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 2hvw_1_A DATA FIRST_RESID 3 DATA SEQUENCE NRLSWQDYFM ANAELISKRS TCNRAYVGAV LVKNNRIIAT GYNGGVADTD DATA SEQUENCE NCDDVGHEME DGHCIRTVHA EMNALIQCAK EGISANNTEI YVTHFPCINC DATA SEQUENCE TKALLQAGVK KITYNTAYRI HPFAIELMTQ KEVEYVQHDV PRVKLGE 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.468 175.510 -0.070 0.000 1.280 3 N CA 0.000 53.019 53.050 -0.052 0.000 0.885 3 N CB 0.000 38.464 38.487 -0.038 0.000 1.341 4 R N 1.677 122.118 120.500 -0.099 0.000 2.697 4 R HA 0.152 4.493 4.340 0.002 0.000 0.265 4 R C 0.278 176.484 176.300 -0.156 0.000 1.009 4 R CA -0.029 55.987 56.100 -0.140 0.000 1.099 4 R CB 0.552 30.736 30.300 -0.193 0.000 0.965 4 R HN 0.172 nan 8.270 nan 0.000 0.428 5 L N 4.182 125.309 121.223 -0.161 0.000 2.513 5 L HA -0.009 4.332 4.340 0.002 0.000 0.272 5 L C 0.852 177.554 176.870 -0.280 0.000 1.187 5 L CA 0.025 54.777 54.840 -0.147 0.000 0.895 5 L CB 0.543 42.567 42.059 -0.058 0.000 1.147 5 L HN 0.824 nan 8.230 nan 0.000 0.483 6 S N 1.750 117.338 115.700 -0.187 0.000 2.580 6 S HA 0.000 4.471 4.470 0.002 0.000 0.266 6 S C 0.873 175.325 174.600 -0.246 0.000 1.354 6 S CA -0.412 57.657 58.200 -0.219 0.000 1.008 6 S CB 0.457 63.624 63.200 -0.054 0.000 0.898 6 S HN 0.628 nan 8.310 nan 0.000 0.555 7 W N 0.750 121.956 121.300 -0.157 0.000 2.335 7 W HA -0.145 4.515 4.660 -0.001 0.000 0.311 7 W C 2.966 179.407 176.519 -0.131 0.000 1.213 7 W CA 1.192 58.412 57.345 -0.207 0.000 1.274 7 W CB -0.394 29.064 29.460 -0.003 0.000 1.148 7 W HN 0.758 nan 8.180 nan 0.000 0.498 8 Q N -0.115 119.816 119.800 0.218 0.000 2.061 8 Q HA -0.233 4.108 4.340 0.002 0.000 0.204 8 Q C 1.715 177.739 176.000 0.040 0.000 0.984 8 Q CA 1.765 57.637 55.803 0.115 0.000 0.846 8 Q CB -0.445 28.155 28.738 -0.230 0.000 0.902 8 Q HN 0.245 nan 8.270 nan 0.000 0.421 9 D N -0.484 119.960 120.400 0.074 0.000 2.117 9 D HA -0.148 4.493 4.640 0.002 0.000 0.198 9 D C 1.604 177.940 176.300 0.060 0.000 0.982 9 D CA 0.837 54.929 54.000 0.153 0.000 0.828 9 D CB -0.292 40.585 40.800 0.129 0.000 0.967 9 D HN 0.218 nan 8.370 nan 0.000 0.464 10 Y N 0.346 120.513 120.300 -0.222 0.000 2.128 10 Y HA -0.260 4.292 4.550 0.003 0.000 0.284 10 Y C 1.950 177.655 175.900 -0.325 0.000 1.154 10 Y CA 1.551 59.441 58.100 -0.352 0.000 1.149 10 Y CB -0.414 37.682 38.460 -0.606 0.000 0.976 10 Y HN -0.116 nan 8.280 nan 0.000 0.505 11 F N -1.586 118.274 119.950 -0.149 0.000 2.335 11 F HA -0.150 4.377 4.527 0.001 0.000 0.296 11 F C 2.213 177.819 175.800 -0.323 0.000 1.091 11 F CA 0.694 58.411 58.000 -0.472 0.000 1.399 11 F CB -0.720 37.561 39.000 -1.198 0.000 1.067 11 F HN 0.052 nan 8.300 nan 0.000 0.520 12 M N 0.074 119.682 119.600 0.014 0.000 2.132 12 M HA -0.080 4.401 4.480 0.002 0.000 0.263 12 M C 2.557 178.924 176.300 0.112 0.000 1.065 12 M CA 1.480 56.895 55.300 0.192 0.000 1.122 12 M CB -1.684 31.112 32.600 0.326 0.000 1.365 12 M HN 0.161 nan 8.290 nan 0.000 0.411 13 A N 0.673 123.523 122.820 0.050 0.000 1.908 13 A HA -0.218 4.103 4.320 0.002 0.000 0.218 13 A C 2.174 179.750 177.584 -0.014 0.000 1.181 13 A CA 2.059 54.101 52.037 0.008 0.000 0.627 13 A CB -0.987 17.995 19.000 -0.030 0.000 0.818 13 A HN 0.544 nan 8.150 nan 0.000 0.445 14 N N 0.270 118.940 118.700 -0.051 0.000 2.120 14 N HA -0.144 4.597 4.740 0.002 0.000 0.188 14 N C 1.950 177.483 175.510 0.039 0.000 1.024 14 N CA 1.604 54.632 53.050 -0.037 0.000 0.852 14 N CB -0.334 38.119 38.487 -0.056 0.000 1.003 14 N HN 0.395 nan 8.380 nan 0.000 0.424 15 A N 0.886 123.760 122.820 0.090 0.000 1.908 15 A HA -0.196 4.125 4.320 0.002 0.000 0.218 15 A C 2.151 179.804 177.584 0.115 0.000 1.181 15 A CA 1.933 54.049 52.037 0.131 0.000 0.627 15 A CB -0.724 18.393 19.000 0.195 0.000 0.818 15 A HN 0.456 nan 8.150 nan 0.000 0.445 16 E N -0.372 119.887 120.200 0.097 0.000 2.077 16 E HA -0.174 4.177 4.350 0.002 0.000 0.193 16 E C 1.780 178.408 176.600 0.047 0.000 0.989 16 E CA 1.332 57.781 56.400 0.083 0.000 0.800 16 E CB -0.388 29.353 29.700 0.069 0.000 0.746 16 E HN 0.414 nan 8.360 nan 0.000 0.452 17 L N 0.334 121.570 121.223 0.023 0.000 2.046 17 L HA -0.123 4.218 4.340 0.002 0.000 0.208 17 L C 2.042 178.910 176.870 -0.004 0.000 1.077 17 L CA 1.554 56.391 54.840 -0.005 0.000 0.747 17 L CB -0.513 41.534 42.059 -0.019 0.000 0.896 17 L HN 0.259 nan 8.230 nan 0.000 0.432 18 I N -0.153 120.437 120.570 0.034 0.000 2.335 18 I HA -0.253 3.918 4.170 0.002 0.000 0.251 18 I C 2.608 178.758 176.117 0.054 0.000 1.129 18 I CA 1.671 63.010 61.300 0.066 0.000 1.402 18 I CB -1.494 36.573 38.000 0.112 0.000 1.069 18 I HN 0.558 nan 8.210 nan 0.000 0.424 19 S N 0.509 116.245 115.700 0.060 0.000 2.507 19 S HA -0.114 4.357 4.470 0.002 0.000 0.235 19 S C 1.695 176.241 174.600 -0.091 0.000 0.988 19 S CA 0.540 58.774 58.200 0.057 0.000 0.944 19 S CB -0.217 63.065 63.200 0.136 0.000 0.762 19 S HN 0.293 nan 8.310 nan 0.000 0.526 20 K N 1.241 121.555 120.400 -0.144 0.000 2.442 20 K HA 0.101 4.422 4.320 0.002 0.000 0.198 20 K C 1.617 178.004 176.600 -0.355 0.000 1.042 20 K CA 0.557 56.703 56.287 -0.235 0.000 0.958 20 K CB -0.220 32.181 32.500 -0.164 0.000 0.766 20 