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 1i9r_1_M DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAT LSVSPGERAT IScRASQRVS SSTYSYMHWY QQKPGQPPKL DATA SEQUENCE LIKYASNLES GVPARFSGSG SGTDFTLTIS SVEPEDFATY YcQHSWEIPP DATA SEQUENCE TFGGGTKLEI KRTVAAPSVF IFPPSDEQLK SGTASVVcLL NNFYPREAKV DATA SEQUENCE QWKVDNALQS GNSQESVTEQ DSKDSTYSLS STLTLSKADY EKHKVYAcEV DATA SEQUENCE THQGLSSPVT KSFNR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.324 176.300 0.040 0.000 2.045 1 D CA 0.000 54.034 54.000 0.056 0.000 0.868 1 D CB 0.000 40.824 40.800 0.040 0.000 0.688 2 I N 0.777 121.378 120.570 0.051 0.000 2.575 2 I HA 0.319 4.489 4.170 -0.000 0.000 0.285 2 I C 0.066 176.111 176.117 -0.120 0.000 1.085 2 I CA -0.554 60.725 61.300 -0.036 0.000 1.403 2 I CB 0.821 38.774 38.000 -0.078 0.000 1.409 2 I HN 0.029 nan 8.210 nan 0.000 0.557 3 V N 7.090 126.944 119.914 -0.099 0.000 2.409 3 V HA 0.387 4.507 4.120 -0.000 0.000 0.291 3 V C 0.015 176.055 176.094 -0.090 0.000 1.020 3 V CA -0.594 61.656 62.300 -0.083 0.000 0.848 3 V CB 1.623 33.425 31.823 -0.035 0.000 0.990 3 V HN 0.455 nan 8.190 nan 0.000 0.430 4 L N 3.949 125.114 121.223 -0.096 0.000 2.289 4 L HA 0.605 4.945 4.340 -0.000 0.000 0.285 4 L C 0.183 177.049 176.870 -0.007 0.000 1.049 4 L CA -0.085 54.714 54.840 -0.069 0.000 0.804 4 L CB 1.717 43.712 42.059 -0.108 0.000 1.195 4 L HN 0.558 nan 8.230 nan 0.000 0.428 5 T N 2.858 117.419 114.554 0.011 0.000 2.786 5 T HA 0.352 4.702 4.350 -0.000 0.000 0.283 5 T C -0.179 174.558 174.700 0.061 0.000 0.992 5 T CA -0.580 61.541 62.100 0.036 0.000 0.954 5 T CB 1.472 70.355 68.868 0.026 0.000 0.934 5 T HN 0.508 nan 8.240 nan 0.000 0.440 6 Q N 1.482 121.333 119.800 0.085 0.000 2.171 6 Q HA 0.781 5.121 4.340 -0.000 0.000 0.217 6 Q C -0.187 175.875 176.000 0.103 0.000 0.995 6 Q CA -0.959 54.918 55.803 0.124 0.000 0.979 6 Q CB 1.401 30.235 28.738 0.160 0.000 1.152 6 Q HN 0.657 nan 8.270 nan 0.000 0.525 7 S N -0.153 115.617 115.700 0.117 0.000 2.669 7 S HA 0.278 4.748 4.470 -0.000 0.000 0.304 7 S C -2.964 171.681 174.600 0.076 0.000 1.021 7 S CA -1.060 57.188 58.200 0.080 0.000 0.854 7 S CB 1.389 64.626 63.200 0.062 0.000 1.048 7 S HN 0.403 nan 8.310 nan 0.000 0.452 8 P HA 0.378 nan 4.420 nan 0.000 0.274 8 P C 0.810 178.141 177.300 0.052 0.000 1.256 8 P CA -0.045 63.082 63.100 0.045 0.000 0.795 8 P CB 0.707 32.428 31.700 0.035 0.000 1.038 9 A N 1.103 123.949 122.820 0.043 0.000 1.929 9 A HA 0.047 4.367 4.320 -0.000 0.000 0.216 9 A C 0.956 178.566 177.584 0.042 0.000 1.176 9 A CA 1.407 53.469 52.037 0.042 0.000 0.628 9 A CB -0.907 18.111 19.000 0.031 0.000 0.816 9 A HN 0.608 nan 8.150 nan 0.000 0.444 10 T N 0.569 115.147 114.554 0.040 0.000 2.824 10 T HA 0.530 4.879 4.350 -0.000 0.000 0.282 10 T C -1.227 173.509 174.700 0.060 0.000 0.993 10 T CA -0.349 61.782 62.100 0.053 0.000 0.967 10 T CB 1.656 70.550 68.868 0.042 0.000 0.960 10 T HN 0.114 nan 8.240 nan 0.000 0.441 11 L N 3.392 124.661 121.223 0.077 0.000 2.372 11 L HA 0.577 4.917 4.340 -0.000 0.000 0.273 11 L C -0.721 176.222 176.870 0.121 0.000 0.989 11 L CA -0.430 54.452 54.840 0.069 0.000 0.841 11 L CB 1.196 43.271 42.059 0.027 0.000 1.225 11 L HN 0.608 nan 8.230 nan 0.000 0.414 12 S N 4.375 120.155 115.700 0.133 0.000 2.422 12 S HA 0.682 5.152 4.470 -0.000 0.000 0.308 12 S C -0.205 174.496 174.600 0.168 0.000 1.097 12 S CA -0.384 57.930 58.200 0.190 0.000 1.099 12 S CB 2.022 65.355 63.200 0.221 0.000 0.976 12 S HN 0.496 nan 8.310 nan 0.000 0.471 13 V N 2.814 122.868 119.914 0.233 0.000 3.102 13 V HA 0.791 4.911 4.120 -0.000 0.000 0.312 13 V C -0.602 175.664 176.094 0.286 0.000 1.135 13 V CA -0.672 61.737 62.300 0.182 0.000 1.022 13 V CB 2.633 34.513 31.823 0.095 0.000 1.056 13 V HN 0.953 nan 8.190 nan 0.000 0.436 14 S N 3.737 119.550 115.700 0.189 0.000 2.578 14 S HA 0.762 5.232 4.470 -0.000 0.000 0.301 14 S C -3.017 171.700 174.600 0.195 0.000 1.091 14 S CA -1.719 56.604 58.200 0.206 0.000 1.032 14 S CB 1.591 64.840 63.200 0.081 0.000 1.064 14 S HN 0.565 nan 8.310 nan 0.000 0.508 15 P HA 0.270 nan 4.420 nan 0.000 0.268 15 P C 1.175 178.493 177.300 0.031 0.000 1.208 15 P CA 1.198 64.365 63.100 0.111 0.000 0.777 15 P CB 0.072 31.858 31.700 0.142 0.000 0.875 16 G N 0.324 109.110 108.800 -0.023 0.000 2.234 16 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 16 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 16 G C 0.209 175.085 174.900 -0.040 0.000 0.987 16 G CA 0.123 45.204 45.100 -0.031 0.000 0.625 16 G HN 0.624 nan 8.290 nan 0.000 0.532 17 E N 0.573 120.753 120.200 -0.034 0.000 2.301 17 E HA 0.490 4.840 4.350 -0.000 0.000 0.275 17 E C 0.684 177.234 176.600 -0.084 0.000 1.030 17 E CA -0.918 55.459 56.400 -0.038 0.000 0.852 17 E CB 0.480 30.179 29.700 -0.001 0.000 1.060 17 E HN 0.412 nan 8.360 nan 0.000 0.401 18 R N 2.380 122.831 120.500 -0.082 0.000 2.349 18 R HA 0.548 4.888 4.340 -0.000 0.000 0.299 18 R C -1.510 174.722 176.300 -0.113 0.000 1.027 18 R CA -0.286 55.746 56.100 -0.114 0.000 0.958 18 R CB 1.158 31.399 30.300 -0.097 0.000 1.047 18 R HN 0.403 nan 8.270 nan 0.000 0.468 19 A N 2.465 125.190 122.820 -0.159 0.000 2.371 19 A HA 0.501 4.821 4.320 -0.000 0.000 0.311 19 A C -0.868 176.602 177.584 -0.189 0.000 1.068 19 A CA -0.612 51.330 52.037 -0.158 0.000 0.744 19 A CB 1.943 20.830 19.000 -0.188 0.000 1.239 19 A HN 0.791 nan 8.150 nan 0.000 0.435 20 T N 1.224 115.687 114.554 -0.152 0.000 2.949 20 T HA 0.637 4.987 4.350 -0.000 0.000 0.300 20 T C -0.634 173.989 174.700 -0.128 0.000 0.988 20 T CA -0.312 61.690 62.100 -0.164 0.000 0.993 20 T CB -0.048 68.749 68.868 -0.117 0.000 0.984 20 T HN 0.446 nan 8.240 nan 0.000 0.442 21 I N 3.470 123.933 120.570 -0.180 0.000 2.797 21 I HA 0.646 4.816 4.170 -0.000 0.000 0.310 21 I C 0.616 176.774 176.117 0.069 0.000 0.990 21 I CA -0.592 60.672 61.300 -0.061 0.000 1.228 21 I CB 1.896 39.858 38.000 -0.063 0.000 1.406 21 I HN 0.889 nan 8.210 nan 0.000 0.534 22 S N 2.931 118.765 115.700 0.224 0.000 2.548 22 S HA 0.640 5.110 4.470 -0.000 0.000 0.286 22 S C -0.945 173.891 174.600 0.394 0.000 1.098 22 S CA -0.772 57.618 58.200 0.318 0.000 0.930 22 S CB 1.648 64.940 63.200 0.154 0.000 1.070 22 S HN 0.778 nan 8.310 nan 0.000 0.480 23 c N 2.407 121.249 118.600 0.405 0.000 2.595 23 c HA 0.845 5.415 4.570 -0.000 0.000 0.338 23 c C -0.833 173.338 174.090 0.134 0.000 1.219 23 c CA -0.463 55.981 56.329 0.191 0.000 1.811 23 c CB 1.306 43.767 42.510 -0.082 0.000 2.313 23 c HN 1.041 nan 8.230 nan 0.000 0.499 24 R N 2.183 122.725 120.500 0.069 0.000 2.512 24 R HA 0.554 4.894 4.340 -0.000 0.000 0.291 24 R C -0.991 175.314 176.300 0.008 0.000 1.097 24 R CA -0.161 55.964 56.100 0.043 0.000 0.940 24 R CB 1.683 31.998 30.300 0.024 0.000 1.198 24 R HN 0.915 nan 8.270 nan 0.000 0.429 25 A N 1.449 124.280 122.820 0.018 0.000 2.331 25 A HA 0.265 4.585 4.320 -0.000 0.000 0.283 25 A C 1.002 178.559 177.584 -0.046 0.000 1.142 25 A CA -0.390 51.627 52.037 -0.033 0.000 0.812 25 A CB 0.750 19.742 19.000 -0.015 0.000 1.074 25 A HN 0.815 nan 8.150 nan 0.000 0.497 26 S N 0.966 116.630 115.700 -0.059 0.000 2.547 26 S HA 0.047 4.517 4.470 -0.000 0.000 0.235 26 S C 0.522 175.096 174.600 -0.044 0.000 0.980 26 S CA 0.901 59.076 58.200 -0.042 0.000 0.941 26 S CB -0.682 62.497 63.200 -0.034 0.000 0.763 26 S HN 0.919 nan 8.310 nan 0.000 0.532 27 Q N -0.641 119.117 119.800 -0.071 0.000 2.575 27 Q HA 0.483 4.823 4.340 -0.000 0.000 0.290 27 Q C -1.322 174.578 176.000 -0.168 0.000 