0.000 0.799 42 G N 1.856 110.701 108.800 0.075 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 0.160 175.095 174.900 0.059 0.000 0.997 42 G CA 0.306 45.446 45.100 0.067 0.000 0.708 42 G HN 0.544 nan 8.290 nan 0.000 0.520 43 K N -0.969 119.468 120.400 0.062 0.000 2.261 43 K HA 0.664 4.984 4.320 0.000 0.000 0.242 43 K C 1.002 177.638 176.600 0.059 0.000 1.083 43 K CA -0.497 55.825 56.287 0.058 0.000 0.880 43 K CB 1.273 33.809 32.500 0.061 0.000 1.353 43 K HN 0.221 nan 8.250 nan 0.000 0.486 44 G N 0.300 109.135 108.800 0.058 0.000 2.563 44 G HA2 0.387 4.347 3.960 0.000 0.000 0.283 44 G HA3 0.387 4.347 3.960 0.000 0.000 0.283 44 G C -0.438 174.513 174.900 0.085 0.000 1.309 44 G CA -0.721 44.414 45.100 0.059 0.000 1.022 44 G HN 0.309 nan 8.290 nan 0.000 0.501 45 L N -0.411 120.870 121.223 0.096 0.000 2.395 45 L HA 0.434 4.774 4.340 0.000 0.000 0.269 45 L C 0.277 177.242 176.870 0.157 0.000 1.133 45 L CA -0.143 54.788 54.840 0.151 0.000 0.812 45 L CB 1.301 43.465 42.059 0.175 0.000 1.125 45 L HN 0.544 nan 8.230 nan 0.000 0.452 46 E N 1.636 121.942 120.200 0.175 0.000 2.265 46 E HA 0.130 4.480 4.350 0.000 0.000 0.262 46 E C -1.573 175.155 176.600 0.214 0.000 0.889 46 E CA -0.746 55.758 56.400 0.173 0.000 0.789 46 E CB 1.135 30.902 29.700 0.111 0.000 1.221 46 E HN 0.441 nan 8.360 nan 0.000 0.414 47 W N 6.519 127.858 121.300 0.065 0.000 2.308 47 W HA 0.165 4.825 4.660 -0.000 0.000 0.324 47 W C -0.036 176.491 176.519 0.015 0.000 1.387 47 W CA 0.164 57.540 57.345 0.050 0.000 1.250 47 W CB 0.448 29.938 29.460 0.050 0.000 1.257 47 W HN 0.674 nan 8.180 nan 0.000 0.554 48 I N 4.269 124.523 120.570 -0.527 0.000 2.685 48 I HA 0.363 4.533 4.170 0.000 0.000 0.251 48 I C 1.446 176.984 176.117 -0.964 0.000 1.102 48 I CA 0.862 61.774 61.300 -0.648 0.000 1.442 48 I CB -0.376 37.268 38.000 -0.593 0.000 1.194 48 I HN 0.541 nan 8.210 nan 0.000 0.448 49 G N 0.608 108.610 108.800 -1.331 0.000 2.342 49 G HA2 0.434 4.394 3.960 0.000 0.000 0.297 49 G HA3 0.434 4.394 3.960 0.000 0.000 0.297 49 G C -1.935 172.578 174.900 -0.645 0.000 1.313 49 G CA -0.569 43.762 45.100 -1.282 0.000 0.830 49 G HN 0.221 nan 8.290 nan 0.000 0.506 50 E N -1.159 118.893 120.200 -0.246 0.000 2.390 50 E HA 0.771 5.121 4.350 0.000 0.000 0.277 50 E C -1.090 175.521 176.600 0.019 0.000 0.939 50 E CA -0.949 55.508 56.400 0.094 0.000 0.769 50 E CB 2.783 32.781 29.700 0.496 0.000 1.251 50 E HN 0.684 nan 8.360 nan 0.000 0.450 51 I N 0.705 121.268 120.570 -0.011 0.000 3.660 51 I HA 0.408 4.578 4.170 0.000 0.000 0.287 51 I C -2.147 173.674 176.117 -0.493 0.000 1.142 51 I CA -2.605 58.578 61.300 -0.196 0.000 1.121 51 I CB 2.462 40.386 38.000 -0.128 0.000 1.373 51 I HN 0.376 nan 8.210 nan 0.000 0.473 52 P HA -0.021 nan 4.420 nan 0.000 0.216 52 P C -0.154 176.984 177.300 -0.271 0.000 1.156 52 P CA 1.122 63.982 63.100 -0.400 0.000 0.855 52 P CB -0.042 31.471 31.700 -0.313 0.000 0.786 53 D N -2.054 118.189 120.400 -0.261 0.000 2.336 53 D HA 0.065 4.705 4.640 0.000 0.000 0.228 53 D C -0.122 176.096 176.300 -0.137 0.000 1.120 53 D CA -0.209 53.697 54.000 -0.157 0.000 0.839 53 D CB -0.891 39.836 40.800 -0.122 0.000 0.932 53 D HN -0.177 nan 8.370 nan 0.000 0.509 54 S N -0.713 114.878 115.700 -0.182 0.000 3.587 54 S HA -0.249 4.221 4.470 0.000 0.000 0.337 54 S C 1.037 175.579 174.600 -0.096 0.000 1.119 54 S CA 0.844 58.969 58.200 -0.124 0.000 0.976 54 S CB -1.453 61.720 63.200 -0.044 0.000 0.922 54 S HN 0.583 nan 8.310 nan 0.000 0.503 55 R N -0.235 120.185 120.500 -0.133 0.000 2.316 55 R HA 0.133 4.473 4.340 0.000 0.000 0.201 55 R C -0.003 176.257 176.300 -0.067 0.000 0.888 55 R CA 0.503 56.556 56.100 -0.078 0.000 1.041 55 R CB 0.502 30.760 30.300 -0.070 0.000 1.115 55 R HN 0.282 nan 8.270 nan 0.000 0.559 56 T N 1.963 116.433 114.554 -0.140 0.000 2.788 56 T HA 0.490 4.840 4.350 0.000 0.000 0.296 56 T C -0.345 174.284 174.700 -0.119 0.000 1.009 56 T CA -0.295 61.758 62.100 -0.079 0.000 0.949 56 T CB 1.195 70.041 68.868 -0.036 0.000 0.946 56 T HN 0.021 nan 8.240 nan 0.000 0.453 57 I N 4.063 124.609 120.570 -0.040 0.000 2.448 57 I HA 0.339 4.509 4.170 0.000 0.000 0.281 57 I C -0.352 175.688 176.117 -0.129 0.000 1.027 57 I CA -0.898 60.327 61.300 -0.124 0.000 1.111 57 I CB 1.122 39.058 38.000 -0.107 0.000 1.236 57 I HN 0.421 nan 8.210 nan 0.000 0.452 58 N N 5.522 124.174 118.700 -0.079 0.000 2.473 58 N HA 0.497 5.237 4.740 0.000 0.000 0.291 58 N C -1.197 174.202 175.510 -0.185 0.000 1.083 58 N CA -0.301 52.788 53.050 0.065 0.000 0.951 58 N CB 1.968 40.664 38.487 0.348 0.000 1.164 58 N HN 0.334 nan 8.380 nan 0.000 0.480 59 Y N 0.037 120.434 120.300 0.160 0.000 2.570 59 Y HA 0.350 4.900 4.550 -0.000 0.000 0.345 59 Y C 0.692 176.696 175.900 0.173 0.000 1.014 59 Y CA -0.957 57.150 58.100 0.013 0.000 1.063 59 Y CB 1.468 39.967 38.460 0.065 0.000 1.272 59 Y HN 0.321 nan 8.280 nan 0.000 0.477 60 M N 4.490 124.238 119.600 0.247 0.000 2.246 60 M HA 0.228 4.708 4.480 0.000 0.000 0.350 60 M C -2.264 174.209 176.300 0.287 0.000 1.406 60 M CA -1.297 54.207 55.300 0.340 0.000 1.089 60 M CB 0.618 33.363 32.600 0.242 0.000 1.782 60 M HN 0.293 nan 8.290 nan 0.000 0.457 61 P HA -0.011 nan 4.420 nan 0.000 0.248 61 P C -0.770 176.628 177.300 0.164 0.000 1.550 61 P CA 0.049 63.261 63.100 0.186 0.000 1.252 61 P CB -0.509 31.283 31.700 0.154 0.000 1.869 62 S N 2.267 118.073 115.700 0.177 0.000 2.590 62 S HA 0.462 4.932 4.470 