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 1uv6_1_I DATA FIRST_RESID 1 DATA SEQUENCE LDRADILYNI RQTSRPDVIP TQRDRPVAVS VSLKFINILE VNEITNEVDV DATA SEQUENCE VFWQQTTWSD RTLAWNSSHS PDQVSVPISS LWVPDLAAYN AISKPEVLTP DATA SEQUENCE QLARVVSDGE VLYMPSIRQR FScDVSGVDT ESGATcRIKI GSWTHHSREI DATA SEQUENCE SVDPTTENSD DSEYFSQYSR FEILDVTQKK NSVTYSCCPE AYEDVEVSLN DATA SEQUENCE FRKKG 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.860 176.870 -0.016 0.000 1.165 1 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 1 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 2 D N 0.716 121.086 120.400 -0.048 0.000 2.487 2 D HA 0.415 5.055 4.640 0.000 0.000 0.262 2 D C 0.821 177.051 176.300 -0.116 0.000 1.130 2 D CA -0.668 53.298 54.000 -0.057 0.000 1.038 2 D CB 1.084 41.861 40.800 -0.039 0.000 1.142 2 D HN 0.388 nan 8.370 nan 0.000 0.575 3 R N -0.550 119.889 120.500 -0.101 0.000 2.091 3 R HA -0.119 4.221 4.340 0.000 0.000 0.238 3 R C 2.071 178.294 176.300 -0.128 0.000 1.136 3 R CA 1.814 57.834 56.100 -0.134 0.000 0.959 3 R CB -0.559 29.694 30.300 -0.079 0.000 0.856 3 R HN 0.611 nan 8.270 nan 0.000 0.437 4 A N 1.067 123.836 122.820 -0.085 0.000 1.902 4 A HA -0.191 4.129 4.320 0.000 0.000 0.217 4 A C 1.542 179.098 177.584 -0.047 0.000 1.181 4 A CA 1.818 53.818 52.037 -0.061 0.000 0.623 4 A CB -0.356 18.607 19.000 -0.060 0.000 0.818 4 A HN 0.213 nan 8.150 nan 0.000 0.443 5 D N 0.021 120.379 120.400 -0.070 0.000 2.097 5 D HA -0.096 4.544 4.640 0.000 0.000 0.197 5 D C 1.864 178.135 176.300 -0.049 0.000 0.984 5 D CA 1.143 55.123 54.000 -0.034 0.000 0.826 5 D CB -0.364 40.403 40.800 -0.056 0.000 0.973 5 D HN 0.512 nan 8.370 nan 0.000 0.460 6 I N 0.473 120.919 120.570 -0.208 0.000 2.208 6 I HA -0.248 3.922 4.170 0.000 0.000 0.245 6 I C 2.353 178.335 176.117 -0.226 0.000 1.097 6 I CA 0.804 61.877 61.300 -0.379 0.000 1.363 6 I CB -0.118 37.377 38.000 -0.841 0.000 1.051 6 I HN -0.039 nan 8.210 nan 0.000 0.413 7 L N -0.977 120.155 121.223 -0.152 0.000 2.156 7 L HA -0.216 4.124 4.340 0.000 0.000 0.208 7 L C 2.579 179.450 176.870 0.002 0.000 1.095 7 L CA 1.066 55.861 54.840 -0.075 0.000 0.770 7 L CB -0.646 41.380 42.059 -0.054 0.000 0.914 7 L HN 0.228 nan 8.230 nan 0.000 0.439 8 Y N 1.407 121.657 120.300 -0.084 0.000 2.097 8 Y HA -0.297 4.253 4.550 0.000 0.000 0.282 8 Y C 2.484 178.359 175.900 -0.043 0.000 1.152 8 Y CA 1.831 59.898 58.100 -0.055 0.000 1.136 8 Y CB -0.288 38.141 38.460 -0.052 0.000 0.975 8 Y HN 0.212 nan 8.280 nan 0.000 0.498 9 N N 0.628 119.301 118.700 -0.044 0.000 2.069 9 N HA -0.222 4.518 4.740 0.000 0.000 0.191 9 N C 2.028 177.470 175.510 -0.114 0.000 1.031 9 N CA 2.058 55.042 53.050 -0.110 0.000 0.852 9 N CB -0.616 37.867 38.487 -0.006 0.000 1.018 9 N HN 0.470 nan 8.380 nan 0.000 0.423 10 I N 0.764 121.293 120.570 -0.069 0.000 2.142 10 I HA -0.240 3.930 4.170 0.000 0.000 0.240 10 I C 2.646 178.731 176.117 -0.053 0.000 1.078 10 I CA 0.951 62.234 61.300 -0.029 0.000 1.343 10 I CB -0.166 37.830 38.000 -0.006 0.000 1.046 10 I HN 0.112 nan 8.210 nan 0.000 0.405 11 R N 0.433 120.884 120.500 -0.083 0.000 2.091 11 R HA -0.207 4.133 4.340 0.000 0.000 0.238 11 R C 2.329 178.551 176.300 -0.130 0.000 1.136 11 R CA 1.414 57.463 56.100 -0.085 0.000 0.959 11 R CB -0.021 30.233 30.300 -0.076 0.000 0.856 11 R HN 0.340 nan 8.270 nan 0.000 0.437 12 Q N -0.759 118.895 119.800 -0.243 0.000 2.230 12 Q HA -0.073 4.267 4.340 0.000 0.000 0.202 12 Q C 1.673 177.589 176.000 -0.139 0.000 0.963 12 Q CA 1.983 57.630 55.803 -0.260 0.000 0.866 12 Q CB 0.381 28.829 28.738 -0.484 0.000 0.931 12 Q HN 0.562 nan 8.270 nan 0.000 0.452 13 T N -4.724 109.770 114.554 -0.100 0.000 3.004 13 T HA 0.202 4.552 4.350 0.000 0.000 0.266 13 T C 0.858 175.552 174.700 -0.009 0.000 0.986 13 T CA -0.077 61.995 62.100 -0.046 0.000 0.902 13 T CB 0.418 69.266 68.868 -0.033 0.000 1.118 13 T HN -0.037 nan 8.240 nan 0.000 0.522 14 S N 1.385 117.084 115.700 -0.001 0.000 2.593 14 S HA 0.446 4.916 4.470 0.000 0.000 0.269 14 S C -0.100 174.526 174.600 0.044 0.000 1.334 14 S CA -0.546 57.678 58.200 0.040 0.000 1.015 14 S CB 0.179 63.414 63.200 0.058 0.000 0.912 14 S HN 0.285 nan 8.310 nan 0.000 0.541 15 R N 3.290 123.834 120.500 0.074 0.000 2.585 15 R HA 0.266 4.606 4.340 0.000 0.000 0.278 15 R C -2.309 174.071 176.300 0.133 0.000 1.663 15 R CA -1.919 54.225 56.100 0.074 0.000 1.592 15 R CB 0.755 31.083 30.300 0.047 0.000 1.200 15 R HN 0.476 nan 8.270 nan 0.000 0.611 16 P HA -0.090 nan 4.420 nan 0.000 0.221 16 P C 0.246 177.698 177.300 0.253 0.000 1.145 16 P CA 1.072 64.276 63.100 0.175 0.000 0.795 16 P CB 0.465 32.216 31.700 0.085 0.000 0.775 17 D N -1.416 119.105 120.400 0.201 0.000 2.339 17 D HA 0.063 4.703 4.640 0.000 0.000 0.217 17 D C 0.038 176.479 176.300 0.234 0.000 1.050 17 D CA 0.317 54.447 54.000 0.217 0.000 0.856 17 D CB 0.415 41.287 40.800 0.119 0.000 0.922 17 D HN 0.043 nan 8.370 nan 0.000 0.518 18 V N 2.383 122.402 119.914 0.175 0.000 2.313 18 V HA 0.217 4.337 4.120 0.000 0.000 0.278 18 V C 0.443 176.306 176.094 -0.386 0.000 1.017 18 V CA -1.032 61.254 62.300 -0.024 0.000 0.823 18 V CB 1.866 33.669 31.823 -0.033 0.000 1.010 18 V HN 0.039 nan 8.190 nan 0.000 0.443 19 I N 8.431 128.624 120.570 -0.629 0.000 2.828 19 I HA 0.108 4.278 4.170 0.000 0.000 0.292 19 I C -1.347 174.257 176.117 -0.856 0.000 1.206 19 I CA -0.918 59.569 61.300 -1.356 0.000 1.420 19 I CB 1.152 38.620 38.000 -0.885 0.000 1.368 19 I HN 0.475 nan 8.210 nan 0.000 0.556 20 P HA 0.053 nan 4.420 nan 0.000 0.226 20 P C -0.245 176.874 177.300 -0.303 0.000 1.783 20 P CA -0.206 62.656 63.100 -0.396 0.000 0.980 20 P CB -0.435 31.131 31.700 -0.223 0.000 1.967 21 T N 2.537 116.911 114.554 -0.299 0.000 2.853 21 T HA 0.079 4.429 4.350 0.000 0.000 0.298 21 T C 0.278 174.908 174.700 -0.116 0.000 0.978 21 T CA 0.358 62.342 62.100 -0.193 0.000 1.152 21 T CB 0.064 68.827 68.868 -0.176 0.000 0.914 21 T HN 0.220 nan 8.240 nan 0.000 0.539 22 Q N 3.659 123.412 119.800 -0.078 0.000 2.316 22 Q HA 0.500 4.840 4.340 0.000 0.000 0.264 22 Q C 0.392 176.370 176.000 -0.036 0.000 0.987 22 Q CA -0.560 55.215 55.803 -0.048 0.000 0.852 22 Q CB 2.283 31.002 28.738 -0.033 0.000 1.287 22 Q HN 0.791 nan 8.270 nan 0.000 0.448 23 R N 0.874 121.356 120.500 -0.029 0.000 3.923 23 R HA -0.229 4.111 4.340 0.000 0.000 0.435 23 R C -0.231 176.054 176.300 -0.025 0.000 0.241 23 R CA 1.181 57.267 56.100 -0.022 0.000 1.381 23 R CB -0.772 29.519 30.300 -0.016 0.000 1.052 23 R HN 0.676 nan 8.270 nan 0.000 0.540 24 D N 0.527 120.918 120.400 -0.016 0.000 2.344 24 D HA 0.165 4.805 4.640 0.000 0.000 0.242 24 D C -0.149 176.145 176.300 -0.010 0.000 1.159 24 D CA 0.453 54.446 54.000 -0.012 0.000 0.859 24 D CB 0.068 40.865 40.800 -0.004 0.000 0.925 24 D HN 0.130 nan 8.370 nan 0.000 0.510 25 R N 0.459 120.947 120.500 -0.020 0.000 2.668 25 R HA 0.449 4.789 4.340 0.000 0.000 0.279 25 R C -2.301 173.985 176.300 -0.024 0.000 0.976 25 R CA -1.749 54.343 56.100 -0.014 0.000 0.978 25 R CB 1.493 31.786 30.300 -0.011 0.000 1.133 25 R HN -0.020 nan 8.270 nan 0.000 0.484 26 P HA 0.039 nan 4.420 nan 0.000 0.275 26 P C -0.666 