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 2nu4_1_E DATA FIRST_RESID 16 DATA SEQUENCE ISGGXXXXXX XXXDAIYSSX XXXTGRcSLG FNSTYYFLTA GHcTDXGATT DATA SEQUENCE WWAXXXXXXX XXNSARTTVL GTTSGSXSFX XXXPNNDYGI VRYTNTTIPK DATA SEQUENCE DGTVGGQDIT SAANATVGMA VTRRGSTTXX XXXXXXXXXX GTHSGSVTAL DATA SEQUENCE NATVNYGGGD VVYGMIRTNX XXXXVcPGDS GGPLYSGXXX XTRAIGLTSG DATA SEQUENCE GSGNcSSGGT TFFQPVTEAS AYGVSVY 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.108 176.117 -0.015 0.000 1.063 16 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 16 I CB 0.000 38.017 38.000 0.029 0.000 1.214 17 S N 4.493 120.164 115.700 -0.048 0.000 2.697 17 S HA 0.827 5.297 4.470 0.001 0.000 0.289 17 S C -0.028 174.499 174.600 -0.122 0.000 1.149 17 S CA -0.221 57.937 58.200 -0.070 0.000 0.850 17 S CB 1.499 64.656 63.200 -0.070 0.000 1.151 17 S HN 1.101 nan 8.310 nan 0.000 0.491 18 G N -0.162 108.544 108.800 -0.157 0.000 2.265 18 G HA2 0.493 4.454 3.960 0.001 0.000 0.240 18 G HA3 0.493 4.454 3.960 0.001 0.000 0.240 18 G C 0.773 175.555 174.900 -0.197 0.000 1.270 18 G CA 0.419 45.371 45.100 -0.247 0.000 0.901 18 G HN 1.916 nan 8.290 nan 0.000 0.507 30 A N 0.804 123.585 122.820 -0.066 0.000 2.445 30 A HA 0.605 4.926 4.320 0.001 0.000 0.242 30 A C 0.307 177.831 177.584 -0.100 0.000 1.075 30 A CA 0.017 51.979 52.037 -0.125 0.000 0.777 30 A CB -0.136 18.793 19.000 -0.119 0.000 1.013 30 A HN 0.495 nan 8.150 nan 0.000 0.493 31 I N -1.307 119.166 120.570 -0.162 0.000 2.619 31 I HA 0.701 4.872 4.170 0.001 0.000 0.292 31 I C -1.699 174.533 176.117 0.192 0.000 1.100 31 I CA -0.892 60.465 61.300 0.095 0.000 1.043 31 I CB 1.924 39.914 38.000 -0.016 0.000 1.239 31 I HN 0.519 nan 8.210 nan 0.000 0.420 32 Y N 3.452 124.059 120.300 0.512 0.000 2.393 32 Y HA 0.642 5.194 4.550 0.003 0.000 0.341 32 Y C 0.720 176.777 175.900 0.262 0.000 0.988 32 Y CA -0.460 57.864 58.100 0.373 0.000 1.078 32 Y CB 2.233 40.840 38.460 0.246 0.000 1.203 32 Y HN 0.828 nan 8.280 nan 0.000 0.453 33 S N 0.646 116.336 115.700 -0.016 0.000 2.667 33 S HA 0.703 5.173 4.470 0.001 0.000 0.292 33 S C 0.118 174.704 174.600 -0.023 0.000 1.108 33 S CA -0.425 57.463 58.200 -0.521 0.000 0.992 33 S CB 0.717 63.309 63.200 -1.013 0.000 1.269 33 S HN 0.653 nan 8.310 nan 0.000 0.528 40 G N 0.908 109.723 108.800 0.024 0.000 2.494 40 G HA2 0.598 4.558 3.960 0.001 0.000 0.308 40 G HA3 0.598 4.558 3.960 0.001 0.000 0.308 40 G C -2.104 172.844 174.900 0.080 0.000 1.263 40 G CA -0.571 44.565 45.100 0.061 0.000 0.840 40 G HN 0.487 nan 8.290 nan 0.000 0.479 41 R N -1.102 119.408 120.500 0.017 0.000 2.599 41 R HA 0.745 5.086 4.340 0.001 0.000 0.295 41 R C -0.854 175.418 176.300 -0.047 0.000 0.963 41 R CA -0.377 55.645 56.100 -0.130 0.000 0.883 41 R CB 1.517 31.598 30.300 -0.364 0.000 1.171 41 R HN 0.680 nan 8.270 nan 0.000 0.450 42 c N 0.489 119.078 118.600 -0.018 0.000 3.277 42 c HA 0.691 5.262 4.570 0.001 0.000 0.367 42 c C -0.633 173.394 174.090 -0.105 0.000 1.949 42 c CA -0.531 55.781 56.329 -0.027 0.000 1.428 42 c CB 2.322 44.841 42.510 0.014 0.000 2.409 42 c HN 0.875 nan 8.230 nan 0.000 0.460 43 S N 0.176 115.805 115.700 -0.120 0.000 2.536 43 S HA 0.610 5.080 4.470 0.001 0.000 0.298 43 S C -0.947 173.524 174.600 -0.214 0.000 1.083 43 S CA -0.372 57.737 58.200 -0.152 0.000 0.995 43 S CB 1.353 64.492 63.200 -0.102 0.000 1.058 43 S HN 0.598 nan 8.310 nan 0.000 0.488 44 L N 2.742 123.791 121.223 -0.291 0.000 2.410 44 L HA 0.429 4.770 4.340 0.001 0.000 0.273 44 L C 1.254 177.965 176.870 -0.264 0.000 1.152 44 L CA 0.232 54.835 54.840 -0.395 0.000 0.855 44 L CB 0.433 42.172 42.059 -0.533 0.000 1.129 44 L HN 0.883 nan 8.230 nan 0.000 0.463 45 G N 4.329 113.023 108.800 -0.176 0.000 2.658 45 G HA2 0.047 4.008 3.960 0.001 0.000 0.217 45 G HA3 0.047 4.008 3.960 0.001 0.000 0.217 45 G C -0.357 174.215 174.900 -0.546 0.000 1.319 45 G CA 0.080 45.019 45.100 -0.268 0.000 0.885 45 G HN 0.452 nan 8.290 nan 0.000 0.553 46 F N -0.231 119.755 119.950 0.060 0.000 2.588 46 F HA 0.464 4.991 4.527 0.001 0.000 0.310 46 F C -0.057 175.812 175.800 0.116 0.000 1.082 46 F CA -1.141 56.879 58.000 0.034 0.000 0.929 46 F CB 1.733 40.746 39.000 0.022 0.000 1.254 46 F HN -0.027 nan 8.300 nan 0.000 0.455 47 N N -0.148 118.711 118.700 0.264 0.000 2.364 47 N HA 0.097 4.838 4.740 0.001 0.000 0.264 47 N C 0.823 176.541 175.510 0.345 0.000 1.263 47 N CA 0.171 53.440 53.050 0.365 0.000 0.959 47 N CB 0.837 39.488 38.487 0.274 0.000 1.204 47 N HN 0.615 nan 8.380 nan 0.000 0.550 48 S N -1.651 113.981 115.700 -0.113 0.000 2.711 48 S HA -0.037 4.434 4.470 0.001 0.000 0.237 48 S C 0.423 174.943 174.600 -0.132 0.000 0.971 48 S CA 0.196 58.325 58.200 -0.118 0.000 0.964 48 S CB -0.753 62.432 63.200 -0.026 0.000 0.775 48 S HN 0.383 nan 8.310 