K HN 0.498 nan 8.250 nan 0.000 0.474 21 R N 0.663 120.856 120.500 -0.512 0.000 2.359 21 R HA 0.081 4.423 4.340 0.002 0.000 0.231 21 R C 0.431 176.226 176.300 -0.841 0.000 0.913 21 R CA -0.123 55.516 56.100 -0.769 0.000 1.075 21 R CB 0.450 30.126 30.300 -1.040 0.000 1.087 21 R HN -0.043 nan 8.270 nan 0.000 0.515 22 S N 0.934 116.360 115.700 -0.456 0.000 2.558 22 S HA -0.052 4.419 4.470 0.002 0.000 0.293 22 S C 1.072 175.691 174.600 0.030 0.000 1.292 22 S CA 0.296 58.484 58.200 -0.021 0.000 1.063 22 S CB 0.740 64.047 63.200 0.179 0.000 0.831 22 S HN 0.395 nan 8.310 nan 0.000 0.499 23 T N 1.450 116.099 114.554 0.159 0.000 3.266 23 T HA 0.308 4.659 4.350 0.002 0.000 0.278 23 T C -0.016 174.781 174.700 0.161 0.000 1.010 23 T CA -0.531 61.647 62.100 0.130 0.000 0.909 23 T CB -0.697 68.241 68.868 0.118 0.000 1.122 23 T HN 0.538 nan 8.240 nan 0.000 0.536 24 C N 3.582 123.013 119.300 0.217 0.000 2.407 24 C HA 0.564 5.025 4.460 0.002 0.000 0.328 24 C C 1.188 176.300 174.990 0.203 0.000 1.137 24 C CA -0.716 58.442 59.018 0.234 0.000 1.390 24 C CB -0.309 27.537 27.740 0.176 0.000 1.989 24 C HN 0.619 nan 8.230 nan 0.000 0.432 25 N N 3.815 122.666 118.700 0.253 0.000 2.571 25 N HA -0.060 4.681 4.740 0.002 0.000 0.189 25 N C 1.312 176.692 175.510 -0.217 0.000 1.154 25 N CA 0.527 53.569 53.050 -0.012 0.000 0.907 25 N CB -0.407 38.158 38.487 0.131 0.000 0.977 25 N HN 0.790 nan 8.380 nan 0.000 0.449 26 R N -0.332 120.074 120.500 -0.156 0.000 2.120 26 R HA 0.151 4.493 4.340 0.002 0.000 0.234 26 R C -0.081 176.042 176.300 -0.295 0.000 1.123 26 R CA 1.263 57.221 56.100 -0.237 0.000 0.975 26 R CB -0.003 30.120 30.300 -0.294 0.000 0.866 26 R HN 0.338 nan 8.270 nan 0.000 0.446 27 A N -0.143 122.423 122.820 -0.424 0.000 2.518 27 A HA 0.334 4.655 4.320 0.002 0.000 0.295 27 A C -1.751 175.553 177.584 -0.466 0.000 1.052 27 A CA -0.829 50.855 52.037 -0.589 0.000 0.824 27 A CB 0.549 18.948 19.000 -1.003 0.000 1.325 27 A HN 0.116 nan 8.150 nan 0.000 0.394 28 Y N 1.954 122.152 120.300 -0.170 0.000 2.556 28 Y HA 0.433 4.984 4.550 0.002 0.000 0.352 28 Y C 0.369 176.228 175.900 -0.068 0.000 1.006 28 Y CA -0.714 57.338 58.100 -0.079 0.000 1.277 28 Y CB 0.539 38.998 38.460 -0.001 0.000 1.136 28 Y HN 0.390 nan 8.280 nan 0.000 0.523 29 V N 2.644 122.568 119.914 0.016 0.000 2.483 29 V HA 0.884 5.005 4.120 0.002 0.000 0.295 29 V C 0.486 176.669 176.094 0.149 0.000 1.035 29 V CA -0.853 61.461 62.300 0.023 0.000 0.896 29 V CB 1.641 33.370 31.823 -0.158 0.000 0.986 29 V HN 0.835 nan 8.190 nan 0.000 0.447 30 G N 2.248 111.161 108.800 0.188 0.000 2.591 30 G HA2 0.800 4.761 3.960 0.002 0.000 0.306 30 G HA3 0.800 4.761 3.960 0.002 0.000 0.306 30 G C -1.099 173.902 174.900 0.168 0.000 1.334 30 G CA -0.363 44.845 45.100 0.180 0.000 0.981 30 G HN 1.148 nan 8.290 nan 0.000 0.491 31 A N 0.736 123.642 122.820 0.144 0.000 2.449 31 A HA 0.806 5.128 4.320 0.002 0.000 0.302 31 A C -1.231 176.419 177.584 0.109 0.000 1.048 31 A CA -0.592 51.522 52.037 0.128 0.000 0.708 31 A CB 2.154 21.211 19.000 0.094 0.000 1.274 31 A HN 1.210 nan 8.150 nan 0.000 0.410 32 V N 2.699 122.686 119.914 0.121 0.000 2.483 32 V HA 0.423 4.544 4.120 0.002 0.000 0.297 32 V C -0.876 175.249 176.094 0.051 0.000 1.027 32 V CA -0.438 61.911 62.300 0.081 0.000 0.855 32 V CB 1.421 33.296 31.823 0.087 0.000 0.995 32 V HN 0.830 nan 8.190 nan 0.000 0.424 33 L N 6.556 127.777 121.223 -0.003 0.000 2.275 33 L HA 0.712 5.053 4.340 0.002 0.000 0.288 33 L C -0.443 176.365 176.870 -0.103 0.000 1.046 33 L CA 0.272 55.090 54.840 -0.037 0.000 0.805 33 L CB 1.541 43.582 42.059 -0.031 0.000 1.193 33 L HN 0.468 nan 8.230 nan 0.000 0.426 34 V N 5.139 124.966 119.914 -0.145 0.000 2.656 34 V HA 0.529 4.650 4.120 0.002 0.000 0.307 34 V C -0.466 175.527 176.094 -0.169 0.000 1.051 34 V CA -0.889 61.257 62.300 -0.256 0.000 0.893 34 V CB 1.875 33.394 31.823 -0.506 0.000 0.999 34 V HN 0.708 nan 8.190 nan 0.000 0.426 35 K N 3.625 123.936 120.400 -0.149 0.000 2.463 35 K HA 0.406 4.727 4.320 0.002 0.000 0.255 35 K C 0.218 176.748 176.600 -0.117 0.000 0.942 35 K CA -0.579 55.642 56.287 -0.109 0.000 0.814 35 K CB 0.710 33.166 32.500 -0.074 0.000 1.122 35 K HN 0.671 nan 8.250 nan 0.000 0.425 36 N N 3.909 122.536 118.700 -0.122 0.000 2.714 36 N HA -0.226 4.515 4.740 0.002 0.000 0.252 36 N C -0.980 174.405 175.510 -0.208 0.000 1.014 36 N CA 1.314 54.282 53.050 -0.138 0.000 0.735 36 N CB -1.168 37.264 38.487 -0.091 0.000 0.924 36 N HN 0.919 nan 8.380 nan 0.000 0.540 37 N N -2.072 116.465 118.700 -0.272 0.000 2.741 37 N HA -0.232 4.509 4.740 0.002 0.000 0.251 37 N C -1.074 174.378 175.510 -0.097 0.000 1.112 37 N CA 1.198 54.029 53.050 -0.364 0.000 0.750 37 N CB -0.522 37.316 38.487 -1.082 0.000 1.119 37 N HN 0.526 nan 8.380 nan 0.000 0.561 38 R N 0.370 120.823 120.500 -0.079 0.000 2.514 38 R HA 0.491 4.832 4.340 0.002 0.000 0.301 38 R C 0.627 176.908 176.300 -0.030 0.000 0.962 38 R CA -0.745 55.374 56.100 0.032 0.000 0.882 38 R CB 0.933 31.242 30.300 0.015 0.000 1.143 38 R HN 0.136 nan 8.270 nan 0.000 0.452 39 I N 4.395 125.002 120.570 0.061 0.000 2.396 39 I HA 0.092 4.263 4.170 0.002 