176.620 177.300 -0.023 0.000 1.228 26 P CA -0.268 62.822 63.100 -0.016 0.000 0.786 26 P CB 0.717 32.427 31.700 0.017 0.000 0.927 27 V N 2.333 122.213 119.914 -0.056 0.000 2.439 27 V HA 0.212 4.332 4.120 0.000 0.000 0.271 27 V C 1.047 177.179 176.094 0.063 0.000 1.040 27 V CA -0.218 62.069 62.300 -0.023 0.000 1.002 27 V CB -0.018 31.734 31.823 -0.118 0.000 1.000 27 V HN 0.685 nan 8.190 nan 0.000 0.477 28 A N 6.286 129.165 122.820 0.098 0.000 2.410 28 A HA 0.527 4.847 4.320 0.000 0.000 0.292 28 A C -0.205 177.497 177.584 0.196 0.000 1.232 28 A CA -0.200 51.909 52.037 0.121 0.000 0.893 28 A CB -0.055 19.002 19.000 0.095 0.000 1.131 28 A HN 0.646 nan 8.150 nan 0.000 0.530 29 V N 3.672 123.701 119.914 0.191 0.000 2.394 29 V HA 0.458 4.579 4.120 0.000 0.000 0.282 29 V C 0.547 176.753 176.094 0.186 0.000 1.031 29 V CA -0.155 62.292 62.300 0.245 0.000 0.881 29 V CB 1.513 33.447 31.823 0.186 0.000 0.982 29 V HN 0.977 nan 8.190 nan 0.000 0.451 30 S N 4.667 120.487 115.700 0.200 0.000 2.475 30 S HA 0.825 5.295 4.470 0.000 0.000 0.298 30 S C -0.812 173.867 174.600 0.132 0.000 1.119 30 S CA -0.664 57.618 58.200 0.136 0.000 1.085 30 S CB 1.734 64.999 63.200 0.107 0.000 1.028 30 S HN 0.405 nan 8.310 nan 0.000 0.489 31 V N 2.189 122.154 119.914 0.086 0.000 2.604 31 V HA 0.873 4.993 4.120 0.000 0.000 0.305 31 V C -0.247 175.858 176.094 0.018 0.000 1.043 31 V CA -0.555 61.782 62.300 0.061 0.000 0.888 31 V CB 1.672 33.520 31.823 0.042 0.000 0.995 31 V HN 1.081 nan 8.190 nan 0.000 0.429 32 S N 5.166 120.864 115.700 -0.003 0.000 2.603 32 S HA 0.626 5.096 4.470 0.000 0.000 0.274 32 S C -1.405 173.134 174.600 -0.102 0.000 1.168 32 S CA -0.641 57.530 58.200 -0.048 0.000 0.963 32 S CB 1.027 64.213 63.200 -0.023 0.000 1.078 32 S HN 0.598 nan 8.310 nan 0.000 0.477 33 L N 4.834 125.931 121.223 -0.211 0.000 2.275 33 L HA 0.562 4.902 4.340 0.000 0.000 0.288 33 L C -0.008 176.576 176.870 -0.476 0.000 1.046 33 L CA -0.719 53.888 54.840 -0.390 0.000 0.805 33 L CB 1.192 42.791 42.059 -0.766 0.000 1.193 33 L HN 0.564 nan 8.230 nan 0.000 0.426 34 K N 4.544 124.684 120.400 -0.434 0.000 2.316 34 K HA 0.415 4.735 4.320 0.000 0.000 0.267 34 K C -0.889 175.414 176.600 -0.495 0.000 1.025 34 K CA -0.508 55.462 56.287 -0.528 0.000 0.896 34 K CB 1.380 33.345 32.500 -0.892 0.000 1.124 34 K HN 0.209 nan 8.250 nan 0.000 0.451 35 F N 2.931 122.805 119.950 -0.126 0.000 2.438 35 F HA 0.103 4.630 4.527 0.000 0.000 0.356 35 F C 1.671 177.530 175.800 0.100 0.000 1.099 35 F CA -0.459 57.550 58.000 0.016 0.000 1.185 35 F CB 0.521 39.513 39.000 -0.014 0.000 1.115 35 F HN 0.365 nan 8.300 nan 0.000 0.526 36 I N 1.118 121.802 120.570 0.189 0.000 3.172 36 I HA 0.106 4.276 4.170 0.000 0.000 0.278 36 I C 0.500 176.588 176.117 -0.049 0.000 1.174 36 I CA 0.715 62.012 61.300 -0.005 0.000 1.445 36 I CB -0.561 37.329 38.000 -0.183 0.000 1.175 36 I HN 0.474 nan 8.210 nan 0.000 0.447 37 N N 0.111 118.895 118.700 0.140 0.000 2.598 37 N HA 0.472 5.212 4.740 0.000 0.000 0.263 37 N C -1.513 174.149 175.510 0.253 0.000 1.254 37 N CA -0.349 52.711 53.050 0.016 0.000 0.863 37 N CB 3.073 41.539 38.487 -0.035 0.000 1.586 37 N HN -0.152 nan 8.380 nan 0.000 0.491 38 I N 2.913 123.620 120.570 0.228 0.000 2.439 38 I HA 0.294 4.464 4.170 0.000 0.000 0.283 38 I C 0.967 177.160 176.117 0.127 0.000 1.023 38 I CA -0.279 61.059 61.300 0.063 0.000 1.100 38 I CB 1.779 39.671 38.000 -0.180 0.000 1.238 38 I HN 0.428 nan 8.210 nan 0.000 0.445 39 L N 4.231 125.505 121.223 0.084 0.000 2.470 39 L HA 0.345 4.685 4.340 0.000 0.000 0.219 39 L C 0.488 177.451 176.870 0.156 0.000 1.071 39 L CA 0.494 55.414 54.840 0.133 0.000 0.850 39 L CB 0.356 42.469 42.059 0.089 0.000 1.040 39 L HN 0.568 nan 8.230 nan 0.000 0.475 40 E N -0.482 119.771 120.200 0.088 0.000 2.354 40 E HA 0.515 4.865 4.350 0.000 0.000 0.283 40 E C -1.730 174.887 176.600 0.028 0.000 0.938 40 E CA -0.365 56.099 56.400 0.107 0.000 0.777 40 E CB 2.604 32.356 29.700 0.087 0.000 1.222 40 E HN -0.256 nan 8.360 nan 0.000 0.423 41 V N 3.716 123.682 119.914 0.088 0.000 2.841 41 V HA 0.559 4.679 4.120 0.000 0.000 0.310 41 V C -1.098 175.067 176.094 0.118 0.000 1.090 41 V CA -0.899 61.437 62.300 0.060 0.000 0.930 41 V CB 2.237 34.060 31.823 -0.000 0.000 1.014 41 V HN 0.681 nan 8.190 nan 0.000 0.425 42 N N 2.354 121.109 118.700 0.092 0.000 2.549 42 N HA 0.254 4.994 4.740 0.000 0.000 0.281 42 N C 0.437 175.990 175.510 0.071 0.000 1.084 42 N CA -0.326 52.773 53.050 0.082 0.000 0.862 42 N CB 2.304 40.829 38.487 0.064 0.000 1.333 42 N HN 0.858 nan 8.380 nan 0.000 0.523 43 E N 3.025 123.266 120.200 0.068 0.000 2.208 43 E HA 0.027 4.377 4.350 0.000 0.000 0.193 43 E C 1.187 177.809 176.600 0.037 0.000 0.988 43 E CA 0.789 57.218 56.400 0.048 0.000 0.828 43 E CB 0.296 30.020 29.700 0.040 0.000 0.763 43 E HN 0.677 nan 8.360 nan 0.000 0.478 44 I N 0.485 121.078 120.570 0.039 0.000 2.193 44 I HA -0.205 3.965 4.170 0.000 0.000 0.240 44 I C 2.544 178.679 176.117 0.031 0.000 1.084 44 I CA 1.645 62.964 61.300 0.031 0.000 1.365 44 I CB -0.175 37.843 38.000 0.030 0.000 1.064 44 I HN 0.220 nan 8.210 nan 0.000 0.410 45 T N -2.783 111.793 114.554 0.036 0.000 3.100 45 T HA 0.067 4.417 4.350 0.000 0.000 0.253 45 T C 0.791 175.516 174.700 0.041 0.000 1.118 45 T CA -0.118 62.003 62.100 0.035 0.000 1.058 45 T CB -0.234 68.654 68.868 0.034 0.000 0.953 45 T HN 0.267 nan 8.240 nan 0.000 0.515 46 N N 2.086 120.814 118.700 0.046 0.000 2.714 46 N HA -0.127 4.613 4.740 0.000 0.000 0.253 46 N C -0.949 174.601 175.510 0.067 0.000 1.024 46 N CA 0.840 53.923 53.050 0.054 0.000 0.726 46 N CB -1.133 37.382 38.487 0.047 0.000 0.908 46 N HN 0.766 nan 8.380 nan 0.000 0.542 47 E N -0.700 119.541 120.200 0.068 0.000 2.288 47 E HA 0.700 5.050 4.350 0.000 0.000 0.268 47 E C -0.768 175.877 176.600 0.076 0.000 0.885 47 E CA -0.808 55.635 56.400 0.073 0.000 0.767 47 E CB 2.845 32.576 29.700 0.051 0.000 1.220 47 E HN -0.022 nan 8.360 nan 0.000 0.427 48 V N 1.823 121.792 119.914 0.093 0.000 2.841 48 V HA 0.320 4.440 4.120 0.000 0.000 0.310 48 V C -1.623 174.532 176.094 0.102 0.000 1.090 48 V CA -0.618 61.720 62.300 0.064 0.000 0.930 48 V CB 2.357 34.201 31.823 0.035 0.000 1.014 48 V HN 0.667 nan 8.190 nan 0.000 0.425 49 D N 3.298 123.730 120.400 0.052 0.000 2.593 49 D HA 0.685 5.325 4.640 0.000 0.000 0.251 49 D C -1.427 174.933 176.300 0.099 0.000 1.140 49 D CA -0.009 54.039 54.000 0.081 0.000 0.855 49 D CB 2.057 42.886 40.800 0.049 0.000 1.267 49 D HN 0.290 nan 8.370 nan 0.000 0.532 50 V N 3.220 123.260 119.914 0.211 0.000 3.012 50 V HA 0.452 4.572 4.120 0.000 0.000 0.307 50 V C -0.637 175.672 176.094 0.357 0.000 1.166 50 V CA -0.758 61.718 62.300 0.294 0.000 0.974 50 V CB 2.477 34.533 31.823 0.388 0.000 1.040 50 V HN 0.404 nan 8.190 nan 0.000 0.428 51 V N 5.348 125.452 119.914 0.318 0.000 2.448 51 V HA 0.717 4.837 4.120 0.000 0.000 0.295 51 V C -0.780 175.479 176.094 0.276 0.000 1.025 51 V CA -0.519 61.892 62.300 0.185 0.000 0.859 51 V CB 1.277 33.153 31.823 0.089 0.000 0.988 51 V HN 0.783 nan 8.190 nan 0.000 0.431 52 F N 1.732 121.719 119.950 0.061 0.000 2.631 