0.963 27 Q CA -1.266 54.480 55.803 -0.094 0.000 0.783 27 Q CB 0.947 29.637 28.738 -0.081 0.000 1.467 27 Q HN -0.029 nan 8.270 nan 0.000 0.402 28 R N 0.070 120.454 120.500 -0.192 0.000 2.698 28 R HA 0.185 4.525 4.340 -0.000 0.000 0.266 28 R C 0.418 176.324 176.300 -0.657 0.000 1.026 28 R CA 0.859 56.801 56.100 -0.263 0.000 1.102 28 R CB 0.589 30.778 30.300 -0.185 0.000 0.978 28 R HN 0.595 nan 8.270 nan 0.000 0.436 29 V N -1.882 117.670 119.914 -0.603 0.000 3.157 29 V HA 0.200 4.320 4.120 -0.000 0.000 0.361 29 V C -0.483 175.366 176.094 -0.408 0.000 1.421 29 V CA -0.462 61.206 62.300 -1.054 0.000 1.213 29 V CB 0.725 32.313 31.823 -0.392 0.000 1.164 29 V HN 0.581 nan 8.190 nan 0.000 0.559 30 S N 1.101 116.686 115.700 -0.191 0.000 2.519 30 S HA 0.835 5.305 4.470 -0.000 0.000 0.309 30 S C 0.078 174.857 174.600 0.299 0.000 1.100 30 S CA 0.462 58.792 58.200 0.216 0.000 1.059 30 S CB 2.187 65.559 63.200 0.287 0.000 1.008 30 S HN 1.206 nan 8.310 nan 0.000 0.478 31 S N 2.840 118.860 115.700 0.533 0.000 2.638 31 S HA 0.429 4.899 4.470 -0.000 0.000 0.256 31 S C 1.414 176.201 174.600 0.312 0.000 1.089 31 S CA 0.211 58.685 58.200 0.457 0.000 1.020 31 S CB -0.188 63.333 63.200 0.534 0.000 1.252 31 S HN 1.374 nan 8.310 nan 0.000 0.542 32 S N -0.292 115.565 115.700 0.262 0.000 2.515 32 S HA 0.068 4.538 4.470 -0.000 0.000 0.231 32 S C 0.991 175.722 174.600 0.219 0.000 0.987 32 S CA 1.009 59.329 58.200 0.200 0.000 0.936 32 S CB -0.866 62.425 63.200 0.152 0.000 0.766 32 S HN 0.781 nan 8.310 nan 0.000 0.528 33 T N -1.459 113.291 114.554 0.327 0.000 3.048 33 T HA 0.362 4.712 4.350 -0.000 0.000 0.254 33 T C -0.548 174.386 174.700 0.390 0.000 0.942 33 T CA -0.092 62.234 62.100 0.377 0.000 0.931 33 T CB 0.125 69.332 68.868 0.565 0.000 1.220 33 T HN 0.351 nan 8.240 nan 0.000 0.503 34 Y N 1.256 121.624 120.300 0.113 0.000 2.605 34 Y HA 0.746 5.296 4.550 -0.000 0.000 0.343 34 Y C -0.277 175.656 175.900 0.054 0.000 1.036 34 Y CA -2.183 55.925 58.100 0.012 0.000 1.065 34 Y CB 1.648 40.006 38.460 -0.171 0.000 1.288 34 Y HN -0.148 nan 8.280 nan 0.000 0.481 35 S N 0.589 116.344 115.700 0.093 0.000 2.552 35 S HA 0.343 4.813 4.470 -0.000 0.000 0.314 35 S C -1.258 173.204 174.600 -0.229 0.000 1.099 35 S CA -0.749 57.484 58.200 0.054 0.000 1.070 35 S CB 0.114 63.368 63.200 0.090 0.000 0.998 35 S HN 0.494 nan 8.310 nan 0.000 0.474 36 Y N 2.639 122.949 120.300 0.016 0.000 2.830 36 Y HA 0.311 4.861 4.550 -0.000 0.000 0.371 36 Y C 0.332 175.905 175.900 -0.545 0.000 1.246 36 Y CA -0.121 57.895 58.100 -0.141 0.000 1.890 36 Y CB -0.162 38.404 38.460 0.177 0.000 1.995 36 Y HN 0.339 nan 8.280 nan 0.000 0.430 37 M N 1.345 120.405 119.600 -0.899 0.000 2.464 37 M HA 0.397 4.877 4.480 -0.000 0.000 0.308 37 M C -0.844 174.747 176.300 -1.182 0.000 1.127 37 M CA -0.479 54.207 55.300 -1.024 0.000 0.913 37 M CB 1.971 33.805 32.600 -1.276 0.000 1.689 37 M HN 0.349 nan 8.290 nan 0.000 0.445 38 H N 0.449 119.326 119.070 -0.322 0.000 2.961 38 H HA 0.440 4.996 4.556 -0.000 0.000 0.371 38 H C -1.730 173.569 175.328 -0.048 0.000 1.190 38 H CA -0.518 55.442 56.048 -0.146 0.000 1.138 38 H CB 1.424 31.124 29.762 -0.104 0.000 1.816 38 H HN 0.672 nan 8.280 nan 0.000 0.551 39 W N 1.051 122.418 121.300 0.112 0.000 2.736 39 W HA 0.549 5.209 4.660 0.000 0.000 0.335 39 W C -0.965 175.591 176.519 0.062 0.000 1.059 39 W CA -0.557 56.929 57.345 0.236 0.000 1.226 39 W CB 1.284 30.860 29.460 0.194 0.000 1.416 39 W HN 0.411 nan 8.180 nan 0.000 0.505 40 Y N 0.848 121.421 120.300 0.455 0.000 2.545 40 Y HA 0.413 4.963 4.550 -0.000 0.000 0.348 40 Y C -0.112 175.844 175.900 0.094 0.000 1.002 40 Y CA -1.663 56.578 58.100 0.235 0.000 1.039 40 Y CB 2.241 40.845 38.460 0.240 0.000 1.271 40 Y HN 0.408 nan 8.280 nan 0.000 0.467 41 Q N 2.096 121.876 119.800 -0.033 0.000 2.342 41 Q HA 0.571 4.911 4.340 -0.000 0.000 0.267 41 Q C -1.485 174.410 176.000 -0.174 0.000 1.038 41 Q CA -0.978 54.501 55.803 -0.539 0.000 0.832 41 Q CB 2.780 31.017 28.738 -0.835 0.000 1.323 41 Q HN 0.706 nan 8.270 nan 0.000 0.448 42 Q N 2.425 122.141 119.800 -0.140 0.000 2.305 42 Q HA 0.393 4.733 4.340 -0.000 0.000 0.271 42 Q C -1.321 174.679 176.000 0.001 0.000 1.046 42 Q CA -0.894 54.915 55.803 0.010 0.000 0.798 42 Q CB 1.697 30.523 28.738 0.148 0.000 1.286 42 Q HN 0.571 nan 8.270 nan 0.000 0.435 43 K N 3.127 123.536 120.400 0.015 0.000 2.090 43 K HA 0.501 4.821 4.320 -0.000 0.000 0.249 43 K C -2.484 174.145 176.600 0.047 0.000 0.995 43 K CA -1.927 54.384 56.287 0.038 0.000 0.914 43 K CB 0.679 33.203 32.500 0.040 0.000 1.057 43 K HN 0.534 nan 8.250 nan 0.000 0.462 44 P HA 0.040 nan 4.420 nan 0.000 0.271 44 P C 0.711 178.032 177.300 0.035 0.000 1.216 44 P CA 0.531 63.660 63.100 0.048 0.000 0.776 44 P CB 0.435 32.166 31.700 0.053 0.000 0.881 45 G N 1.162 109.978 108.800 0.026 0.000 2.328 45 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.256 45 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.256 45 G C 0.098 175.005 174.900 0.012 0.000 1.014 45 G CA 0.038 45.148 45.100 0.017 0.000 0.620 45 G HN 0.635 nan 8.290 nan 0.000 0.530 46 Q N 0.954 120.763 119.800 0.016 0.000 2.195 46 Q HA 0.603 4.943 4.340 -0.000 0.000 0.250 46 Q C -2.652 173.350 176.000 0.004 0.000 0.988 46 Q CA -1.945 53.865 55.803 0.011 0.000 0.911 46 Q CB 2.053 30.801 28.738 0.016 0.000 1.258 46 Q HN 0.328 nan 8.270 nan 0.000 0.475 47 P HA 0.328 nan 4.420 nan 0.000 0.281 47 P C -2.571 174.735 177.300 0.011 0.000 1.264 47 P CA -1.877 61.214 63.100 -0.014 0.000 0.824 47 P CB -0.305 31.387 31.700 -0.012 0.000 1.092 48 P HA 0.059 nan 4.420 nan 0.000 0.267 48 P C -0.172 177.220 177.300 0.153 0.000 1.201 48 P CA 0.522 63.683 63.100 0.102 0.000 0.775 48 P CB 0.241 31.983 31.700 0.071 0.000 0.854 49 K N 2.761 123.252 120.400 0.152 0.000 2.426 49 K HA 0.317 4.637 4.320 -0.000 0.000 0.254 49 K C -1.211 175.396 176.600 0.012 0.000 0.936 49 K CA -1.043 55.281 56.287 0.062 0.000 0.801 49 K CB 1.038 33.523 32.500 -0.024 0.000 1.139 49 K HN 0.322 nan 8.250 nan 0.000 0.424 50 L N 5.535 126.717 121.223 -0.067 0.000 2.410 50 L HA 0.155 4.495 4.340 -0.000 0.000 0.273 50 L C 0.041 176.761 176.870 -0.250 0.000 1.144 50 L CA 0.630 55.277 54.840 -0.322 0.000 0.863 50 L CB 0.286 42.162 42.059 -0.305 0.000 1.140 50 L HN 0.838 nan 8.230 nan 0.000 0.463 51 L N 5.122 126.188 121.223 -0.263 0.000 2.519 51 L HA 0.409 4.749 4.340 -0.000 0.000 0.194 51 L C 0.190 177.004 176.870 -0.093 0.000 1.072 51 L CA 0.285 54.989 54.840 -0.226 0.000 0.845 51 L CB 0.176 42.031 42.059 -0.339 0.000 1.138 51 L HN 0.506 nan 8.230 nan 0.000 0.487 52 I N 0.315 120.887 120.570 0.003 0.000 2.647 52 I HA 0.263 4.433 4.170 -0.000 0.000 0.295 52 I C -0.922 175.287 176.117 0.153 0.000 1.078 52 I CA -0.571 60.798 61.300 0.114 0.000 1.048 52 I CB 2.071 40.194 38.000 0.205 0.000 1.239 52 I HN -0.010 nan 8.210 nan 0.000 0.421 53 K N 4.942 125.458 120.400 0.192 0.000 2.316 53 K HA 0.470 4.790 4.320 -0.000 0.000 0.251 53 K C -1.133 175.679 176.600 0.353 0.000 0.934 53 K CA -0.697 55.784 56.287 0.323 0.000 0.802 53 K CB 1.523 34.214 32.500 0.319 0.000 1.171 53 K HN 0.558 nan 8.250 nan 0.000 0.426 54 Y N 0.985 121.384 120.300 0.165 0.000 3.125 54 Y HA -0.319 4.231 4.550 -0.000 0.000 0.200 54 Y C 1.066 176.902 175.900 -0.107 0.000 1.373 54 Y CA 0.925 58.967 58.100 -0.097 0.000 1.180 54 Y CB -2.561 35.896 38.460 -0.005 0.000 1.381 54 Y HN 1.075 nan 8.280 nan 0.000 0.501 55 A N -1.116 121.632 122.820 -0.119 0.000 4.488 55 A HA -0.409 