0.000 0.000 0.282 62 S C 0.179 174.819 174.600 0.067 0.000 1.136 62 S CA -0.797 57.501 58.200 0.162 0.000 1.030 62 S CB 0.210 63.590 63.200 0.300 0.000 1.195 62 S HN 0.087 nan 8.310 nan 0.000 0.506 63 L N 0.976 122.205 121.223 0.010 0.000 2.399 63 L HA 0.400 4.740 4.340 0.000 0.000 0.266 63 L C 0.455 177.278 176.870 -0.078 0.000 1.114 63 L CA -0.708 54.111 54.840 -0.034 0.000 0.804 63 L CB 0.523 42.551 42.059 -0.053 0.000 1.146 63 L HN 0.617 nan 8.230 nan 0.000 0.451 64 K N 1.425 121.783 120.400 -0.070 0.000 2.511 64 K HA -0.045 4.275 4.320 0.000 0.000 0.280 64 K C -0.058 176.462 176.600 -0.133 0.000 1.008 64 K CA 0.534 56.765 56.287 -0.093 0.000 1.050 64 K CB 0.027 32.491 32.500 -0.061 0.000 0.889 64 K HN 0.594 nan 8.250 nan 0.000 0.484 65 D N 0.637 120.931 120.400 -0.177 0.000 3.018 65 D HA -0.264 4.376 4.640 0.000 0.000 0.224 65 D C 0.846 177.019 176.300 -0.211 0.000 1.185 65 D CA 1.507 55.400 54.000 -0.179 0.000 0.858 65 D CB -0.436 40.293 40.800 -0.118 0.000 1.112 65 D HN 0.634 nan 8.370 nan 0.000 0.415 66 K N -0.432 119.803 120.400 -0.275 0.000 1.991 66 K HA -0.118 4.202 4.320 0.000 0.000 0.212 66 K C 0.295 176.556 176.600 -0.565 0.000 1.049 66 K CA 1.099 57.114 56.287 -0.454 0.000 0.932 66 K CB 0.056 32.206 32.500 -0.582 0.000 0.717 66 K HN 0.174 nan 8.250 nan 0.000 0.441 67 F N 0.738 120.596 119.950 -0.153 0.000 2.404 67 F HA 0.416 4.943 4.527 -0.000 0.000 0.339 67 F C -0.076 175.634 175.800 -0.150 0.000 1.105 67 F CA -0.806 57.121 58.000 -0.122 0.000 1.087 67 F CB 1.123 40.108 39.000 -0.025 0.000 1.143 67 F HN -0.103 nan 8.300 nan 0.000 0.491 68 I N 4.558 125.216 120.570 0.145 0.000 2.447 68 I HA 0.382 4.552 4.170 0.000 0.000 0.287 68 I C -0.719 175.545 176.117 0.245 0.000 1.023 68 I CA -0.443 60.969 61.300 0.186 0.000 1.083 68 I CB 1.703 39.747 38.000 0.074 0.000 1.245 68 I HN 0.435 nan 8.210 nan 0.000 0.434 69 I N 5.697 126.487 120.570 0.366 0.000 2.359 69 I HA 0.441 4.611 4.170 0.000 0.000 0.294 69 I C 0.229 176.481 176.117 0.225 0.000 0.987 69 I CA 0.025 61.478 61.300 0.255 0.000 1.225 69 I CB 1.707 39.812 38.000 0.174 0.000 1.366 69 I HN 0.670 nan 8.210 nan 0.000 0.466 70 S N 6.305 122.168 115.700 0.271 0.000 2.685 70 S HA 0.839 5.309 4.470 0.000 0.000 0.282 70 S C -0.851 173.945 174.600 0.326 0.000 1.159 70 S CA -1.054 57.297 58.200 0.252 0.000 0.833 70 S CB 2.605 65.943 63.200 0.231 0.000 1.151 70 S HN 0.774 nan 8.310 nan 0.000 0.485 71 R N -0.246 120.424 120.500 0.282 0.000 2.739 71 R HA 0.698 5.038 4.340 0.000 0.000 0.271 71 R C -2.317 174.156 176.300 0.287 0.000 1.010 71 R CA -0.706 55.554 56.100 0.267 0.000 0.897 71 R CB 1.461 31.873 30.300 0.187 0.000 1.236 71 R HN 0.580 nan 8.270 nan 0.000 0.466 72 D N 0.999 121.565 120.400 0.276 0.000 2.420 72 D HA 0.232 4.872 4.640 0.000 0.000 0.255 72 D C -0.353 176.039 176.300 0.152 0.000 1.185 72 D CA -0.553 53.580 54.000 0.220 0.000 0.904 72 D CB 1.159 42.133 40.800 0.290 0.000 1.102 72 D HN 0.531 nan 8.370 nan 0.000 0.534 73 N N 1.971 120.784 118.700 0.188 0.000 2.289 73 N HA -0.100 4.640 4.740 0.000 0.000 0.184 73 N C 1.578 177.139 175.510 0.085 0.000 1.016 73 N CA 1.033 54.221 53.050 0.230 0.000 0.872 73 N CB 0.053 38.643 38.487 0.173 0.000 0.973 73 N HN 0.525 nan 8.380 nan 0.000 0.433 74 A N 0.508 123.352 122.820 0.041 0.000 2.014 74 A HA -0.024 4.296 4.320 0.000 0.000 0.218 74 A C 1.752 179.309 177.584 -0.045 0.000 1.163 74 A CA 1.080 53.118 52.037 0.001 0.000 0.652 74 A CB -0.026 18.980 19.000 0.010 0.000 0.808 74 A HN 0.168 nan 8.150 nan 0.000 0.449 75 K N -0.209 120.151 120.400 -0.067 0.000 2.399 75 K HA 0.094 4.414 4.320 0.000 0.000 0.204 75 K C -0.438 175.979 176.600 -0.304 0.000 1.023 75 K CA -0.225 55.988 56.287 -0.122 0.000 1.127 75 K CB 0.244 32.721 32.500 -0.039 0.000 0.856 75 K HN 0.344 nan 8.250 nan 0.000 0.514 76 N N 1.642 120.070 118.700 -0.452 0.000 2.707 76 N HA -0.156 4.584 4.740 0.000 0.000 0.253 76 N C -1.182 173.469 175.510 -1.433 0.000 0.998 76 N CA 0.978 53.354 53.050 -1.123 0.000 0.751 76 N CB -1.008 37.010 38.487 -0.782 0.000 0.920 76 N HN 0.067 nan 8.380 nan 0.000 0.539 77 S N -0.043 115.080 115.700 -0.962 0.000 2.548 77 S HA 0.699 5.169 4.470 0.000 0.000 0.286 77 S C -0.373 173.951 174.600 -0.461 0.000 1.098 77 S CA -0.775 57.031 58.200 -0.656 0.000 0.930 77 S CB 2.746 65.653 63.200 -0.488 0.000 1.070 77 S HN 0.290 nan 8.310 nan 0.000 0.480 78 L N 2.767 123.738 121.223 -0.420 0.000 2.346 78 L HA 0.744 5.084 4.340 0.000 0.000 0.274 78 L C -2.013 174.710 176.870 -0.245 0.000 1.007 78 L CA -0.309 54.429 54.840 -0.169 0.000 0.818 78 L CB 1.004 43.062 42.059 -0.001 0.000 1.284 78 L HN 0.663 nan 8.230 nan 0.000 0.424 79 Y N 4.415 124.977 120.300 0.436 0.000 2.512 79 Y HA 0.709 5.259 4.550 -0.000 0.000 0.348 79 Y C -0.988 175.042 175.900 0.216 0.000 0.990 79 Y CA -0.929 57.366 58.100 0.325 0.000 1.033 79 Y CB 2.018 40.566 38.460 0.146 0.000 1.259 79 Y HN 0.505 nan 8.280 nan 0.000 0.461 80 L N 2.797 123.998 121.223 -0.037 0.000 2.404 80 L HA 0.519 4.859 4.340 0.000 0.000 0.272 80 L C -0.991 175.728 176.870 -0.253 0.000 0.980 80 L CA -0.442 54.122 54.840 -0.459 0.000 0.836 80 L CB 1.702 42.850 42.059 -1.519 0.000 1.238 80 L HN 0.747 nan 8.230 nan 0.000 0.408 81 Q N 3.711 123.452 119.800 -0.098 0.000 2.214 81 Q HA 0.858 5.198 4.340 0.000 0.000 0.251 81 Q C -1.684 174.260 176.000 -0.094 0.000 0.936 81 Q CA -0.639 55.110 55.803 -0.090 0.000 0.894 81 