0.000 0.289 39 I C 1.761 177.879 176.117 0.002 0.000 1.056 39 I CA 0.185 61.486 61.300 0.001 0.000 1.365 39 I CB 0.604 38.655 38.000 0.084 0.000 1.407 39 I HN 0.667 nan 8.210 nan 0.000 0.509 40 I N 3.280 123.834 120.570 -0.027 0.000 4.187 40 I HA 0.630 4.801 4.170 0.002 0.000 0.326 40 I C 0.578 176.689 176.117 -0.009 0.000 1.302 40 I CA -0.041 61.250 61.300 -0.015 0.000 1.196 40 I CB 0.552 38.536 38.000 -0.027 0.000 1.095 40 I HN 0.511 nan 8.210 nan 0.000 0.411 41 A N 0.946 123.760 122.820 -0.010 0.000 2.597 41 A HA 0.722 5.043 4.320 0.002 0.000 0.292 41 A C -0.411 177.178 177.584 0.008 0.000 1.057 41 A CA 0.142 52.177 52.037 -0.002 0.000 0.674 41 A CB 0.971 19.965 19.000 -0.011 0.000 1.278 41 A HN 0.337 nan 8.150 nan 0.000 0.416 42 T N -1.639 112.926 114.554 0.017 0.000 2.841 42 T HA 0.938 5.289 4.350 0.002 0.000 0.296 42 T C -0.149 174.567 174.700 0.026 0.000 1.166 42 T CA -0.235 61.888 62.100 0.039 0.000 1.007 42 T CB 1.689 70.595 68.868 0.063 0.000 1.253 42 T HN 2.392 nan 8.240 nan 0.000 0.511 43 G N 0.362 109.192 108.800 0.050 0.000 2.702 43 G HA2 0.604 4.565 3.960 0.002 0.000 0.296 43 G HA3 0.604 4.565 3.960 0.002 0.000 0.296 43 G C -1.799 173.159 174.900 0.097 0.000 1.463 43 G CA -0.918 44.182 45.100 0.001 0.000 0.890 43 G HN 1.125 nan 8.290 nan 0.000 0.534 44 Y N -0.106 120.213 120.300 0.031 0.000 2.633 44 Y HA 0.746 5.297 4.550 0.002 0.000 0.339 44 Y C -0.069 175.846 175.900 0.025 0.000 1.045 44 Y CA -1.925 56.193 58.100 0.029 0.000 1.098 44 Y CB 1.231 39.706 38.460 0.025 0.000 1.296 44 Y HN 0.518 nan 8.280 nan 0.000 0.494 45 N N 0.643 119.479 118.700 0.226 0.000 2.488 45 N HA 0.599 5.340 4.740 0.002 0.000 0.274 45 N C -0.366 175.265 175.510 0.202 0.000 1.111 45 N CA 0.145 53.261 53.050 0.110 0.000 0.974 45 N CB 1.438 39.916 38.487 -0.015 0.000 1.089 45 N HN 1.197 nan 8.380 nan 0.000 0.465 46 G N -0.513 108.349 108.800 0.102 0.000 2.559 46 G HA2 0.559 4.521 3.960 0.002 0.000 0.291 46 G HA3 0.559 4.521 3.960 0.002 0.000 0.291 46 G C -0.471 174.469 174.900 0.066 0.000 1.424 46 G CA -0.485 44.692 45.100 0.128 0.000 0.786 46 G HN 0.630 nan 8.290 nan 0.000 0.485 47 G N -1.153 107.689 108.800 0.069 0.000 2.699 47 G HA2 0.474 4.435 3.960 0.002 0.000 0.246 47 G HA3 0.474 4.435 3.960 0.002 0.000 0.246 47 G C 0.506 175.419 174.900 0.021 0.000 1.219 47 G CA -0.048 45.080 45.100 0.048 0.000 0.866 47 G HN 1.081 nan 8.290 nan 0.000 0.572 48 V N 1.069 120.994 119.914 0.017 0.000 2.720 48 V HA 0.230 4.351 4.120 0.002 0.000 0.307 48 V C 1.415 177.508 176.094 -0.001 0.000 1.071 48 V CA 0.289 62.590 62.300 0.002 0.000 1.199 48 V CB 0.206 32.032 31.823 0.005 0.000 0.900 48 V HN 1.046 nan 8.190 nan 0.000 0.494 49 A N 4.383 127.195 122.820 -0.013 0.000 2.565 49 A HA 0.187 4.508 4.320 0.002 0.000 0.237 49 A C 1.003 178.588 177.584 0.002 0.000 1.053 49 A CA 0.541 52.573 52.037 -0.009 0.000 0.755 49 A CB -0.353 18.637 19.000 -0.018 0.000 0.980 49 A HN 1.141 nan 8.150 nan 0.000 0.506 50 D N -0.384 120.022 120.400 0.009 0.000 3.077 50 D HA -0.169 4.472 4.640 0.002 0.000 0.212 50 D C 0.501 176.808 176.300 0.011 0.000 1.125 50 D CA 1.782 55.789 54.000 0.010 0.000 0.970 50 D CB -2.077 38.726 40.800 0.006 0.000 1.110 50 D HN 1.082 nan 8.370 nan 0.000 0.419 51 T N -2.597 111.965 114.554 0.014 0.000 2.905 51 T HA 0.468 4.819 4.350 0.002 0.000 0.283 51 T C -0.198 174.514 174.700 0.020 0.000 1.031 51 T CA -0.838 61.271 62.100 0.016 0.000 1.002 51 T CB 2.656 71.534 68.868 0.015 0.000 1.200 51 T HN -0.229 nan 8.240 nan 0.000 0.560 52 D N 1.846 122.257 120.400 0.019 0.000 2.372 52 D HA 0.317 4.958 4.640 0.002 0.000 0.243 52 D C -0.133 176.182 176.300 0.026 0.000 1.121 52 D CA 0.021 54.033 54.000 0.019 0.000 0.898 52 D CB 0.420 41.228 40.800 0.013 0.000 1.202 52 D HN 0.412 nan 8.370 nan 0.000 0.428 53 N N 0.391 119.106 118.700 0.026 0.000 2.430 53 N HA 0.130 4.871 4.740 0.002 0.000 0.298 53 N C 0.834 176.348 175.510 0.005 0.000 1.130 53 N CA -0.563 52.508 53.050 0.035 0.000 0.894 53 N CB 1.320 39.838 38.487 0.051 0.000 1.209 53 N HN 0.376 nan 8.380 nan 0.000 0.503 54 C N -0.061 119.240 119.300 0.002 0.000 2.413 54 C HA -0.108 4.354 4.460 0.002 0.000 0.277 54 C C 1.908 176.814 174.990 -0.140 0.000 1.265 54 C CA 0.429 59.384 59.018 -0.105 0.000 1.752 54 C CB -0.534 27.135 27.740 -0.118 0.000 1.998 54 C HN 0.676 nan 8.230 nan 0.000 0.489 55 D N 0.926 121.296 120.400 -0.050 0.000 2.158 55 D HA -0.118 4.523 4.640 0.002 0.000 0.197 55 D C 1.660 177.937 176.300 -0.038 0.000 0.995 55 D CA 1.485 55.467 54.000 -0.030 0.000 0.846 55 D CB -0.397 40.407 40.800 0.008 0.000 0.941 55 D HN 0.577 nan 8.370 nan 0.000 0.456 56 D N -0.931 119.450 120.400 -0.031 0.000 2.323 56 D HA -0.015 4.626 4.640 0.002 0.000 0.218 56 D C 1.912 178.194 176.300 -0.030 0.000 0.973 56 D CA 0.539 54.526 54.000 -0.022 0.000 0.890 56 D CB 0.690 41.485 40.800 -0.008 0.000 1.011 56 D HN 0.261 nan 8.370 nan 0.000 0.499 57 V N -3.233 116.656 119.914 -0.040 0.000 3.432 57 V HA 0.592 4.713 4.120 0.002 0.000 0.298 57 V C 0.766 176.827 176.094 -0.056 0.000 1.464 57 V CA 0.373 62.652 62.300 -0.034 0.000 1.046 57 V CB 0.244 32.058 31.823 -0.015 0.000 0.887 57 V HN 0.184 nan 8.190 nan 0.000 0.441 58 G N 0.845 109.573 108.800 -0.119 0.000 2.746 58 G HA2 -0.117 3.844 3.960 0.002 0.000 0.685 58 G HA3 -0.117 3.844 3.960 0.002 0.000 0.685 58 G C -0.575 174.208 174.900 -0.195 0.000 1.350 58 G CA -0.236 44.747 45.100 -0.195 0.000 0.837 58 G HN 0.738 nan 8.290 nan 0.000 0.564 59 H N 0.177 119.263 119.070 0.028 0.000 2.757 59 H HA 0.428 4.985 4.556 0.002 0.000 0.370 59 H C 0.507 175.855 175.328 0.033 0.000 1.172 59 H CA 0.661 56.728 56.048 0.032 0.000 1.426 59 H CB 1.473 31.253 29.762 0.029 0.000 1.438 59 H HN 0.606 nan 8.280 nan 0.000 0.612 60 E N 2.349 122.651 120.200 0.170 0.000 2.070 60 E HA 0.158 4.509 4.350 0.002 0.000 0.261 60 E C -0.760 175.908 176.600 0.113 0.000 0.926 60 E CA -0.678 55.789 56.400 0.112 0.000 0.760 60 E CB 0.066 29.817 29.700 0.085 0.000 1.133 60 E HN 0.294 nan 8.360 nan 0.000 0.420 61 M N 2.770 122.429 119.600 0.099 0.000 2.180 61 M HA 0.345 4.826 4.480 0.002 0.000 0.358 61 M C -0.345 175.997 176.300 0.070 0.000 1.233 61 M CA -0.092 55.256 55.300 0.079 0.000 1.114 61 M CB 0.803 33.436 32.600 0.056 0.000 1.594 61 M HN 0.528 nan 8.290 nan 0.000 0.467 62 E N 1.734 121.984 120.200 0.083 0.000 2.287 62 E HA 0.198 4.549 4.350 0.002 0.000 0.274 62 E C -0.920 175.740 176.600 0.101 0.000 0.896 62 E CA -0.223 56.224 56.400 0.079 0.000 0.788 62 E CB 0.987 30.734 29.700 0.077 0.000 1.244 62 E HN 0.736 nan 8.360 nan 0.000 0.408 63 D N 3.685 124.126 120.400 0.068 0.000 2.751 63 D HA -0.220 4.422 4.640 0.002 0.000 0.233 63 D C 0.667 176.986 176.300 0.032 0.000 1.149 63 D CA 2.355 56.396 54.000 0.068 0.000 0.682 63 D CB -1.107 39.757 40.800 0.107 0.000 1.068 63 D HN 1.011 nan 8.370 nan 0.000 0.429 64 G N -0.647 108.131 108.800 -0.037 0.000 2.143 64 G HA2 -0.294 3.667 3.960 0.002 0.000 0.249 64 G HA3 -0.294 3.667 3.960 0.002 0.000 0.249 64 G C 0.083 174.781 174.900 -0.337 0.000 0.981 64 G CA 0.413 45.408 45.100 -0.176 0.000 0.665 64 G HN 0.691 nan 8.290 nan 0.000 0.528 65 H N -1.115 117.970 119.070 0.025 0.000 2.637 65 H HA 0.487 5.044 4.556 0.002 0.000 0.363 65 H C 0.077 175.429 175.328 0.040 0.000 1.131 65 H CA -0.190 55.885 56.048 0.044 0.000 1.183 65 H CB 1.709 31.521 29.762 0.083 0.000 1.637 65 H HN 0.289 nan 8.280 nan 0.000 0.531 66 C N 5.601 124.989 119.300 0.147 0.000 2.442 66 C HA 0.214 4.675 4.460 0.002 0.000 0.362 66 C C 1.964 177.052 174.990 0.164 0.000 1.242 66 C CA -0.441 58.647 59.018 0.117 0.000 1.741 66 C CB -2.319 25.453 27.740 0.054 0.000 2.378 66 C HN 0.807 nan 8.230 nan 0.000 0.549 67 I N 3.577 124.235 120.570 0.146 0.000 3.793 67 I HA 0.208 4.379 4.170 0.002 0.000 0.315 67 I C 2.116 178.302 176.117 0.114 0.000 1.275 67 I CA 0.178 61.557 61.300 0.132 0.000 1.214 67 I CB -0.586 37.471 38.000 0.095 0.000 1.018 67 I HN 0.753 nan 8.210 nan 0.000 0.439 68 R N 2.205 122.777 120.500 0.120 0.000 2.092 68 R HA -0.039 4.302 4.340 0.002 0.000 0.231 68 R C 0.796 177.156 176.300 0.099 0.000 1.119 68 R CA 1.568 57.728 56.100 0.100 0.000 0.970 68 R CB -0.144 30.217 30.300 0.102 0.000 0.864 68 R HN 0.598 nan 8.270 nan 0.000 0.440 69 T N -1.275 113.355 114.554 0.127 0.000 2.909 69 T HA 0.368 4.719 4.350 0.002 0.000 0.286 69 T C 0.081 174.886 174.700 0.175 0.000 1.002 69 T CA -0.933 61.242 62.100 0.125 0.000 1.074 69 T CB 2.004 70.929 68.868 0.096 0.000 0.984 69 T HN -0.138 nan 8.240 nan 0.000 0.495 70 V N 4.251 124.232 119.914 0.112 0.000 2.508 70 V HA 0.145 4.266 4.120 0.002 0.000 0.281 70 V C 1.035 177.232 176.094 0.170 0.000 1.041 70 V CA -0.505 61.859 62.300 0.106 0.000 1.016 70 V CB -0.537 31.296 31.823 0.016 0.000 0.984 70 V HN 0.880 nan 8.190 nan 0.000 0.478 71 H N 2.908 121.968 119.070 -0.018 0.000 2.745 71 H HA 0.158 4.715 4.556 0.002 0.000 0.373 71 H C 1.341 176.658 175.328 -0.018 0.000 1.226 71 H CA -0.121 55.920 56.048 -0.011 0.000 1.435 71 H CB 1.132 30.888 29.762 -0.009 0.000 1.461 71 H HN 0.766 nan 8.280 nan 0.000 0.616 72 A N 2.715 125.593 122.820 0.097 0.000 1.865 72 A HA -0.246 4.075 4.320 0.002 0.000 0.217 72 A C 2.110 179.729 177.584 0.058 0.000 1.191 72 A CA 1.982 54.059 52.037 0.068 0.000 0.623 72 A CB -0.496 18.558 19.000 0.090 0.000 0.826 72 A HN 0.806 nan 8.150 nan 0.000 0.444 73 E N -1.140 119.103 120.200 0.072 0.000 2.085 73 E HA -0.222 4.129 4.350 0.002 0.000 0.194 73 E C 1.909 178.517 176.600 0.014 0.000 0.994 73 E CA 1.647 58.071 56.400 0.038 0.000 0.801 73 E CB -0.367 29.349 29.700 0.027 0.000 0.743 73 E HN 0.562 nan 8.360 nan 0.000 0.453 74 M N 0.752 120.365 119.600 0.022 0.000 2.159 74 M HA -0.120 4.361 4.480 0.002 0.000 0.263 74 M C 1.357 177.645 176.300 -0.020 0.000 1.063 74 M CA 1.672 56.966 55.300 -0.011 0.000 1.110 74 M CB -0.333 32.255 32.600 -0.022 0.000 1.374 74 M HN 0.041 nan 8.290 nan 0.000 0.411 75 N N -0.551 118.136 118.700 -0.020 0.000 2.166 75 N HA -0.097 4.644 4.740 0.002 0.000 0.186 75 N C 1.605 177.088 175.510 -0.045 0.000 1.019 75 N CA 1.178 54.194 53.050 -0.057 0.000 0.856 75 N CB -0.178 38.239 38.487 -0.117 0.000 0.993 75 N HN 0.472 nan 8.380 nan 0.000 0.426 76 A N 0.965 123.771 122.820 -0.023 0.000 1.877 76 A HA -0.089 4.232 4.320 0.002 