nan 0.000 0.540 49 T N 2.555 116.997 114.554 -0.187 0.000 2.744 49 T HA 0.418 4.768 4.350 0.001 0.000 0.291 49 T C -0.827 173.664 174.700 -0.348 0.000 0.957 49 T CA -0.278 61.695 62.100 -0.211 0.000 1.002 49 T CB 0.225 68.982 68.868 -0.185 0.000 0.919 49 T HN 0.255 nan 8.240 nan 0.000 0.468 50 Y N 2.556 122.727 120.300 -0.216 0.000 2.323 50 Y HA 0.557 5.108 4.550 0.001 0.000 0.331 50 Y C -0.197 175.692 175.900 -0.019 0.000 1.092 50 Y CA -0.545 57.547 58.100 -0.013 0.000 1.150 50 Y CB 0.947 39.416 38.460 0.016 0.000 1.200 50 Y HN 0.603 nan 8.280 nan 0.000 0.472 51 Y N 1.931 122.481 120.300 0.417 0.000 2.705 51 Y HA 0.605 5.156 4.550 0.001 0.000 0.332 51 Y C -0.963 175.091 175.900 0.256 0.000 1.157 51 Y CA -1.736 56.457 58.100 0.155 0.000 1.091 51 Y CB 1.661 40.089 38.460 -0.054 0.000 1.301 51 Y HN 0.409 nan 8.280 nan 0.000 0.488 52 F N -0.453 119.549 119.950 0.086 0.000 2.578 52 F HA 0.832 5.359 4.527 -0.000 0.000 0.311 52 F C -2.068 173.706 175.800 -0.044 0.000 1.094 52 F CA -1.567 56.452 58.000 0.032 0.000 0.923 52 F CB 0.791 39.736 39.000 -0.091 0.000 1.230 52 F HN 0.243 nan 8.300 nan 0.000 0.450 53 L N 2.665 124.068 121.223 0.300 0.000 2.343 53 L HA 0.771 5.111 4.340 0.001 0.000 0.275 53 L C 0.281 177.278 176.870 0.212 0.000 1.056 53 L CA -0.459 54.498 54.840 0.194 0.000 0.804 53 L CB 1.791 44.003 42.059 0.256 0.000 1.203 53 L HN 1.017 nan 8.230 nan 0.000 0.440 54 T N 0.519 115.132 114.554 0.097 0.000 2.645 54 T HA 0.645 4.995 4.350 0.001 0.000 0.300 54 T C -1.232 173.469 174.700 0.001 0.000 1.210 54 T CA -0.161 61.944 62.100 0.009 0.000 1.034 54 T CB 1.409 70.210 68.868 -0.112 0.000 1.537 54 T HN 0.657 nan 8.240 nan 0.000 0.492 55 A N 0.251 123.001 122.820 -0.117 0.000 2.425 55 A HA 0.547 4.868 4.320 0.001 0.000 0.249 55 A C 1.572 179.020 177.584 -0.228 0.000 1.084 55 A CA 0.435 52.354 52.037 -0.197 0.000 0.781 55 A CB -0.180 18.501 19.000 -0.532 0.000 1.019 55 A HN 1.082 nan 8.150 nan 0.000 0.490 56 G N 0.855 109.592 108.800 -0.104 0.000 2.422 56 G HA2 -0.260 3.701 3.960 0.001 0.000 0.218 56 G HA3 -0.260 3.701 3.960 0.001 0.000 0.218 56 G C 1.272 176.049 174.900 -0.204 0.000 1.146 56 G CA 1.258 46.334 45.100 -0.040 0.000 0.769 56 G HN 1.060 nan 8.290 nan 0.000 0.547 57 H N -0.726 118.008 119.070 -0.560 0.000 2.518 57 H HA 0.002 4.559 4.556 0.001 0.000 0.289 57 H C 2.062 177.200 175.328 -0.316 0.000 1.051 57 H CA 1.163 56.671 56.048 -0.900 0.000 1.280 57 H CB -0.706 28.110 29.762 -1.577 0.000 1.380 57 H HN 0.336 nan 8.280 nan 0.000 0.566 58 c N 1.456 119.781 118.600 -0.460 0.000 2.507 58 c HA -0.026 4.544 4.570 0.001 0.000 0.280 58 c C 2.992 177.234 174.090 0.253 0.000 1.345 58 c CA 1.188 57.488 56.329 -0.048 0.000 1.736 58 c CB -0.499 41.975 42.510 -0.060 0.000 2.060 58 c HN 0.821 nan 8.230 nan 0.000 0.498 59 T N -1.092 113.554 114.554 0.154 0.000 3.055 59 T HA -0.049 4.301 4.350 0.001 0.000 0.265 59 T C 0.372 175.180 174.700 0.180 0.000 1.111 59 T CA 0.715 62.980 62.100 0.274 0.000 1.118 59 T CB -0.318 68.626 68.868 0.125 0.000 0.909 59 T HN 0.525 nan 8.240 nan 0.000 0.501 63 A N 0.414 123.249 122.820 0.026 0.000 2.312 63 A HA 0.801 5.121 4.320 0.001 0.000 0.326 63 A C 1.088 178.642 177.584 -0.050 0.000 1.172 63 A CA 0.606 52.596 52.037 -0.079 0.000 0.821 63 A CB 1.256 20.186 19.000 -0.117 0.000 1.166 63 A HN 0.728 nan 8.150 nan 0.000 0.493 64 T N -1.150 113.316 114.554 -0.147 0.000 3.205 64 T HA 0.205 4.556 4.350 0.001 0.000 0.238 64 T C 0.712 175.307 174.700 -0.174 0.000 0.974 64 T CA 1.026 63.070 62.100 -0.093 0.000 1.246 64 T CB -0.397 68.432 68.868 -0.065 0.000 1.007 64 T HN 0.516 nan 8.240 nan 0.000 0.414 65 T N 1.659 116.000 114.554 -0.355 0.000 2.902 65 T HA 0.563 4.914 4.350 0.001 0.000 0.283 65 T C -1.577 172.584 174.700 -0.898 0.000 1.009 65 T CA -0.510 61.247 62.100 -0.572 0.000 1.051 65 T CB 0.986 69.386 68.868 -0.780 0.000 0.999 65 T HN 0.431 nan 8.240 nan 0.000 0.474 66 W N 1.305 122.278 121.300 -0.546 0.000 2.702 66 W HA 0.603 5.264 4.660 0.002 0.000 0.331 66 W C -0.822 175.517 176.519 -0.300 0.000 1.049 66 W CA -0.770 56.447 57.345 -0.213 0.000 1.230 66 W CB 1.206 30.701 29.460 0.057 0.000 1.408 66 W HN 0.489 nan 8.180 nan 0.000 0.492 67 W N 1.412 122.925 121.300 0.355 0.000 2.719 67 W HA 0.716 5.375 4.660 -0.002 0.000 0.352 67 W C 0.058 176.774 176.519 0.329 0.000 1.085 67 W CA -1.432 56.070 57.345 0.262 0.000 1.187 67 W CB 1.401 30.939 29.460 0.129 0.000 1.417 67 W HN 0.419 nan 8.180 nan 0.000 0.557 79 S N -0.947 114.107 115.700 -1.076 0.000 2.419 79 S HA -0.040 4.430 4.470 0.001 0.000 0.233 79 S C 1.637 175.919 174.600 -0.530 0.000 1.016 79 S CA 1.035 58.631 58.200 -1.008 0.000 0.974 79 S CB -0.563 62.334 63.200 -0.505 0.000 0.786 79 S HN 0.894 nan 8.310 nan 0.000 0.492 80 