52 F HA 0.802 5.329 4.527 0.000 0.000 0.308 52 F C -1.620 174.211 175.800 0.053 0.000 1.097 52 F CA -1.508 56.422 58.000 -0.115 0.000 0.952 52 F CB 1.245 40.017 39.000 -0.381 0.000 1.307 52 F HN 0.317 nan 8.300 nan 0.000 0.450 53 W N 2.442 123.697 121.300 -0.074 0.000 2.331 53 W HA 0.441 5.101 4.660 0.000 0.000 0.306 53 W C -0.158 176.328 176.519 -0.056 0.000 1.162 53 W CA -0.941 56.319 57.345 -0.142 0.000 1.232 53 W CB 1.202 30.558 29.460 -0.175 0.000 1.235 53 W HN 0.724 nan 8.180 nan 0.000 0.479 54 Q N 2.950 122.843 119.800 0.156 0.000 2.673 54 Q HA 0.092 4.432 4.340 0.000 0.000 0.224 54 Q C 0.079 176.088 176.000 0.015 0.000 1.226 54 Q CA -0.227 55.656 55.803 0.133 0.000 1.019 54 Q CB 0.412 29.249 28.738 0.165 0.000 1.312 54 Q HN 0.479 nan 8.270 nan 0.000 0.566 55 Q N 2.497 122.314 119.800 0.028 0.000 2.300 55 Q HA 0.110 4.450 4.340 0.000 0.000 0.262 55 Q C -1.092 174.949 176.000 0.067 0.000 1.109 55 Q CA 0.341 56.156 55.803 0.021 0.000 0.905 55 Q CB 0.588 29.340 28.738 0.024 0.000 1.280 55 Q HN 0.432 nan 8.270 nan 0.000 0.426 56 T N 3.387 118.011 114.554 0.118 0.000 2.807 56 T HA 0.454 4.804 4.350 0.000 0.000 0.279 56 T C -0.644 174.239 174.700 0.306 0.000 0.993 56 T CA -0.494 61.763 62.100 0.261 0.000 0.970 56 T CB 1.823 70.919 68.868 0.380 0.000 0.950 56 T HN 0.426 nan 8.240 nan 0.000 0.441 57 T N 3.242 118.000 114.554 0.340 0.000 2.912 57 T HA 0.724 5.074 4.350 0.000 0.000 0.299 57 T C -1.665 173.281 174.700 0.410 0.000 1.052 57 T CA -0.706 61.512 62.100 0.196 0.000 0.996 57 T CB 0.867 69.789 68.868 0.091 0.000 1.070 57 T HN 0.764 nan 8.240 nan 0.000 0.465 58 W N 1.029 122.395 121.300 0.110 0.000 2.926 58 W HA 0.758 5.418 4.660 0.000 0.000 0.361 58 W C -1.603 174.979 176.519 0.106 0.000 1.195 58 W CA -0.853 56.567 57.345 0.125 0.000 1.177 58 W CB 0.537 30.123 29.460 0.211 0.000 1.453 58 W HN 0.477 nan 8.180 nan 0.000 0.571 59 S N 1.311 117.180 115.700 0.280 0.000 2.475 59 S HA 0.417 4.887 4.470 0.000 0.000 0.298 59 S C -1.658 173.103 174.600 0.268 0.000 1.119 59 S CA -0.352 57.927 58.200 0.131 0.000 1.085 59 S CB 0.896 64.150 63.200 0.090 0.000 1.028 59 S HN 0.429 nan 8.310 nan 0.000 0.489 60 D N 2.043 122.534 120.400 0.152 0.000 2.402 60 D HA 0.241 4.881 4.640 0.000 0.000 0.252 60 D C 0.732 177.075 176.300 0.071 0.000 1.294 60 D CA -0.433 53.663 54.000 0.159 0.000 0.948 60 D CB 0.749 41.715 40.800 0.277 0.000 1.202 60 D HN 0.439 nan 8.370 nan 0.000 0.561 61 R N 1.047 121.569 120.500 0.036 0.000 2.193 61 R HA -0.095 4.245 4.340 0.000 0.000 0.229 61 R C 1.727 178.046 176.300 0.031 0.000 1.110 61 R CA 1.698 57.806 56.100 0.015 0.000 0.988 61 R CB 0.141 30.441 30.300 -0.000 0.000 0.871 61 R HN 0.480 nan 8.270 nan 0.000 0.458 62 T N -1.935 112.646 114.554 0.044 0.000 3.051 62 T HA -0.031 4.319 4.350 0.000 0.000 0.269 62 T C 1.708 176.461 174.700 0.089 0.000 1.127 62 T CA 0.663 62.795 62.100 0.054 0.000 1.107 62 T CB -0.064 68.829 68.868 0.042 0.000 0.898 62 T HN 0.190 nan 8.240 nan 0.000 0.517 63 L N 0.566 121.856 121.223 0.112 0.000 2.509 63 L HA 0.410 4.750 4.340 0.000 0.000 0.222 63 L C 1.804 178.832 176.870 0.262 0.000 1.123 63 L CA -0.245 54.700 54.840 0.176 0.000 0.856 63 L CB -0.607 41.557 42.059 0.175 0.000 0.985 63 L HN 0.299 nan 8.230 nan 0.000 0.456 64 A N 0.641 123.542 122.820 0.136 0.000 2.483 64 A HA 0.228 4.548 4.320 0.000 0.000 0.238 64 A C -0.741 176.971 177.584 0.215 0.000 1.070 64 A CA 0.021 52.085 52.037 0.044 0.000 0.770 64 A CB -0.132 18.836 19.000 -0.053 0.000 1.008 64 A HN 0.407 nan 8.150 nan 0.000 0.497 65 W N 0.570 121.876 121.300 0.010 0.000 3.062 65 W HA 0.553 5.213 4.660 0.000 0.000 0.336 65 W C -0.759 175.770 176.519 0.017 0.000 1.224 65 W CA -1.103 56.252 57.345 0.015 0.000 1.159 65 W CB 0.721 30.193 29.460 0.019 0.000 1.454 65 W HN 0.681 nan 8.180 nan 0.000 0.569 66 N N 1.252 120.077 118.700 0.208 0.000 2.416 66 N HA 0.155 4.895 4.740 0.000 0.000 0.265 66 N C 0.707 176.344 175.510 0.210 0.000 1.195 66 N CA 0.278 53.398 53.050 0.118 0.000 0.943 66 N CB 0.754 39.315 38.487 0.124 0.000 1.115 66 N HN 0.573 nan 8.380 nan 0.000 0.481 67 S N 1.607 117.334 115.700 0.045 0.000 2.677 67 S HA 0.037 4.507 4.470 0.000 0.000 0.246 67 S C 1.441 176.111 174.600 0.118 0.000 1.005 67 S CA -0.500 57.770 58.200 0.117 0.000 1.062 67 S CB 0.320 63.488 63.200 -0.054 0.000 0.778 67 S HN 0.483 nan 8.310 nan 0.000 0.461 68 S N 1.730 117.521 115.700 0.152 0.000 2.344 68 S HA -0.093 4.377 4.470 0.000 0.000 0.217 68 S C 0.432 175.122 174.600 0.149 0.000 1.033 68 S CA 1.133 59.434 58.200 0.168 0.000 1.017 68 S CB -0.321 63.040 63.200 0.267 0.000 0.941 68 S HN 0.832 nan 8.310 nan 0.000 0.430 69 H N 0.351 119.462 119.070 0.068 0.000 2.429 69 H HA 0.634 5.190 4.556 0.000 0.000 0.237 69 H C -0.814 174.559 175.328 0.075 0.000 1.378 69 H CA -0.375 55.708 56.048 0.058 0.000 1.170 69 H CB 0.420 30.206 29.762 0.041 0.000 1.671 69 H HN 0.048 nan 8.280 nan 0.000 0.541 70 S N 0.494 116.309 115.700 0.192 0.000 2.596 70 S HA 0.430 4.900 4.470 0.000 0.000 0.270 70 S C -2.657 172.070 174.600 0.212 0.000 1.155 70 S CA -1.332 56.987 58.200 0.198 0.000 0.827 70 S CB 1.871 65.234 63.200 0.270 0.000 1.130 70 S HN 0.088 nan 8.310 nan 0.000 0.467 71 P HA 0.192 nan 4.420 nan 0.000 0.267 71 P C 0.083 177.596 177.300 0.356 0.000 1.200 71 P CA 0.065 63.288 63.100 0.206 0.000 0.772 71 P CB 0.388 32.168 31.700 0.133 0.000 0.855 72 D N 0.897 121.429 120.400 0.220 0.000 2.224 72 D HA -0.083 4.557 4.640 0.000 0.000 0.205 72 D C 0.031 176.471 176.300 0.234 0.000 0.965 72 D CA 1.385 55.479 54.000 0.155 0.000 0.852 72 D CB 0.413 41.245 40.800 0.053 0.000 0.947 72 D HN 0.400 nan 8.370 nan 0.000 0.494 73 Q N -0.718 119.268 119.800 0.310 0.000 2.377 73 Q HA 0.498 4.838 4.340 0.000 0.000 0.279 73 Q C -1.396 174.750 176.000 0.243 0.000 1.049 73 Q CA -0.999 54.981 55.803 0.295 0.000 0.825 73 Q CB 3.174 31.989 28.738 0.129 0.000 1.401 73 Q HN -0.015 nan 8.270 nan 0.000 0.404 74 V N -2.098 117.948 119.914 0.220 0.000 3.040 74 V HA 0.770 4.890 4.120 0.000 0.000 0.312 74 V C -0.631 175.496 176.094 0.056 0.000 1.115 74 V CA -0.746 61.595 62.300 0.069 0.000 0.998 74 V CB 2.183 33.973 31.823 -0.054 0.000 1.042 74 V HN 0.671 nan 8.190 nan 0.000 0.433 75 S N 1.240 116.952 115.700 0.020 0.000 2.480 75 S HA 0.817 5.287 4.470 0.000 0.000 0.286 75 S C -0.479 174.124 174.600 0.004 0.000 1.180 75 S CA -0.465 57.744 58.200 0.015 0.000 1.075 75 S CB 1.316 64.521 63.200 0.008 0.000 0.996 75 S HN 0.822 nan 8.310 nan 0.000 0.487 76 V N 5.153 125.072 119.914 0.007 0.000 2.709 76 V HA 0.419 4.539 4.120 0.000 0.000 0.308 76 V C -2.543 173.545 176.094 -0.010 0.000 1.062 76 V CA -2.342 59.958 62.300 -0.001 0.000 0.901 76 V CB 1.887 33.717 31.823 0.011 0.000 1.003 76 V HN 0.592 nan 8.190 nan 0.000 0.425 77 P HA 0.172 nan 4.420 nan 0.000 0.265 77 P C 1.155 178.423 177.300 -0.054 0.000 1.193 77 P CA 0.011 63.093 63.100 -0.029 0.000 0.765 77 P CB 0.422 32.109 31.700 -0.021 0.000 0.823 78 I N 1.052 121.555 120.570 -0.112 0.000 2.567 78 I HA -0.210 3.960 4.170 0.000 0.000 0.257 78 I C 1.689 177.745 176.117 -0.102 0.000 1.184 78 I CA 