Q CB 1.543 30.250 28.738 -0.053 0.000 1.252 81 Q HN 0.765 nan 8.270 nan 0.000 0.448 82 L N 2.036 123.208 121.223 -0.085 0.000 2.666 82 L HA 0.492 4.832 4.340 0.000 0.000 0.259 82 L C -1.107 175.748 176.870 -0.024 0.000 0.919 82 L CA -0.508 54.295 54.840 -0.060 0.000 0.927 82 L CB 2.121 44.151 42.059 -0.049 0.000 1.423 82 L HN 0.649 nan 8.230 nan 0.000 0.426 83 R N 0.064 120.562 120.500 -0.003 0.000 2.912 83 R HA 0.415 4.755 4.340 0.000 0.000 0.262 83 R C 0.905 177.236 176.300 0.051 0.000 1.057 83 R CA -0.216 55.897 56.100 0.021 0.000 0.981 83 R CB 1.952 32.263 30.300 0.018 0.000 1.201 83 R HN 0.722 nan 8.270 nan 0.000 0.484 84 S N 0.184 115.920 115.700 0.060 0.000 2.400 84 S HA -0.180 4.290 4.470 0.000 0.000 0.232 84 S C 1.161 175.816 174.600 0.092 0.000 1.025 84 S CA 1.480 59.729 58.200 0.082 0.000 0.993 84 S CB -0.153 63.095 63.200 0.080 0.000 0.808 84 S HN 0.638 nan 8.310 nan 0.000 0.478 85 E N 1.066 121.315 120.200 0.083 0.000 2.265 85 E HA -0.117 4.233 4.350 0.000 0.000 0.196 85 E C 1.124 177.799 176.600 0.124 0.000 0.996 85 E CA 1.178 57.634 56.400 0.094 0.000 0.832 85 E CB -0.151 29.599 29.700 0.084 0.000 0.756 85 E HN 0.662 nan 8.360 nan 0.000 0.491 86 D N 0.439 120.921 120.400 0.137 0.000 2.355 86 D HA -0.001 4.639 4.640 0.000 0.000 0.218 86 D C 0.065 176.519 176.300 0.257 0.000 1.004 86 D CA 0.308 54.439 54.000 0.217 0.000 0.880 86 D CB 0.176 41.080 40.800 0.173 0.000 0.911 86 D HN -0.074 nan 8.370 nan 0.000 0.528 87 S N 0.716 116.521 115.700 0.175 0.000 2.515 87 S HA 0.411 4.881 4.470 0.000 0.000 0.285 87 S C 0.321 175.007 174.600 0.144 0.000 1.265 87 S CA -0.254 58.045 58.200 0.165 0.000 1.079 87 S CB 0.937 64.213 63.200 0.127 0.000 0.877 87 S HN 0.353 nan 8.310 nan 0.000 0.493 88 A N 3.309 126.228 122.820 0.165 0.000 2.515 88 A HA 0.576 4.896 4.320 0.000 0.000 0.292 88 A C -1.578 176.014 177.584 0.012 0.000 1.065 88 A CA -0.852 51.192 52.037 0.011 0.000 0.641 88 A CB 0.579 19.449 19.000 -0.218 0.000 1.306 88 A HN 0.610 nan 8.150 nan 0.000 0.441 89 L N 1.045 122.191 121.223 -0.128 0.000 2.290 89 L HA 0.454 4.794 4.340 0.000 0.000 0.284 89 L C -1.325 175.262 176.870 -0.472 0.000 1.078 89 L CA -0.256 54.446 54.840 -0.231 0.000 0.815 89 L CB 0.697 42.566 42.059 -0.315 0.000 1.162 89 L HN 0.683 nan 8.230 nan 0.000 0.435 90 Y N 2.955 123.092 120.300 -0.273 0.000 2.331 90 Y HA 0.380 4.930 4.550 -0.000 0.000 0.338 90 Y C -0.652 175.230 175.900 -0.031 0.000 0.976 90 Y CA -0.486 57.575 58.100 -0.066 0.000 1.137 90 Y CB 0.943 39.438 38.460 0.058 0.000 1.172 90 Y HN 0.298 nan 8.280 nan 0.000 0.478 91 Y N 1.517 122.061 120.300 0.406 0.000 2.341 91 Y HA 0.371 4.921 4.550 -0.000 0.000 0.337 91 Y C 0.105 176.029 175.900 0.041 0.000 1.014 91 Y CA -1.107 57.159 58.100 0.275 0.000 1.111 91 Y CB 1.144 39.802 38.460 0.331 0.000 1.194 91 Y HN 0.565 nan 8.280 nan 0.000 0.462 92 c N 5.018 123.582 118.600 -0.060 0.000 2.566 92 c HA 0.653 5.223 4.570 0.000 0.000 0.393 92 c C -0.194 173.684 174.090 -0.352 0.000 1.309 92 c CA -0.296 55.705 56.329 -0.548 0.000 1.801 92 c CB -1.731 40.526 42.510 -0.422 0.000 2.493 92 c HN 0.622 nan 8.230 nan 0.000 0.575 93 V N 7.363 126.979 119.914 -0.497 0.000 2.638 93 V HA 0.480 4.600 4.120 0.000 0.000 0.306 93 V C -0.119 175.747 176.094 -0.381 0.000 1.052 93 V CA -0.738 61.217 62.300 -0.576 0.000 0.885 93 V CB 1.798 33.001 31.823 -1.034 0.000 0.999 93 V HN 0.859 nan 8.190 nan 0.000 0.424 94 R N 3.850 124.175 120.500 -0.293 0.000 2.308 94 R HA 0.609 4.949 4.340 0.000 0.000 0.305 94 R C -1.062 175.169 176.300 -0.116 0.000 1.053 94 R CA -0.364 55.616 56.100 -0.200 0.000 0.957 94 R CB 1.053 31.142 30.300 -0.351 0.000 1.022 94 R HN 0.615 nan 8.270 nan 0.000 0.461 95 L N 3.994 125.231 121.223 0.024 0.000 2.265 95 L HA 0.347 4.687 4.340 0.000 0.000 0.289 95 L C -1.189 175.822 176.870 0.234 0.000 1.033 95 L CA -0.247 54.663 54.840 0.116 0.000 0.814 95 L CB 1.403 43.581 42.059 0.198 0.000 1.203 95 L HN 0.768 nan 8.230 nan 0.000 0.423 96 D N 3.936 124.448 120.400 0.187 0.000 2.313 96 D HA 0.243 4.883 4.640 0.000 0.000 0.239 96 D C -0.686 175.729 176.300 0.192 0.000 1.142 96 D CA -0.025 54.131 54.000 0.261 0.000 0.847 96 D CB 0.464 41.392 40.800 0.213 0.000 1.082 96 D HN 0.294 nan 8.370 nan 0.000 0.480 97 F N 2.272 122.203 119.950 -0.032 0.000 2.370 97 F HA 0.434 4.961 4.527 -0.000 0.000 0.319 97 F C 0.352 176.100 175.800 -0.086 0.000 1.129 97 F CA -0.320 57.596 58.000 -0.139 0.000 1.109 97 F CB 1.267 40.141 39.000 -0.209 0.000 1.262 97 F HN 0.273 nan 8.300 nan 0.000 0.534 98 D N 1.587 121.923 120.400 -0.106 0.000 2.484 98 D HA 0.030 4.670 4.640 0.000 0.000 0.223 98 D C -1.097 175.127 176.300 -0.126 0.000 1.350 98 D CA -0.070 53.895 54.000 -0.057 0.000 0.940 98 D CB 0.500 41.273 40.800 -0.046 0.000 1.525 98 D HN 0.176 nan 8.370 nan 0.000 0.504 99 V N 4.062 123.932 119.914 -0.074 0.000 2.000 99 V HA 0.019 4.139 4.120 0.000 0.000 0.257 99 V C 0.782 176.835 176.094 -0.069 0.000 1.801 99 V CA 0.762 63.006 62.300 -0.093 0.000 1.713 99 V CB -0.975 30.846 31.823 -0.003 0.000 1.531 99 V HN 0.381 nan 8.190 nan 0.000 0.493 100 L N 2.455 123.706 121.223 0.046 0.000 2.335 100 L HA 0.372 4.712 4.340 0.000 0.000 0.268 100 L C 0.952 177.910 176.870 0.146 0.000 1.037 100 L CA -0.463 54.403 54.840 0.045 0.000 0.895 100 L CB 1.159 43.274 42.059 0.093 0.000 1.266 100 L HN 0.397 nan 8.230 nan 0.000 0.439 101 D N 0.938 121.345 120.400 0.011 