0.000 0.216 76 A C 2.102 179.672 177.584 -0.022 0.000 1.186 76 A CA 1.002 53.030 52.037 -0.016 0.000 0.620 76 A CB -0.746 18.253 19.000 -0.001 0.000 0.822 76 A HN 0.182 nan 8.150 nan 0.000 0.443 77 L N -0.297 120.911 121.223 -0.024 0.000 2.046 77 L HA -0.169 4.172 4.340 0.002 0.000 0.208 77 L C 2.348 179.200 176.870 -0.030 0.000 1.077 77 L CA 0.797 55.620 54.840 -0.029 0.000 0.747 77 L CB -0.471 41.568 42.059 -0.033 0.000 0.896 77 L HN 0.325 nan 8.230 nan 0.000 0.432 78 I N -0.279 120.272 120.570 -0.032 0.000 2.439 78 I HA -0.256 3.915 4.170 0.002 0.000 0.251 78 I C 2.537 178.636 176.117 -0.030 0.000 1.139 78 I CA 1.210 62.490 61.300 -0.032 0.000 1.438 78 I CB -1.007 36.971 38.000 -0.036 0.000 1.085 78 I HN 0.467 nan 8.210 nan 0.000 0.427 79 Q N 0.445 120.226 119.800 -0.032 0.000 2.077 79 Q HA -0.250 4.091 4.340 0.002 0.000 0.206 79 Q C 2.590 178.578 176.000 -0.021 0.000 0.989 79 Q CA 2.519 58.306 55.803 -0.026 0.000 0.853 79 Q CB 0.029 28.752 28.738 -0.024 0.000 0.907 79 Q HN 0.502 nan 8.270 nan 0.000 0.418 80 C N -0.027 119.260 119.300 -0.022 0.000 2.432 80 C HA -0.084 4.377 4.460 0.002 0.000 0.277 80 C C 2.868 177.846 174.990 -0.020 0.000 1.249 80 C CA 0.816 59.822 59.018 -0.020 0.000 1.725 80 C CB -1.383 26.344 27.740 -0.023 0.000 2.028 80 C HN 0.712 nan 8.230 nan 0.000 0.477 81 A N 0.304 123.111 122.820 -0.022 0.000 1.898 81 A HA -0.214 4.107 4.320 0.002 0.000 0.216 81 A C 2.217 179.790 177.584 -0.018 0.000 1.181 81 A CA 1.993 54.018 52.037 -0.021 0.000 0.620 81 A CB -0.546 18.441 19.000 -0.023 0.000 0.819 81 A HN 0.688 nan 8.150 nan 0.000 0.442 82 K N -0.604 119.785 120.400 -0.019 0.000 2.057 82 K HA -0.182 4.139 4.320 0.002 0.000 0.206 82 K C 2.014 178.606 176.600 -0.013 0.000 1.050 82 K CA 1.697 57.974 56.287 -0.016 0.000 0.935 82 K CB -0.077 32.412 32.500 -0.018 0.000 0.715 82 K HN 0.391 nan 8.250 nan 0.000 0.439 83 E N -0.354 119.838 120.200 -0.013 0.000 2.230 83 E HA 0.002 4.353 4.350 0.002 0.000 0.192 83 E C 0.307 176.901 176.600 -0.009 0.000 0.987 83 E CA 1.035 57.429 56.400 -0.010 0.000 0.841 83 E CB 0.278 29.973 29.700 -0.009 0.000 0.783 83 E HN 0.453 nan 8.360 nan 0.000 0.481 84 G N 0.798 109.591 108.800 -0.011 0.000 2.370 84 G HA2 -0.155 3.806 3.960 0.002 0.000 0.268 84 G HA3 -0.155 3.806 3.960 0.002 0.000 0.268 84 G C -0.380 174.513 174.900 -0.011 0.000 1.122 84 G CA 0.179 45.273 45.100 -0.011 0.000 0.963 84 G HN 0.146 nan 8.290 nan 0.000 0.500 85 I N 0.707 121.269 120.570 -0.013 0.000 2.404 85 I HA 0.492 4.663 4.170 0.002 0.000 0.293 85 I C 0.835 176.942 176.117 -0.018 0.000 0.992 85 I CA -1.108 60.183 61.300 -0.014 0.000 1.149 85 I CB 1.584 39.576 38.000 -0.013 0.000 1.315 85 I HN 0.263 nan 8.210 nan 0.000 0.446 86 S N 4.491 120.180 115.700 -0.018 0.000 2.481 86 S HA 0.393 4.864 4.470 0.002 0.000 0.276 86 S C 0.950 175.535 174.600 -0.026 0.000 1.247 86 S CA -0.209 57.978 58.200 -0.022 0.000 1.053 86 S CB 0.611 63.799 63.200 -0.020 0.000 0.925 86 S HN 0.725 nan 8.310 nan 0.000 0.491 87 A N 4.899 127.702 122.820 -0.029 0.000 2.275 87 A HA 0.232 4.553 4.320 0.002 0.000 0.212 87 A C 0.859 178.421 177.584 -0.037 0.000 1.201 87 A CA -0.275 51.741 52.037 -0.034 0.000 0.843 87 A CB -0.407 18.573 19.000 -0.034 0.000 0.873 87 A HN 0.755 nan 8.150 nan 0.000 0.492 88 N N 1.896 120.576 118.700 -0.033 0.000 2.492 88 N HA 0.000 4.741 4.740 0.002 0.000 0.260 88 N C -0.076 175.413 175.510 -0.037 0.000 1.215 88 N CA 0.472 53.502 53.050 -0.033 0.000 0.923 88 N CB -0.099 38.372 38.487 -0.028 0.000 1.092 88 N HN 0.289 nan 8.380 nan 0.000 0.448 89 N N -0.109 118.568 118.700 -0.038 0.000 2.754 89 N HA -0.175 4.566 4.740 0.002 0.000 0.248 89 N C -0.734 174.746 175.510 -0.051 0.000 1.093 89 N CA 1.187 54.212 53.050 -0.041 0.000 0.699 89 N CB -1.851 36.614 38.487 -0.036 0.000 1.016 89 N HN 0.777 nan 8.380 nan 0.000 0.552 90 T N -2.263 112.258 114.554 -0.056 0.000 2.937 90 T HA 0.670 5.021 4.350 0.002 0.000 0.283 90 T C 0.274 174.928 174.700 -0.078 0.000 1.012 90 T CA -0.868 61.190 62.100 -0.069 0.000 0.997 90 T CB 2.695 71.524 68.868 -0.066 0.000 1.136 90 T HN 0.287 nan 8.240 nan 0.000 0.551 91 E N -0.189 119.954 120.200 -0.095 0.000 2.359 91 E HA 0.729 5.080 4.350 0.002 0.000 0.266 91 E C -1.403 175.125 176.600 -0.120 0.000 0.920 91 E CA -1.197 55.130 56.400 -0.122 0.000 0.788 91 E CB 2.192 31.798 29.700 -0.156 0.000 1.279 91 E HN 0.681 nan 8.360 nan 0.000 0.438 92 I N 1.308 121.786 120.570 -0.155 0.000 2.608 92 I HA 0.412 4.583 4.170 0.002 0.000 0.295 92 I C -1.694 174.327 176.117 -0.160 0.000 1.049 92 I CA -1.035 60.217 61.300 -0.080 0.000 1.063 92 I CB 1.546 39.520 38.000 -0.045 0.000 1.248 92 I HN 0.602 nan 8.210 nan 0.000 0.424 93 Y N 5.543 125.850 120.300 0.013 0.000 2.341 93 Y HA 0.663 5.214 4.550 0.001 0.000 0.338 93 Y C -0.591 175.370 175.900 0.101 0.000 0.965 93 Y CA -0.649 57.502 58.100 0.084 0.000 1.108 93 Y CB 1.991 40.526 38.460 0.125 0.000 1.180 93 Y HN 0.145 nan 8.280 nan 0.000 0.458 94 V N 1.231 121.299 119.914 0.258 0.000 2.888 94 V HA 0.192 4.313 4.120 0.002 0.000 0.309 94 V C 0.540 176.789 176.094 0.258 0.000 1.114 94 V CA -0.766 61.668 62.300 