3.911 4.320 -0.000 0.000 0.251 55 A C 1.792 179.506 177.584 0.217 0.000 0.621 55 A CA 3.067 55.128 52.037 0.039 0.000 1.120 55 A CB -1.866 17.144 19.000 0.017 0.000 1.151 55 A HN 1.917 nan 8.150 nan 0.000 0.664 56 S N -1.191 114.607 115.700 0.164 0.000 2.800 56 S HA 0.227 4.697 4.470 -0.000 0.000 0.266 56 S C -0.290 174.374 174.600 0.108 0.000 1.029 56 S CA 0.409 58.692 58.200 0.139 0.000 1.302 56 S CB -0.157 63.105 63.200 0.104 0.000 1.212 56 S HN 0.709 nan 8.310 nan 0.000 0.683 57 N N 1.996 120.773 118.700 0.129 0.000 2.400 57 N HA 0.403 5.143 4.740 -0.000 0.000 0.288 57 N C -1.128 174.445 175.510 0.106 0.000 1.024 57 N CA -0.463 52.647 53.050 0.100 0.000 0.894 57 N CB 1.705 40.245 38.487 0.088 0.000 1.173 57 N HN 0.222 nan 8.380 nan 0.000 0.487 58 L N 1.527 122.795 121.223 0.076 0.000 2.455 58 L HA -0.015 4.325 4.340 -0.000 0.000 0.272 58 L C 1.130 178.028 176.870 0.047 0.000 1.174 58 L CA 0.134 55.012 54.840 0.062 0.000 0.869 58 L CB 0.215 42.311 42.059 0.061 0.000 1.130 58 L HN 0.567 nan 8.230 nan 0.000 0.474 59 E N 2.411 122.623 120.200 0.020 0.000 2.409 59 E HA 0.048 4.398 4.350 -0.000 0.000 0.257 59 E C -0.294 176.310 176.600 0.007 0.000 1.150 59 E CA -0.029 56.375 56.400 0.007 0.000 0.942 59 E CB 0.876 30.551 29.700 -0.041 0.000 0.979 59 E HN 0.448 nan 8.360 nan 0.000 0.447 60 S N 1.049 116.754 115.700 0.009 0.000 2.531 60 S HA 0.442 4.912 4.470 -0.000 0.000 0.279 60 S C 0.818 175.420 174.600 0.004 0.000 1.305 60 S CA 0.738 58.944 58.200 0.010 0.000 1.058 60 S CB -0.171 63.036 63.200 0.012 0.000 0.899 60 S HN 0.898 nan 8.310 nan 0.000 0.493 61 G N 2.988 111.795 108.800 0.012 0.000 2.234 61 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.235 61 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.235 61 G C 0.169 175.079 174.900 0.017 0.000 0.997 61 G CA -0.007 45.101 45.100 0.013 0.000 0.623 61 G HN 0.835 nan 8.290 nan 0.000 0.514 62 V N 3.233 123.149 119.914 0.003 0.000 2.655 62 V HA 0.380 4.500 4.120 -0.000 0.000 0.300 62 V C -1.181 174.974 176.094 0.103 0.000 1.044 62 V CA -0.605 61.696 62.300 0.001 0.000 1.095 62 V CB 1.071 32.854 31.823 -0.067 0.000 0.952 62 V HN 0.232 nan 8.190 nan 0.000 0.485 63 P HA 0.206 nan 4.420 nan 0.000 0.274 63 P C 0.359 177.787 177.300 0.214 0.000 1.231 63 P CA -0.256 62.969 63.100 0.208 0.000 0.790 63 P CB 0.726 32.568 31.700 0.236 0.000 0.951 64 A N 3.227 126.105 122.820 0.098 0.000 2.125 64 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 64 A C 1.868 179.457 177.584 0.008 0.000 1.156 64 A CA 1.137 53.209 52.037 0.059 0.000 0.671 64 A CB -0.818 18.197 19.000 0.025 0.000 0.794 64 A HN 0.581 nan 8.150 nan 0.000 0.459 65 R N -1.173 119.286 120.500 -0.069 0.000 2.081 65 R HA -0.059 4.281 4.340 -0.000 0.000 0.235 65 R C -0.184 175.976 176.300 -0.234 0.000 1.131 65 R CA 0.635 56.603 56.100 -0.219 0.000 0.960 65 R CB -0.690 29.368 30.300 -0.403 0.000 0.856 65 R HN 0.419 nan 8.270 nan 0.000 0.436 66 F N 2.093 122.015 119.950 -0.048 0.000 2.578 66 F HA 0.046 4.573 4.527 -0.000 0.000 0.376 66 F C 1.012 176.776 175.800 -0.060 0.000 1.085 66 F CA 0.467 58.431 58.000 -0.060 0.000 1.260 66 F CB 0.697 39.683 39.000 -0.022 0.000 1.095 66 F HN 0.103 nan 8.300 nan 0.000 0.573 67 S N 1.899 117.658 115.700 0.098 0.000 2.615 67 S HA 0.921 5.391 4.470 -0.000 0.000 0.269 67 S C -0.817 173.764 174.600 -0.031 0.000 1.161 67 S CA -0.306 57.914 58.200 0.033 0.000 0.817 67 S CB 1.816 65.013 63.200 -0.004 0.000 1.131 67 S HN 1.099 nan 8.310 nan 0.000 0.467 68 G N 0.071 108.879 108.800 0.014 0.000 2.720 68 G HA2 0.729 4.689 3.960 -0.000 0.000 0.295 68 G HA3 0.729 4.689 3.960 -0.000 0.000 0.295 68 G C -0.883 174.099 174.900 0.136 0.000 1.437 68 G CA 0.012 45.135 45.100 0.038 0.000 0.886 68 G HN 1.696 nan 8.290 nan 0.000 0.509 69 S N -0.649 115.172 115.700 0.201 0.000 2.688 69 S HA 0.993 5.463 4.470 -0.000 0.000 0.275 69 S C 0.029 174.809 174.600 0.300 0.000 1.175 69 S CA 0.733 59.057 58.200 0.207 0.000 0.818 69 S CB 1.556 64.813 63.200 0.096 0.000 1.157 69 S HN 2.792 nan 8.310 nan 0.000 0.482 70 G N 0.131 109.036 108.800 0.175 0.000 2.347 70 G HA2 0.485 4.445 3.960 -0.000 0.000 0.341 70 G HA3 0.485 4.445 3.960 -0.000 0.000 0.341 70 G C -0.567 174.301 174.900 -0.054 0.000 1.287 70 G CA 0.404 45.445 45.100 -0.100 0.000 0.984 70 G HN 2.511 nan 8.290 nan 0.000 0.526 71 S N -1.786 113.544 115.700 -0.617 0.000 2.683 71 S HA 0.753 5.223 4.470 -0.000 0.000 0.278 71 S C 1.166 175.621 174.600 -0.243 0.000 1.059 71 S CA 0.770 58.930 58.200 -0.066 0.000 0.847 71 S CB 0.998 64.218 63.200 0.034 0.000 1.078 71 S HN 3.192 nan 8.310 nan 0.000 0.456 72 G N 2.062 110.921 108.800 0.097 0.000 2.846 72 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.317 72 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.317 72 G C 0.913 175.811 174.900 -0.003 0.000 1.210 72 G CA 1.681 46.779 45.100 -0.003 0.000 0.972 72 G HN 2.378 nan 8.290 nan 0.000 0.567 73 T N -2.250 112.216 114.554 -0.147 0.000 3.040 73 T HA 0.459 4.809 4.350 -0.000 0.000 0.266 73 T C -0.003 174.589 174.700 -0.180 0.000 1.005 73 T CA 0.899 62.951 62.100 -0.080 0.000 0.906 73 T CB 0.725 69.552 68.868 -0.069 0.000 1.082 73 T HN 0.490 nan 8.240 nan 0.000 0.531 74 D N 0.715 120.782 120.400 -0.555 0.000 2.629 74 D HA 0.575 5.215 4.640 -0.000 0.000 0.250 74 D C -1.395 174.317 176.300 -0.979 0.000 1.126 74 D CA -0.281 53.422 54.000 -0.496 0.000 0.852 74 D CB 1.918 42.556 40.800 -0.270 0.000 1.335 74 D HN 0.188 nan 8.370 nan 0.000 0.518 75 F N 0.163 120.177 119.950 0.107 0.000 2.599 75 F HA 0.428 4.955 4.527 -0.000 0.000 0.311 75 F C 0.564 176.621 175.800 0.427 0.000 1.076 75 F CA -0.673 57.464 58.000 0.229 0.000 0.937 75 F CB 2.312 41.425 39.000 0.189 0.000 1.282 75 F HN 0.076 nan 8.300 nan 0.000 0.460 76 T N 0.663 115.556 114.554 0.565 0.000 2.906 76 T HA 0.768 5.118 4.350 -0.000 0.000 0.295 76 T C -1.707 172.978 174.700 -0.026 0.000 1.075 76 T CA -0.840 61.436 62.100 0.294 0.000 1.005 76 T CB 2.122 71.039 68.868 0.082 0.000 1.136 76 T HN 0.726 nan 8.240 nan 0.000 0.498 77 L N 2.186 123.044 121.223 -0.608 0.000 2.438 77 L HA 0.754 5.094 4.340 -0.000 0.000 0.270 77 L C -1.251 175.328 176.870 -0.485 0.000 0.972 77 L CA -0.230 54.063 54.840 -0.913 0.000 0.831 77 L CB 1.688 42.585 42.059 -1.937 0.000 1.273 77 L HN 1.207 nan 8.230 nan 0.000 0.405 78 T N 5.026 119.403 114.554 -0.294 0.000 2.991 78 T HA 0.544 4.894 4.350 -0.000 0.000 0.303 78 T C -0.363 174.193 174.700 -0.240 0.000 1.015 78 T CA -0.564 61.388 62.100 -0.246 0.000 1.007 78 T CB 0.986 69.746 68.868 -0.179 0.000 1.034 78 T HN 0.461 nan 8.240 nan 0.000 0.446 79 I N 4.704 125.076 120.570 -0.330 0.000 2.496 79 I HA 0.170 4.340 4.170 -0.000 0.000 0.285 79 I C 1.903 177.832 176.117 -0.313 0.000 1.080 79 I CA -0.495 60.525 61.300 -0.467 0.000 1.404 79 I CB 1.444 39.093 38.000 -0.584 0.000 1.403 79 I HN 0.919 nan 8.210 nan 0.000 0.539 80 S N 3.341 118.878 115.700 -0.271 0.000 2.447 80 S HA -0.062 4.407 4.470 -0.000 0.000 0.233 80 S C 0.673 175.174 174.600 -0.166 0.000 1.006 80 S CA 0.467 58.559 58.200 -0.180 0.000 0.957 80 S CB -0.191 62.927 63.200 -0.136 0.000 0.773 80 S HN 0.813 nan 8.310 nan 0.000 0.507 81 S N 0.204 115.782 115.700 -0.203 0.000 2.392 81 S HA 0.424 4.894 4.470 -0.000 0.000 0.246 81 S C -0.671 173.807 174.600 -0.205 0.000 0.999 81 S CA -0.928 57.173 58.200 -0.164 0.000 1.059 81 S CB 0.294 63.424 63.200 -0.117 0.000 1.194 81 S HN 0.147 nan 8.310 nan 0.000 0.421 82 V N 3.504 123.280 119.914 -0.229 0.000 2.872 82 V HA 0.069 4.189 4.120 -0.000 0.000 0.302 82 V C 0.635 176.593 176.094 -0.227 0.000 1.166 82 V CA 0.815 62.933 62.300 -0.303 0.000 1.298 82 V CB -0.047 31.564 31.823 -0.354 0.000 0.894 82 V HN 0.912 nan 8.190 nan 0.000 0.509 83 E N 5.040 125.094 120.200 -0.242 0.000 2.369 83 E HA 0.318 4.668 4.350 -0.000 0.000 0.270 83 E C -2.061 174.496 176.600 -0.071 0.000 0.909 83 E CA -1.874 54.464 56.400 -0.104 0.000 0.775 83 E CB 1.834 31.492 29.700 -0.069 0.000 1.270 83 E HN 0.285 nan 8.360 nan 0.000 0.445 84 P HA -0.304 nan 4.420 nan 0.000 0.217 84 P C 1.016 178.440 177.300 0.206 0.000 1.158 84 P CA 1.793 65.032 63.100 0.232 0.000 0.887 84 P CB 0.105 31.906 31.700 0.168 0.000 0.792 85 E N -0.660 119.608 120.200 0.113 0.000 2.160 85 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 85 E C 1.199 177.876 176.600 0.129 0.000 0.991 85 E CA 1.271 57.743 56.400 0.120 0.000 0.810 85 E CB -1.052 28.708 29.700 0.101 0.000 0.742 85 E HN 0.239 nan 8.360 nan 0.000 0.466 86 D N 0.582 121.011 120.400 0.048 0.000 2.309 86 D HA -0.060 4.580 4.640 -0.000 0.000 0.212 86 D C -0.146 176.186 176.300 0.054 0.000 0.968 86 D CA 0.556 54.599 54.000 0.071 0.000 0.882 86 D CB -0.354 40.366 40.800 -0.134 0.000 0.918 86 D HN 0.160 nan 8.370 nan 0.000 0.503 87 F N 0.559 120.614 119.950 0.176 0.000 2.541 87 F HA 0.337 4.864 4.527 -0.000 0.000 0.378 87 F C 1.052 176.966 175.800 0.191 0.000 1.068 87 F CA -0.092 58.013 58.000 0.174 0.000 1.199 87 F CB 0.515 39.581 39.000 0.109 0.000 1.091 87 F HN -0.112 nan 8.300 nan 0.000 0.555 88 A N 2.239 125.307 122.820 0.414 0.000 2.799 88 A HA 0.679 4.999 4.320 -0.000 0.000 0.308 88 A C -1.046 176.706 177.584 0.279 0.000 1.108 88 A CA -0.756 51.433 52.037 0.254 0.000 0.600 88 A CB 0.780 19.824 19.000 0.074 0.000 1.452 88 A HN 0.356 nan 8.150 nan 0.000 0.617 89 T N 0.541 115.151 114.554 0.092 0.000 2.829 89 T HA 0.670 5.020 4.350 -0.000 0.000 0.280 89 T C -1.859 172.777 174.700 -0.107 0.000 0.999 89 T CA 0.151 62.294 62.100 0.071 0.000 0.983 89 T CB 0.415 69.265 68.868 -0.030 0.000 0.968 89 T HN 0.358 nan 8.240 nan 0.000 0.446 90 Y N 2.186 122.406 120.300 -0.134 0.000 2.393 90 Y HA 0.588 5.138 4.550 -0.000 0.000 0.341 90 Y C -0.587 175.260 175.900 -0.087 0.000 0.988 90 Y CA -1.325 56.775 58.100 0.000 0.000 1.078 90 Y CB 1.050 39.605 38.460 0.158 0.000 1.203 90 Y HN 0.557 nan 8.280 nan 0.000 0.453 91 Y N 1.396 121.970 120.300 0.457 0.000 2.429 91 Y HA 0.575 5.125 4.550 -0.000 0.000 0.342 91 Y C 0.120 176.285 175.900 0.443 0.000 1.004 91 Y CA -1.381 56.943 58.100 0.373 0.000 1.075 91 Y CB 1.420 40.004 38.460 0.206 0.000 1.214 91 Y HN 0.735 nan 8.280 nan 0.000 0.455 92 c N 2.046 120.801 118.600 0.258 0.000 2.397 92 c HA 0.847 5.417 4.570 -0.000 0.000 0.343 92 c C -0.681 173.378 174.090 -0.051 0.000 1.188 92 c CA -0.643 55.475 56.329 -0.351 0.000 1.992 92 c CB 1.285 43.142 42.510 -1.088 0.000 2.358 92 c HN 0.879 nan 8.230 nan 0.000 0.518 93 Q N 1.926 121.654 119.800 -0.119 0.000 2.327 93 Q HA 0.307 4.647 4.340 -0.000 0.000 0.265 93 Q C -1.082 174.877 176.000 -0.068 0.000 0.993 93 Q CA -0.158 55.561 55.803 -0.141 0.000 0.885 93 Q CB 1.628 30.129 28.738 -0.394 0.000 1.379 93 Q HN 1.144 nan 8.270 nan 0.000 0.408 94 H N 0.746 119.683 119.070 -0.223 0.000 2.417 94 H HA 0.718 5.274 4.556 -0.000 0.000 0.325 94 H C 0.008 175.335 175.328 -0.002 0.000 1.549 94 H CA -0.047 55.907 56.048 -0.156 0.000 1.476 94 H CB 1.077 30.777 29.762 -0.103 0.000 1.732 94 H HN 0.582 nan 8.280 nan 0.000 0.695 95 S N -1.072 114.547 115.700 -0.135 0.000 2.690 95 S HA -0.055 4.415 4.470 -0.000 0.000 0.227 95 S C 0.253 174.746 174.600 -0.178 0.000 0.750 95 S CA -0.835 57.267 58.200 -0.164 0.000 1.015 95 S CB -1.159 62.145 63.200 0.174 0.000 1.556 95 S HN 0.884 nan 8.310 nan 0.000 0.487 96 W N 3.089 124.030 121.300 -0.599 0.000 2.476 96 W HA 0.222 4.882 4.660 -0.000 0.000 0.281 96 W C 0.499 176.805 176.519 -0.354 0.000 1.230 96 W CA 1.347 58.466 57.345 -0.376 0.000 1.287 96 W CB 0.199 29.576 29.460 -0.139 0.000 1.108 96 W HN 0.756 nan 8.180 nan 0.000 0.567 97 E N -0.891 119.160 120.200 -0.248 0.000 2.415 97 E HA 0.270 4.620 4.350 -0.000 0.000 0.271 97 E C -1.371 175.138 176.600 -0.150 0.000 1.094 97 E CA -0.799 55.486 56.400 -0.191 0.000 0.881 97 E CB 0.927 30.604 29.700 -0.040 0.000 1.581 97 E HN -0.142 nan 8.360 nan 0.000 0.460 98 I N 2.081 122.599 120.570 -0.088 0.000 2.353 98 I HA 0.351 4.521 4.170 -0.000 0.000 0.293 98 I C -2.000 174.118 176.117 0.002 0.000 0.992 98 I CA -1.949 59.320 61.300 -0.052 0.000 1.268 98 I CB 1.393 39.363 38.000 -0.050 0.000 1.387 98 I HN 0.436 nan 8.210 nan 0.000 0.478 99 P HA 0.384 nan 4.420 nan 0.000 0.290 99 P C -2.732 174.610 177.300 0.071 0.000 1.275 99 P CA -1.978 61.137 63.100 0.025 0.000 0.841 99 P CB 0.889 32.609 31.700 0.033 0.000 1.042 100 P HA 0.098 nan 4.420 nan 0.000 0.271 100 P C -0.461 176.863 177.300 0.041 0.000 1.218 100 P CA 0.343 63.452 63.100 0.015 0.000 0.780 100 P CB 0.451 32.065 31.700 -0.142 0.000 0.901 101 T N -0.611 113.985 114.554 0.069 0.000 2.893 101 T HA 0.640 4.990 4.350 -0.000 0.000 0.293 101 T C -0.498 174.062 174.700 -0.233 0.000 1.027 101 T CA -0.629 61.411 62.100 -0.101 0.000 0.988 101 T CB 0.665 69.483 68.868 -0.083 0.000 1.043 101 T HN 0.086 nan 8.240 nan 0.000 0.461 102 F N 0.817 120.715 119.950 -0.087 0.000 2.403 102 F HA 0.665 5.192 4.527 0.000 0.000 0.326 102 F C 1.471 177.251 175.800 -0.033 0.000 1.081 102 F CA -0.379 57.569 58.000 -0.087 0.000 1.041 102 F CB 1.081 39.976 39.000 -0.176 0.000 1.234 102 F HN 0.984 nan 8.300 nan 0.000 0.503 103 G N 0.098 109.042 108.800 0.241 0.000 2.651 103 G HA2 0.359 4.319 3.960 -0.000 0.000 0.260 103 G HA3 0.359 4.319 3.960 -0.000 0.000 0.260 103 G C 0.997 176.060 174.900 0.271 0.000 1.216 103 G CA -0.256 44.951 45.100 0.178 0.000 0.913 103 G HN 0.912 nan 8.290 nan 0.000 0.535 104 G N -1.207 107.706 108.800 0.189 0.000 2.471 104 G HA2 0.437 4.397 3.960 -0.000 0.000 0.219 104 G HA3 0.437 4.397 3.960 -0.000 0.000 0.219 104 G C 1.006 176.043 174.900 0.228 0.000 1.125 104 G CA 1.040 46.254 45.100 0.189 0.000 0.775 104 G HN 2.027 nan 8.290 nan 0.000 0.548 105 G N -2.532 106.353 108.800 0.142 0.000 2.629 105 G HA2 0.262 4.222 3.960 -0.000 0.000 0.686 105 G HA3 0.262 4.222 3.960 -0.000 0.000 0.686 105 G C -0.739 174.129 174.900 -0.052 0.000 1.232 105 G CA -0.296 44.688 45.100 -0.193 0.000 0.803 105 G HN 0.628 nan 8.290 nan 0.000 0.638 106 T N 0.776 115.296 114.554 -0.056 0.000 2.971 106 T HA 0.551 4.901 4.350 -0.000 0.000 0.304 106 T C -0.083 174.659 174.700 0.069 0.000 1.038 106 T CA -0.565 61.561 62.100 0.045 0.000 1.007 106 T CB 1.655 70.581 68.868 0.097 0.000 1.055 106 T HN 0.790 nan 8.240 nan 0.000 0.451 107 K N 2.945 123.391 120.400 0.077 0.000 2.201 107 K HA 0.534 4.854 4.320 -0.000 0.000 0.278 107 K C -0.627 176.073 176.600 0.167 0.000 1.027 107 K CA -0.742 55.620 56.287 0.125 0.000 0.909 107 K CB 0.578 33.138 32.500 0.100 0.000 1.062 107 K HN 0.302 nan 8.250 nan 0.000 0.465 108 L N 4.660 126.033 121.223 0.249 0.000 2.407 108 L HA 0.249 4.588 4.340 -0.000 0.000 0.261 108 L C -0.224 176.913 176.870 0.446 0.000 1.108 108 L CA 0.172 55.166 54.840 0.257 0.000 0.995 108 L CB 0.204 42.375 42.059 0.187 0.000 1.349 108 L HN 0.733 nan 8.230 nan 0.000 0.423 109 E N 2.758 123.149 120.200 0.318 0.000 2.392 109 E HA 0.180 4.530 4.350 -0.000 0.000 0.259 109 E C -0.480 176.241 176.600 0.203 0.000 1.108 109 E CA -0.453 56.096 56.400 0.248 