0.000 2.259 101 D HA -0.078 4.562 4.640 0.000 0.000 0.216 101 D C 0.118 176.293 176.300 -0.209 0.000 0.961 101 D CA 0.834 54.780 54.000 -0.090 0.000 0.878 101 D CB 0.075 40.776 40.800 -0.165 0.000 1.009 101 D HN 0.166 nan 8.370 nan 0.000 0.490 102 Y N -0.876 119.417 120.300 -0.011 0.000 2.352 102 Y HA 0.449 4.999 4.550 0.000 0.000 0.339 102 Y C -0.705 175.220 175.900 0.042 0.000 0.992 102 Y CA -1.059 57.058 58.100 0.029 0.000 1.100 102 Y CB 1.385 39.749 38.460 -0.160 0.000 1.192 102 Y HN -0.169 nan 8.280 nan 0.000 0.458 103 W N 1.363 122.688 121.300 0.041 0.000 2.736 103 W HA 0.658 5.318 4.660 -0.000 0.000 0.335 103 W C 0.324 176.886 176.519 0.070 0.000 1.059 103 W CA -1.265 56.089 57.345 0.015 0.000 1.226 103 W CB 1.550 30.963 29.460 -0.078 0.000 1.416 103 W HN 0.685 nan 8.180 nan 0.000 0.505 104 G N 0.808 109.778 108.800 0.284 0.000 2.634 104 G HA2 0.107 4.067 3.960 0.000 0.000 0.255 104 G HA3 0.107 4.067 3.960 0.000 0.000 0.255 104 G C 0.350 175.465 174.900 0.358 0.000 1.205 104 G CA -0.377 44.874 45.100 0.251 0.000 0.884 104 G HN 0.625 nan 8.290 nan 0.000 0.549 105 Q N -0.412 119.550 119.800 0.270 0.000 2.297 105 Q HA 0.206 4.546 4.340 0.000 0.000 0.204 105 Q C 1.269 177.468 176.000 0.331 0.000 0.962 105 Q CA 0.791 56.762 55.803 0.279 0.000 0.879 105 Q CB 0.069 28.907 28.738 0.166 0.000 0.947 105 Q HN 1.015 nan 8.270 nan 0.000 0.462 106 G N 0.574 109.525 108.800 0.251 0.000 2.675 106 G HA2 -0.177 3.783 3.960 0.000 0.000 0.686 106 G HA3 -0.177 3.783 3.960 0.000 0.000 0.686 106 G C -0.725 174.204 174.900 0.049 0.000 1.215 106 G CA -0.272 44.855 45.100 0.045 0.000 0.777 106 G HN 0.072 nan 8.290 nan 0.000 0.638 107 T N -0.503 114.087 114.554 0.059 0.000 2.841 107 T HA 0.695 5.045 4.350 0.000 0.000 0.283 107 T C 0.363 175.102 174.700 0.064 0.000 1.000 107 T CA 0.561 62.700 62.100 0.065 0.000 0.977 107 T CB 1.621 70.541 68.868 0.086 0.000 0.979 107 T HN 1.468 nan 8.240 nan 0.000 0.446 108 S N 2.800 118.519 115.700 0.031 0.000 2.523 108 S HA 0.601 5.071 4.470 0.000 0.000 0.275 108 S C -0.571 174.053 174.600 0.039 0.000 1.281 108 S CA -0.533 57.688 58.200 0.035 0.000 1.050 108 S CB 0.243 63.438 63.200 -0.008 0.000 0.937 108 S HN 0.625 nan 8.310 nan 0.000 0.492 109 V N 4.938 124.910 119.914 0.097 0.000 2.487 109 V HA 0.475 4.595 4.120 0.000 0.000 0.298 109 V C -0.164 175.971 176.094 0.068 0.000 1.028 109 V CA -0.638 61.696 62.300 0.057 0.000 0.860 109 V CB 2.025 33.870 31.823 0.036 0.000 0.991 109 V HN 0.902 nan 8.190 nan 0.000 0.427 110 T N 4.171 118.736 114.554 0.018 0.000 2.812 110 T HA 0.534 4.884 4.350 0.000 0.000 0.282 110 T C -0.433 174.300 174.700 0.055 0.000 0.990 110 T CA -0.410 61.708 62.100 0.030 0.000 0.960 110 T CB 1.698 70.533 68.868 -0.055 0.000 0.948 110 T HN 0.325 nan 8.240 nan 0.000 0.438 111 V N 3.191 123.159 119.914 0.089 0.000 2.333 111 V HA 0.766 4.886 4.120 0.000 0.000 0.274 111 V C 0.123 176.294 176.094 0.128 0.000 1.028 111 V CA -0.327 62.025 62.300 0.086 0.000 0.851 111 V CB 0.979 32.844 31.823 0.069 0.000 1.000 111 V HN 0.936 nan 8.190 nan 0.000 0.456 112 S N 2.679 118.465 115.700 0.143 0.000 2.558 112 S HA 0.337 4.807 4.470 0.000 0.000 0.277 112 S C 0.555 175.239 174.600 0.139 0.000 1.143 112 S CA 0.094 58.402 58.200 0.180 0.000 0.865 112 S CB 2.032 65.453 63.200 0.368 0.000 1.102 112 S HN 0.840 nan 8.310 nan 0.000 0.454 113 S N 1.858 117.610 115.700 0.088 0.000 2.575 113 S HA 0.465 4.935 4.470 0.000 0.000 0.215 113 S C 0.890 175.520 174.600 0.049 0.000 0.966 113 S CA 0.209 58.444 58.200 0.059 0.000 0.911 113 S CB -0.094 63.123 63.200 0.029 0.000 0.780 113 S HN 1.121 nan 8.310 nan 0.000 0.514 114 A N 2.531 125.374 122.820 0.038 0.000 2.466 114 A HA 0.547 4.867 4.320 0.000 0.000 0.238 114 A C 0.732 178.377 177.584 0.102 0.000 1.074 114 A CA -0.263 51.748 52.037 -0.045 0.000 0.774 114 A CB 0.054 18.830 19.000 -0.375 0.000 1.015 114 A HN 0.577 nan 8.150 nan 0.000 0.498 115 S N 0.749 116.490 115.700 0.069 0.000 2.672 115 S HA 0.550 5.020 4.470 0.000 0.000 0.276 115 S C 0.250 175.014 174.600 0.275 0.000 1.207 115 S CA -0.486 57.802 58.200 0.147 0.000 1.002 115 S CB 0.745 63.995 63.200 0.084 0.000 0.998 115 S HN 0.730 nan 8.310 nan 0.000 0.542 116 T N 1.907 116.617 114.554 0.260 0.000 2.926 116 T HA 0.281 4.631 4.350 0.000 0.000 0.307 116 T C -0.073 174.792 174.700 0.275 0.000 1.059 116 T CA -0.079 62.206 62.100 0.309 0.000 1.122 116 T CB 0.095 69.080 68.868 0.195 0.000 0.972 116 T HN 0.586 nan 8.240 nan 0.000 0.545 117 K N 1.186 121.791 120.400 0.341 0.000 2.565 117 K HA 0.477 4.797 4.320 0.000 0.000 0.249 117 K C 0.069 176.801 176.600 0.219 0.000 0.958 117 K CA -0.606 55.825 56.287 0.239 0.000 0.806 117 K CB 1.525 34.142 32.500 0.195 0.000 1.194 117 K HN 0.803 nan 8.250 nan 0.000 0.434 118 G N 3.930 112.828 108.800 0.163 0.000 2.527 118 G HA2 0.280 4.240 3.960 0.000 0.000 0.248 118 G HA3 0.280 4.240 3.960 0.000 0.000 0.248 118 G C -2.401 172.504 174.900 0.008 0.000 1.231 118 G CA -0.814 44.344 45.100 0.096 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 -0.393 176.837 177.300 -0.117 0.000 1.249 119 P CA -0.435 62.628 63.100 -0.061 0.000 0.810 119 P CB 1.500 33.105 31.700 -0.160 0.000 1.008 120 S N 0.270 115.867 115.700 -0.171 0.000 2.554 120 S HA 0.394 4.864 4.470 0.000 0.000 0.278 120 S C -0.049 174.169 174.600 -0.636 0.000 1.242 120 S CA -0.578 57.368 58.200 -0.423 0.000 1.051 120 S CB 0.699 63.602 