A N 0.880 123.473 122.820 -0.379 0.000 2.206 80 A HA 0.328 4.649 4.320 0.001 0.000 0.211 80 A C 1.109 178.477 177.584 -0.359 0.000 1.158 80 A CA 0.295 52.161 52.037 -0.285 0.000 0.761 80 A CB -0.492 18.401 19.000 -0.179 0.000 0.801 80 A HN 0.344 nan 8.150 nan 0.000 0.473 81 R N -1.285 118.933 120.500 -0.469 0.000 3.525 81 R HA -0.140 4.201 4.340 0.001 0.000 0.276 81 R C 1.010 177.078 176.300 -0.387 0.000 1.116 81 R CA 1.264 56.878 56.100 -0.811 0.000 0.745 81 R CB -2.856 26.626 30.300 -1.363 0.000 1.185 81 R HN 0.777 nan 8.270 nan 0.000 0.454 82 T N -6.966 107.538 114.554 -0.083 0.000 3.015 82 T HA 0.142 4.492 4.350 0.001 0.000 0.250 82 T C 0.718 175.527 174.700 0.181 0.000 1.057 82 T CA 0.549 62.676 62.100 0.044 0.000 1.066 82 T CB 0.569 69.435 68.868 -0.003 0.000 0.959 82 T HN 0.117 nan 8.240 nan 0.000 0.488 83 T N 3.118 117.822 114.554 0.251 0.000 2.821 83 T HA 0.599 4.949 4.350 0.001 0.000 0.307 83 T C -0.257 174.655 174.700 0.354 0.000 1.034 83 T CA -0.507 61.741 62.100 0.246 0.000 0.953 83 T CB 1.428 70.399 68.868 0.172 0.000 0.968 83 T HN 0.110 nan 8.240 nan 0.000 0.462 84 V N 5.190 125.253 119.914 0.247 0.000 2.686 84 V HA 0.270 4.390 4.120 0.001 0.000 0.295 84 V C 1.082 177.230 176.094 0.090 0.000 1.055 84 V CA -0.167 62.158 62.300 0.041 0.000 1.050 84 V CB 1.214 33.012 31.823 -0.041 0.000 0.984 84 V HN 0.834 nan 8.190 nan 0.000 0.482 85 L N 2.312 123.580 121.223 0.076 0.000 2.356 85 L HA 0.570 4.910 4.340 0.001 0.000 0.193 85 L C 1.099 178.076 176.870 0.177 0.000 1.087 85 L CA 1.133 56.114 54.840 0.234 0.000 0.817 85 L CB 0.218 42.471 42.059 0.323 0.000 1.035 85 L HN 0.875 nan 8.230 nan 0.000 0.482 86 G N -0.981 107.852 108.800 0.055 0.000 2.348 86 G HA2 0.375 4.335 3.960 0.001 0.000 0.296 86 G HA3 0.375 4.335 3.960 0.001 0.000 0.296 86 G C -1.425 173.455 174.900 -0.033 0.000 1.258 86 G CA 0.155 45.243 45.100 -0.020 0.000 0.868 86 G HN 0.006 nan 8.290 nan 0.000 0.488 87 T N -1.974 112.551 114.554 -0.048 0.000 2.876 87 T HA 0.619 4.970 4.350 0.001 0.000 0.289 87 T C -0.104 174.594 174.700 -0.003 0.000 1.014 87 T CA -0.370 61.728 62.100 -0.003 0.000 0.986 87 T CB 1.516 70.362 68.868 -0.037 0.000 1.021 87 T HN 0.655 nan 8.240 nan 0.000 0.458 88 T N 2.776 117.386 114.554 0.093 0.000 2.871 88 T HA 0.140 4.490 4.350 0.001 0.000 0.296 88 T C 1.044 175.732 174.700 -0.020 0.000 0.998 88 T CA -0.138 61.990 62.100 0.046 0.000 1.162 88 T CB 0.395 69.360 68.868 0.162 0.000 0.947 88 T HN 0.734 nan 8.240 nan 0.000 0.536 89 S N 1.494 117.142 115.700 -0.088 0.000 2.520 89 S HA 0.426 4.896 4.470 0.001 0.000 0.219 89 S C 0.891 175.423 174.600 -0.114 0.000 1.028 89 S CA -0.104 58.049 58.200 -0.079 0.000 0.921 89 S CB 0.678 63.848 63.200 -0.051 0.000 0.844 89 S HN 1.008 nan 8.310 nan 0.000 0.495 90 G N 0.177 108.893 108.800 -0.141 0.000 2.667 90 G HA2 0.572 4.532 3.960 0.001 0.000 0.294 90 G HA3 0.572 4.532 3.960 0.001 0.000 0.294 90 G C -1.232 173.706 174.900 0.063 0.000 1.467 90 G CA -0.244 44.833 45.100 -0.038 0.000 0.852 90 G HN 0.093 nan 8.290 nan 0.000 0.521 100 N N -1.027 117.543 118.700 -0.217 0.000 2.157 100 N HA -0.161 4.579 4.740 0.001 0.000 0.216 100 N C -0.189 175.353 175.510 0.053 0.000 0.367 100 N CA 2.481 55.552 53.050 0.036 0.000 4.226 100 N CB -1.503 37.019 38.487 0.059 0.000 0.776 100 N HN 0.544 nan 8.380 nan 0.000 0.227 101 N N 0.426 119.118 118.700 -0.014 0.000 2.741 101 N HA 0.390 5.131 4.740 0.001 0.000 0.310 101 N C -1.358 174.199 175.510 0.080 0.000 1.295 101 N CA -0.111 52.939 53.050 0.000 0.000 0.893 101 N CB 0.675 39.017 38.487 -0.242 0.000 1.247 101 N HN 0.431 nan 8.380 nan 0.000 0.596 102 D N 0.011 120.487 120.400 0.127 0.000 2.714 102 D HA 0.196 4.837 4.640 0.001 0.000 0.264 102 D C -1.633 174.797 176.300 0.217 0.000 1.231 102 D CA -0.188 53.972 54.000 0.268 0.000 0.802 102 D CB -0.267 40.783 40.800 0.417 0.000 1.319 102 D HN 0.444 nan 8.370 nan 0.000 0.528 103 Y N -1.029 119.384 120.300 0.188 0.000 2.571 103 Y HA 0.855 5.406 4.550 0.001 0.000 0.341 103 Y C -0.376 175.627 175.900 0.172 0.000 1.076 103 Y CA -1.381 56.811 58.100 0.153 0.000 1.029 103 Y CB 1.207 39.761 38.460 0.156 0.000 1.308 103 Y HN 0.055 nan 8.280 nan 0.000 0.461 104 G N 1.264 110.292 108.800 0.379 0.000 2.692 104 G HA2 0.646 4.606 3.960 0.001 0.000 0.291 104 G HA3 0.646 4.606 3.960 0.001 0.000 0.291 104 G C -2.399 172.538 174.900 0.062 0.000 1.423 104 G CA -0.997 44.236 45.100 0.222 0.000 0.843 104 G HN 1.042 nan 8.290 nan 0.000 0.486 105 I N 0.209 120.654 120.570 -0.208 0.000 2.686 105 I HA 0.694 4.865 4.170 0.001 0.000 0.295 105 I C -1.270 174.561 176.117 -0.477 0.000 1.114 105 I CA -0.982 60.056 61.300 -0.438 0.000 1.038 105 I CB 2.291 39.772 38.000 -0.865 0.000 1.238 105 I HN 0.341 nan 8.210 nan 0.000 0.420 106 