0.000 0.916 109 E CB 0.888 30.715 29.700 0.212 0.000 0.989 109 E HN 0.486 nan 8.360 nan 0.000 0.432 110 I N 3.674 124.138 120.570 -0.177 0.000 2.337 110 I HA 0.114 4.284 4.170 -0.000 0.000 0.291 110 I C 0.748 176.825 176.117 -0.065 0.000 1.046 110 I CA -0.185 60.856 61.300 -0.431 0.000 1.324 110 I CB 0.688 38.251 38.000 -0.728 0.000 1.409 110 I HN 0.308 nan 8.210 nan 0.000 0.494 111 K N 6.356 126.770 120.400 0.025 0.000 2.414 111 K HA 0.267 4.587 4.320 -0.000 0.000 0.272 111 K C -0.376 176.109 176.600 -0.193 0.000 0.993 111 K CA 0.019 56.311 56.287 0.009 0.000 0.964 111 K CB 0.587 33.114 32.500 0.044 0.000 0.925 111 K HN 0.659 nan 8.250 nan 0.000 0.487 112 R N -0.304 119.959 120.500 -0.396 0.000 2.725 112 R HA 0.109 4.449 4.340 -0.000 0.000 0.254 112 R C -1.227 174.747 176.300 -0.543 0.000 1.076 112 R CA -0.829 54.976 56.100 -0.491 0.000 0.940 112 R CB -0.075 29.855 30.300 -0.617 0.000 1.260 112 R HN 0.575 nan 8.270 nan 0.000 0.466 113 T N -0.118 114.268 114.554 -0.281 0.000 2.937 113 T HA 0.234 4.584 4.350 -0.000 0.000 0.316 113 T C 0.915 175.543 174.700 -0.119 0.000 1.079 113 T CA -0.575 61.438 62.100 -0.145 0.000 1.131 113 T CB 0.598 69.421 68.868 -0.073 0.000 1.000 113 T HN 0.434 nan 8.240 nan 0.000 0.549 114 V N 1.770 121.715 119.914 0.053 0.000 3.388 114 V HA 0.372 4.492 4.120 -0.000 0.000 0.301 114 V C 0.829 177.020 176.094 0.162 0.000 1.160 114 V CA 0.783 63.212 62.300 0.216 0.000 1.277 114 V CB 0.085 32.035 31.823 0.212 0.000 1.018 114 V HN 1.417 nan 8.190 nan 0.000 0.504 115 A N 2.498 125.465 122.820 0.246 0.000 2.500 115 A HA 0.737 5.057 4.320 -0.000 0.000 0.291 115 A C -0.357 177.286 177.584 0.098 0.000 1.048 115 A CA 0.011 52.131 52.037 0.138 0.000 0.791 115 A CB 0.881 19.949 19.000 0.114 0.000 1.309 115 A HN 1.579 nan 8.150 nan 0.000 0.397 116 A N 3.987 126.815 122.820 0.014 0.000 2.386 116 A HA 0.760 5.080 4.320 -0.000 0.000 0.248 116 A C -2.183 175.327 177.584 -0.123 0.000 1.082 116 A CA -1.010 50.952 52.037 -0.125 0.000 0.789 116 A CB -0.232 18.728 19.000 -0.067 0.000 1.025 116 A HN 0.592 nan 8.150 nan 0.000 0.490 117 P HA 0.307 nan 4.420 nan 0.000 0.282 117 P C -0.774 176.473 177.300 -0.088 0.000 1.259 117 P CA -0.433 62.624 63.100 -0.072 0.000 0.826 117 P CB 1.469 33.025 31.700 -0.240 0.000 1.064 118 S N 0.489 116.177 115.700 -0.020 0.000 2.461 118 S HA 0.412 4.882 4.470 -0.000 0.000 0.322 118 S C 0.402 174.797 174.600 -0.341 0.000 1.063 118 S CA -0.754 57.327 58.200 -0.197 0.000 1.120 118 S CB 0.083 63.212 63.200 -0.118 0.000 0.968 118 S HN 0.454 nan 8.310 nan 0.000 0.467 119 V N 1.869 121.534 119.914 -0.416 0.000 2.785 119 V HA 0.816 4.936 4.120 -0.000 0.000 0.300 119 V C -1.063 174.705 176.094 -0.544 0.000 1.062 119 V CA -0.717 61.412 62.300 -0.286 0.000 1.029 119 V CB 0.260 31.974 31.823 -0.181 0.000 1.024 119 V HN 0.757 nan 8.190 nan 0.000 0.477 120 F N 4.380 124.342 119.950 0.019 0.000 2.588 120 F HA 0.588 5.115 4.527 -0.000 0.000 0.314 120 F C -0.418 175.375 175.800 -0.010 0.000 1.134 120 F CA -0.614 57.354 58.000 -0.053 0.000 0.961 120 F CB 1.931 40.882 39.000 -0.082 0.000 1.239 120 F HN 0.637 nan 8.300 nan 0.000 0.448 121 I N 3.571 124.180 120.570 0.066 0.000 2.362 121 I HA 0.546 4.716 4.170 -0.000 0.000 0.289 121 I C -1.585 174.529 176.117 -0.005 0.000 0.994 121 I CA -0.500 60.901 61.300 0.168 0.000 1.158 121 I CB 0.773 38.909 38.000 0.227 0.000 1.315 121 I HN 0.481 nan 8.210 nan 0.000 0.451 122 F N 8.575 128.587 119.950 0.104 0.000 2.427 122 F HA 0.575 5.102 4.527 -0.000 0.000 0.346 122 F C -2.185 173.563 175.800 -0.087 0.000 1.120 122 F CA -2.149 55.839 58.000 -0.021 0.000 1.033 122 F CB 1.157 40.157 39.000 -0.000 0.000 1.126 122 F HN 0.324 nan 8.300 nan 0.000 0.462 123 P HA 0.325 nan 4.420 nan 0.000 0.285 123 P C -2.687 174.542 177.300 -0.119 0.000 1.269 123 P CA -2.246 60.672 63.100 -0.302 0.000 0.844 123 P CB 0.352 31.434 31.700 -1.030 0.000 1.094 124 P HA -0.067 nan 4.420 nan 0.000 0.255 124 P C -0.229 177.030 177.300 -0.069 0.000 1.141 124 P CA 0.826 63.809 63.100 -0.196 0.000 0.767 124 P CB -0.538 30.907 31.700 -0.424 0.000 0.726 125 S N 2.822 118.488 115.700 -0.056 0.000 2.546 125 S HA -0.043 4.427 4.470 -0.000 0.000 0.290 125 S C 1.165 175.760 174.600 -0.008 0.000 1.262 125 S CA -0.438 57.748 58.200 -0.022 0.000 1.083 125 S CB 0.358 63.541 63.200 -0.029 0.000 0.859 125 S HN 0.431 nan 8.310 nan 0.000 0.495 126 D N 2.372 122.780 120.400 0.013 0.000 2.133 126 D HA -0.206 4.434 4.640 -0.000 0.000 0.192 126 D C 1.804 178.114 176.300 0.016 0.000 1.001 126 D CA 1.663 55.680 54.000 0.029 0.000 0.844 126 D CB -0.178 40.640 40.800 0.030 0.000 0.944 126 D HN 0.902 nan 8.370 nan 0.000 0.447 127 E N 0.225 120.428 120.200 0.005 0.000 2.160 127 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 127 E C 1.938 178.534 176.600 -0.007 0.000 0.991 127 E CA 0.910 57.310 56.400 -0.000 0.000 0.810 127 E CB 0.023 29.720 29.700 -0.005 0.000 0.742 127 E HN 0.265 nan 8.360 nan 0.000 0.466 128 Q N 0.065 119.855 119.800 -0.017 0.000 2.311 128 Q HA -0.069 4.271 4.340 -0.000 0.000 0.203 128 Q C 2.111 178.097 176.000 -0.023 0.000 0.954 128 Q CA 0.405 56.190 55.803 -0.029 0.000 0.885 128 Q CB 0.183 28.891 28.738 -0.051 0.000 0.963 128 Q HN 0.386 nan 8.270 nan 0.000 0.471 129 L N 0.355 121.575 121.223 -0.005 0.000 2.313 129 L HA -0.054 4.286 4.340 -0.000 0.000 0.214 129 L C 1.790 178.674 176.870 0.023 0.000 1.119 129 L CA 0.550 55.402 54.840 0.020 0.000 0.809 129 L CB 0.033 42.133 42.059 0.068 0.000 0.933 129 L HN -0.096 nan 8.230 nan 0.000 0.449 130 K N -0.064 120.345 120.400 0.015 0.000 2.611 130 K HA 0.028 4.348 4.320 -0.000 0.000 0.193 130 K C 0.810 177.414 176.600 0.006 0.000 1.026 130 K CA 0.349 56.644 56.287 0.012 0.000 1.063 130 K CB -0.191 32.315 32.500 0.009 0.000 0.839 130 K HN 0.153 nan 8.250 nan 0.000 0.505 131 S N -2.105 113.597 115.700 0.002 0.000 2.937 131 S HA 0.268 4.738 4.470 -0.000 0.000 0.252 131 S C 1.078 175.677 174.600 -0.003 0.000 1.022 131 S CA -0.212 57.986 58.200 -0.004 0.000 1.079 131 S CB 0.946 64.139 63.200 -0.012 0.000 1.035 131 S HN 0.324 nan 8.310 nan 0.000 0.594 132 G N 2.064 110.867 108.800 0.006 0.000 2.220 132 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.269 132 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.269 132 G C 0.143 175.045 174.900 0.002 0.000 0.977 132 G CA 0.726 45.831 45.100 0.009 0.000 0.634 132 G HN 0.662 nan 8.290 nan 0.000 0.539 133 T N -0.266 114.279 114.554 -0.014 0.000 2.807 133 T HA 0.768 5.118 4.350 -0.000 0.000 0.279 133 T C -0.152 174.504 174.700 -0.073 0.000 0.993 133 T CA 0.201 62.279 62.100 -0.038 0.000 0.970 133 T CB 2.290 71.131 68.868 -0.046 0.000 0.950 133 T HN 1.489 nan 8.240 nan 0.000 0.441 134 A N 2.605 125.355 122.820 -0.117 0.000 2.310 134 A HA 0.713 5.033 4.320 -0.000 0.000 0.304 134 A C 0.083 177.474 177.584 -0.322 0.000 1.231 134 A CA -0.889 50.985 52.037 -0.273 0.000 0.799 134 A CB 0.637 19.424 19.000 -0.355 0.000 1.162 134 A HN 0.904 nan 8.150 nan 0.000 0.486 135 S N 1.388 116.912 115.700 -0.294 0.000 2.519 135 S HA 0.620 5.090 4.470 -0.000 0.000 0.309 135 S C -0.553 173.903 174.600 -0.240 0.000 1.100 135 S CA -0.718 57.331 58.200 -0.251 0.000 1.059 135 S CB 1.368 64.475 63.200 -0.156 0.000 1.008 135 S HN 1.564 nan 8.310 nan 0.000 0.478 136 V N 4.191 123.957 119.914 -0.247 0.000 2.370 136 V HA 0.639 4.759 4.120 -0.000 0.000 0.279 136 V C -0.719 175.475 176.094 0.166 0.000 1.029 136 V CA -0.446 61.833 62.300 -0.036 0.000 