63.200 -0.495 0.000 0.986 120 S HN 0.213 nan 8.310 nan 0.000 0.502 121 V N 4.059 123.558 119.914 -0.690 0.000 2.409 121 V HA 0.518 4.638 4.120 0.000 0.000 0.291 121 V C -1.209 174.576 176.094 -0.515 0.000 1.020 121 V CA -0.561 61.448 62.300 -0.485 0.000 0.848 121 V CB 0.488 32.160 31.823 -0.251 0.000 0.990 121 V HN 0.712 nan 8.190 nan 0.000 0.430 122 F N 6.030 125.999 119.950 0.031 0.000 2.495 122 F HA 0.636 5.163 4.527 -0.000 0.000 0.327 122 F C -2.140 173.694 175.800 0.057 0.000 1.103 122 F CA -3.035 54.989 58.000 0.040 0.000 0.949 122 F CB 2.003 41.028 39.000 0.042 0.000 1.142 122 F HN 0.279 nan 8.300 nan 0.000 0.457 123 P HA 0.204 nan 4.420 nan 0.000 0.275 123 P C -0.833 176.574 177.300 0.178 0.000 1.227 123 P CA -0.117 63.101 63.100 0.196 0.000 0.781 123 P CB 1.167 32.965 31.700 0.163 0.000 0.906 124 L N 2.246 123.573 121.223 0.172 0.000 2.360 124 L HA 0.428 4.768 4.340 0.000 0.000 0.265 124 L C 0.894 177.820 176.870 0.092 0.000 1.066 124 L CA -0.856 54.058 54.840 0.123 0.000 0.929 124 L CB 0.542 42.677 42.059 0.127 0.000 1.306 124 L HN 0.358 nan 8.230 nan 0.000 0.434 125 A N 5.111 127.976 122.820 0.075 0.000 2.477 125 A HA 0.526 4.846 4.320 0.000 0.000 0.246 125 A C -2.059 175.539 177.584 0.024 0.000 1.078 125 A CA -0.762 51.309 52.037 0.057 0.000 0.770 125 A CB -0.314 18.719 19.000 0.056 0.000 1.011 125 A HN 0.393 nan 8.150 nan 0.000 0.494 126 P HA 0.391 nan 4.420 nan 0.000 0.279 126 P C -0.586 176.713 177.300 -0.002 0.000 1.252 126 P CA -0.373 62.714 63.100 -0.023 0.000 0.811 126 P CB 1.572 33.229 31.700 -0.072 0.000 1.035 127 S N -0.324 115.373 115.700 -0.006 0.000 2.557 127 S HA 0.241 4.711 4.470 0.000 0.000 0.291 127 S C 1.260 175.860 174.600 -0.000 0.000 1.116 127 S CA -0.385 57.817 58.200 0.003 0.000 0.992 127 S CB 1.089 64.291 63.200 0.005 0.000 1.028 127 S HN 0.432 nan 8.310 nan 0.000 0.484 128 S N 3.534 119.239 115.700 0.007 0.000 2.407 128 S HA -0.128 4.342 4.470 0.000 0.000 0.235 128 S C 1.364 175.966 174.600 0.004 0.000 1.036 128 S CA 1.700 59.905 58.200 0.007 0.000 1.013 128 S CB -0.313 62.895 63.200 0.013 0.000 0.820 128 S HN 0.788 nan 8.310 nan 0.000 0.476 129 K N 0.353 120.755 120.400 0.004 0.000 2.426 129 K HA 0.221 4.541 4.320 0.000 0.000 0.193 129 K C 0.551 177.151 176.600 -0.000 0.000 1.028 129 K CA 0.026 56.315 56.287 0.002 0.000 1.047 129 K CB 0.303 32.805 32.500 0.004 0.000 0.821 129 K HN 0.166 nan 8.250 nan 0.000 0.513 134 S N -0.040 115.657 115.700 -0.006 0.000 2.546 134 S HA 0.656 5.126 4.470 0.000 0.000 0.272 134 S C 0.905 175.504 174.600 -0.001 0.000 1.140 134 S CA 0.610 58.809 58.200 -0.003 0.000 0.920 134 S CB 0.891 64.090 63.200 -0.001 0.000 1.083 134 S HN 2.618 nan 8.310 nan 0.000 0.476 135 G N 2.545 111.345 108.800 0.000 0.000 2.356 135 G HA2 0.001 3.961 3.960 0.000 0.000 0.296 135 G HA3 0.001 3.961 3.960 0.000 0.000 0.296 135 G C 1.285 176.185 174.900 -0.000 0.000 1.022 135 G CA 0.884 45.985 45.100 0.001 0.000 0.961 135 G HN 2.224 nan 8.290 nan 0.000 0.510 136 G N -1.916 106.883 108.800 -0.002 0.000 2.168 136 G HA2 0.109 4.069 3.960 0.000 0.000 0.257 136 G HA3 0.109 4.069 3.960 0.000 0.000 0.257 136 G C 0.675 175.571 174.900 -0.007 0.000 0.997 136 G CA 1.644 46.742 45.100 -0.003 0.000 0.708 136 G HN 2.659 nan 8.290 nan 0.000 0.520 137 T N -3.035 111.513 114.554 -0.010 0.000 2.906 137 T HA 0.876 5.226 4.350 0.000 0.000 0.295 137 T C -0.262 174.422 174.700 -0.027 0.000 1.075 137 T CA 0.158 62.246 62.100 -0.019 0.000 1.005 137 T CB 2.440 71.296 68.868 -0.020 0.000 1.136 137 T HN 1.691 nan 8.240 nan 0.000 0.498 138 A N 0.934 123.727 122.820 -0.045 0.000 2.330 138 A HA 0.902 5.222 4.320 0.000 0.000 0.327 138 A C 0.057 177.583 177.584 -0.096 0.000 1.155 138 A CA -0.801 51.200 52.037 -0.061 0.000 0.803 138 A CB 0.745 19.706 19.000 -0.064 0.000 1.208 138 A HN 1.498 nan 8.150 nan 0.000 0.477 139 A N 1.624 124.393 122.820 -0.085 0.000 2.337 139 A HA 0.811 5.131 4.320 0.000 0.000 0.329 139 A C -0.579 176.930 177.584 -0.125 0.000 1.146 139 A CA -0.449 51.529 52.037 -0.099 0.000 0.800 139 A CB 0.548 19.526 19.000 -0.037 0.000 1.220 139 A HN 1.933 nan 8.150 nan 0.000 0.472 140 L N -0.569 120.542 121.223 -0.186 0.000 2.479 140 L HA 1.082 5.422 4.340 0.000 0.000 0.255 140 L C -0.053 176.758 176.870 -0.098 0.000 1.026 140 L CA -0.079 54.672 54.840 -0.149 0.000 0.842 140 L CB 1.591 43.495 42.059 -0.258 0.000 1.444 140 L HN 1.310 nan 8.230 nan 0.000 0.409 141 G N -1.140 107.728 108.800 0.114 0.000 2.489 141 G HA2 0.566 4.526 3.960 0.000 0.000 0.305 141 G HA3 0.566 4.526 3.960 0.000 0.000 0.305 141 G C -2.046 173.123 174.900 0.448 0.000 1.311 141 G CA -0.416 44.897 45.100 0.355 0.000 0.813 141 G HN 0.812 nan 8.290 nan 0.000 0.480 142 c N -0.383 118.472 118.600 0.425 0.000 2.482 142 c HA 0.684 5.254 4.570 0.000 0.000 0.317 142 c C -0.479 173.731 174.090 0.200 0.000 1.197 142 c CA -0.569 55.899 56.329 0.231 0.000 1.432 142 c CB 0.782 43.323 42.510 0.052 0.000 2.062 142 c HN 0.750 nan 8.230 nan 0.000 0.471 143 L N 4.641 125.977 121.223 0.188 0.000 2.255 143 L HA 0.599 4.939 4.340 0.000 0.000 0.289 143 L C -0.458 176.486 176.870 0.124 0.000 1.046 143 L CA 0.250 55.206 54.840 0.194 0.000 0.816 143 L CB 0.938 43.157 42.059 0.267 0.000 1.197 143 L HN 0.527 nan 8.230 nan 0.000 0.427 144 V N 6.154 126.133 119.914 0.108 0.000 2.318 144 V HA 0.420 4.540 4.120 0.000 0.000 0.271 144 V C 0.122 176.319 176.094 0.173 0.000 1.030 