1.758 62.954 61.300 -0.172 0.000 1.451 78 I CB -0.888 36.875 38.000 -0.394 0.000 1.089 78 I HN 0.243 nan 8.210 nan 0.000 0.441 79 S N 0.506 116.164 115.700 -0.070 0.000 2.469 79 S HA -0.068 4.402 4.470 0.000 0.000 0.238 79 S C 1.741 176.332 174.600 -0.015 0.000 0.998 79 S CA 1.212 59.388 58.200 -0.041 0.000 0.957 79 S CB -0.645 62.536 63.200 -0.031 0.000 0.764 79 S HN 0.534 nan 8.310 nan 0.000 0.514 80 S N 0.900 116.595 115.700 -0.008 0.000 2.605 80 S HA 0.467 4.937 4.470 0.000 0.000 0.217 80 S C 0.071 174.700 174.600 0.049 0.000 0.958 80 S CA -0.333 57.875 58.200 0.013 0.000 0.919 80 S CB -0.233 62.969 63.200 0.004 0.000 0.780 80 S HN 0.445 nan 8.310 nan 0.000 0.507 81 L N -0.306 120.954 121.223 0.062 0.000 2.371 81 L HA 0.549 4.889 4.340 0.000 0.000 0.262 81 L C -0.743 176.235 176.870 0.180 0.000 1.006 81 L CA -1.043 53.888 54.840 0.151 0.000 0.818 81 L CB 1.257 43.425 42.059 0.183 0.000 1.354 81 L HN 0.278 nan 8.230 nan 0.000 0.415 82 W N 2.586 123.945 121.300 0.100 0.000 2.251 82 W HA 0.480 5.140 4.660 0.000 0.000 0.327 82 W C -1.064 175.476 176.519 0.035 0.000 1.361 82 W CA 0.067 57.440 57.345 0.047 0.000 1.234 82 W CB 0.709 30.186 29.460 0.028 0.000 1.212 82 W HN 0.098 nan 8.180 nan 0.000 0.557 83 V N 8.982 128.270 119.914 -1.043 0.000 2.656 83 V HA 0.385 4.505 4.120 0.000 0.000 0.307 83 V C -1.715 173.182 176.094 -1.994 0.000 1.051 83 V CA -2.171 59.379 62.300 -1.249 0.000 0.893 83 V CB 1.921 33.401 31.823 -0.572 0.000 0.999 83 V HN 0.476 nan 8.190 nan 0.000 0.426 84 P HA 0.107 nan 4.420 nan 0.000 0.268 84 P C -0.528 176.460 177.300 -0.521 0.000 1.205 84 P CA -0.070 62.320 63.100 -1.182 0.000 0.771 84 P CB 0.513 31.775 31.700 -0.729 0.000 0.858 85 D N 3.454 123.737 120.400 -0.194 0.000 2.934 85 D HA 0.054 4.694 4.640 0.000 0.000 0.237 85 D C 0.169 176.516 176.300 0.077 0.000 1.158 85 D CA -0.080 53.905 54.000 -0.024 0.000 0.971 85 D CB -0.726 40.136 40.800 0.103 0.000 1.123 85 D HN 0.275 nan 8.370 nan 0.000 0.467 86 L N 0.386 121.625 121.223 0.026 0.000 2.426 86 L HA 0.464 4.804 4.340 0.000 0.000 0.271 86 L C 0.579 177.514 176.870 0.108 0.000 1.169 86 L CA -0.421 54.478 54.840 0.099 0.000 0.836 86 L CB 0.883 42.981 42.059 0.066 0.000 1.112 86 L HN 0.257 nan 8.230 nan 0.000 0.465 87 A N 2.469 125.394 122.820 0.176 0.000 2.449 87 A HA 0.783 5.103 4.320 0.000 0.000 0.302 87 A C -0.575 177.124 177.584 0.192 0.000 1.048 87 A CA -0.581 51.533 52.037 0.129 0.000 0.708 87 A CB 1.641 20.642 19.000 0.003 0.000 1.274 87 A HN 0.735 nan 8.150 nan 0.000 0.410 88 A N 1.452 124.370 122.820 0.163 0.000 2.310 88 A HA 0.525 4.845 4.320 0.000 0.000 0.300 88 A C 0.305 178.058 177.584 0.282 0.000 1.269 88 A CA -0.390 51.764 52.037 0.195 0.000 0.909 88 A CB -0.397 18.818 19.000 0.358 0.000 1.144 88 A HN 0.781 nan 8.150 nan 0.000 0.540 89 Y N 2.253 122.649 120.300 0.159 0.000 2.207 89 Y HA -0.196 4.354 4.550 0.000 0.000 0.287 89 Y C 1.991 177.967 175.900 0.126 0.000 1.156 89 Y CA 1.854 60.048 58.100 0.157 0.000 1.182 89 Y CB -0.499 38.064 38.460 0.171 0.000 0.979 89 Y HN 0.842 nan 8.280 nan 0.000 0.521 90 N N 0.355 119.251 118.700 0.328 0.000 2.276 90 N HA 0.209 4.949 4.740 0.000 0.000 0.212 90 N C 0.139 175.820 175.510 0.285 0.000 1.127 90 N CA 0.378 53.586 53.050 0.264 0.000 0.834 90 N CB -0.387 38.238 38.487 0.230 0.000 1.014 90 N HN 0.069 nan 8.380 nan 0.000 0.491 91 A N 1.039 123.991 122.820 0.219 0.000 2.407 91 A HA 0.456 4.776 4.320 0.000 0.000 0.248 91 A C 1.065 178.590 177.584 -0.098 0.000 1.082 91 A CA -0.556 51.434 52.037 -0.080 0.000 0.785 91 A CB -0.032 18.866 19.000 -0.169 0.000 1.020 91 A HN 0.506 nan 8.150 nan 0.000 0.489 92 I N -0.520 119.945 120.570 -0.175 0.000 4.225 92 I HA 0.314 4.484 4.170 0.000 0.000 0.327 92 I C 0.257 176.296 176.117 -0.129 0.000 1.422 92 I CA 0.193 61.429 61.300 -0.107 0.000 1.150 92 I CB -0.044 37.922 38.000 -0.057 0.000 1.192 92 I HN 0.465 nan 8.210 nan 0.000 0.440 93 S N 1.011 116.599 115.700 -0.187 0.000 2.618 93 S HA 0.549 5.019 4.470 0.000 0.000 0.277 93 S C -0.594 173.911 174.600 -0.159 0.000 1.138 93 S CA -0.881 57.228 58.200 -0.151 0.000 0.844 93 S CB 1.933 65.049 63.200 -0.140 0.000 1.127 93 S HN 0.354 nan 8.310 nan 0.000 0.474 94 K N 0.439 120.767 120.400 -0.120 0.000 2.237 94 K HA 0.433 4.753 4.320 0.000 0.000 0.270 94 K C -2.648 173.892 176.600 -0.099 0.000 1.015 94 K CA -1.526 54.695 56.287 -0.110 0.000 0.949 94 K CB -0.531 31.914 32.500 -0.092 0.000 0.976 94 K HN 0.370 nan 8.250 nan 0.000 0.472 95 P HA -0.027 nan 4.420 nan 0.000 0.266 95 P C -0.956 176.305 177.300 -0.066 0.000 1.215 95 P CA 0.253 63.316 63.100 -0.061 0.000 0.763 95 P CB 0.505 32.193 31.700 -0.020 0.000 0.806 96 E N 3.039 123.193 120.200 -0.076 0.000 2.052 96 E HA 0.196 4.546 4.350 0.000 0.000 0.283 96 E C -0.576 175.978 176.600 -0.077 0.000 1.071 96 E CA -0.634 55.727 56.400 -0.065 0.000 0.851 96 E CB 0.482 30.148 29.700 -0.057 0.000 1.066 96 E HN 0.179 nan 8.360 nan 0.000 0.396 97 V N 7.119 126.999 119.914 -0.057 0.000 2.427 97 V HA 0.005 4.125 4.120 0.000 0.000 0.268 97 V C 1.296 177.362 176.094 -0.047 0.000 1.046 97 V CA 0.142 62.407 62.300 -0.057 0.000 0.970 97 V CB 0.869 32.684 31.823 -0.014 0.000 1.001 97 V HN 0.777 nan 8.190 nan 0.000 0.476 98 L N 3.701 124.888 121.223 -0.060 0.000 2.375 98 L HA 0.099 4.439 4.340 0.000 0.000 0.215 98 L C 1.243 178.091 176.870 -0.036 0.000 1.108 98 L CA 0.499 55.316 54.840 -0.039 0.000 0.830 98 L CB -0.231 41.812 42.059 -0.027 0.000 0.959 98 L HN 0.807 nan 8.230 nan 0.000 0.457 99 T N -2.860 111.663 114.554 -0.052 0.000 2.952 99 T HA 0.517 4.867 4.350 0.000 0.000 0.286 99 T C -2.524 172.162 174.700 -0.023 0.000 1.024 99 T CA -2.077 59.988 62.100 -0.058 0.000 1.029 99 T CB 1.108 69.902 68.868 -0.123 0.000 1.094 99 T HN -0.241 nan 8.240 nan 0.000 0.515 100 P HA 0.093 nan 4.420 nan 0.000 0.264 100 P C -0.147 177.186 177.300 0.054 0.000 1.183 100 P CA -0.102 63.002 63.100 0.007 0.000 0.763 100 P CB 0.237 31.934 31.700 -0.005 0.000 0.807 101 Q N 2.704 122.543 119.800 0.064 0.000 3.247 101 Q HA 0.242 4.582 4.340 0.000 0.000 0.326 101 Q C -0.405 175.629 176.000 0.057 0.000 1.402 101 Q CA 0.163 56.030 55.803 0.107 0.000 0.994 101 Q CB -0.059 28.703 28.738 0.039 0.000 1.647 101 Q HN 0.470 nan 8.270 nan 0.000 0.523 102 L N 0.337 121.627 121.223 0.111 0.000 2.381 102 L HA 0.770 5.110 4.340 0.000 0.000 0.268 102 L C -0.415 176.532 176.870 0.127 0.000 0.997 102 L CA -0.912 53.962 54.840 0.057 0.000 0.818 102 L CB 1.953 44.032 42.059 0.033 0.000 1.310 102 L HN 0.213 nan 8.230 nan 0.000 0.416 103 A N 2.439 125.294 122.820 0.058 0.000 2.330 103 A HA 0.829 5.149 4.320 0.000 0.000 0.329 103 A C -0.835 176.770 177.584 0.034 0.000 1.135 103 A CA -0.630 51.461 52.037 0.090 0.000 0.817 103 A CB 1.686 20.690 19.000 0.006 0.000 1.269 103 A HN 0.664 nan 8.150 nan 0.000 0.469 104 R N 0.555 121.064 120.500 0.016 0.000 2.255 104 R HA 0.575 4.915 4.340 0.000 0.000 0.326 104 R C -1.497 174.793 176.300 -0.017 0.000 0.986 104 R CA -0.139 55.965 56.100 0.006 0.000 0.847 104 R CB 0.947 31.246 30.300 -0.002 0.000 1.111 104 R HN 0.436 nan 8.270 nan 0.000 0.452 