0.870 136 V CB 1.143 33.005 31.823 0.065 0.000 0.984 136 V HN 0.848 nan 8.190 nan 0.000 0.451 137 V N 7.282 127.357 119.914 0.269 0.000 2.427 137 V HA 0.436 4.556 4.120 -0.000 0.000 0.286 137 V C 0.228 176.633 176.094 0.518 0.000 1.034 137 V CA -0.338 62.165 62.300 0.339 0.000 0.893 137 V CB 1.372 33.263 31.823 0.112 0.000 0.982 137 V HN 1.112 nan 8.190 nan 0.000 0.452 138 c N 7.382 126.284 118.600 0.504 0.000 2.411 138 c HA 0.902 5.472 4.570 -0.000 0.000 0.330 138 c C -0.752 173.510 174.090 0.288 0.000 1.224 138 c CA -0.699 55.825 56.329 0.325 0.000 1.770 138 c CB 0.685 43.174 42.510 -0.034 0.000 2.297 138 c HN 0.902 nan 8.230 nan 0.000 0.507 139 L N 5.842 127.264 121.223 0.332 0.000 2.439 139 L HA 0.727 5.067 4.340 -0.000 0.000 0.270 139 L C -1.537 175.540 176.870 0.345 0.000 0.972 139 L CA -0.246 54.798 54.840 0.341 0.000 0.836 139 L CB 1.524 43.837 42.059 0.424 0.000 1.255 139 L HN 0.654 nan 8.230 nan 0.000 0.404 140 L N 5.285 126.662 121.223 0.257 0.000 2.270 140 L HA 0.451 4.791 4.340 -0.000 0.000 0.286 140 L C 0.395 177.532 176.870 0.444 0.000 1.059 140 L CA 0.319 55.286 54.840 0.212 0.000 0.839 140 L CB 0.474 42.476 42.059 -0.094 0.000 1.221 140 L HN 0.692 nan 8.230 nan 0.000 0.431 141 N N 2.204 121.177 118.700 0.455 0.000 2.530 141 N HA 0.096 4.836 4.740 -0.000 0.000 0.277 141 N C -0.215 175.503 175.510 0.348 0.000 1.168 141 N CA -0.571 52.723 53.050 0.405 0.000 0.979 141 N CB 0.437 39.159 38.487 0.393 0.000 1.141 141 N HN 0.595 nan 8.380 nan 0.000 0.459 142 N N 1.557 120.383 118.700 0.210 0.000 2.726 142 N HA -0.244 4.496 4.740 -0.000 0.000 0.287 142 N C -1.231 174.365 175.510 0.144 0.000 1.052 142 N CA 0.733 53.834 53.050 0.086 0.000 0.805 142 N CB -1.025 37.497 38.487 0.059 0.000 0.944 142 N HN 0.331 nan 8.380 nan 0.000 0.574 143 F N -0.812 119.191 119.950 0.087 0.000 2.585 143 F HA 0.868 5.395 4.527 -0.000 0.000 0.350 143 F C -0.141 175.811 175.800 0.253 0.000 1.074 143 F CA -1.463 56.583 58.000 0.076 0.000 1.032 143 F CB 1.203 40.176 39.000 -0.045 0.000 1.330 143 F HN 0.102 nan 8.300 nan 0.000 0.495 144 Y N -0.379 120.189 120.300 0.446 0.000 2.527 144 Y HA 0.365 4.915 4.550 -0.000 0.000 0.328 144 Y C -3.098 173.100 175.900 0.497 0.000 1.216 144 Y CA -1.990 56.341 58.100 0.386 0.000 1.152 144 Y CB 1.498 39.997 38.460 0.066 0.000 1.342 144 Y HN 0.460 nan 8.280 nan 0.000 0.465 145 P HA 0.083 nan 4.420 nan 0.000 0.273 145 P C 0.174 177.504 177.300 0.051 0.000 1.258 145 P CA 0.020 62.729 63.100 -0.652 0.000 0.802 145 P CB 0.571 32.060 31.700 -0.353 0.000 1.040 146 R N -0.112 120.356 120.500 -0.053 0.000 2.280 146 R HA -0.057 4.283 4.340 -0.000 0.000 0.207 146 R C -0.221 176.113 176.300 0.056 0.000 1.043 146 R CA 0.670 56.731 56.100 -0.066 0.000 1.006 146 R CB -0.186 29.658 30.300 -0.760 0.000 0.885 146 R HN 0.492 nan 8.270 nan 0.000 0.467 147 E N 0.351 120.525 120.200 -0.043 0.000 2.328 147 E HA 0.176 4.526 4.350 -0.000 0.000 0.265 147 E C -1.000 175.556 176.600 -0.074 0.000 1.057 147 E CA 0.296 56.650 56.400 -0.077 0.000 0.916 147 E CB 1.356 30.978 29.700 -0.129 0.000 0.993 147 E HN 0.254 nan 8.360 nan 0.000 0.446 148 A N 4.043 126.841 122.820 -0.037 0.000 2.604 148 A HA 0.296 4.616 4.320 -0.000 0.000 0.285 148 A C -0.590 176.949 177.584 -0.076 0.000 1.095 148 A CA -0.906 51.090 52.037 -0.068 0.000 0.842 148 A CB 0.468 19.346 19.000 -0.204 0.000 1.385 148 A HN 0.462 nan 8.150 nan 0.000 0.404 149 K N 1.368 121.730 120.400 -0.064 0.000 2.326 149 K HA 0.513 4.833 4.320 -0.000 0.000 0.275 149 K C -0.729 175.825 176.600 -0.077 0.000 1.018 149 K CA 0.096 56.352 56.287 -0.053 0.000 0.962 149 K CB 0.688 33.163 32.500 -0.041 0.000 0.953 149 K HN 0.532 nan 8.250 nan 0.000 0.475 150 V N 4.173 124.047 119.914 -0.067 0.000 2.558 150 V HA 0.168 4.288 4.120 -0.000 0.000 0.261 150 V C -0.655 175.379 176.094 -0.099 0.000 0.958 150 V CA -0.857 61.371 62.300 -0.119 0.000 0.852 150 V CB 0.655 32.408 31.823 -0.118 0.000 1.067 150 V HN 0.820 nan 8.190 nan 0.000 0.468 151 Q N 1.634 121.380 119.800 -0.090 0.000 2.299 151 Q HA 0.466 4.806 4.340 -0.000 0.000 0.246 151 Q C -1.220 174.759 176.000 -0.034 0.000 0.935 151 Q CA -0.075 55.725 55.803 -0.006 0.000 0.887 151 Q CB 1.685 30.424 28.738 0.002 0.000 1.223 151 Q HN 0.695 nan 8.270 nan 0.000 0.439 152 W N 1.843 123.156 121.300 0.022 0.000 2.606 152 W HA 0.456 5.116 4.660 -0.000 0.000 0.332 152 W C -0.511 176.015 176.519 0.012 0.000 1.052 152 W CA -0.504 56.862 57.345 0.035 0.000 1.223 152 W CB 1.442 30.938 29.460 0.060 0.000 1.383 152 W HN 0.260 nan 8.180 nan 0.000 0.524 153 K N 2.791 123.381 120.400 0.317 0.000 2.578 153 K HA 0.451 4.771 4.320 -0.000 0.000 0.250 153 K C -1.491 175.140 176.600 0.052 0.000 0.955 153 K CA -0.835 55.527 56.287 0.124 0.000 0.825 153 K CB 2.149 34.669 32.500 0.034 0.000 1.151 153 K HN 0.138 nan 8.250 nan 0.000 0.432 154 V N 2.969 122.845 119.914 -0.064 0.000 2.347 154 V HA 0.095 4.215 4.120 -0.000 0.000 0.280 154 V C -0.140 175.683 176.094 -0.452 0.000 1.021 154 V CA -0.514 61.593 62.300 -0.321 0.000 0.847 154 V CB 1.081 32.733 31.823 -0.285 0.000 0.990 154 V HN 0.823 nan 8.190 nan 0.000 0.444 155 D N 5.091 125.194 120.400 -0.495 0.000 2.686 155 D HA -0.204 4.436 4.640 -0.000 0.000 0.235 155 D C 0.965 177.112 176.300 -0.256 0.000 1.160 155 D CA 1.260 55.024 54.000 -0.393 0.000 0.645 155 D CB -0.859 39.619 40.800 -0.537 0.000 1.039 155 D HN 0.871 nan 8.370 nan 0.000 0.423 156 N N -3.347 115.242 118.700 -0.184 0.000 2.961 156 N HA -0.241 4.499 4.740 -0.000 0.000 0.223 156 N C 0.342 175.790 175.510 -0.103 0.000 0.866 156 N CA 1.473 54.453 53.050 -0.116 0.000 1.030 156 N CB -1.469 36.962 38.487 -0.095 0.000 1.037 156 N HN 0.599 nan 8.380 nan 0.000 0.608 157 A N 1.772 124.504 122.820 -0.147 0.000 2.457 157 A HA 0.353 4.673 4.320 -0.000 0.000 0.298 157 A C 0.798 178.350 177.584 -0.054 0.000 1.288 157 A CA -0.284 51.688 52.037 -0.108 0.000 0.956 157 A CB -0.002 18.904 19.000 -0.158 0.000 1.135 157 A HN 0.347 nan 8.150 nan 0.000 0.535 158 L N 3.749 124.960 121.223 -0.020 0.000 2.742 158 L HA 0.011 4.351 4.340 -0.000 0.000 0.275 158 L C 0.155 177.052 176.870 0.044 0.000 1.141 158 L CA 0.432 55.284 54.840 0.020 0.000 0.987 158 L CB -0.318 41.751 42.059 0.017 0.000 1.319 158 L HN 0.690 nan 8.230 nan 0.000 0.478 159 Q N 3.032 122.883 119.800 0.086 0.000 2.523 159 Q HA -0.056 4.284 4.340 -0.000 0.000 0.283 159 Q C 0.787 176.841 176.000 0.089 0.000 1.140 159 Q CA 0.911 56.770 55.803 0.095 0.000 0.981 159 Q CB 0.747 29.584 28.738 0.165 0.000 1.310 159 Q HN 0.838 nan 8.270 nan 0.000 0.483 160 S N -1.800 113.939 115.700 0.066 0.000 2.132 160 S HA 0.061 4.531 4.470 -0.000 0.000 0.218 160 S C 0.914 175.538 174.600 0.040 0.000 0.862 160 S CA 0.702 58.937 58.200 0.058 0.000 1.672 160 S CB -0.734 62.491 63.200 0.043 0.000 1.219 160 S HN 0.660 nan 8.310 nan 0.000 0.560 161 G N 2.141 110.958 108.800 0.028 0.000 2.654 161 G HA2 0.227 4.187 3.960 -0.000 0.000 0.215 161 G HA3 0.227 4.187 3.960 -0.000 0.000 0.215 161 G C 0.047 174.953 174.900 0.010 0.000 1.310 161 G CA 0.558 45.668 45.100 0.017 0.000 0.866 161 G HN 0.467 nan 8.290 nan 0.000 0.558 162 N N -0.179 118.515 118.700 -0.010 0.000 2.352 162 N HA 0.567 5.307 4.740 -0.000 0.000 0.291 162 N C -1.164 174.303 175.510 -0.071 0.000 1.040 162 N CA -0.396 52.639 53.050 -0.025 0.000 0.864 162 N CB 2.183 40.655 38.487 -0.025 0.000 1.440 162 N HN 0.456 nan 8.380 nan 0.000 0.483 163 S N 0.877 116.553 115.700 -0.040 0.000 2.537 163 S HA 0.510 