144 V CA -0.586 61.740 62.300 0.045 0.000 0.844 144 V CB 0.758 32.572 31.823 -0.016 0.000 1.015 144 V HN 0.738 nan 8.190 nan 0.000 0.460 145 K N 3.214 123.687 120.400 0.121 0.000 2.316 145 K HA 0.465 4.785 4.320 0.000 0.000 0.251 145 K C -0.926 175.781 176.600 0.180 0.000 0.934 145 K CA -0.542 55.861 56.287 0.194 0.000 0.802 145 K CB 1.296 33.941 32.500 0.243 0.000 1.171 145 K HN 0.578 nan 8.250 nan 0.000 0.426 146 D N 2.083 122.575 120.400 0.155 0.000 2.872 146 D HA -0.196 4.444 4.640 0.000 0.000 0.248 146 D C -1.364 175.018 176.300 0.136 0.000 1.104 146 D CA 1.229 55.285 54.000 0.093 0.000 0.784 146 D CB -1.424 39.431 40.800 0.091 0.000 1.036 146 D HN 0.509 nan 8.370 nan 0.000 0.426 147 Y N -1.418 118.917 120.300 0.057 0.000 2.562 147 Y HA 0.820 5.370 4.550 0.000 0.000 0.343 147 Y C -1.024 175.023 175.900 0.246 0.000 1.025 147 Y CA -1.756 56.339 58.100 -0.008 0.000 1.082 147 Y CB 1.610 39.874 38.460 -0.326 0.000 1.264 147 Y HN -0.026 nan 8.280 nan 0.000 0.478 148 F N 3.563 123.638 119.950 0.208 0.000 2.635 148 F HA 0.652 5.179 4.527 0.000 0.000 0.314 148 F C -3.049 172.983 175.800 0.387 0.000 1.119 148 F CA -2.096 56.072 58.000 0.279 0.000 1.000 148 F CB 2.361 41.465 39.000 0.174 0.000 1.278 148 F HN 0.452 nan 8.300 nan 0.000 0.446 149 P HA 0.251 nan 4.420 nan 0.000 0.310 149 P C -0.913 176.338 177.300 -0.082 0.000 1.309 149 P CA -0.289 62.345 63.100 -0.777 0.000 0.769 149 P CB 1.074 32.244 31.700 -0.883 0.000 1.327 150 E N 0.101 120.124 120.200 -0.295 0.000 2.425 150 E HA 0.143 4.493 4.350 0.000 0.000 0.258 150 E C -1.816 174.755 176.600 -0.049 0.000 1.151 150 E CA -0.722 55.596 56.400 -0.137 0.000 0.958 150 E CB -0.520 28.978 29.700 -0.336 0.000 0.968 150 E HN 0.426 nan 8.360 nan 0.000 0.451 151 P HA 0.246 nan 4.420 nan 0.000 0.288 151 P C -0.894 176.431 177.300 0.040 0.000 1.297 151 P CA -0.620 62.495 63.100 0.024 0.000 0.864 151 P CB 1.101 32.795 31.700 -0.009 0.000 1.237 152 V N -2.939 116.929 119.914 -0.076 0.000 2.715 152 V HA 0.816 4.936 4.120 0.000 0.000 0.310 152 V C -0.048 175.992 176.094 -0.090 0.000 1.054 152 V CA -0.675 61.530 62.300 -0.159 0.000 0.928 152 V CB 0.997 32.550 31.823 -0.451 0.000 1.007 152 V HN 0.742 nan 8.190 nan 0.000 0.437 153 T N 1.115 115.623 114.554 -0.077 0.000 2.829 153 T HA 0.840 5.190 4.350 0.000 0.000 0.282 153 T C -0.330 174.321 174.700 -0.082 0.000 0.990 153 T CA -0.553 61.514 62.100 -0.056 0.000 1.028 153 T CB 1.513 70.358 68.868 -0.039 0.000 0.951 153 T HN 0.815 nan 8.240 nan 0.000 0.460 163 S N -0.137 115.585 115.700 0.036 0.000 3.477 163 S HA -0.186 4.284 4.470 0.000 0.000 0.357 163 S C 1.340 175.959 174.600 0.031 0.000 1.083 163 S CA 1.884 60.094 58.200 0.016 0.000 1.042 163 S CB -1.255 61.950 63.200 0.009 0.000 0.911 163 S HN 1.138 nan 8.310 nan 0.000 0.490 164 G N -0.610 108.225 108.800 0.058 0.000 2.195 164 G HA2 -0.193 3.767 3.960 0.000 0.000 0.246 164 G HA3 -0.193 3.767 3.960 0.000 0.000 0.246 164 G C 0.909 175.847 174.900 0.064 0.000 0.984 164 G CA 0.889 46.026 45.100 0.062 0.000 0.633 164 G HN 1.646 nan 8.290 nan 0.000 0.525 165 A N -0.858 122.001 122.820 0.065 0.000 2.015 165 A HA 0.474 4.794 4.320 0.000 0.000 0.219 165 A C 1.255 178.878 177.584 0.064 0.000 1.163 165 A CA 1.755 53.824 52.037 0.053 0.000 0.646 165 A CB 0.009 19.035 19.000 0.043 0.000 0.806 165 A HN 1.322 nan 8.150 nan 0.000 0.448 166 L N 0.815 122.102 121.223 0.106 0.000 2.276 166 L HA 0.469 4.809 4.340 0.000 0.000 0.286 166 L C 0.899 177.819 176.870 0.084 0.000 1.024 166 L CA 0.840 55.740 54.840 0.100 0.000 0.826 166 L CB 1.339 43.492 42.059 0.157 0.000 1.211 166 L HN 0.304 nan 8.230 nan 0.000 0.422 167 T N -1.172 113.397 114.554 0.025 0.000 3.028 167 T HA 0.198 4.548 4.350 0.000 0.000 0.250 167 T C 0.792 175.453 174.700 -0.064 0.000 0.979 167 T CA 0.077 62.176 62.100 -0.003 0.000 1.004 167 T CB -0.185 68.686 68.868 0.006 0.000 1.120 167 T HN 0.406 nan 8.240 nan 0.000 0.482 168 S N 1.672 117.336 115.700 -0.060 0.000 2.563 168 S HA 0.486 4.956 4.470 0.000 0.000 0.294 168 S C 1.020 175.535 174.600 -0.142 0.000 1.279 168 S CA 0.690 58.838 58.200 -0.087 0.000 1.069 168 S CB -0.477 62.691 63.200 -0.054 0.000 0.828 168 S HN 1.213 nan 8.310 nan 0.000 0.497 172 H N 1.813 120.817 119.070 -0.109 0.000 2.906 172 H HA 0.499 5.055 4.556 0.000 0.000 0.324 172 H C -0.611 174.577 175.328 -0.233 0.000 0.973 172 H CA -0.422 55.475 56.048 -0.251 0.000 1.321 172 H CB 2.256 31.756 29.762 -0.436 0.000 1.535 172 H HN 0.586 nan 8.280 nan 0.000 0.518 173 T N 4.768 119.284 114.554 -0.063 0.000 2.744 173 T HA 0.296 4.646 4.350 0.000 0.000 0.291 173 T C 0.359 174.995 174.700 -0.107 0.000 0.957 173 T CA -0.404 61.712 62.100 0.025 0.000 1.002 173 T CB 0.124 69.046 68.868 0.090 0.000 0.919 173 T HN 0.169 nan 8.240 nan 0.000 0.468 174 F N 3.663 123.697 119.950 0.139 0.000 2.375 174 F HA 0.387 4.914 4.527 -0.000 0.000 0.333 174 F C -1.607 174.256 175.800 0.106 0.000 1.104 174 F CA -2.419 55.646 58.000 0.109 0.000 1.149 174 F CB 0.123 39.181 39.000 0.097 0.000 1.190 174 F HN 0.347 nan 8.300 nan 0.000 0.533 175 P HA 0.057 nan 4.420 nan 0.000 0.264 175 P C -0.818 176.617 177.300 0.224 0.000 1.183 175 P CA -0.151 63.065 63.100 0.194 0.000 0.763 175 P CB 0.273 32.071 31.700 0.164 0.000 0.807 176 A N 3.066 126.013 122.820 0.212 0.000 2.445 176 A HA 0.319 4.639 4.320 0.000 0.000 0.242 176 A C -0.022 177.717 177.584 0.258 0.000 1.075 176 A CA -0.052 52.141 52.037 0.260 0.000 0.777 176 A CB 0.140 19.303 19.000 0.272 0.000 1.013 176 A HN 0.403 nan 8.150 nan 0.000 0.493 177 V N 2.330 122.388 119.914 0.240 0.000 2.628 177 V HA 0.378 4.498 4.120 0.000 0.000 0.306 177 V C -0.552 175.599 176.094 0.097 0.000 1.045 177 V CA -0.616 61.780 62.300 0.159 0.000 0.905 177 V CB 1.672 33.548 31.823 0.089 0.000 0.997 177 V HN 0.818 nan 8.190 nan 0.000 0.436 178 L N 5.263 126.466 121.223 -0.033 0.000 2.257 178 L HA 0.461 4.801 4.340 0.000 0.000 0.290 178 L C 0.183 176.932 176.870 -0.202 0.000 1.044 178 L CA 0.478 55.120 54.840 -0.331 0.000 0.810 178 L CB 0.999 42.836 42.059 -0.369 0.000 1.193 178 L HN 0.705 nan 8.230 nan 0.000 0.425 179 Q N 2.125 121.796 119.800 -0.215 0.000 2.317 179 Q HA 0.427 4.767 4.340 0.000 0.000 0.229 179 Q C 0.477 176.401 176.000 -0.127 0.000 0.984 179 Q CA -0.398 55.329 55.803 -0.126 0.000 0.911 179 Q CB 0.857 29.537 28.738 -0.096 0.000 1.217 179 Q HN 0.837 nan 8.270 nan 0.000 0.501 183 G N 1.497 110.192 108.800 -0.175 0.000 2.175 183 G HA2 -0.192 3.768 3.960 0.000 0.000 0.244 183 G HA3 -0.192 3.768 3.960 0.000 0.000 0.244 183 G C -0.154 174.571 174.900 -0.293 0.000 0.982 183 G CA 0.322 45.278 45.100 -0.239 0.000 0.641 183 G HN 0.716 nan 8.290 nan 0.000 0.527 184 L N -0.328 120.753 121.223 -0.236 0.000 2.334 184 L HA 0.719 5.059 4.340 0.000 0.000 0.272 184 L C 0.467 177.152 176.870 -0.308 0.000 1.020 184 L CA -1.547 53.188 54.840 -0.174 0.000 0.812 184 L CB 1.021 43.034 42.059 -0.077 0.000 1.264 184 L HN 0.066 nan 8.230 nan 0.000 0.439 185 Y N 0.151 120.264 120.300 -0.311 0.000 2.354 185 Y HA 0.487 5.037 4.550 0.000 0.000 0.322 185 Y C 0.503 176.117 175.900 -0.476 0.000 1.253 185 Y CA 0.033 57.834 58.100 -0.498 0.000 1.272 185 Y CB 1.859 39.782 38.460 -0.895 0.000 1.255 185 Y HN 0.461 nan 8.280 nan 0.000 0.500 186 S N 1.923 117.627 115.700 0.006 0.000 2.533 186 S HA 0.751 5.221 4.470 0.000 0.000 0.271 186 S C -1.979 172.776 174.600 0.258 0.000 1.143 186 S CA -0.639 57.664 58.200 0.171 0.000 0.891 186 S CB 0.714 63.978 63.200 0.108 0.000 1.105 186 S HN 0.619 nan 8.310 nan 0.000 0.468 187 L N 1.928 123.335 121.223 0.307 0.000 2.540 187 L HA 0.999 5.339 4.340 0.000 0.000 0.256 187 L C -0.917 176.094 176.870 0.234 0.000 1.001 187 L CA -0.362 54.641 54.840 0.272 0.000 0.843 187 L CB 1.781 44.023 42.059 0.306 0.000 1.436 187 L HN 0.627 nan 8.230 nan 0.000 0.410 188 S N 0.545 116.403 115.700 0.263 0.000 2.568 188 S HA 0.887 5.357 4.470 0.000 0.000 0.293 188 S C -0.673 174.177 174.600 0.416 0.000 1.089 188 S CA -0.454 57.913 58.200 0.279 0.000 0.945 188 S CB 1.603 64.917 63.200 0.190 0.000 1.077 188 S HN 1.057 nan 8.310 nan 0.000 0.485 189 S N 0.836 116.773 115.700 0.394 0.000 2.557 189 S HA 0.757 5.227 4.470 0.000 0.000 0.291 189 S C -0.739 174.172 174.600 0.519 0.000 1.116 189 S CA -0.472 58.008 58.200 0.468 0.000 0.992 189 S CB 0.784 64.254 63.200 0.450 0.000 1.028 189 S HN 1.606 nan 8.310 nan 0.000 0.484 190 V N 2.113 122.254 119.914 0.379 0.000 2.962 190 V HA 0.934 5.054 4.120 0.000 0.000 0.313 190 V C -1.061 174.930 176.094 -0.171 0.000 1.099 190 V CA -0.737 61.657 62.300 0.156 0.000 0.971 190 V CB 1.668 33.634 31.823 0.239 0.000 1.028 190 V HN 0.574 nan 8.190 nan 0.000 0.430 191 V N 2.256 121.912 119.914 -0.430 0.000 2.588 191 V HA 0.738 4.858 4.120 0.000 0.000 0.304 191 V C 0.278 176.173 176.094 -0.331 0.000 1.042 191 V CA 0.118 62.096 62.300 -0.537 0.000 0.877 191 V CB 1.927 33.209 31.823 -0.902 0.000 0.996 191 V HN 1.229 nan 8.190 nan 0.000 0.425 192 T N 1.492 115.909 114.554 -0.227 0.000 2.855 192 T HA 0.859 5.209 4.350 0.000 0.000 0.281 192 T C -0.520 174.091 174.700 -0.149 0.000 1.007 192 T CA -0.686 61.323 62.100 -0.152 0.000 1.009 192 T CB 1.703 70.534 68.868 -0.062 0.000 0.983 192 T HN 1.046 nan 8.240 nan 0.000 0.455 193 V N -1.111 118.728 119.914 -0.125 0.000 3.007 193 V HA 0.784 4.904 4.120 0.000 0.000 0.311 193 V C -3.201 172.867 176.094 -0.044 0.000 1.120 193 V CA -3.320 58.933 62.300 -0.077 0.000 0.980 193 V CB 1.570 33.352 31.823 -0.068 0.000 1.033 193 V HN 0.684 nan 8.190 nan 0.000 0.429 194 P HA 0.192 nan 4.420 nan 0.000 0.264 194 P C 0.991 178.288 177.300 -0.004 0.000 1.193 194 P CA 0.453 63.547 63.100 -0.010 0.000 0.763 194 P CB 0.808 32.508 31.700 -0.001 0.000 0.810 195 S N 1.871 117.567 115.700 -0.006 0.000 2.378 195 S HA -0.196 4.274 4.470 0.000 0.000 0.229 195 S C 1.823 176.429 174.600 0.009 0.000 1.052 195 S CA 2.018 60.216 58.200 -0.003 0.000 1.084 195 S CB -0.882 62.317 63.200 -0.002 0.000 0.950 195 S HN 0.522 nan 8.310 nan 0.000 0.440 196 S N 1.266 116.973 115.700 0.011 0.000 2.500 196 S HA -0.035 4.435 4.470 0.000 0.000 0.239 196 S C 1.878 176.494 174.600 0.026 0.000 0.989 196 S CA 0.916 59.126 58.200 0.016 0.000 0.951 196 S CB -0.275 62.932 63.200 0.012 0.000 0.759 196 S HN 0.740 nan 8.310 nan 0.000 0.523 197 S N 0.488 116.208 115.700 0.033 0.000 2.605 197 S HA 0.196 4.666 4.470 0.000 0.000 0.217 197 S C 1.417 176.074 174.600 0.094 0.000 0.958 197 S CA -0.258 57.973 58.200 0.052 0.000 0.919 197 S CB -0.164 63.066 63.200 0.051 0.000 0.780 197 S HN 0.246 nan 8.310 nan 0.000 0.507 198 L N 3.003 124.277 121.223 0.085 0.000 1.970 198 L HA 0.152 4.492 4.340 0.000 0.000 0.212 198 L C 2.389 179.370 176.870 0.185 0.000 1.071 198 L CA 2.329 57.248 54.840 0.131 0.000 0.751 198 L CB -1.405 40.693 42.059 0.064 0.000 0.889 198 L HN 0.454 nan 8.230 