0.223 0.000 0.940 94 V CB 1.912 33.830 31.823 0.157 0.000 1.021 94 V HN 0.898 nan 8.190 nan 0.000 0.426 95 T N -0.649 114.060 114.554 0.258 0.000 2.867 95 T HA -0.034 4.317 4.350 0.002 0.000 0.268 95 T C 0.473 175.239 174.700 0.110 0.000 1.057 95 T CA 1.256 63.486 62.100 0.217 0.000 1.136 95 T CB -0.235 68.807 68.868 0.290 0.000 0.874 95 T HN 0.723 nan 8.240 nan 0.000 0.466 96 H N -0.714 118.464 119.070 0.180 0.000 2.600 96 H HA 0.512 5.069 4.556 0.002 0.000 0.357 96 H C -1.122 174.342 175.328 0.227 0.000 1.106 96 H CA -1.735 54.437 56.048 0.206 0.000 1.193 96 H CB 0.861 30.637 29.762 0.024 0.000 1.594 96 H HN 0.192 nan 8.280 nan 0.000 0.526 97 F N 5.366 125.419 119.950 0.172 0.000 2.623 97 F HA 0.081 4.609 4.527 0.002 0.000 0.383 97 F C -1.842 173.980 175.800 0.037 0.000 1.077 97 F CA -1.170 56.758 58.000 -0.119 0.000 1.268 97 F CB 0.544 39.305 39.000 -0.399 0.000 1.053 97 F HN 0.363 nan 8.300 nan 0.000 0.571 98 P HA 0.040 nan 4.420 nan 0.000 0.271 98 P C -0.241 177.105 177.300 0.077 0.000 1.216 98 P CA -0.503 62.517 63.100 -0.134 0.000 0.771 98 P CB 0.239 31.767 31.700 -0.286 0.000 0.864 99 C N 3.053 122.461 119.300 0.179 0.000 2.767 99 C HA 0.127 4.588 4.460 0.002 0.000 0.353 99 C C 2.118 177.138 174.990 0.051 0.000 1.376 99 C CA -0.465 58.663 59.018 0.183 0.000 2.284 99 C CB -1.257 26.606 27.740 0.205 0.000 2.535 99 C HN 0.613 nan 8.230 nan 0.000 0.745 100 I N 1.445 122.015 120.570 0.000 0.000 2.286 100 I HA -0.086 4.085 4.170 0.002 0.000 0.248 100 I C 2.164 178.221 176.117 -0.099 0.000 1.115 100 I CA 1.770 63.008 61.300 -0.104 0.000 1.392 100 I CB -1.103 36.742 38.000 -0.257 0.000 1.065 100 I HN 0.883 nan 8.210 nan 0.000 0.418 101 N N -0.333 118.303 118.700 -0.106 0.000 2.106 101 N HA -0.176 4.565 4.740 0.002 0.000 0.188 101 N C 1.994 177.430 175.510 -0.124 0.000 1.029 101 N CA 1.926 54.899 53.050 -0.128 0.000 0.848 101 N CB -0.467 37.906 38.487 -0.190 0.000 1.007 101 N HN 0.466 nan 8.380 nan 0.000 0.423 102 C N -0.636 118.595 119.300 -0.115 0.000 2.446 102 C HA -0.036 4.425 4.460 0.002 0.000 0.277 102 C C 2.609 177.542 174.990 -0.095 0.000 1.275 102 C CA 1.120 60.086 59.018 -0.086 0.000 1.727 102 C CB -1.304 26.422 27.740 -0.023 0.000 2.010 102 C HN 0.526 nan 8.230 nan 0.000 0.486 103 T N 0.894 115.381 114.554 -0.112 0.000 2.684 103 T HA -0.202 4.149 4.350 0.002 0.000 0.267 103 T C 1.847 176.471 174.700 -0.127 0.000 1.036 103 T CA 1.448 63.462 62.100 -0.144 0.000 1.148 103 T CB -0.223 68.547 68.868 -0.163 0.000 0.863 103 T HN 0.604 nan 8.240 nan 0.000 0.436 104 K N 1.005 121.335 120.400 -0.116 0.000 2.032 104 K HA -0.039 4.282 4.320 0.002 0.000 0.209 104 K C 2.684 179.236 176.600 -0.079 0.000 1.048 104 K CA 1.326 57.556 56.287 -0.097 0.000 0.927 104 K CB -0.335 32.121 32.500 -0.073 0.000 0.712 104 K HN 0.298 nan 8.250 nan 0.000 0.441 105 A N 1.464 124.237 122.820 -0.078 0.000 1.902 105 A HA -0.128 4.193 4.320 0.002 0.000 0.217 105 A C 2.173 179.719 177.584 -0.063 0.000 1.181 105 A CA 1.223 53.221 52.037 -0.066 0.000 0.623 105 A CB -0.658 18.302 19.000 -0.068 0.000 0.818 105 A HN 0.146 nan 8.150 nan 0.000 0.443 106 L N -0.571 120.609 121.223 -0.072 0.000 1.989 106 L HA -0.215 4.126 4.340 0.002 0.000 0.211 106 L C 2.631 179.461 176.870 -0.066 0.000 1.071 106 L CA 1.344 56.143 54.840 -0.069 0.000 0.749 106 L CB -0.628 41.381 42.059 -0.084 0.000 0.890 106 L HN 0.378 nan 8.230 nan 0.000 0.431 107 L N -0.849 120.330 121.223 -0.074 0.000 2.017 107 L HA -0.250 4.092 4.340 0.002 0.000 0.208 107 L C 2.666 179.504 176.870 -0.053 0.000 1.073 107 L CA 1.175 55.976 54.840 -0.065 0.000 0.745 107 L CB -0.468 41.545 42.059 -0.077 0.000 0.894 107 L HN 0.294 nan 8.230 nan 0.000 0.432 108 Q N 0.060 119.828 119.800 -0.053 0.000 2.226 108 Q HA -0.117 4.224 4.340 0.002 0.000 0.204 108 Q C 2.037 178.014 176.000 -0.038 0.000 0.975 108 Q CA 1.590 57.367 55.803 -0.042 0.000 0.866 108 Q CB -0.114 28.599 28.738 -0.040 0.000 0.915 108 Q HN 0.463 nan 8.270 nan 0.000 0.440 109 A N -1.180 121.615 122.820 -0.042 0.000 2.167 109 A HA 0.344 4.665 4.320 0.002 0.000 0.214 109 A C 1.441 179.003 177.584 -0.037 0.000 1.151 109 A CA 0.841 52.855 52.037 -0.038 0.000 0.735 109 A CB -0.461 18.515 19.000 -0.040 0.000 0.802 109 A HN 0.577 nan 8.150 nan 0.000 0.467 110 G N -1.496 107.281 108.800 -0.039 0.000 2.130 110 G HA2 -0.161 3.801 3.960 0.002 0.000 0.216 110 G HA3 -0.161 3.801 3.960 0.002 0.000 0.216 110 G C 0.060 174.935 174.900 -0.042 0.000 0.999 110 G CA -0.025 45.053 45.100 -0.037 0.000 0.686 110 G HN 0.731 nan 8.290 nan 0.000 0.515 111 V N 1.210 121.095 119.914 -0.048 0.000 2.521 111 V HA 0.293 4.414 4.120 0.002 0.000 0.286 111 V C 1.303 177.366 176.094 -0.051 0.000 1.034 111 V CA 0.334 62.601 62.300 -0.055 0.000 1.045 111 V CB 1.445 33.231 31.823 -0.061 0.000 0.974 111 V HN 0.259 nan 8.190 nan 0.000 0.480 112 K N 3.332 123.700 120.400 -0.053 0.000 2.354 112 K HA 0.265 4.586 4.320 0.002 0.000 0.194 112 K C 0.381 176.955 176.600 -0.043 0.000 1.038 112 K CA 0.203 56.464 56.287 -0.043 0.000 1.052 112 K CB 0.638 33.112 32.500 -0.043 0.000 0.861 112 K HN 0.604 nan 8.250 nan 0.000 0.535 113 K N 