4.980 4.470 -0.000 0.000 0.271 163 S C -1.273 173.349 174.600 0.036 0.000 1.148 163 S CA -0.944 57.225 58.200 -0.050 0.000 0.868 163 S CB 2.209 65.400 63.200 -0.014 0.000 1.115 163 S HN 0.379 nan 8.310 nan 0.000 0.461 164 Q N 0.730 120.561 119.800 0.052 0.000 2.310 164 Q HA 0.416 4.756 4.340 -0.000 0.000 0.270 164 Q C -1.077 174.985 176.000 0.104 0.000 1.025 164 Q CA -0.417 55.425 55.803 0.065 0.000 0.772 164 Q CB 2.336 31.093 28.738 0.031 0.000 1.253 164 Q HN 0.702 nan 8.270 nan 0.000 0.450 165 E N 0.931 121.192 120.200 0.103 0.000 2.242 165 E HA 0.494 4.844 4.350 -0.000 0.000 0.275 165 E C -0.890 175.760 176.600 0.083 0.000 1.002 165 E CA -0.365 56.101 56.400 0.110 0.000 0.841 165 E CB 1.975 31.736 29.700 0.101 0.000 1.109 165 E HN 0.343 nan 8.360 nan 0.000 0.394 166 S N 1.431 117.185 115.700 0.090 0.000 2.546 166 S HA 0.581 5.051 4.470 -0.000 0.000 0.274 166 S C -1.212 173.442 174.600 0.091 0.000 1.121 166 S CA -0.619 57.624 58.200 0.071 0.000 0.887 166 S CB 1.391 64.625 63.200 0.057 0.000 1.094 166 S HN 0.225 nan 8.310 nan 0.000 0.474 167 V N 2.107 122.065 119.914 0.073 0.000 3.158 167 V HA 0.775 4.895 4.120 -0.000 0.000 0.311 167 V C -0.024 176.115 176.094 0.074 0.000 1.181 167 V CA -0.628 61.725 62.300 0.088 0.000 1.054 167 V CB 2.317 34.168 31.823 0.047 0.000 1.085 167 V HN 1.071 nan 8.190 nan 0.000 0.446 168 T N -1.424 113.189 114.554 0.098 0.000 2.932 168 T HA 0.707 5.057 4.350 -0.000 0.000 0.289 168 T C -0.562 174.241 174.700 0.172 0.000 1.039 168 T CA -0.702 61.457 62.100 0.098 0.000 1.024 168 T CB 2.076 70.986 68.868 0.071 0.000 1.090 168 T HN 0.464 nan 8.240 nan 0.000 0.496 169 E N 1.144 121.422 120.200 0.129 0.000 2.392 169 E HA 0.170 4.520 4.350 -0.000 0.000 0.259 169 E C 0.158 176.823 176.600 0.107 0.000 1.108 169 E CA -0.142 56.360 56.400 0.170 0.000 0.916 169 E CB 0.374 30.131 29.700 0.094 0.000 0.989 169 E HN 0.565 nan 8.360 nan 0.000 0.432 170 Q N 1.476 121.308 119.800 0.052 0.000 2.368 170 Q HA -0.120 4.220 4.340 -0.000 0.000 0.331 170 Q C -0.262 175.633 176.000 -0.175 0.000 1.086 170 Q CA 0.453 56.083 55.803 -0.288 0.000 1.031 170 Q CB 0.241 28.817 28.738 -0.269 0.000 1.125 170 Q HN 0.411 nan 8.270 nan 0.000 0.389 171 D N 0.939 121.214 120.400 -0.209 0.000 2.472 171 D HA -0.055 4.585 4.640 -0.000 0.000 0.237 171 D C 0.888 177.123 176.300 -0.109 0.000 1.141 171 D CA 0.308 54.231 54.000 -0.127 0.000 0.875 171 D CB 0.880 41.606 40.800 -0.122 0.000 1.192 171 D HN 0.547 nan 8.370 nan 0.000 0.450 172 S N 2.740 118.399 115.700 -0.069 0.000 2.515 172 S HA -0.067 4.403 4.470 -0.000 0.000 0.231 172 S C 1.413 175.978 174.600 -0.059 0.000 0.987 172 S CA 0.693 58.860 58.200 -0.056 0.000 0.936 172 S CB 0.180 63.361 63.200 -0.030 0.000 0.766 172 S HN 0.455 nan 8.310 nan 0.000 0.528 173 K N 1.139 121.500 120.400 -0.064 0.000 2.157 173 K HA 0.060 4.380 4.320 -0.000 0.000 0.207 173 K C 1.078 177.632 176.600 -0.077 0.000 1.030 173 K CA 1.168 57.421 56.287 -0.058 0.000 0.965 173 K CB -0.021 32.452 32.500 -0.044 0.000 0.877 173 K HN 0.509 nan 8.250 nan 0.000 0.460 174 D N -0.762 119.583 120.400 -0.092 0.000 2.369 174 D HA 0.054 4.694 4.640 -0.000 0.000 0.211 174 D C -0.476 175.725 176.300 -0.165 0.000 1.077 174 D CA -0.057 53.877 54.000 -0.111 0.000 0.842 174 D CB 0.534 41.281 40.800 -0.089 0.000 0.947 174 D HN -0.093 nan 8.370 nan 0.000 0.509 175 S N -0.421 115.168 115.700 -0.185 0.000 3.628 175 S HA -0.148 4.322 4.470 -0.000 0.000 0.373 175 S C 0.152 174.570 174.600 -0.305 0.000 0.968 175 S CA 0.932 58.982 58.200 -0.250 0.000 1.215 175 S CB -2.518 60.525 63.200 -0.263 0.000 0.912 175 S HN 0.835 nan 8.310 nan 0.000 0.495 176 T N -1.724 112.634 114.554 -0.327 0.000 2.900 176 T HA 0.738 5.088 4.350 -0.000 0.000 0.295 176 T C -0.293 174.062 174.700 -0.576 0.000 1.044 176 T CA -0.874 60.993 62.100 -0.387 0.000 0.995 176 T CB 1.143 69.906 68.868 -0.175 0.000 1.072 176 T HN 0.090 nan 8.240 nan 0.000 0.473 177 Y N 0.804 120.849 120.300 -0.425 0.000 2.289 177 Y HA 0.631 5.181 4.550 -0.000 0.000 0.332 177 Y C 0.988 176.365 175.900 -0.873 0.000 1.324 177 Y CA -0.875 56.774 58.100 -0.752 0.000 1.478 177 Y CB 0.936 38.710 38.460 -1.144 0.000 1.378 177 Y HN 0.815 nan 8.280 nan 0.000 0.558 178 S N 1.223 116.735 115.700 -0.312 0.000 2.605 178 S HA 0.386 4.856 4.470 -0.000 0.000 0.279 178 S C -1.489 173.312 174.600 0.334 0.000 1.166 178 S CA -0.778 57.515 58.200 0.155 0.000 0.975 178 S CB 0.881 64.152 63.200 0.117 0.000 1.111 178 S HN 0.602 nan 8.310 nan 0.000 0.465 179 L N 3.008 124.614 121.223 0.639 0.000 2.322 179 L HA 0.915 5.255 4.340 -0.000 0.000 0.269 179 L C -0.649 176.374 176.870 0.255 0.000 1.012 179 L CA -0.418 54.657 54.840 0.392 0.000 0.815 179 L CB 1.887 44.203 42.059 0.429 0.000 1.295 179 L HN 0.743 nan 8.230 nan 0.000 0.438 180 S N 1.191 117.000 115.700 0.182 0.000 2.746 180 S HA 0.311 4.781 4.470 -0.000 0.000 0.273 180 S C -0.635 174.068 174.600 0.171 0.000 1.172 180 S CA -0.558 57.738 58.200 0.161 0.000 1.116 180 S CB 1.230 64.496 63.200 0.111 0.000 1.057 180 S HN 0.650 nan 8.310 nan 0.000 0.483 181 S N 2.884 118.715 115.700 0.218 0.000 2.452 181 S HA 0.529 4.999 4.470 -0.000 0.000 0.284 181 S C -0.246 174.627 174.600 0.456 0.000 1.171 181 S CA -0.276 58.117 58.200 0.321 0.000 1.064 181 S CB 0.213 63.629 63.200 0.359 0.000 0.967 181 S HN 0.732 nan 8.310 nan 0.000 0.484 182 T N 6.725 121.456 114.554 0.295 0.000 3.042 182 T HA 0.285 4.635 4.350 -0.000 0.000 0.356 182 T C -0.067 174.575 174.700 -0.096 0.000 1.233 182 T CA -0.441 61.753 62.100 0.156 0.000 1.038 182 T CB 0.251 69.151 68.868 0.054 0.000 1.089 182 T HN 0.659 nan 8.240 nan 0.000 0.531 183 L N 3.099 124.014 121.223 -0.514 0.000 2.461 183 L HA 0.489 4.829 4.340 -0.000 0.000 0.272 183 L C 0.340 176.928 176.870 -0.471 0.000 1.197 183 L CA 0.715 55.009 54.840 -0.910 0.000 0.836 183 L CB 0.900 41.825 42.059 -1.891 0.000 1.105 183 L HN 0.523 nan 8.230 nan 0.000 0.477 184 T N 5.828 120.188 114.554 -0.324 0.000 3.066 184 T HA 0.476 4.826 4.350 -0.000 0.000 0.318 184 T C -0.688 173.927 174.700 -0.142 0.000 0.979 184 T CA -0.567 61.407 62.100 -0.211 0.000 1.025 184 T CB 0.106 68.889 68.868 -0.142 0.000 1.002 184 T HN 0.481 nan 8.240 nan 0.000 0.453 185 L N 2.937 124.084 121.223 -0.128 0.000 2.331 185 L HA 0.704 5.044 4.340 -0.000 0.000 0.268 185 L C 0.736 177.600 176.870 -0.011 0.000 1.015 185 L CA -1.263 53.562 54.840 -0.024 0.000 0.807 185 L CB 1.941 44.047 42.059 0.078 0.000 1.293 185 L HN 0.688 nan 8.230 nan 0.000 0.451 186 S N -0.360 115.361 115.700 0.035 0.000 2.537 186 S HA 0.129 4.599 4.470 -0.000 0.000 0.275 186 S C 0.828 175.472 174.600 0.072 0.000 1.272 186 S CA -0.695 57.524 58.200 0.031 0.000 1.050 186 S CB 1.571 64.788 63.200 0.029 0.000 0.961 186 S HN 0.660 nan 8.310 nan 0.000 0.496 187 K N 2.275 122.712 120.400 0.061 0.000 2.184 187 K HA -0.291 4.029 4.320 -0.000 0.000 0.210 187 K C 1.825 178.495 176.600 0.116 0.000 1.048 187 K CA 2.039 58.390 56.287 0.107 0.000 0.931 187 K CB -1.181 31.358 32.500 0.066 0.000 0.718 187 K HN 0.850 nan 8.250 nan 0.000 0.465 188 A N 1.428 124.288 122.820 0.067 0.000 1.821 188 A HA -0.211 4.109 4.320 -0.000 0.000 0.215 188 A C 1.893 179.501 177.584 0.040 0.000 1.216 188 A CA 2.189 54.249 52.037 0.037 0.000 0.615 188 A CB -1.138 17.874 19.000 0.019 0.000 0.862 188 A HN 0.452 nan 8.150 nan 0.000 0.450 189 D N -1.928 118.505 120.400 0.054 0.000 2.170 189 D HA -0.226 4.414 4.640 -0.000 0.000 0.193 189 D C 1.680 178.076 176.300 