V N 6.976 126.481 119.914 -0.681 0.000 2.540 106 V HA 0.499 4.620 4.120 0.001 0.000 0.302 106 V C -0.180 175.612 176.094 -0.504 0.000 1.035 106 V CA -0.704 61.143 62.300 -0.755 0.000 0.873 106 V CB 1.755 32.644 31.823 -1.557 0.000 0.992 106 V HN 0.710 nan 8.190 nan 0.000 0.428 107 R N 3.214 123.585 120.500 -0.215 0.000 2.221 107 R HA 0.362 4.702 4.340 0.001 0.000 0.327 107 R C -1.127 175.055 176.300 -0.197 0.000 1.033 107 R CA -0.479 55.506 56.100 -0.192 0.000 0.887 107 R CB 0.435 30.656 30.300 -0.133 0.000 1.057 107 R HN 0.649 nan 8.270 nan 0.000 0.455 108 Y N 2.389 122.611 120.300 -0.131 0.000 2.610 108 Y HA -0.055 4.495 4.550 -0.000 0.000 0.332 108 Y C 1.593 177.462 175.900 -0.052 0.000 1.201 108 Y CA 1.019 59.107 58.100 -0.020 0.000 1.465 108 Y CB 1.375 39.861 38.460 0.043 0.000 1.283 108 Y HN 0.717 nan 8.280 nan 0.000 0.563 109 T N -1.980 112.666 114.554 0.153 0.000 2.975 109 T HA 0.076 4.427 4.350 0.001 0.000 0.257 109 T C 0.352 175.098 174.700 0.075 0.000 1.003 109 T CA -0.405 61.735 62.100 0.067 0.000 0.932 109 T CB 0.043 68.921 68.868 0.017 0.000 1.087 109 T HN 0.435 nan 8.240 nan 0.000 0.512 110 N N 3.088 121.868 118.700 0.132 0.000 2.411 110 N HA 0.097 4.837 4.740 0.001 0.000 0.259 110 N C 1.294 176.819 175.510 0.025 0.000 1.103 110 N CA 0.494 53.598 53.050 0.090 0.000 0.954 110 N CB 1.714 40.282 38.487 0.135 0.000 1.085 110 N HN 0.447 nan 8.380 nan 0.000 0.485 111 T N -0.659 113.893 114.554 -0.002 0.000 3.014 111 T HA -0.109 4.242 4.350 0.001 0.000 0.263 111 T C 1.652 176.311 174.700 -0.067 0.000 1.078 111 T CA 1.529 63.604 62.100 -0.042 0.000 1.135 111 T CB -0.326 68.527 68.868 -0.026 0.000 0.895 111 T HN 0.532 nan 8.240 nan 0.000 0.480 112 T N -0.603 113.926 114.554 -0.043 0.000 3.044 112 T HA 0.325 4.676 4.350 0.001 0.000 0.255 112 T C 0.927 175.589 174.700 -0.062 0.000 1.073 112 T CA -0.454 61.618 62.100 -0.047 0.000 1.125 112 T CB -0.638 68.218 68.868 -0.020 0.000 0.908 112 T HN 0.462 nan 8.240 nan 0.000 0.480 113 I N 3.839 124.376 120.570 -0.055 0.000 2.683 113 I HA 0.189 4.359 4.170 0.001 0.000 0.286 113 I C -2.255 173.783 176.117 -0.132 0.000 1.175 113 I CA -2.424 58.841 61.300 -0.058 0.000 1.429 113 I CB 0.985 38.983 38.000 -0.002 0.000 1.371 113 I HN 0.105 nan 8.210 nan 0.000 0.569 114 P HA 0.129 nan 4.420 nan 0.000 0.271 114 P C -1.552 175.659 177.300 -0.149 0.000 1.216 114 P CA -0.081 62.947 63.100 -0.120 0.000 0.776 114 P CB 0.355 32.017 31.700 -0.064 0.000 0.881 115 K N 2.134 122.422 120.400 -0.186 0.000 2.606 115 K HA 0.237 4.558 4.320 0.001 0.000 0.196 115 K C -0.792 175.841 176.600 0.054 0.000 1.048 115 K CA -0.465 55.738 56.287 -0.140 0.000 1.017 115 K CB 0.442 32.717 32.500 -0.376 0.000 1.413 115 K HN 0.357 nan 8.250 nan 0.000 0.568 116 D N 0.960 121.375 120.400 0.024 0.000 2.424 116 D HA 0.006 4.647 4.640 0.001 0.000 0.244 116 D C 0.978 177.246 176.300 -0.054 0.000 1.134 116 D CA 0.193 54.206 54.000 0.021 0.000 0.881 116 D CB 1.345 42.135 40.800 -0.017 0.000 1.191 116 D HN 0.584 nan 8.370 nan 0.000 0.445 117 G N 1.300 110.018 108.800 -0.138 0.000 3.574 117 G HA2 0.244 4.205 3.960 0.001 0.000 0.262 117 G HA3 0.244 4.205 3.960 0.001 0.000 0.262 117 G C 0.470 175.254 174.900 -0.194 0.000 1.231 117 G CA -0.177 44.663 45.100 -0.434 0.000 1.608 117 G HN 0.502 nan 8.290 nan 0.000 0.628 118 T N -3.687 110.789 114.554 -0.129 0.000 2.831 118 T HA 0.623 4.974 4.350 0.001 0.000 0.287 118 T C -1.018 173.592 174.700 -0.149 0.000 1.070 118 T CA -0.804 61.224 62.100 -0.120 0.000 1.010 118 T CB 2.489 71.300 68.868 -0.095 0.000 1.264 118 T HN 0.018 nan 8.240 nan 0.000 0.532 119 V N 1.914 121.693 119.914 -0.224 0.000 2.305 119 V HA 0.648 4.769 4.120 0.001 0.000 0.275 119 V C 1.226 177.204 176.094 -0.195 0.000 1.020 119 V CA 0.482 62.611 62.300 -0.285 0.000 0.811 119 V CB -0.087 31.389 31.823 -0.579 0.000 1.031 119 V HN 1.595 nan 8.190 nan 0.000 0.439 120 G N 5.007 113.736 108.800 -0.118 0.000 2.556 120 G HA2 -0.217 3.744 3.960 0.001 0.000 0.283 120 G HA3 -0.217 3.744 3.960 0.001 0.000 0.283 120 G C 1.006 175.865 174.900 -0.068 0.000 1.177 120 G CA 0.455 45.514 45.100 -0.068 0.000 0.978 120 G HN 1.297 nan 8.290 nan 0.000 0.554 121 G N -0.047 108.724 108.800 -0.050 0.000 2.777 121 G HA2 0.355 4.316 3.960 0.001 0.000 0.211 121 G HA3 0.355 4.316 3.960 0.001 0.000 0.211 121 G C 0.859 175.725 174.900 -0.057 0.000 1.149 121 G CA 1.363 46.437 45.100 -0.042 0.000 0.785 121 G HN 0.872 nan 8.290 nan 0.000 0.536 122 Q N 2.109 121.855 119.800 -0.091 0.000 2.281 122 Q HA 0.145 4.486 4.340 0.001 0.000 0.267 122 Q C -0.675 175.246 176.000 -0.132 0.000 1.053 122 Q CA -0.278 55.461 55.803 -0.107 0.000 0.905 122 Q CB 0.278 28.924 28.738 -0.153 0.000 1.195 122 Q HN 0.114 nan 8.270 nan 0.000 0.398 123 D N 