105 V N 5.505 125.445 119.914 0.044 0.000 2.448 105 V HA 0.439 4.559 4.120 0.000 0.000 0.295 105 V C -0.291 175.890 176.094 0.144 0.000 1.025 105 V CA -0.852 61.492 62.300 0.073 0.000 0.859 105 V CB 1.869 33.791 31.823 0.165 0.000 0.988 105 V HN 0.506 nan 8.190 nan 0.000 0.431 106 V N 3.787 123.697 119.914 -0.007 0.000 2.716 106 V HA 0.239 4.359 4.120 0.000 0.000 0.304 106 V C 1.530 177.347 176.094 -0.461 0.000 1.053 106 V CA 0.401 62.630 62.300 -0.118 0.000 0.984 106 V CB 1.804 33.547 31.823 -0.133 0.000 1.021 106 V HN 1.062 nan 8.190 nan 0.000 0.467 107 S N 1.603 116.778 115.700 -0.875 0.000 2.419 107 S HA -0.204 4.266 4.470 0.000 0.000 0.235 107 S C 1.192 175.245 174.600 -0.912 0.000 1.019 107 S CA 1.538 58.679 58.200 -1.765 0.000 0.982 107 S CB -0.512 61.834 63.200 -1.423 0.000 0.789 107 S HN 0.979 nan 8.310 nan 0.000 0.490 108 D N 0.159 120.266 120.400 -0.489 0.000 2.349 108 D HA 0.273 4.913 4.640 0.000 0.000 0.224 108 D C 1.417 177.600 176.300 -0.195 0.000 1.029 108 D CA 0.661 54.492 54.000 -0.282 0.000 0.879 108 D CB -0.594 40.093 40.800 -0.188 0.000 0.906 108 D HN 0.644 nan 8.370 nan 0.000 0.528 109 G N -0.406 108.272 108.800 -0.204 0.000 2.179 109 G HA2 -0.259 3.701 3.960 0.000 0.000 0.220 109 G HA3 -0.259 3.701 3.960 0.000 0.000 0.220 109 G C -0.037 174.801 174.900 -0.104 0.000 0.990 109 G CA -0.133 44.909 45.100 -0.097 0.000 0.646 109 G HN 0.374 nan 8.290 nan 0.000 0.517 110 E N 0.369 120.485 120.200 -0.140 0.000 2.384 110 E HA 0.512 4.862 4.350 0.000 0.000 0.266 110 E C 0.291 176.743 176.600 -0.247 0.000 1.012 110 E CA 0.052 56.349 56.400 -0.171 0.000 0.901 110 E CB 1.260 30.882 29.700 -0.130 0.000 0.967 110 E HN 0.393 nan 8.360 nan 0.000 0.435 111 V N 4.781 124.421 119.914 -0.458 0.000 2.495 111 V HA 0.421 4.541 4.120 0.000 0.000 0.298 111 V C -0.738 175.018 176.094 -0.563 0.000 1.031 111 V CA -1.029 60.898 62.300 -0.621 0.000 0.871 111 V CB 1.503 32.587 31.823 -1.231 0.000 0.988 111 V HN 0.517 nan 8.190 nan 0.000 0.432 112 L N 5.313 126.353 121.223 -0.305 0.000 2.342 112 L HA 0.640 4.980 4.340 0.000 0.000 0.276 112 L C -1.448 175.413 176.870 -0.015 0.000 0.997 112 L CA -0.266 54.486 54.840 -0.146 0.000 0.838 112 L CB 1.243 43.261 42.059 -0.069 0.000 1.224 112 L HN 0.667 nan 8.230 nan 0.000 0.416 113 Y N 6.115 126.366 120.300 -0.082 0.000 2.341 113 Y HA 0.667 5.217 4.550 0.000 0.000 0.338 113 Y C -0.869 175.053 175.900 0.036 0.000 0.965 113 Y CA -1.291 56.822 58.100 0.023 0.000 1.108 113 Y CB 1.793 40.358 38.460 0.175 0.000 1.180 113 Y HN 0.735 nan 8.280 nan 0.000 0.458 114 M N 10.590 129.972 119.600 -0.363 0.000 1.962 114 M HA 0.384 4.864 4.480 0.000 0.000 0.227 114 M C -3.030 172.951 176.300 -0.532 0.000 0.890 114 M CA -1.675 53.396 55.300 -0.381 0.000 0.843 114 M CB 0.962 33.427 32.600 -0.226 0.000 1.894 114 M HN 0.384 nan 8.290 nan 0.000 0.359 115 P HA 0.201 nan 4.420 nan 0.000 0.277 115 P C -0.805 176.303 177.300 -0.319 0.000 1.240 115 P CA -0.198 62.601 63.100 -0.502 0.000 0.798 115 P CB 1.543 32.927 31.700 -0.528 0.000 0.979 116 S N 1.784 117.337 115.700 -0.245 0.000 2.475 116 S HA 0.497 4.967 4.470 0.000 0.000 0.281 116 S C -0.228 174.257 174.600 -0.192 0.000 1.198 116 S CA -0.665 57.484 58.200 -0.084 0.000 1.063 116 S CB -0.594 62.628 63.200 0.037 0.000 0.972 116 S HN 0.251 nan 8.310 nan 0.000 0.486 117 I N 4.536 124.869 120.570 -0.395 0.000 2.498 117 I HA 0.453 4.623 4.170 0.000 0.000 0.290 117 I C 0.021 175.840 176.117 -0.498 0.000 1.032 117 I CA -0.759 60.238 61.300 -0.506 0.000 1.073 117 I CB 2.040 39.606 38.000 -0.722 0.000 1.251 117 I HN 0.539 nan 8.210 nan 0.000 0.426 118 R N 5.877 126.246 120.500 -0.220 0.000 2.294 118 R HA 0.564 4.904 4.340 0.000 0.000 0.319 118 R C -1.038 175.231 176.300 -0.051 0.000 0.984 118 R CA -0.261 55.788 56.100 -0.085 0.000 0.861 118 R CB 1.370 31.649 30.300 -0.034 0.000 1.104 118 R HN 0.728 nan 8.270 nan 0.000 0.451 119 Q N 3.183 123.013 119.800 0.050 0.000 2.386 119 Q HA 0.306 4.646 4.340 0.000 0.000 0.274 119 Q C -1.407 174.476 176.000 -0.196 0.000 1.011 119 Q CA -0.866 54.883 55.803 -0.089 0.000 0.867 119 Q CB 1.822 30.513 28.738 -0.079 0.000 1.409 119 Q HN 0.615 nan 8.270 nan 0.000 0.395 120 R N 1.927 122.202 120.500 -0.375 0.000 2.486 120 R HA 0.610 4.950 4.340 0.000 0.000 0.286 120 R C -0.950 174.988 176.300 -0.604 0.000 0.999 120 R CA -0.221 55.708 56.100 -0.286 0.000 0.993 120 R CB 0.950 31.172 30.300 -0.130 0.000 1.084 120 R HN 0.348 nan 8.270 nan 0.000 0.487 121 F N -0.692 119.278 119.950 0.033 0.000 2.603 121 F HA 0.289 4.816 4.527 0.000 0.000 0.317 121 F C 0.340 176.154 175.800 0.022 0.000 1.066 121 F CA -0.931 57.085 58.000 0.028 0.000 0.941 121 F CB 2.170 41.181 39.000 0.019 0.000 1.291 121 F HN 0.312 nan 8.300 nan 0.000 0.472 122 S N 2.017 117.848 115.700 0.219 0.000 2.420 122 S HA 0.758 5.228 4.470 0.000 0.000 0.313 122 S C -0.694 173.991 174.600 0.141 0.000 1.079 122 S CA -0.309 57.974 58.200 0.140 0.000 1.104 122 S CB -0.176 63.083 63.200 0.099 0.000 0.969 122 S HN 0.910 nan 8.310 nan 0.000 0.471 123 c N 2.401 121.068 118.600 0.111 0.000 3.284 123 c HA 0.611 5.181 4.570 0.000 0.000 0.348 123 c C -0.766 173.362 174.090 0.064 0.000 1.448 123 c CA -0.969 55.407 56.329 0.079 0.000 1.223 123 c CB 0.471 43.016 42.510 0.059 0.000 1.588 123 c HN 0.649 nan 8.230 nan 0.000 0.451 124 D N 0.699 121.126 120.400 0.044 0.000 2.342 124 D HA 0.351 4.991 4.640 0.000 0.000 0.260 124 D C 0.821 177.135 176.300 0.023 0.000 1.278 124 D CA 0.215 54.230 54.000 0.025 0.000 0.910 124 D CB 0.983 41.787 40.800 0.006 0.000 1.079 124 D HN 0.462 nan 8.370 nan 0.000 0.496 125 V N 2.648 122.576 119.914 0.024 0.000 3.660 125 V HA -0.018 4.102 4.120 0.000 0.000 0.276 125 V C 1.065 177.126 176.094 -0.055 0.000 1.317 125 V CA 0.307 62.612 62.300 0.008 0.000 1.097 125 V CB -0.493 31.368 31.823 0.064 0.000 0.863 125 V HN 0.649 nan 8.190 nan 0.000 0.438 126 S N 1.481 117.158 115.700 -0.038 0.000 2.558 126 S HA 0.307 4.777 4.470 0.000 0.000 0.291 126 S C 1.337 175.885 174.600 -0.087 0.000 1.306 126 S CA 0.543 58.716 58.200 -0.045 0.000 1.056 126 S CB 0.467 63.650 63.200 -0.028 0.000 0.836 126 S HN 1.521 nan 8.310 nan 0.000 0.504 127 G N 1.299 110.053 108.800 -0.077 0.000 2.153 127 G HA2 -0.275 3.685 3.960 0.000 0.000 0.252 127 G HA3 -0.275 3.685 3.960 0.000 0.000 0.252 127 G C 0.527 175.340 174.900 -0.145 0.000 0.994 127 G CA 0.211 45.255 45.100 -0.094 0.000 0.698 127 G HN 1.482 nan 8.290 nan 0.000 0.521 128 V N -0.300 119.516 119.914 -0.163 0.000 2.594 128 V HA -0.011 4.109 4.120 0.000 0.000 0.253 128 V C 1.956 178.001 176.094 -0.080 0.000 1.069 128 V CA 2.878 65.046 62.300 -0.220 0.000 1.082 128 V CB -0.041 31.696 31.823 -0.143 0.000 0.680 128 V HN 0.411 nan 8.190 nan 0.000 0.469 129 D N -0.442 119.937 120.400 -0.034 0.000 2.336 129 D HA 0.128 4.768 4.640 0.000 0.000 0.228 129 D C 0.501 176.785 176.300 -0.027 0.000 1.120 129 D CA 0.185 54.179 54.000 -0.010 0.000 0.839 129 D CB 0.145 40.949 40.800 0.006 0.000 0.932 129 D HN 0.484 nan 8.370 nan 0.000 0.509 130 T N -0.867 113.657 114.554 -0.050 0.000 2.936 130 T HA 0.176 4.526 4.350 