0.568 120.931 120.400 -0.063 0.000 2.542 113 K HA 0.407 4.728 4.320 0.002 0.000 0.259 113 K C -1.641 174.898 176.600 -0.101 0.000 0.932 113 K CA -0.466 55.780 56.287 -0.069 0.000 0.820 113 K CB 1.610 34.053 32.500 -0.094 0.000 1.345 113 K HN -0.148 nan 8.250 nan 0.000 0.432 114 I N 2.698 123.234 120.570 -0.057 0.000 2.447 114 I HA 0.263 4.434 4.170 0.002 0.000 0.287 114 I C -0.806 175.311 176.117 -0.000 0.000 1.023 114 I CA -0.654 60.611 61.300 -0.059 0.000 1.083 114 I CB 2.327 40.296 38.000 -0.052 0.000 1.245 114 I HN 0.496 nan 8.210 nan 0.000 0.434 115 T N 5.763 120.247 114.554 -0.117 0.000 2.792 115 T HA 0.570 4.921 4.350 0.002 0.000 0.280 115 T C -0.942 173.841 174.700 0.138 0.000 0.990 115 T CA -0.479 61.585 62.100 -0.061 0.000 0.960 115 T CB 0.787 69.451 68.868 -0.340 0.000 0.939 115 T HN 0.462 nan 8.240 nan 0.000 0.439 116 Y N 1.405 121.781 120.300 0.126 0.000 2.576 116 Y HA 0.707 5.258 4.550 0.002 0.000 0.346 116 Y C 0.578 176.588 175.900 0.182 0.000 1.018 116 Y CA -1.286 56.909 58.100 0.159 0.000 1.050 116 Y CB 1.154 39.719 38.460 0.175 0.000 1.280 116 Y HN 0.386 nan 8.280 nan 0.000 0.474 117 N N 0.238 119.055 118.700 0.196 0.000 2.324 117 N HA 0.067 4.808 4.740 0.002 0.000 0.192 117 N C -0.294 175.307 175.510 0.152 0.000 1.046 117 N CA 1.202 54.295 53.050 0.072 0.000 0.898 117 N CB 0.039 38.559 38.487 0.055 0.000 1.079 117 N HN 0.768 nan 8.380 nan 0.000 0.456 118 T N 0.894 115.544 114.554 0.159 0.000 2.780 118 T HA 0.524 4.875 4.350 0.002 0.000 0.294 118 T C -0.232 174.695 174.700 0.379 0.000 0.949 118 T CA -0.407 61.774 62.100 0.136 0.000 1.074 118 T CB 1.232 69.979 68.868 -0.200 0.000 0.910 118 T HN 0.368 nan 8.240 nan 0.000 0.501 119 A N 4.057 127.081 122.820 0.339 0.000 3.048 119 A HA 0.226 4.547 4.320 0.002 0.000 0.264 119 A C -0.230 177.449 177.584 0.159 0.000 1.796 119 A CA -0.287 51.898 52.037 0.246 0.000 1.445 119 A CB -0.990 18.116 19.000 0.176 0.000 1.074 119 A HN 0.826 nan 8.150 nan 0.000 0.621 120 Y N 1.968 122.345 120.300 0.129 0.000 2.404 120 Y HA 0.306 4.857 4.550 0.002 0.000 0.344 120 Y C 0.921 176.880 175.900 0.097 0.000 0.995 120 Y CA -0.334 57.858 58.100 0.154 0.000 1.201 120 Y CB 0.105 38.755 38.460 0.316 0.000 1.151 120 Y HN 0.720 nan 8.280 nan 0.000 0.517 121 R N 5.128 125.385 120.500 -0.405 0.000 3.225 121 R HA -0.218 4.123 4.340 0.002 0.000 0.245 121 R C -0.730 175.488 176.300 -0.137 0.000 0.928 121 R CA 0.722 56.618 56.100 -0.339 0.000 0.632 121 R CB -1.949 28.062 30.300 -0.481 0.000 1.038 121 R HN 0.677 nan 8.270 nan 0.000 0.461 122 I N 1.734 122.169 120.570 -0.225 0.000 2.581 122 I HA -0.054 4.117 4.170 0.002 0.000 0.285 122 I C 1.380 177.386 176.117 -0.184 0.000 1.129 122 I CA 0.219 61.291 61.300 -0.380 0.000 1.397 122 I CB 0.112 37.652 38.000 -0.766 0.000 1.399 122 I HN 0.167 nan 8.210 nan 0.000 0.537 123 H N 10.246 129.261 119.070 -0.092 0.000 2.742 123 H HA 0.151 4.708 4.556 0.002 0.000 0.302 123 H C -1.603 173.712 175.328 -0.020 0.000 1.069 123 H CA -2.061 53.984 56.048 -0.004 0.000 1.446 123 H CB 1.554 31.367 29.762 0.085 0.000 1.462 123 H HN 0.390 nan 8.280 nan 0.000 0.499 124 P HA -0.191 nan 4.420 nan 0.000 0.219 124 P C 1.457 178.920 177.300 0.272 0.000 1.146 124 P CA 0.815 63.989 63.100 0.124 0.000 0.808 124 P CB -0.053 31.680 31.700 0.055 0.000 0.779 125 F N 1.161 121.324 119.950 0.354 0.000 2.259 125 F HA 0.088 4.616 4.527 0.002 0.000 0.298 125 F C 2.268 178.073 175.800 0.008 0.000 1.088 125 F CA 0.751 58.822 58.000 0.120 0.000 1.358 125 F CB -0.844 38.174 39.000 0.030 0.000 1.040 125 F HN -0.102 nan 8.300 nan 0.000 0.505 126 A N 0.812 123.603 122.820 -0.048 0.000 1.902 126 A HA -0.154 4.167 4.320 0.002 0.000 0.217 126 A C 2.245 179.739 177.584 -0.151 0.000 1.181 126 A CA 1.766 53.725 52.037 -0.130 0.000 0.623 126 A CB -0.974 18.090 19.000 0.106 0.000 0.818 126 A HN 0.335 nan 8.150 nan 0.000 0.443 127 I N -0.005 120.505 120.570 -0.099 0.000 2.226 127 I HA -0.236 3.935 4.170 0.002 0.000 0.245 127 I C 2.469 178.518 176.117 -0.114 0.000 1.100 127 I CA 1.903 63.090 61.300 -0.188 0.000 1.374 127 I CB -1.377 36.533 38.000 -0.149 0.000 1.057 127 I HN 0.592 nan 8.210 nan 0.000 0.413 128 E N 1.188 121.332 120.200 -0.093 0.000 2.058 128 E HA -0.222 4.129 4.350 0.002 0.000 0.194 128 E C 2.448 178.950 176.600 -0.164 0.000 0.997 128 E CA 1.236 57.591 56.400 -0.075 0.000 0.801 128 E CB 0.021 29.726 29.700 0.008 0.000 0.746 128 E HN 0.433 nan 8.360 nan 0.000 0.450 129 L N -0.038 120.972 121.223 -0.355 0.000 2.027 129 L HA -0.182 4.159 4.340 0.002 0.000 0.206 129 L C 2.797 179.575 176.870 -0.154 0.000 1.074 129 L CA 1.075 55.722 54.840 -0.322 0.000 0.745 129 L CB -0.399 41.370 42.059 -0.484 0.000 0.898 129 L HN 0.290 nan 8.230 nan 0.000 0.433 130 M N -0.808 118.716 119.600 -0.126 0.000 2.108 130 M HA -0.194 4.287 4.480 0.002 0.000 0.261 130 M C 2.271 178.626 176.300 0.091 0.000 1.066 130 M CA 1.969 57.265 55.300 -0.006 0.000 1.107 130 M CB -0.768 31.835 32.600 0.005 0.000 1.356 130 M HN 0.243 nan 8.290 nan 0.000 0.406 131 T N -0.172 114.444 114.554 0.103 0.000 2.708 131 T HA -0.243 4.108 4.350 0.002 0.000 0.266 131 T C 1.757 