0.161 0.000 1.004 189 D CA 1.971 56.011 54.000 0.067 0.000 0.860 189 D CB -0.317 40.553 40.800 0.116 0.000 0.931 189 D HN 0.546 nan 8.370 nan 0.000 0.448 190 Y N 1.427 121.775 120.300 0.079 0.000 2.089 190 Y HA -0.170 4.380 4.550 -0.000 0.000 0.282 190 Y C 2.000 177.995 175.900 0.158 0.000 1.139 190 Y CA 1.639 59.815 58.100 0.126 0.000 1.123 190 Y CB -0.531 37.908 38.460 -0.035 0.000 0.980 190 Y HN -0.024 nan 8.280 nan 0.000 0.493 191 E N 0.163 120.322 120.200 -0.067 0.000 2.396 191 E HA -0.216 4.134 4.350 -0.000 0.000 0.200 191 E C 1.918 178.438 176.600 -0.133 0.000 1.023 191 E CA 1.146 57.458 56.400 -0.147 0.000 0.857 191 E CB -0.154 29.521 29.700 -0.041 0.000 0.775 191 E HN 0.588 nan 8.360 nan 0.000 0.525 192 K N -0.127 120.182 120.400 -0.152 0.000 2.418 192 K HA -0.043 4.277 4.320 -0.000 0.000 0.195 192 K C 0.239 176.571 176.600 -0.448 0.000 1.035 192 K CA 0.654 56.758 56.287 -0.305 0.000 1.003 192 K CB 0.257 32.509 32.500 -0.414 0.000 0.793 192 K HN 0.040 nan 8.250 nan 0.000 0.494 193 H N -0.102 118.951 119.070 -0.028 0.000 2.855 193 H HA 0.222 4.777 4.556 -0.000 0.000 0.363 193 H C -0.060 175.182 175.328 -0.143 0.000 1.185 193 H CA -0.775 55.200 56.048 -0.123 0.000 1.174 193 H CB 2.226 31.831 29.762 -0.263 0.000 1.857 193 H HN -0.095 nan 8.280 nan 0.000 0.565 194 K N 0.598 120.973 120.400 -0.042 0.000 2.157 194 K HA 0.096 4.416 4.320 -0.000 0.000 0.207 194 K C 0.064 176.575 176.600 -0.147 0.000 1.030 194 K CA 0.585 56.831 56.287 -0.069 0.000 0.965 194 K CB 0.237 32.706 32.500 -0.053 0.000 0.877 194 K HN 0.248 nan 8.250 nan 0.000 0.460 195 V N 1.108 120.851 119.914 -0.286 0.000 2.384 195 V HA 0.496 4.616 4.120 -0.000 0.000 0.287 195 V C -1.607 174.170 176.094 -0.528 0.000 1.020 195 V CA -0.789 61.319 62.300 -0.320 0.000 0.850 195 V CB 0.756 32.469 31.823 -0.183 0.000 0.987 195 V HN 0.205 nan 8.190 nan 0.000 0.436 196 Y N 4.146 124.218 120.300 -0.379 0.000 2.352 196 Y HA 0.852 5.402 4.550 -0.000 0.000 0.339 196 Y C 0.449 176.305 175.900 -0.073 0.000 0.992 196 Y CA -0.022 57.967 58.100 -0.184 0.000 1.100 196 Y CB 2.292 40.617 38.460 -0.226 0.000 1.192 196 Y HN 1.074 nan 8.280 nan 0.000 0.458 197 A N 1.928 124.894 122.820 0.245 0.000 2.465 197 A HA 0.553 4.873 4.320 -0.000 0.000 0.292 197 A C -1.119 176.447 177.584 -0.031 0.000 1.041 197 A CA -0.828 51.277 52.037 0.114 0.000 0.718 197 A CB 0.147 19.152 19.000 0.008 0.000 1.266 197 A HN 0.974 nan 8.150 nan 0.000 0.403 198 c N 1.918 120.292 118.600 -0.378 0.000 2.307 198 c HA 0.797 5.367 4.570 -0.000 0.000 0.340 198 c C -0.109 173.740 174.090 -0.401 0.000 1.275 198 c CA -0.431 55.407 56.329 -0.818 0.000 1.811 198 c CB 0.273 41.925 42.510 -1.430 0.000 2.372 198 c HN 0.909 nan 8.230 nan 0.000 0.531 199 E N 3.494 123.506 120.200 -0.314 0.000 2.129 199 E HA 0.517 4.867 4.350 -0.000 0.000 0.268 199 E C -1.082 175.410 176.600 -0.181 0.000 0.900 199 E CA -0.396 55.889 56.400 -0.190 0.000 0.755 199 E CB 1.908 31.538 29.700 -0.117 0.000 1.117 199 E HN 0.860 nan 8.360 nan 0.000 0.410 200 V N 3.662 123.478 119.914 -0.163 0.000 2.513 200 V HA 0.630 4.750 4.120 -0.000 0.000 0.299 200 V C -0.846 175.190 176.094 -0.097 0.000 1.035 200 V CA -0.028 62.185 62.300 -0.145 0.000 0.889 200 V CB 1.780 33.496 31.823 -0.179 0.000 0.988 200 V HN 0.716 nan 8.190 nan 0.000 0.440 201 T N 5.622 120.136 114.554 -0.067 0.000 2.829 201 T HA 0.653 5.003 4.350 -0.000 0.000 0.280 201 T C -0.922 173.793 174.700 0.025 0.000 0.999 201 T CA -0.308 61.776 62.100 -0.026 0.000 0.983 201 T CB 0.978 69.827 68.868 -0.032 0.000 0.968 201 T HN 1.055 nan 8.240 nan 0.000 0.446 202 H N 1.318 120.340 119.070 -0.080 0.000 3.153 202 H HA 0.153 4.709 4.556 -0.000 0.000 0.323 202 H C 0.625 175.941 175.328 -0.020 0.000 1.096 202 H CA -0.467 55.542 56.048 -0.065 0.000 1.385 202 H CB 1.389 31.080 29.762 -0.118 0.000 2.027 202 H HN 0.758 nan 8.280 nan 0.000 0.499 203 Q N 2.865 122.618 119.800 -0.079 0.000 2.146 203 Q HA -0.255 4.085 4.340 -0.000 0.000 0.217 203 Q C 1.607 177.749 176.000 0.237 0.000 1.023 203 Q CA 2.906 58.738 55.803 0.047 0.000 0.903 203 Q CB -0.266 28.434 28.738 -0.063 0.000 0.990 203 Q HN 0.870 nan 8.270 nan 0.000 0.413 204 G N 0.390 109.510 108.800 0.532 0.000 2.511 204 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 204 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 204 G C 0.259 175.236 174.900 0.128 0.000 1.218 204 G CA 0.469 45.722 45.100 0.254 0.000 0.788 204 G HN 0.239 nan 8.290 nan 0.000 0.560 205 L N 1.429 122.712 121.223 0.099 0.000 2.640 205 L HA 0.040 4.380 4.340 -0.000 0.000 0.280 205 L C 2.058 178.950 176.870 0.036 0.000 1.229 205 L CA 0.717 55.575 54.840 0.030 0.000 0.919 205 L CB 0.907 42.968 42.059 0.003 0.000 1.168 205 L HN 0.227 nan 8.230 nan 0.000 0.496 206 S N 1.481 117.190 115.700 0.016 0.000 2.442 206 S HA -0.019 4.450 4.470 -0.000 0.000 0.236 206 S C 0.550 175.153 174.600 0.004 0.000 1.007 206 S CA 1.031 59.238 58.200 0.012 0.000 0.965 206 S CB 0.042 63.244 63.200 0.003 0.000 0.773 206 S HN 0.818 nan 8.310 nan 0.000 0.504 207 S N -0.008 115.690 115.700 -0.003 0.000 2.578 207 S HA 0.441 4.911 4.470 -0.000 0.000 0.272 207 S C -3.307 171.279 174.600 -0.023 0.000 1.145 207 S CA -1.364 56.829 58.200 -0.011 0.000 0.835 207 S CB 0.793 63.985 63.200 -0.015 0.000 1.104 207 S HN 0.010 nan 8.310 nan 0.000 0.458 208 P HA 0.104 nan 4.420 nan 0.000 0.253 208 P C -0.808 176.459 177.300 -0.055 0.000 1.170 208 P CA 0.117 63.191 63.100 -0.043 0.000 0.806 208 P CB -0.037 31.638 31.700 -0.041 0.000 0.775 209 V N 5.191 125.062 119.914 -0.071 0.000 2.455 209 V HA 0.124 4.244 4.120 -0.000 0.000 0.273 209 V C 0.795 176.830 176.094 -0.098 0.000 1.045 209 V CA 0.453 62.702 62.300 -0.086 0.000 0.976 209 V CB 0.889 32.647 31.823 -0.108 0.000 0.993 209 V HN 0.465 nan 8.190 nan 0.000 0.475 210 T N 5.405 119.908 114.554 -0.085 0.000 2.895 210 T HA 0.551 4.901 4.350 -0.000 0.000 0.283 210 T C -0.377 174.274 174.700 -0.081 0.000 1.014 210 T CA -0.669 61.377 62.100 -0.089 0.000 1.037 210 T CB 1.428 70.257 68.868 -0.066 0.000 1.006 210 T HN 0.546 nan 8.240 nan 0.000 0.468 211 K N 2.128 122.478 120.400 -0.083 0.000 2.613 211 K HA 0.527 4.847 4.320 -0.000 0.000 0.248 211 K C -0.783 175.834 176.600 0.028 0.000 0.959 211 K CA -0.426 55.836 56.287 -0.040 0.000 0.855 211 K CB 0.875 33.336 32.500 -0.065 0.000 1.143 211 K HN 0.730 nan 8.250 nan 0.000 0.437 212 S N 2.166 117.910 115.700 0.073 0.000 2.745 212 S HA 0.889 5.359 4.470 -0.000 0.000 0.306 212 S C -0.742 174.015 174.600 0.263 0.000 1.137 212 S CA -0.870 57.406 58.200 0.126 0.000 0.900 212 S CB 1.040 64.258 63.200 0.030 0.000 1.176 212 S HN 0.530 nan 8.310 nan 0.000 0.520 213 F N -1.387 118.643 119.950 0.135 0.000 2.741 213 F HA 0.770 5.297 4.527 -0.000 0.000 0.311 213 F C -2.184 173.724 175.800 0.179 0.000 1.149 213 F CA -1.043 57.039 58.000 0.136 0.000 0.930 213 F CB 0.762 39.850 39.000 0.148 0.000 1.312 213 F HN 0.516 nan 8.300 nan 0.000 0.450 214 N N 1.383 120.296 118.700 0.354 0.000 2.269 214 N HA 0.515 5.255 4.740 -0.000 0.000 0.304 214 N C -0.992 174.762 175.510 0.406 0.000 1.072 214 N CA -1.094 52.073 53.050 0.195 0.000 0.802 214 N CB 1.862 40.412 38.487 0.105 0.000 1.348 214 N HN 0.592 nan 8.380 nan 0.000 0.484 215 R N 0.000 120.687 120.500 0.312 0.000 2.786 215 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 215 R CA 0.000 56.275 56.100 0.292 0.000 0.921 215 R CB 0.000 30.342 30.300 0.070 0.000 0.687 215 R HN 0.000 nan 8.270 nan 0.000 0.535