0.000 0.000 0.282 130 T C 1.261 175.932 174.700 -0.048 0.000 1.003 130 T CA -0.662 61.410 62.100 -0.047 0.000 1.005 130 T CB 1.652 70.488 68.868 -0.054 0.000 1.097 130 T HN -0.104 nan 8.240 nan 0.000 0.532 131 E N 0.794 120.971 120.200 -0.038 0.000 2.058 131 E HA -0.116 4.234 4.350 0.000 0.000 0.194 131 E C 2.249 178.821 176.600 -0.046 0.000 0.997 131 E CA 1.327 57.706 56.400 -0.035 0.000 0.801 131 E CB -0.190 29.494 29.700 -0.026 0.000 0.746 131 E HN 0.405 nan 8.360 nan 0.000 0.450 132 S N -0.571 115.097 115.700 -0.053 0.000 2.402 132 S HA 0.072 4.542 4.470 0.000 0.000 0.229 132 S C 0.938 175.483 174.600 -0.092 0.000 1.021 132 S CA 0.673 58.836 58.200 -0.061 0.000 0.974 132 S CB -0.471 62.695 63.200 -0.057 0.000 0.800 132 S HN 0.552 nan 8.310 nan 0.000 0.484 133 G N 0.534 109.263 108.800 -0.119 0.000 2.795 133 G HA2 0.129 4.089 3.960 0.000 0.000 0.664 133 G HA3 0.129 4.089 3.960 0.000 0.000 0.664 133 G C -0.307 174.436 174.900 -0.262 0.000 1.381 133 G CA -0.740 44.239 45.100 -0.203 0.000 0.853 133 G HN 0.786 nan 8.290 nan 0.000 0.545 134 A N -0.305 122.233 122.820 -0.471 0.000 2.322 134 A HA 0.813 5.133 4.320 0.000 0.000 0.269 134 A C 0.642 178.027 177.584 -0.331 0.000 1.094 134 A CA 0.797 52.567 52.037 -0.444 0.000 0.807 134 A CB 0.815 19.427 19.000 -0.645 0.000 1.047 134 A HN 1.609 nan 8.150 nan 0.000 0.487 135 T N 1.556 116.021 114.554 -0.149 0.000 2.893 135 T HA 0.335 4.685 4.350 0.000 0.000 0.324 135 T C -0.682 174.018 174.700 -0.001 0.000 1.082 135 T CA -0.176 61.890 62.100 -0.056 0.000 0.983 135 T CB 0.291 69.127 68.868 -0.053 0.000 1.005 135 T HN 0.771 nan 8.240 nan 0.000 0.475 136 c N 5.736 124.375 118.600 0.065 0.000 2.285 136 c HA 0.600 5.170 4.570 0.000 0.000 0.335 136 c C 0.237 174.290 174.090 -0.062 0.000 1.267 136 c CA -0.803 55.548 56.329 0.037 0.000 1.762 136 c CB -0.880 41.687 42.510 0.095 0.000 2.365 136 c HN 0.850 nan 8.230 nan 0.000 0.527 137 R N 5.250 125.717 120.500 -0.055 0.000 2.255 137 R HA 0.649 4.989 4.340 0.000 0.000 0.326 137 R C -0.888 175.340 176.300 -0.120 0.000 0.986 137 R CA -0.202 55.853 56.100 -0.076 0.000 0.847 137 R CB 1.172 31.452 30.300 -0.032 0.000 1.111 137 R HN 0.713 nan 8.270 nan 0.000 0.452 138 I N 2.715 123.167 120.570 -0.198 0.000 2.378 138 I HA 0.279 4.449 4.170 0.000 0.000 0.291 138 I C -0.185 175.811 176.117 -0.202 0.000 0.992 138 I CA -0.624 60.500 61.300 -0.293 0.000 1.154 138 I CB 1.719 39.360 38.000 -0.598 0.000 1.315 138 I HN 0.295 nan 8.210 nan 0.000 0.448 139 K N 6.705 127.010 120.400 -0.158 0.000 2.213 139 K HA 0.682 5.002 4.320 0.000 0.000 0.270 139 K C -1.146 175.215 176.600 -0.398 0.000 1.002 139 K CA -0.303 55.828 56.287 -0.260 0.000 0.868 139 K CB 1.248 33.601 32.500 -0.245 0.000 1.093 139 K HN 0.474 nan 8.250 nan 0.000 0.454 140 I N 2.601 122.950 120.570 -0.368 0.000 2.466 140 I HA 0.543 4.713 4.170 0.000 0.000 0.289 140 I C 0.100 176.085 176.117 -0.219 0.000 1.026 140 I CA -0.573 60.573 61.300 -0.257 0.000 1.078 140 I CB 2.202 40.141 38.000 -0.103 0.000 1.249 140 I HN 0.734 nan 8.210 nan 0.000 0.429 141 G N 2.685 111.435 108.800 -0.083 0.000 2.645 141 G HA2 0.391 4.351 3.960 0.000 0.000 0.292 141 G HA3 0.391 4.351 3.960 0.000 0.000 0.292 141 G C -1.470 173.635 174.900 0.342 0.000 1.415 141 G CA -0.536 44.667 45.100 0.171 0.000 0.785 141 G HN 0.434 nan 8.290 nan 0.000 0.483 142 S N -0.484 115.422 115.700 0.344 0.000 2.549 142 S HA 0.102 4.572 4.470 0.000 0.000 0.283 142 S C 0.881 175.721 174.600 0.400 0.000 1.320 142 S CA -0.285 58.127 58.200 0.354 0.000 1.058 142 S CB 0.254 63.668 63.200 0.358 0.000 0.882 142 S HN 0.564 nan 8.310 nan 0.000 0.498 143 W N 3.716 125.089 121.300 0.121 0.000 2.523 143 W HA -0.054 4.606 4.660 0.000 0.000 0.278 143 W C 1.421 177.913 176.519 -0.044 0.000 1.236 143 W CA 1.338 58.686 57.345 0.004 0.000 1.306 143 W CB -0.041 29.409 29.460 -0.017 0.000 1.101 143 W HN 0.916 nan 8.180 nan 0.000 0.577 144 T N -4.250 110.338 114.554 0.057 0.000 3.016 144 T HA 0.165 4.515 4.350 0.000 0.000 0.271 144 T C -0.491 174.157 174.700 -0.086 0.000 0.968 144 T CA -0.139 61.906 62.100 -0.093 0.000 0.891 144 T CB -0.226 68.552 68.868 -0.149 0.000 1.149 144 T HN -0.058 nan 8.240 nan 0.000 0.524 145 H N 2.681 121.852 119.070 0.169 0.000 2.556 145 H HA 0.514 5.070 4.556 0.000 0.000 0.310 145 H C 0.383 175.735 175.328 0.041 0.000 1.057 145 H CA -0.847 55.204 56.048 0.005 0.000 1.264 145 H CB 0.631 30.410 29.762 0.028 0.000 1.404 145 H HN 0.513 nan 8.280 nan 0.000 0.462 146 H N -0.342 118.752 119.070 0.041 0.000 2.430 146 H HA 0.090 4.646 4.556 0.000 0.000 0.359 146 H C 1.346 176.607 175.328 -0.112 0.000 1.672 146 H CA -0.304 55.512 56.048 -0.385 0.000 1.445 146 H CB 0.365 29.756 29.762 -0.619 0.000 1.642 146 H HN 0.523 nan 8.280 nan 0.000 0.593 147 S N -0.968 114.795 115.700 0.106 0.000 2.453 147 S HA -0.073 4.397 4.470 0.000 0.000 0.231 147 S C 1.567 176.238 174.600 0.119 0.000 1.005 147 S CA 0.430 58.684 58.200 0.091 0.000 0.949 147 S CB -0.268 62.951 63.200 0.033 0.000 0.774 147 S HN 0.619 nan 8.310 nan 0.000 0.510 148 R N 0.763 121.404 120.500 0.235 0.000 2.323 148 R HA 0.200 4.540 4.340 0.000 0.000 0.198 148 R C 1.533 177.897 176.300 0.106 0.000 0.988 148 R CA 0.947 57.142 56.100 0.159 0.000 1.041 148 R CB -0.021 30.365 30.300 0.143 0.000 0.926 148 R HN 0.635 nan 8.270 nan 0.000 0.476 149 E N -0.482 119.752 120.200 0.055 0.000 2.399 149 E HA 0.233 4.583 4.350 0.000 0.000 0.206 149 E C 0.072 176.625 176.600 -0.079 0.000 0.812 149 E CA 0.241 56.602 56.400 -0.065 0.000 1.138 149 E CB 0.967 30.577 29.700 -0.150 0.000 1.140 149 E HN 0.053 nan 8.360 nan 0.000 0.536 150 I N 1.640 122.215 120.570 0.008 0.000 2.533 150 I HA 0.178 4.348 4.170 0.000 0.000 0.290 150 I C -0.679 175.494 176.117 0.092 0.000 1.056 150 I CA -0.750 60.582 61.300 0.054 0.000 1.057 150 I CB 2.150 40.218 38.000 0.113 0.000 1.240 150 I HN -0.040 nan 8.210 nan 0.000 0.423 151 S N 5.903 121.655 115.700 0.086 0.000 2.537 151 S HA 0.839 5.309 4.470 0.000 0.000 0.301 151 S C -0.572 174.089 174.600 0.103 0.000 1.092 151 S CA -0.635 57.619 58.200 0.090 0.000 1.048 151 S CB 2.047 65.288 63.200 0.070 0.000 1.053 151 S HN 0.490 nan 8.310 nan 0.000 0.501 152 V N -0.777 119.197 119.914 0.101 0.000 2.680 152 V HA 0.884 5.004 4.120 0.000 0.000 0.309 152 V C -1.544 174.594 176.094 0.074 0.000 1.052 152 V CA -0.703 61.654 62.300 0.096 0.000 0.908 152 V CB 1.418 33.299 31.823 0.097 0.000 1.001 152 V HN 0.907 nan 8.190 nan 0.000 0.431 153 D N 3.872 124.314 120.400 0.070 0.000 2.859 153 D HA 0.591 5.231 4.640 0.000 0.000 0.223 153 D C -3.037 173.290 176.300 0.046 0.000 1.218 153 D CA -0.790 53.242 54.000 0.053 0.000 0.850 153 D CB 3.008 43.841 40.800 0.055 0.000 1.656 153 D HN 0.576 nan 8.370 nan 0.000 0.484 154 P HA 0.072 nan 4.420 nan 0.000 0.272 154 P C -0.102 177.215 177.300 0.030 0.000 1.223 154 P CA -0.242 62.870 63.100 0.021 0.000 0.784 154 P CB 0.445 32.151 31.700 0.011 0.000 0.923 155 T N 1.074 115.645 114.554 0.027 0.000 2.791 155 T HA 0.026 4.376 4.350 0.000 0.000 0.323 155 T C 0.745 175.462 174.700 0.028 0.000 1.082 155 T CA 0.460 62.579 62.100 