4.009 124.366 120.400 -0.072 0.000 2.414 123 D HA 0.121 4.762 4.640 0.001 0.000 0.242 123 D C -0.174 176.085 176.300 -0.068 0.000 1.129 123 D CA 0.256 54.218 54.000 -0.062 0.000 0.885 123 D CB 0.658 41.442 40.800 -0.027 0.000 1.198 123 D HN 0.462 nan 8.370 nan 0.000 0.437 124 I N 1.611 122.139 120.570 -0.069 0.000 2.406 124 I HA 0.084 4.255 4.170 0.001 0.000 0.290 124 I C 1.312 177.401 176.117 -0.048 0.000 0.999 124 I CA -0.318 60.950 61.300 -0.054 0.000 1.124 124 I CB 1.402 39.379 38.000 -0.037 0.000 1.289 124 I HN 0.402 nan 8.210 nan 0.000 0.441 125 T N 0.579 115.114 114.554 -0.032 0.000 3.004 125 T HA 0.271 4.621 4.350 0.001 0.000 0.266 125 T C 0.442 175.127 174.700 -0.025 0.000 0.986 125 T CA 0.202 62.292 62.100 -0.017 0.000 0.902 125 T CB 0.262 69.129 68.868 -0.002 0.000 1.118 125 T HN 0.619 nan 8.240 nan 0.000 0.522 126 S N -0.082 115.589 115.700 -0.049 0.000 2.636 126 S HA 0.789 5.259 4.470 0.001 0.000 0.268 126 S C -1.514 173.025 174.600 -0.101 0.000 1.159 126 S CA -0.604 57.560 58.200 -0.059 0.000 0.815 126 S CB 1.144 64.323 63.200 -0.034 0.000 1.130 126 S HN 0.893 nan 8.310 nan 0.000 0.471 127 A N 0.252 123.010 122.820 -0.104 0.000 2.356 127 A HA 1.038 5.359 4.320 0.001 0.000 0.323 127 A C -0.059 177.478 177.584 -0.078 0.000 1.119 127 A CA -0.438 51.519 52.037 -0.133 0.000 0.790 127 A CB 1.162 20.066 19.000 -0.160 0.000 1.273 127 A HN 2.160 nan 8.150 nan 0.000 0.452 128 A N 1.339 124.119 122.820 -0.066 0.000 2.594 128 A HA 0.712 5.032 4.320 0.001 0.000 0.291 128 A C -0.763 176.804 177.584 -0.027 0.000 1.105 128 A CA -0.817 51.197 52.037 -0.038 0.000 0.694 128 A CB 0.865 19.850 19.000 -0.025 0.000 1.291 128 A HN 0.855 nan 8.150 nan 0.000 0.410 129 N N 0.341 119.031 118.700 -0.017 0.000 2.499 129 N HA 0.525 5.266 4.740 0.001 0.000 0.281 129 N C 0.124 175.633 175.510 -0.002 0.000 1.098 129 N CA 0.131 53.178 53.050 -0.005 0.000 0.979 129 N CB 1.509 39.995 38.487 -0.002 0.000 1.121 129 N HN 0.919 nan 8.380 nan 0.000 0.466 130 A N 1.333 124.156 122.820 0.006 0.000 2.386 130 A HA 0.460 4.781 4.320 0.001 0.000 0.248 130 A C 0.246 177.833 177.584 0.005 0.000 1.082 130 A CA -0.129 51.909 52.037 0.001 0.000 0.789 130 A CB 0.086 19.091 19.000 0.009 0.000 1.025 130 A HN 0.659 nan 8.150 nan 0.000 0.490 131 T N -1.409 113.143 114.554 -0.003 0.000 2.903 131 T HA 0.546 4.897 4.350 0.001 0.000 0.299 131 T C -0.446 174.253 174.700 -0.002 0.000 1.093 131 T CA -0.760 61.340 62.100 0.001 0.000 1.002 131 T CB 0.889 69.755 68.868 -0.003 0.000 1.127 131 T HN 0.624 nan 8.240 nan 0.000 0.488 132 V N 2.252 122.168 119.914 0.004 0.000 2.599 132 V HA 0.428 4.548 4.120 0.001 0.000 0.300 132 V C 1.790 177.880 176.094 -0.006 0.000 1.034 132 V CA 1.527 63.828 62.300 0.002 0.000 1.115 132 V CB 0.023 31.851 31.823 0.007 0.000 0.934 132 V HN 1.583 nan 8.190 nan 0.000 0.485 133 G N 3.932 112.724 108.800 -0.012 0.000 2.175 133 G HA2 -0.278 3.682 3.960 0.001 0.000 0.244 133 G HA3 -0.278 3.682 3.960 0.001 0.000 0.244 133 G C 0.230 175.116 174.900 -0.024 0.000 0.982 133 G CA 0.240 45.331 45.100 -0.016 0.000 0.641 133 G HN 0.716 nan 8.290 nan 0.000 0.527 134 M N 1.669 121.252 119.600 -0.029 0.000 2.228 134 M HA 0.587 5.068 4.480 0.001 0.000 0.351 134 M C 0.766 177.033 176.300 -0.056 0.000 1.233 134 M CA 0.294 55.571 55.300 -0.038 0.000 1.129 134 M CB 0.678 33.255 32.600 -0.039 0.000 1.604 134 M HN 0.739 nan 8.290 nan 0.000 0.457 135 A N 5.726 128.512 122.820 -0.057 0.000 2.362 135 A HA 0.566 4.887 4.320 0.001 0.000 0.276 135 A C -0.486 177.031 177.584 -0.112 0.000 1.153 135 A CA -0.548 51.444 52.037 -0.074 0.000 0.813 135 A CB -0.065 18.899 19.000 -0.060 0.000 1.081 135 A HN 0.889 nan 8.150 nan 0.000 0.507 136 V N 0.121 119.945 119.914 -0.151 0.000 3.141 136 V HA 0.954 5.075 4.120 0.001 0.000 0.312 136 V C -0.259 175.658 176.094 -0.296 0.000 1.157 136 V CA -0.597 61.563 62.300 -0.233 0.000 1.041 136 V CB 1.755 33.423 31.823 -0.259 0.000 1.071 136 V HN 0.756 nan 8.190 nan 0.000 0.441 137 T N 1.960 116.228 114.554 -0.477 0.000 2.916 137 T HA 0.634 4.984 4.350 0.001 0.000 0.298 137 T C -0.782 173.656 174.700 -0.437 0.000 1.031 137 T CA -0.535 61.252 62.100 -0.523 0.000 0.993 137 T CB 1.838 70.176 68.868 -0.883 0.000 1.045 137 T HN 0.997 nan 8.240 nan 0.000 0.454 138 R N 1.738 122.162 120.500 -0.126 0.000 2.637 138 R HA 0.701 5.042 4.340 0.001 0.000 0.291 138 R C -0.988 175.405 176.300 0.156 0.000 0.963 138 R CA -0.885 55.259 56.100 0.074 0.000 0.901 138 R CB 1.528 31.955 30.300 0.212 0.000 1.160 138 R HN 0.611 nan 8.270 nan 0.000 0.457 139 R N 2.053 122.664 120.500 0.185 0.000 2.561 139 R HA 0.543 4.884 4.340 0.001 0.000 0.297 139 R C -1.370 174.980 176.300 0.083 0.000 0.969 139 R CA -0.544 55.640 56.100 0.141 0.000 0.879 139 R CB 2.094 