176.488 174.700 0.052 0.000 1.037 131 T CA 1.627 63.800 62.100 0.121 0.000 1.146 131 T CB -0.313 68.626 68.868 0.119 0.000 0.865 131 T HN 0.467 nan 8.240 nan 0.000 0.435 132 Q N 0.386 120.194 119.800 0.013 0.000 2.119 132 Q HA -0.104 4.237 4.340 0.002 0.000 0.201 132 Q C 2.065 178.064 176.000 -0.002 0.000 0.972 132 Q CA 1.294 57.098 55.803 0.003 0.000 0.847 132 Q CB -0.015 28.715 28.738 -0.013 0.000 0.903 132 Q HN 0.167 nan 8.270 nan 0.000 0.433 133 K N 0.837 121.230 120.400 -0.011 0.000 2.459 133 K HA -0.052 4.269 4.320 0.002 0.000 0.193 133 K C -0.472 176.130 176.600 0.002 0.000 1.030 133 K CA 0.745 57.024 56.287 -0.013 0.000 1.026 133 K CB 0.222 32.702 32.500 -0.032 0.000 0.809 133 K HN 0.259 nan 8.250 nan 0.000 0.504 134 E N -0.809 119.403 120.200 0.020 0.000 2.442 134 E HA -0.147 4.204 4.350 0.002 0.000 0.256 134 E C -1.313 175.302 176.600 0.024 0.000 1.095 134 E CA 0.329 56.743 56.400 0.023 0.000 0.747 134 E CB -1.481 28.225 29.700 0.009 0.000 1.310 134 E HN -0.016 nan 8.360 nan 0.000 0.396 135 V N 1.150 121.095 119.914 0.051 0.000 2.398 135 V HA 0.170 4.291 4.120 0.002 0.000 0.286 135 V C 0.621 176.778 176.094 0.106 0.000 1.026 135 V CA -0.359 61.973 62.300 0.054 0.000 0.868 135 V CB 1.645 33.492 31.823 0.039 0.000 0.982 135 V HN 0.188 nan 8.190 nan 0.000 0.443 136 E N 3.498 123.714 120.200 0.027 0.000 2.373 136 E HA 0.269 4.620 4.350 0.002 0.000 0.267 136 E C -1.421 175.220 176.600 0.067 0.000 1.032 136 E CA -0.299 56.072 56.400 -0.048 0.000 0.889 136 E CB 0.779 30.430 29.700 -0.082 0.000 0.984 136 E HN 0.698 nan 8.360 nan 0.000 0.425 137 Y N 0.400 120.759 120.300 0.099 0.000 2.426 137 Y HA 0.499 5.050 4.550 0.002 0.000 0.325 137 Y C -0.995 175.082 175.900 0.295 0.000 0.989 137 Y CA -1.183 57.036 58.100 0.198 0.000 1.284 137 Y CB 0.421 39.038 38.460 0.262 0.000 1.104 137 Y HN -0.016 nan 8.280 nan 0.000 0.481 138 V N 4.262 124.315 119.914 0.231 0.000 2.394 138 V HA 0.247 4.368 4.120 0.002 0.000 0.282 138 V C -0.111 175.905 176.094 -0.131 0.000 1.031 138 V CA -0.690 61.649 62.300 0.066 0.000 0.881 138 V CB 1.605 33.427 31.823 -0.002 0.000 0.982 138 V HN 0.770 nan 8.190 nan 0.000 0.451 139 Q N 4.511 124.140 119.800 -0.284 0.000 2.286 139 Q HA 0.251 4.592 4.340 0.002 0.000 0.257 139 Q C -1.104 174.796 176.000 -0.166 0.000 0.941 139 Q CA 0.027 55.451 55.803 -0.631 0.000 0.912 139 Q CB 0.615 29.094 28.738 -0.433 0.000 1.192 139 Q HN 0.877 nan 8.270 nan 0.000 0.410 140 H N 3.582 122.508 119.070 -0.240 0.000 2.966 140 H HA 0.202 4.759 4.556 0.002 0.000 0.347 140 H C -1.163 174.151 175.328 -0.024 0.000 1.048 140 H CA -0.641 55.370 56.048 -0.061 0.000 1.295 140 H CB 1.338 31.122 29.762 0.038 0.000 1.744 140 H HN 0.597 nan 8.280 nan 0.000 0.513 141 D N 2.897 123.059 120.400 -0.398 0.000 2.414 141 D HA 0.031 4.672 4.640 0.002 0.000 0.242 141 D C 0.339 176.559 176.300 -0.133 0.000 1.129 141 D CA -0.098 53.767 54.000 -0.224 0.000 0.885 141 D CB 1.437 42.106 40.800 -0.218 0.000 1.198 141 D HN 0.168 nan 8.370 nan 0.000 0.437 142 V N 4.832 124.737 119.914 -0.014 0.000 2.529 142 V HA 0.108 4.229 4.120 0.002 0.000 0.292 142 V C -1.514 174.583 176.094 0.005 0.000 1.028 142 V CA -0.942 61.380 62.300 0.038 0.000 1.074 142 V CB 0.336 32.186 31.823 0.046 0.000 0.958 142 V HN 0.515 nan 8.190 nan 0.000 0.481 143 P HA 0.205 nan 4.420 nan 0.000 0.274 143 P C -0.608 176.696 177.300 0.007 0.000 1.231 143 P CA -0.813 62.295 63.100 0.013 0.000 0.790 143 P CB 0.704 32.428 31.700 0.040 0.000 0.951 144 R N 1.809 122.309 120.500 -0.001 0.000 2.343 144 R HA 0.334 4.675 4.340 0.002 0.000 0.326 144 R C -1.074 175.225 176.300 -0.002 0.000 1.055 144 R CA 0.132 56.232 56.100 -0.001 0.000 0.961 144 R CB -1.001 29.296 30.300 -0.004 0.000 0.978 144 R HN 0.240 nan 8.270 nan 0.000 0.443 145 V N 5.478 125.391 119.914 -0.002 0.000 2.577 145 V HA 0.395 4.516 4.120 0.002 0.000 0.303 145 V C -0.609 175.481 176.094 -0.008 0.000 1.042 145 V CA -0.942 61.355 62.300 -0.005 0.000 0.872 145 V CB 2.144 33.963 31.823 -0.007 0.000 0.998 145 V HN 0.655 nan 8.190 nan 0.000 0.423 146 K N 5.045 125.440 120.400 -0.009 0.000 2.265 146 K HA 0.751 5.072 4.320 0.002 0.000 0.267 146 K C -1.172 175.421 176.600 -0.012 0.000 0.994 146 K CA -0.278 56.003 56.287 -0.010 0.000 0.860 146 K CB 1.669 34.164 32.500 -0.009 0.000 1.099 146 K HN 0.515 nan 8.250 nan 0.000 0.448 147 L N 2.078 123.293 121.223 -0.014 0.000 2.334 147 L HA 0.713 5.054 4.340 0.002 0.000 0.273 147 L C 0.604 177.466 176.870 -0.014 0.000 1.013 147 L CA -0.541 54.290 54.840 -0.015 0.000 0.816 147 L CB 1.721 43.769 42.059 -0.018 0.000 1.278 147 L HN 0.860 nan 8.230 nan 0.000 0.431 148 G N 1.263 110.056 108.800 -0.012 0.000 2.757 148 G HA2 -0.095 3.866 3.960 0.002 0.000 0.638 148 G HA3 -0.095 3.866 3.960 0.002 0.000 0.638 148 G C -0.587 174.307 174.900 -0.010 0.000 1.344 148 G CA -0.256 44.837 45.100 -0.011 0.000 0.855 148 G HN 0.841 nan 8.290 nan 0.000 0.537 149 E N 0.000 120.194 120.200 -0.009 0.000 2.725 149 E HA 0.000 4.351 4.350 0.002 0.000 0.291 149 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 149 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440