0.032 0.000 1.084 155 T CB -0.171 68.715 68.868 0.031 0.000 0.992 155 T HN 0.542 nan 8.240 nan 0.000 0.547 156 T N 2.147 116.720 114.554 0.031 0.000 2.923 156 T HA -0.069 4.281 4.350 0.000 0.000 0.304 156 T C 0.388 175.106 174.700 0.030 0.000 1.044 156 T CA -0.014 62.103 62.100 0.029 0.000 1.141 156 T CB 0.097 68.983 68.868 0.030 0.000 1.023 156 T HN 0.477 nan 8.240 nan 0.000 0.533 157 E N 4.808 125.023 120.200 0.025 0.000 2.122 157 E HA 0.123 4.473 4.350 0.000 0.000 0.288 157 E C 0.080 176.696 176.600 0.026 0.000 1.260 157 E CA -0.241 56.174 56.400 0.025 0.000 1.344 157 E CB 0.124 29.835 29.700 0.018 0.000 1.337 157 E HN 0.545 nan 8.360 nan 0.000 0.484 158 N N 0.456 119.176 118.700 0.033 0.000 2.082 158 N HA -0.047 4.693 4.740 0.000 0.000 0.228 158 N C -0.064 175.471 175.510 0.041 0.000 1.341 158 N CA 0.053 53.122 53.050 0.032 0.000 0.873 158 N CB 0.783 39.286 38.487 0.027 0.000 1.137 158 N HN 0.197 nan 8.380 nan 0.000 0.505 159 S N -0.845 114.889 115.700 0.058 0.000 2.645 159 S HA 0.349 4.819 4.470 0.000 0.000 0.266 159 S C -0.006 174.639 174.600 0.074 0.000 1.258 159 S CA -0.647 57.600 58.200 0.078 0.000 0.990 159 S CB 1.607 64.885 63.200 0.129 0.000 0.967 159 S HN 0.141 nan 8.310 nan 0.000 0.556 160 D N -0.856 119.590 120.400 0.076 0.000 2.312 160 D HA 0.364 5.004 4.640 0.000 0.000 0.248 160 D C 0.048 176.429 176.300 0.135 0.000 1.086 160 D CA -0.396 53.645 54.000 0.068 0.000 0.948 160 D CB 1.147 41.962 40.800 0.025 0.000 1.162 160 D HN 0.669 nan 8.370 nan 0.000 0.446 161 D N -0.911 119.557 120.400 0.114 0.000 2.388 161 D HA 0.009 4.649 4.640 0.000 0.000 0.208 161 D C 0.943 177.349 176.300 0.178 0.000 1.035 161 D CA 0.014 54.107 54.000 0.155 0.000 0.875 161 D CB 0.170 41.018 40.800 0.081 0.000 0.984 161 D HN 0.183 nan 8.370 nan 0.000 0.508 162 S N -0.020 115.744 115.700 0.107 0.000 2.593 162 S HA 0.056 4.526 4.470 0.000 0.000 0.236 162 S C 1.253 175.896 174.600 0.072 0.000 0.991 162 S CA -0.509 57.757 58.200 0.110 0.000 0.963 162 S CB -0.408 62.822 63.200 0.050 0.000 0.865 162 S HN 0.353 nan 8.310 nan 0.000 0.488 163 E N -0.063 120.124 120.200 -0.020 0.000 2.427 163 E HA -0.026 4.324 4.350 0.000 0.000 0.196 163 E C 0.692 177.127 176.600 -0.275 0.000 1.028 163 E CA 0.567 56.858 56.400 -0.182 0.000 0.864 163 E CB -0.482 29.036 29.700 -0.303 0.000 0.813 163 E HN 0.685 nan 8.360 nan 0.000 0.514 164 Y N -0.509 119.775 120.300 -0.028 0.000 2.481 164 Y HA 0.246 4.796 4.550 0.000 0.000 0.258 164 Y C 0.414 176.254 175.900 -0.099 0.000 1.103 164 Y CA -0.604 57.399 58.100 -0.162 0.000 1.287 164 Y CB 0.367 38.646 38.460 -0.302 0.000 1.108 164 Y HN 0.017 nan 8.280 nan 0.000 0.529 165 F N 0.459 120.415 119.950 0.010 0.000 2.375 165 F HA 0.382 4.909 4.527 0.000 0.000 0.333 165 F C 0.739 176.527 175.800 -0.020 0.000 1.104 165 F CA -1.038 56.963 58.000 0.002 0.000 1.149 165 F CB 0.876 39.896 39.000 0.032 0.000 1.190 165 F HN -0.341 nan 8.300 nan 0.000 0.533 166 S N 3.972 119.225 115.700 -0.746 0.000 2.488 166 S HA 0.053 4.523 4.470 0.000 0.000 0.278 166 S C 0.999 175.332 174.600 -0.444 0.000 1.259 166 S CA -0.330 57.579 58.200 -0.486 0.000 1.061 166 S CB 0.415 63.376 63.200 -0.399 0.000 0.910 166 S HN 0.802 nan 8.310 nan 0.000 0.491 167 Q N 4.029 123.599 119.800 -0.384 0.000 2.437 167 Q HA -0.116 4.224 4.340 0.000 0.000 0.210 167 Q C 0.223 175.985 176.000 -0.397 0.000 0.972 167 Q CA 1.533 57.099 55.803 -0.394 0.000 0.903 167 Q CB -0.289 28.130 28.738 -0.532 0.000 0.967 167 Q HN 0.883 nan 8.270 nan 0.000 0.486 168 Y N 0.703 120.954 120.300 -0.081 0.000 2.462 168 Y HA 0.262 4.812 4.550 0.000 0.000 0.261 168 Y C 1.125 176.992 175.900 -0.055 0.000 1.146 168 Y CA -0.378 57.688 58.100 -0.056 0.000 1.283 168 Y CB 0.305 38.734 38.460 -0.052 0.000 1.090 168 Y HN 0.036 nan 8.280 nan 0.000 0.526 169 S N 0.873 116.578 115.700 0.010 0.000 2.566 169 S HA -0.013 4.457 4.470 0.000 0.000 0.280 169 S C 1.570 176.218 174.600 0.081 0.000 1.343 169 S CA -0.408 57.827 58.200 0.059 0.000 1.036 169 S CB 0.663 63.880 63.200 0.028 0.000 0.866 169 S HN 0.401 nan 8.310 nan 0.000 0.526 170 R N 1.611 122.123 120.500 0.019 0.000 2.189 170 R HA -0.002 4.338 4.340 0.000 0.000 0.223 170 R C -0.157 175.899 176.300 -0.406 0.000 1.092 170 R CA 0.861 56.797 56.100 -0.272 0.000 0.989 170 R CB -0.192 29.774 30.300 -0.555 0.000 0.876 170 R HN 0.529 nan 8.270 nan 0.000 0.457 171 F N 0.574 120.648 119.950 0.207 0.000 2.497 171 F HA 0.263 4.790 4.527 0.000 0.000 0.331 171 F C 0.519 176.516 175.800 0.328 0.000 1.060 171 F CA -1.155 57.003 58.000 0.264 0.000 0.989 171 F CB 1.034 40.233 39.000 0.332 0.000 1.245 171 F HN -0.096 nan 8.300 nan 0.000 0.486 172 E N 0.405 120.838 120.200 0.389 0.000 2.343 172 E HA 0.603 4.953 4.350 0.000 0.000 0.270 172 E C -1.626 174.963 176.600 -0.019 0.000 0.895 172 E CA -0.803 55.716 56.400 0.199 0.000 0.767 172 E CB 2.452 32.234 29.700 0.137 0.000 1.248 172 E HN 0.545 nan 8.360 nan 0.000 0.440 173 I N 3.204 123.617 120.570 -0.261 0.000 2.315 173 I HA 0.109 4.279 4.170 0.000 0.000 0.291 173 I C 1.006 177.050 176.117 -0.122 0.000 1.006 173 I CA -0.456 60.676 61.300 -0.280 0.000 1.265 173 I CB 0.945 38.646 38.000 -0.498 0.000 1.387 173 I HN 0.566 nan 8.210 nan 0.000 0.475 174 L N 4.107 125.286 121.223 -0.073 0.000 2.127 174 L HA 0.177 4.517 4.340 0.000 0.000 0.203 174 L C 0.226 177.066 176.870 -0.050 0.000 1.080 174 L CA 0.944 55.754 54.840 -0.050 0.000 0.768 174 L CB -0.102 41.931 42.059 -0.043 0.000 0.924 174 L HN 0.608 nan 8.230 nan 0.000 0.444 175 D N -1.827 118.537 120.400 -0.060 0.000 2.706 175 D HA 0.377 5.017 4.640 0.000 0.000 0.225 175 D C -1.508 174.761 176.300 -0.052 0.000 1.241 175 D CA -0.146 53.827 54.000 -0.045 0.000 0.784 175 D CB 2.697 43.477 40.800 -0.033 0.000 1.521 175 D HN -0.332 nan 8.370 nan 0.000 0.461 176 V N 2.267 122.167 119.914 -0.023 0.000 2.447 176 V HA 0.609 4.729 4.120 0.000 0.000 0.292 176 V C -0.109 175.991 176.094 0.010 0.000 1.021 176 V CA -0.621 61.681 62.300 0.002 0.000 0.850 176 V CB 1.553 33.413 31.823 0.063 0.000 1.005 176 V HN 0.715 nan 8.190 nan 0.000 0.426 177 T N 1.978 116.533 114.554 0.001 0.000 2.887 177 T HA 0.736 5.086 4.350 0.000 0.000 0.288 177 T C -0.857 173.841 174.700 -0.004 0.000 1.021 177 T CA -0.831 61.268 62.100 -0.001 0.000 1.000 177 T CB 2.247 71.111 68.868 -0.007 0.000 1.034 177 T HN 0.528 nan 8.240 nan 0.000 0.467 178 Q N 1.336 121.134 119.800 -0.004 0.000 2.330 178 Q HA 0.577 4.917 4.340 0.000 0.000 0.269 178 Q C -1.127 174.870 176.000 -0.007 0.000 1.022 178 Q CA -0.913 54.883 55.803 -0.011 0.000 0.796 178 Q CB 2.992 31.722 28.738 -0.013 0.000 1.271 178 Q HN 0.709 nan 8.270 nan 0.000 0.450 179 K N 1.694 122.089 120.400 -0.009 0.000 2.469 179 K HA 0.378 4.698 4.320 0.000 0.000 0.254 179 K C -1.493 175.108 176.600 0.002 0.000 0.939 179 K CA -0.749 55.538 56.287 -0.001 0.000 0.812 179 K CB 1.636 34.136 32.500 -0.001 0.000 1.301 179 K HN 0.362 nan 8.250 nan 0.000 0.433 180 K N 2.108 122.515 120.400 0.012 0.000 2.138 180 K HA 0.453 4.773 4.320 0.000 0.000 0.263 180 K C -0.941 175.676 176.600 0.028 0.000 0.965 180 K CA -0.244 56.055 56.287 