32.473 30.300 0.132 0.000 1.178 139 R HN 0.822 nan 8.270 nan 0.000 0.445 140 G N -0.008 108.838 108.800 0.076 0.000 2.672 140 G HA2 0.213 4.174 3.960 0.001 0.000 0.292 140 G HA3 0.213 4.174 3.960 0.001 0.000 0.292 140 G C 0.306 175.218 174.900 0.019 0.000 1.375 140 G CA -0.384 44.737 45.100 0.036 0.000 0.890 140 G HN 0.604 nan 8.290 nan 0.000 0.476 141 S N -0.783 114.910 115.700 -0.013 0.000 2.481 141 S HA -0.047 4.424 4.470 0.001 0.000 0.231 141 S C 1.689 176.290 174.600 0.002 0.000 0.996 141 S CA 1.951 60.140 58.200 -0.019 0.000 0.942 141 S CB -0.049 63.113 63.200 -0.064 0.000 0.768 141 S HN 0.431 nan 8.310 nan 0.000 0.520 142 T N 1.923 116.483 114.554 0.010 0.000 2.988 142 T HA 0.141 4.491 4.350 0.001 0.000 0.240 142 T C 1.179 175.906 174.700 0.045 0.000 1.014 142 T CA 1.156 63.268 62.100 0.020 0.000 1.155 142 T CB -0.271 68.601 68.868 0.007 0.000 0.872 142 T HN 0.770 nan 8.240 nan 0.000 0.440 157 T N 1.709 116.276 114.554 0.022 0.000 2.767 157 T HA 0.699 5.049 4.350 0.001 0.000 0.284 157 T C -0.952 173.619 174.700 -0.214 0.000 0.973 157 T CA -0.154 61.945 62.100 -0.001 0.000 0.996 157 T CB 0.634 69.500 68.868 -0.004 0.000 0.927 157 T HN 0.438 nan 8.240 nan 0.000 0.456 158 H N 0.896 119.973 119.070 0.011 0.000 2.851 158 H HA 0.541 5.097 4.556 0.001 0.000 0.372 158 H C -0.585 174.718 175.328 -0.041 0.000 1.158 158 H CA -0.678 55.368 56.048 -0.004 0.000 1.159 158 H CB 2.309 32.080 29.762 0.015 0.000 1.757 158 H HN 0.487 nan 8.280 nan 0.000 0.546 159 S N 0.150 115.878 115.700 0.047 0.000 2.689 159 S HA 0.835 5.306 4.470 0.001 0.000 0.306 159 S C 0.293 174.885 174.600 -0.014 0.000 1.104 159 S CA -0.193 57.988 58.200 -0.032 0.000 0.973 159 S CB 2.432 65.591 63.200 -0.070 0.000 1.121 159 S HN 0.925 nan 8.310 nan 0.000 0.523 160 G N 0.390 109.159 108.800 -0.053 0.000 2.393 160 G HA2 0.530 4.491 3.960 0.001 0.000 0.264 160 G HA3 0.530 4.491 3.960 0.001 0.000 0.264 160 G C -1.691 173.172 174.900 -0.062 0.000 1.221 160 G CA -0.512 44.564 45.100 -0.039 0.000 0.912 160 G HN 0.713 nan 8.290 nan 0.000 0.483 161 S N -1.412 114.257 115.700 -0.052 0.000 2.599 161 S HA 0.666 5.136 4.470 0.001 0.000 0.287 161 S C -0.536 174.031 174.600 -0.055 0.000 1.105 161 S CA -0.537 57.629 58.200 -0.056 0.000 0.899 161 S CB 1.976 65.153 63.200 -0.038 0.000 1.100 161 S HN 0.795 nan 8.310 nan 0.000 0.482 162 V N 2.666 122.546 119.914 -0.055 0.000 2.508 162 V HA 0.241 4.362 4.120 0.001 0.000 0.281 162 V C 1.417 177.499 176.094 -0.021 0.000 1.041 162 V CA 0.320 62.597 62.300 -0.039 0.000 1.016 162 V CB 0.714 32.517 31.823 -0.033 0.000 0.984 162 V HN 1.181 nan 8.190 nan 0.000 0.478 163 T N 0.860 115.405 114.554 -0.016 0.000 3.010 163 T HA 0.656 5.007 4.350 0.001 0.000 0.257 163 T C 0.272 174.978 174.700 0.009 0.000 1.020 163 T CA 0.441 62.535 62.100 -0.010 0.000 0.938 163 T CB 0.507 69.361 68.868 -0.022 0.000 1.049 163 T HN 1.149 nan 8.240 nan 0.000 0.522 164 A N 0.403 123.238 122.820 0.025 0.000 2.583 164 A HA 0.674 4.994 4.320 0.001 0.000 0.292 164 A C -1.932 175.697 177.584 0.076 0.000 1.045 164 A CA -1.012 51.055 52.037 0.050 0.000 0.672 164 A CB 0.531 19.570 19.000 0.065 0.000 1.283 164 A HN 0.293 nan 8.150 nan 0.000 0.419 165 L N 0.792 122.063 121.223 0.079 0.000 2.279 165 L HA 0.602 4.943 4.340 0.001 0.000 0.262 165 L C 1.132 178.064 176.870 0.103 0.000 1.019 165 L CA -0.767 54.129 54.840 0.093 0.000 0.823 165 L CB 1.535 43.635 42.059 0.068 0.000 1.358 165 L HN 1.031 nan 8.230 nan 0.000 0.432 166 N N 0.566 119.333 118.700 0.112 0.000 2.727 166 N HA -0.188 4.553 4.740 0.001 0.000 0.249 166 N C -0.407 175.171 175.510 0.114 0.000 1.048 166 N CA 0.264 53.378 53.050 0.107 0.000 0.714 166 N CB -0.055 38.480 38.487 0.079 0.000 0.959 166 N HN 0.749 nan 8.380 nan 0.000 0.544 167 A N 0.398 123.304 122.820 0.142 0.000 2.340 167 A HA 0.485 4.805 4.320 0.001 0.000 0.268 167 A C 0.379 177.969 177.584 0.010 0.000 1.100 167 A CA 0.202 52.312 52.037 0.121 0.000 0.803 167 A CB 0.838 20.004 19.000 0.275 0.000 1.043 167 A HN 0.304 nan 8.150 nan 0.000 0.488 168 T N 1.736 116.250 114.554 -0.066 0.000 2.795 168 T HA 0.511 4.861 4.350 0.001 0.000 0.282 168 T C -0.467 173.979 174.700 -0.423 0.000 0.980 168 T CA -0.182 61.799 62.100 -0.197 0.000 1.012 168 T CB 0.875 69.696 68.868 -0.078 0.000 0.936 168 T HN 0.436 nan 8.240 nan 0.000 0.457 169 V N 4.300 123.844 119.914 -0.616 0.000 2.444 169 V HA 0.450 4.570 4.120 0.001 0.000 0.294 169 V C -0.138 175.478 176.094 -0.796 0.000 1.022 169 V CA -1.080 60.708 62.300 -0.854 0.000 0.850 169 V CB 1.671 32.786 31.823 -1.179 0.000 0.992 169 V HN 0.749 nan 8.190 nan 0.000 0.426 170 N N 3.119 121.450 118.700 -0.614 0.000 2.485 170 N HA 0.303 5.044 4.740 0.001 0.000 0.243 170 N C -0.123 175.174 175.510 -0.356 0.000 0.987 