nan 0.000 0.432 199 G N -1.899 106.964 108.800 0.106 0.000 2.708 199 G HA2 -0.080 3.880 3.960 0.000 0.000 0.210 199 G HA3 -0.080 3.880 3.960 0.000 0.000 0.210 199 G C 0.831 175.757 174.900 0.043 0.000 1.141 199 G CA 0.691 45.839 45.100 0.081 0.000 0.788 199 G HN 0.411 nan 8.290 nan 0.000 0.531 206 Y N 2.103 122.481 120.300 0.129 0.000 2.326 206 Y HA 0.753 5.303 4.550 0.000 0.000 0.331 206 Y C 0.033 176.113 175.900 0.301 0.000 0.962 206 Y CA -1.104 57.141 58.100 0.241 0.000 1.167 206 Y CB 1.049 39.640 38.460 0.217 0.000 1.148 206 Y HN 0.437 nan 8.280 nan 0.000 0.463 207 I N 4.060 124.874 120.570 0.407 0.000 2.447 207 I HA 0.351 4.521 4.170 0.000 0.000 0.287 207 I C -0.521 175.564 176.117 -0.053 0.000 1.023 207 I CA -0.915 60.483 61.300 0.164 0.000 1.083 207 I CB 1.319 39.357 38.000 0.064 0.000 1.245 207 I HN 0.729 nan 8.210 nan 0.000 0.434 208 c N 3.371 121.691 118.600 -0.466 0.000 2.369 208 c HA 0.567 5.137 4.570 0.000 0.000 0.358 208 c C -0.092 173.704 174.090 -0.490 0.000 1.274 208 c CA -0.731 54.990 56.329 -1.012 0.000 1.935 208 c CB -0.637 40.884 42.510 -1.649 0.000 2.431 208 c HN 0.790 nan 8.230 nan 0.000 0.545 209 N N 2.187 120.639 118.700 -0.414 0.000 2.425 209 N HA 0.598 5.338 4.740 0.000 0.000 0.268 209 N C -1.100 174.271 175.510 -0.232 0.000 0.991 209 N CA -0.465 52.442 53.050 -0.238 0.000 0.931 209 N CB 1.787 40.181 38.487 -0.153 0.000 1.130 209 N HN 0.647 nan 8.380 nan 0.000 0.493 210 V N 2.179 121.981 119.914 -0.188 0.000 2.444 210 V HA 0.408 4.528 4.120 0.000 0.000 0.294 210 V C -0.546 175.476 176.094 -0.121 0.000 1.022 210 V CA -0.771 61.427 62.300 -0.170 0.000 0.850 210 V CB 1.375 33.084 31.823 -0.190 0.000 0.992 210 V HN 0.666 nan 8.190 nan 0.000 0.426 211 N N 2.552 121.192 118.700 -0.100 0.000 2.321 211 N HA 0.391 5.131 4.740 0.000 0.000 0.299 211 N C -1.021 174.473 175.510 -0.027 0.000 1.048 211 N CA -0.465 52.549 53.050 -0.061 0.000 0.836 211 N CB 1.457 39.910 38.487 -0.057 0.000 1.269 211 N HN 0.824 nan 8.380 nan 0.000 0.486 212 H N 3.519 122.514 119.070 -0.126 0.000 2.854 212 H HA 0.222 4.778 4.556 -0.000 0.000 0.275 212 H C 0.185 175.469 175.328 -0.074 0.000 1.198 212 H CA -0.282 55.690 56.048 -0.128 0.000 1.489 212 H CB 0.789 30.462 29.762 -0.148 0.000 1.519 212 H HN 0.581 nan 8.280 nan 0.000 0.503 213 K N 2.601 122.836 120.400 -0.275 0.000 2.063 213 K HA -0.089 4.231 4.320 0.000 0.000 0.208 213 K C -1.010 175.414 176.600 -0.294 0.000 1.048 213 K CA 1.325 57.478 56.287 -0.224 0.000 0.928 213 K CB -0.675 31.734 32.500 -0.153 0.000 0.713 213 K HN 0.448 nan 8.250 nan 0.000 0.442 214 P HA -0.144 nan 4.420 nan 0.000 0.219 214 P C 1.039 178.218 177.300 -0.202 0.000 1.146 214 P CA 1.497 64.393 63.100 -0.340 0.000 0.808 214 P CB 0.055 31.518 31.700 -0.396 0.000 0.779 215 S N -3.436 112.139 115.700 -0.208 0.000 2.578 215 S HA 0.156 4.626 4.470 0.000 0.000 0.231 215 S C 0.714 175.326 174.600 0.020 0.000 0.994 215 S CA -0.379 57.842 58.200 0.036 0.000 0.956 215 S CB -0.919 62.438 63.200 0.263 0.000 0.870 215 S HN -0.067 nan 8.310 nan 0.000 0.494 216 N N 1.671 120.345 118.700 -0.042 0.000 2.721 216 N HA -0.118 4.622 4.740 0.000 0.000 0.249 216 N C -1.077 174.433 175.510 0.000 0.000 1.072 216 N CA 1.255 54.289 53.050 -0.026 0.000 0.710 216 N CB -1.701 36.776 38.487 -0.018 0.000 0.993 216 N HN 0.577 nan 8.380 nan 0.000 0.547 217 T N 1.188 115.757 114.554 0.026 0.000 2.743 217 T HA 0.327 4.677 4.350 0.000 0.000 0.293 217 T C 0.552 175.250 174.700 -0.005 0.000 0.945 217 T CA -0.201 61.914 62.100 0.026 0.000 1.030 217 T CB 1.668 70.573 68.868 0.063 0.000 0.912 217 T HN 0.010 nan 8.240 nan 0.000 0.483 218 K N 2.483 122.869 120.400 -0.023 0.000 2.345 218 K HA 0.698 5.018 4.320 0.000 0.000 0.255 218 K C -1.277 175.293 176.600 -0.051 0.000 0.934 218 K CA -0.753 55.510 56.287 -0.041 0.000 0.801 218 K CB 2.110 34.587 32.500 -0.037 0.000 1.137 218 K HN 0.294 nan 8.250 nan 0.000 0.424 219 V N 2.723 122.594 119.914 -0.073 0.000 2.686 219 V HA 0.250 4.370 4.120 0.000 0.000 0.306 219 V C -1.274 174.762 176.094 -0.097 0.000 1.065 219 V CA -0.992 61.259 62.300 -0.081 0.000 0.894 219 V CB 2.167 33.930 31.823 -0.100 0.000 1.004 219 V HN 0.715 nan 8.190 nan 0.000 0.424 220 D N 3.563 123.916 120.400 -0.078 0.000 2.414 220 D HA 0.437 5.077 4.640 0.000 0.000 0.232 220 D C -0.428 175.832 176.300 -0.065 0.000 1.070 220 D CA -0.485 53.466 54.000 -0.082 0.000 0.839 220 D CB 2.144 42.911 40.800 -0.054 0.000 1.079 220 D HN 0.332 nan 8.370 nan 0.000 0.521 221 K N 1.664 122.013 120.400 -0.085 0.000 2.339 221 K HA 0.219 4.539 4.320 0.000 0.000 0.264 221 K C -0.408 176.197 176.600 0.009 0.000 0.986 221 K CA -0.709 55.554 56.287 -0.039 0.000 0.866 221 K CB 1.171 33.639 32.500 -0.054 0.000 1.103 221 K HN 0.062 nan 8.250 nan 0.000 0.441 222 K N 3.560 123.990 120.400 0.050 0.000 2.339 222 K HA 0.226 4.546 4.320 0.000 0.000 0.286 222 K C -0.620 176.068 176.600 0.147 0.000 1.050 222 K CA -0.488 55.861 56.287 0.104 0.000 0.956 222 K CB 0.625 33.174 32.500 0.082 0.000 0.990 222 K HN 0.362 nan 8.250 nan 0.000 0.475 227 P HA 0.069 nan 4.420 nan 0.000 0.265 227 P C -0.865 176.471 177.300 0.060 0.000 1.187 227 P CA 0.442 63.588 63.100 0.077 0.000 0.766 227 P CB 0.574 32.323 31.700 0.081 0.000 0.820 228 K N 0.000 120.427 120.400 0.045 0.000 2.780 228 K HA 0.000 4.320 4.320 0.000 0.000 0.191 228 K CA 0.000 56.310 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