0.021 0.000 0.868 180 K CB 1.163 33.680 32.500 0.028 0.000 1.083 180 K HN 0.518 nan 8.250 nan 0.000 0.443 181 N N 1.438 120.163 118.700 0.042 0.000 2.238 181 N HA 0.223 4.963 4.740 0.000 0.000 0.302 181 N C -1.521 174.030 175.510 0.069 0.000 1.072 181 N CA -0.775 52.305 53.050 0.050 0.000 0.792 181 N CB 2.155 40.678 38.487 0.060 0.000 1.425 181 N HN 0.605 nan 8.380 nan 0.000 0.478 182 S N 1.036 116.764 115.700 0.046 0.000 2.474 182 S HA 0.577 5.047 4.470 0.000 0.000 0.321 182 S C -0.837 173.766 174.600 0.005 0.000 1.080 182 S CA -0.508 57.718 58.200 0.044 0.000 1.106 182 S CB 0.188 63.402 63.200 0.023 0.000 0.984 182 S HN 0.260 nan 8.310 nan 0.000 0.464 183 V N 4.456 124.370 119.914 0.001 0.000 2.638 183 V HA 0.517 4.637 4.120 0.000 0.000 0.306 183 V C -0.264 175.678 176.094 -0.253 0.000 1.052 183 V CA -0.781 61.416 62.300 -0.172 0.000 0.885 183 V CB 2.202 33.848 31.823 -0.295 0.000 0.999 183 V HN 0.785 nan 8.190 nan 0.000 0.424 184 T N 4.551 118.931 114.554 -0.290 0.000 2.788 184 T HA 0.593 4.943 4.350 0.000 0.000 0.296 184 T C -0.679 173.863 174.700 -0.263 0.000 1.009 184 T CA -0.168 61.830 62.100 -0.170 0.000 0.949 184 T CB 0.200 69.019 68.868 -0.080 0.000 0.946 184 T HN 0.410 nan 8.240 nan 0.000 0.453 185 Y N 1.072 121.409 120.300 0.062 0.000 2.326 185 Y HA 0.262 4.812 4.550 0.000 0.000 0.324 185 Y C 1.998 177.901 175.900 0.006 0.000 1.291 185 Y CA -0.866 57.239 58.100 0.009 0.000 1.348 185 Y CB 0.709 39.137 38.460 -0.053 0.000 1.294 185 Y HN 0.656 nan 8.280 nan 0.000 0.525 186 S N -1.554 114.233 115.700 0.146 0.000 2.522 186 S HA -0.129 4.341 4.470 0.000 0.000 0.227 186 S C 1.660 176.295 174.600 0.059 0.000 0.986 186 S CA 0.509 58.753 58.200 0.074 0.000 0.929 186 S CB -1.141 62.087 63.200 0.048 0.000 0.769 186 S HN 0.883 nan 8.310 nan 0.000 0.529 187 C N 0.434 119.772 119.300 0.063 0.000 2.446 187 C HA 0.365 4.825 4.460 0.000 0.000 0.279 187 C C 0.925 175.935 174.990 0.033 0.000 1.366 187 C CA -1.129 57.898 59.018 0.015 0.000 1.763 187 C CB -1.863 25.845 27.740 -0.052 0.000 1.929 187 C HN 0.602 nan 8.230 nan 0.000 0.509 188 C N 1.108 120.462 119.300 0.090 0.000 2.608 188 C HA 0.469 4.929 4.460 0.000 0.000 0.325 188 C C -1.135 173.925 174.990 0.118 0.000 1.147 188 C CA -0.669 58.426 59.018 0.129 0.000 1.359 188 C CB 1.525 29.410 27.740 0.240 0.000 1.912 188 C HN 0.326 nan 8.230 nan 0.000 0.466 189 P HA -0.036 nan 4.420 nan 0.000 0.230 189 P C 0.096 177.370 177.300 -0.043 0.000 1.158 189 P CA 1.336 64.437 63.100 0.001 0.000 0.769 189 P CB 0.660 32.347 31.700 -0.022 0.000 0.807 190 E N -0.414 119.748 120.200 -0.063 0.000 2.299 190 E HA 0.566 4.916 4.350 0.000 0.000 0.265 190 E C -0.547 175.933 176.600 -0.199 0.000 0.911 190 E CA -1.129 55.148 56.400 -0.205 0.000 0.789 190 E CB 2.342 31.774 29.700 -0.446 0.000 1.246 190 E HN -0.096 nan 8.360 nan 0.000 0.427 191 A N 1.721 124.416 122.820 -0.209 0.000 2.388 191 A HA 0.408 4.728 4.320 0.000 0.000 0.257 191 A C -1.214 176.238 177.584 -0.221 0.000 1.095 191 A CA 0.042 52.009 52.037 -0.117 0.000 0.791 191 A CB 0.007 18.967 19.000 -0.067 0.000 1.029 191 A HN 0.505 nan 8.150 nan 0.000 0.489 192 Y N 0.710 121.091 120.300 0.136 0.000 2.376 192 Y HA 0.340 4.890 4.550 0.000 0.000 0.340 192 Y C 0.512 176.534 175.900 0.204 0.000 0.965 192 Y CA -0.475 57.749 58.100 0.208 0.000 1.078 192 Y CB 1.701 40.332 38.460 0.286 0.000 1.193 192 Y HN 0.718 nan 8.280 nan 0.000 0.452 193 E N 2.162 122.551 120.200 0.314 0.000 2.318 193 E HA 0.343 4.693 4.350 0.000 0.000 0.265 193 E C -1.225 175.524 176.600 0.248 0.000 1.069 193 E CA -0.593 55.942 56.400 0.224 0.000 0.893 193 E CB 1.153 30.944 29.700 0.150 0.000 1.076 193 E HN 0.692 nan 8.360 nan 0.000 0.414 194 D N -1.735 118.758 120.400 0.155 0.000 2.583 194 D HA 0.390 5.030 4.640 0.000 0.000 0.248 194 D C -1.373 174.937 176.300 0.017 0.000 1.209 194 D CA -0.774 53.264 54.000 0.063 0.000 0.848 194 D CB 1.114 41.903 40.800 -0.018 0.000 1.431 194 D HN 0.112 nan 8.370 nan 0.000 0.436 195 V N 0.388 120.281 119.914 -0.035 0.000 2.417 195 V HA 0.369 4.489 4.120 0.000 0.000 0.291 195 V C -0.326 175.719 176.094 -0.082 0.000 1.024 195 V CA -0.677 61.599 62.300 -0.039 0.000 0.861 195 V CB 1.259 33.063 31.823 -0.030 0.000 0.985 195 V HN 0.630 nan 8.190 nan 0.000 0.436 196 E N 3.856 124.022 120.200 -0.057 0.000 2.109 196 E HA 0.483 4.833 4.350 0.000 0.000 0.278 196 E C -1.323 175.240 176.600 -0.061 0.000 0.954 196 E CA -0.440 55.921 56.400 -0.065 0.000 0.779 196 E CB 1.595 31.276 29.700 -0.031 0.000 1.093 196 E HN 0.512 nan 8.360 nan 0.000 0.401 197 V N 3.957 123.818 119.914 -0.088 0.000 2.350 197 V HA 0.201 4.321 4.120 0.000 0.000 0.276 197 V C -0.215 175.843 176.094 -0.059 0.000 1.028 197 V CA -0.639 61.621 62.300 -0.067 0.000 0.860 197 V CB 1.431 33.197 31.823 -0.094 0.000 0.990 197 V HN 0.600 nan 8.190 nan 0.000 0.453 198 S N 5.968 121.646 115.700 -0.037 0.000 2.404 198 S HA 0.442 4.912 4.470 0.000 0.000 0.309 198 S C -0.362 174.198 174.600 -0.066 0.000 1.076 198 S CA -0.339 57.832 58.200 -0.049 0.000 1.095 198 S CB 0.767 63.946 63.200 -0.034 0.000 0.972 198 S HN 0.574 nan 8.310 nan 0.000 0.484 199 L N 5.107 126.254 121.223 -0.127 0.000 2.288 199 L HA 0.339 4.679 4.340 0.000 0.000 0.283 199 L C 0.071 176.919 176.870 -0.035 0.000 1.072 199 L CA -0.037 54.662 54.840 -0.235 0.000 0.862 199 L CB -0.002 41.687 42.059 -0.617 0.000 1.245 199 L HN 0.597 nan 8.230 nan 0.000 0.432 200 N N 5.354 124.031 118.700 -0.038 0.000 2.415 200 N HA 0.343 5.083 4.740 0.000 0.000 0.246 200 N C -1.192 174.333 175.510 0.025 0.000 1.078 200 N CA -0.326 52.713 53.050 -0.018 0.000 0.942 200 N CB 0.443 38.899 38.487 -0.053 0.000 1.140 200 N HN 0.492 nan 8.380 nan 0.000 0.501 201 F N 1.832 121.677 119.950 -0.175 0.000 2.675 201 F HA 0.681 5.208 4.527 0.000 0.000 0.324 201 F C -0.976 174.798 175.800 -0.044 0.000 1.106 201 F CA -1.259 56.650 58.000 -0.152 0.000 0.970 201 F CB 1.094 39.952 39.000 -0.236 0.000 1.385 201 F HN 0.381 nan 8.300 nan 0.000 0.489 202 R N 0.939 121.481 120.500 0.070 0.000 2.716 202 R HA 0.493 4.833 4.340 0.000 0.000 0.271 202 R C -1.900 174.598 176.300 0.330 0.000 1.028 202 R CA -1.200 54.922 56.100 0.037 0.000 0.883 202 R CB 1.609 31.886 30.300 -0.038 0.000 1.250 202 R HN 0.769 nan 8.270 nan 0.000 0.465 203 K N 1.799 122.352 120.400 0.255 0.000 2.401 203 K HA 0.106 4.426 4.320 0.000 0.000 0.278 203 K C -0.665 175.927 176.600 -0.013 0.000 1.018 203 K CA 0.004 56.308 56.287 0.029 0.000 0.981 203 K CB 0.727 33.208 32.500 -0.032 0.000 0.933 203 K HN 0.455 nan 8.250 nan 0.000 0.477 204 K N 1.753 122.113 120.400 -0.067 0.000 2.401 204 K HA 0.295 4.615 4.320 0.000 0.000 0.278 204 K C -0.012 176.566 176.600 -0.036 0.000 1.018 204 K CA 0.605 56.876 56.287 -0.028 0.000 0.981 204 K CB 0.976 33.459 32.500 -0.029 0.000 0.933 204 K HN 0.824 nan 8.250 nan 0.000 0.477 205 G N 0.000 108.789 108.800 -0.018 0.000 5.446 205 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 205 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 205 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 205 G HN 0.000 nan 8.290 nan 0.000 0.925