170 N CA -0.379 52.413 53.050 -0.429 0.000 0.940 170 N CB 0.767 39.100 38.487 -0.256 0.000 1.122 170 N HN 0.540 nan 8.380 nan 0.000 0.509 171 Y N 2.218 122.436 120.300 -0.137 0.000 2.529 171 Y HA 0.294 4.845 4.550 0.002 0.000 0.290 171 Y C 1.693 177.559 175.900 -0.056 0.000 1.177 171 Y CA 0.465 58.518 58.100 -0.078 0.000 1.305 171 Y CB -0.352 38.096 38.460 -0.020 0.000 1.047 171 Y HN 0.697 nan 8.280 nan 0.000 0.522 172 G N -0.875 107.949 108.800 0.040 0.000 2.746 172 G HA2 0.172 4.132 3.960 0.001 0.000 0.685 172 G HA3 0.172 4.132 3.960 0.001 0.000 0.685 172 G C 0.626 175.539 174.900 0.022 0.000 1.350 172 G CA -0.399 44.712 45.100 0.018 0.000 0.837 172 G HN 0.963 nan 8.290 nan 0.000 0.564 173 G N -1.053 107.752 108.800 0.008 0.000 2.258 173 G HA2 0.336 4.297 3.960 0.001 0.000 0.274 173 G HA3 0.336 4.297 3.960 0.001 0.000 0.274 173 G C 2.028 176.925 174.900 -0.006 0.000 1.021 173 G CA 1.174 46.278 45.100 0.007 0.000 0.798 173 G HN 3.152 nan 8.290 nan 0.000 0.507 174 G N -1.309 107.477 108.800 -0.024 0.000 2.176 174 G HA2 -0.232 3.728 3.960 0.001 0.000 0.253 174 G HA3 -0.232 3.728 3.960 0.001 0.000 0.253 174 G C 0.047 174.896 174.900 -0.085 0.000 0.979 174 G CA 0.521 45.595 45.100 -0.044 0.000 0.641 174 G HN 0.798 nan 8.290 nan 0.000 0.530 175 D N 1.281 121.635 120.400 -0.076 0.000 2.517 175 D HA 0.441 5.081 4.640 0.001 0.000 0.220 175 D C 0.368 176.561 176.300 -0.177 0.000 1.158 175 D CA 0.169 54.078 54.000 -0.151 0.000 0.992 175 D CB 1.019 41.821 40.800 0.004 0.000 1.058 175 D HN 0.218 nan 8.370 nan 0.000 0.516 176 V N 1.761 121.506 119.914 -0.282 0.000 2.435 176 V HA 0.413 4.534 4.120 0.001 0.000 0.290 176 V C 0.501 176.235 176.094 -0.601 0.000 1.030 176 V CA -0.947 61.084 62.300 -0.448 0.000 0.881 176 V CB 1.848 33.394 31.823 -0.461 0.000 0.983 176 V HN 0.237 nan 8.190 nan 0.000 0.445 177 V N 2.499 122.031 119.914 -0.637 0.000 2.628 177 V HA 0.756 4.876 4.120 0.001 0.000 0.306 177 V C -1.278 174.456 176.094 -0.600 0.000 1.045 177 V CA -0.694 61.333 62.300 -0.455 0.000 0.905 177 V CB 1.538 33.305 31.823 -0.094 0.000 0.997 177 V HN 0.665 nan 8.190 nan 0.000 0.436 178 Y N 1.436 121.708 120.300 -0.047 0.000 2.598 178 Y HA 0.784 5.334 4.550 0.001 0.000 0.340 178 Y C 1.235 177.147 175.900 0.020 0.000 1.038 178 Y CA -0.118 57.963 58.100 -0.032 0.000 1.100 178 Y CB 2.034 40.476 38.460 -0.031 0.000 1.281 178 Y HN 1.173 nan 8.280 nan 0.000 0.488 179 G N 1.155 110.075 108.800 0.200 0.000 2.198 179 G HA2 -0.227 3.733 3.960 0.001 0.000 0.260 179 G HA3 -0.227 3.733 3.960 0.001 0.000 0.260 179 G C -0.273 174.723 174.900 0.160 0.000 1.025 179 G CA -0.264 44.929 45.100 0.156 0.000 0.769 179 G HN 0.264 nan 8.290 nan 0.000 0.507 180 M N -0.269 119.429 119.600 0.163 0.000 2.255 180 M HA 0.477 4.958 4.480 0.001 0.000 0.336 180 M C 1.014 177.478 176.300 0.274 0.000 1.135 180 M CA -0.893 54.545 55.300 0.231 0.000 1.145 180 M CB 0.661 33.401 32.600 0.233 0.000 1.473 180 M HN 0.090 nan 8.290 nan 0.000 0.462 181 I N 1.901 122.655 120.570 0.306 0.000 2.371 181 I HA 0.283 4.454 4.170 0.001 0.000 0.290 181 I C 0.619 176.911 176.117 0.291 0.000 1.028 181 I CA -0.260 61.194 61.300 0.257 0.000 1.345 181 I CB 0.619 38.755 38.000 0.226 0.000 1.407 181 I HN 0.553 nan 8.210 nan 0.000 0.501 182 R N 5.033 125.627 120.500 0.156 0.000 2.407 182 R HA 0.626 4.966 4.340 0.001 0.000 0.303 182 R C -0.568 175.698 176.300 -0.058 0.000 0.981 182 R CA -0.243 55.808 56.100 -0.082 0.000 0.905 182 R CB 1.459 31.718 30.300 -0.068 0.000 1.099 182 R HN 0.833 nan 8.270 nan 0.000 0.459 183 T N 0.202 114.695 114.554 -0.102 0.000 2.812 183 T HA 0.398 4.749 4.350 0.001 0.000 0.294 183 T C -0.678 173.983 174.700 -0.064 0.000 1.159 183 T CA -1.090 60.992 62.100 -0.030 0.000 1.008 183 T CB 1.438 70.341 68.868 0.059 0.000 1.289 183 T HN 0.699 nan 8.240 nan 0.000 0.514 191 c N 2.513 121.102 118.600 -0.019 0.000 2.574 191 c HA 0.765 5.335 4.570 0.001 0.000 0.335 191 c C -2.299 171.741 174.090 -0.084 0.000 1.493 191 c CA -1.648 54.632 56.329 -0.082 0.000 2.217 191 c CB 0.155 42.566 42.510 -0.166 0.000 2.056 191 c HN 0.678 nan 8.230 nan 0.000 0.607 192 P HA 0.415 nan 4.420 nan 0.000 0.276 192 P C 0.810 178.102 177.300 -0.014 0.000 1.243 192 P CA 2.028 65.117 63.100 -0.019 0.000 0.768 192 P CB 0.626 32.316 31.700 -0.017 0.000 0.856 193 G N 3.335 112.127 108.800 -0.014 0.000 2.278 193 G HA2 -0.194 3.766 3.960 0.001 0.000 0.210 193 G HA3 -0.194 3.766 3.960 0.001 0.000 0.210 193 G C 0.851 175.734 174.900 -0.028 0.000 1.000 193 G CA -0.175 44.908 45.100 -0.027 0.000 0.635 193 G HN 0.436 nan 8.290 nan 0.000 0.495 194 D N 1.184 121.575 120.400 -0.015 0.000 2.323 194 D HA 0.206 4.847 4.640 0.001 0.000 0.209 194 D C 1.433 177.729 176.300 -0.006 0.000 0.973 194 D CA 0.743 54.739 54.000 -0.007 0.000 0.874 194 D CB 0.067 40.868 40.800 0.002 0.000 0.930 194 D HN 0.336 nan 8.370 nan 0.000 0.521 195 S N -0.653 115.050 115.700 0.005 0.000 2.573 195 S HA 0.243 4.713 4.470 0.001 0.000 0.297 195 S C 1.560 176.134 174.600 -0.044 0.000 1.280 195 S CA 0.944 59.160 58.200 0.026 0.000 1.061 195 S CB 0.675 63.959 63.200 0.139 0.000 0.812 195 S HN 0.492 nan 8.310 nan 0.000 0.500 196 G N 2.545 111.321 108.800 -0.040 0.000 2.267 196 G HA2 -0.214 3.747 3.960 0.001 0.000 0.257 196 G HA3 -0.214 3.747 3.960 0.001 0.000 0.257 196 G C 0.476 175.357 174.900 -0.031 0.000 0.998 196 G CA 0.075 45.144 45.100 -0.051 0.000 0.620 196 G HN 1.164 nan 8.290 nan 0.000 0.529 197 G N 1.189 109.977 108.800 -0.019 0.000 2.614 197 G HA2 0.507 4.468 3.960 0.001 0.000 0.239 197 G HA3 0.507 4.468 3.960 0.001 0.000 0.239 197 G C -1.580 173.309 174.900 -0.018 0.000 1.240 197 G CA 0.038 45.111 45.100 -0.044 0.000 0.842 197 G HN 0.393 nan 8.290 nan 0.000 0.584 198 P HA 0.237 nan 4.420 nan 0.000 0.278 198 P C -0.870 176.506 177.300 0.127 0.000 1.238 198 P CA -0.487 62.445 63.100 -0.281 0.000 0.794 198 P CB 1.724 32.913 31.700 -0.851 0.000 0.955 199 L N 5.195 126.555 121.223 0.228 0.000 2.325 199 L HA 0.507 4.848 4.340 0.001 0.000 0.281 199 L C -0.889 176.129 176.870 0.247 0.000 1.004 199 L CA -0.747 54.106 54.840 0.021 0.000 0.823 199 L CB 0.596 42.372 42.059 -0.470 0.000 1.236 199 L HN 0.375 nan 8.230 nan 0.000 0.415 200 Y N 1.764 122.086 120.300 0.036 0.000 2.669 200 Y HA 0.843 5.393 4.550 0.001 0.000 0.335 200 Y C -0.820 175.082 175.900 0.003 0.000 1.116 200 Y CA -1.469 56.678 58.100 0.079 0.000 1.081 200 Y CB 1.723 40.277 38.460 0.157 0.000 1.297 200 Y HN 0.439 nan 8.280 nan 0.000 0.484 201 S N 1.563 117.338 115.700 0.125 0.000 2.673 201 S HA 0.613 5.084 4.470 0.001 0.000 0.256 201 S C -0.246 174.415 174.600 0.100 0.000 1.141 201 S CA 0.181 58.381 58.200 -0.000 0.000 1.109 201 S CB -0.319 62.862 63.200 -0.033 0.000 1.101 201 S HN 2.079 nan 8.310 nan 0.000 0.471 208 R N 1.550 122.101 120.500 0.085 0.000 2.294 208 R HA 0.814 5.154 4.340 0.001 0.000 0.319 208 R C 0.019 176.355 176.300 0.061 0.000 0.984 208 R CA -0.429 55.693 56.100 0.036 0.000 0.861 208 R CB 1.492 31.805 30.300 0.021 0.000 1.104 208 R HN 0.386 nan 8.270 nan 0.000 0.451 209 A N 4.190 126.958 122.820 -0.087 0.000 2.409 209 A HA 0.237 4.558 4.320 0.001 0.000 0.267 209 A C 0.755 178.270 177.584 -0.115 0.000 1.127 209 A CA -0.346 51.548 52.037 -0.237 0.000 0.795 209 A CB 0.161 18.553 19.000 -1.014 0.000 1.061 209 A HN 0.702 nan 8.150 nan 0.000 0.502 210 I N 1.442 122.050 120.570 0.064 0.000 3.565 210 I HA 0.271 4.442 4.170 0.001 0.000 0.287 210 I C 1.203 177.379 176.117 0.099 0.000 1.193 210 I CA 1.283 62.608 61.300 0.042 0.000 1.402 210 I CB -0.852 37.153 38.000 0.009 0.000 1.284 210 I HN 0.705 nan 8.210 nan 0.000 0.454 211 G N 1.149 110.089 108.800 0.234 0.000 2.606 211 G HA2 0.650 4.611 3.960 0.001 0.000 0.300 211 G HA3 0.650 4.611 3.960 0.001 0.000 0.300 211 G C -1.872 173.309 174.900 0.469 0.000 1.360 211 G CA -0.506 44.780 45.100 0.310 0.000 0.783 211 G HN -0.038 nan 8.290 nan 0.000 0.484 212 L N 0.707 122.212 121.223 0.469 0.000 2.362 212 L HA 0.454 4.795 4.340 0.001 0.000 0.275 212 L C 0.176 177.294 176.870 0.413 0.000 0.998 212 L CA -0.841 54.237 54.840 0.398 0.000 0.820 212 L CB 2.311 44.551 42.059 0.301 0.000 1.270 212 L HN 0.472 nan 8.230 nan 0.000 0.415 213 T N 0.583 115.318 114.554 0.301 0.000 2.829 213 T HA 0.000 4.351 4.350 0.001 0.000 0.293 213 T C 0.851 175.545 174.700 -0.011 0.000 0.970 213 T CA 0.263 62.331 62.100 -0.054 0.000 1.168 213 T CB 1.239 70.090 68.868 -0.027 0.000 0.911 213 T HN 0.771 nan 8.240 nan 0.000 0.535 214 S N 2.229 117.895 115.700 -0.056 0.000 2.620 214 S HA 0.582 5.053 4.470 0.001 0.000 0.234 214 S C 0.869 175.521 174.600 0.087 0.000 1.064 214 S CA 0.645 58.942 58.200 0.162 0.000 0.920 214 S CB 0.073 63.439 63.200 0.276 0.000 0.826 214 S HN 1.070 nan 8.310 nan 0.000 0.557 215 G N -1.507 107.348 108.800 0.092 0.000 2.340 215 G HA2 0.529 4.489 3.960 0.001 0.000 0.299 215 G HA3 0.529 4.489 3.960 0.001 0.000 0.299 215 G C -0.250 174.795 174.900 0.240 0.000 1.291 215 G CA 0.034 45.204 45.100 0.117 0.000 0.841 215 G HN 1.227 nan 8.290 nan 0.000 0.500 216 G N -1.348 107.607 108.800 0.259 0.000 2.455 216 G HA2 0.752 4.713 3.960 0.001 0.000 0.223 216 G HA3 0.752 4.713 3.960 0.001 0.000 0.223 216 G C -0.430 174.568 174.900 0.163 0.000 1.226 216 G CA 1.031 46.304 45.100 0.289 0.000 0.948 216 G HN 2.318 nan 8.290 nan 0.000 0.478 217 S N -1.512 114.248 115.700 0.101 0.000 2.638 217 S HA 0.968 5.439 4.470 0.001 0.000 0.274 217 S C 0.450 175.063 174.600 0.022 0.000 1.157 217 S CA 0.549 58.785 58.200 0.061 0.000 0.826 217 S CB 1.457 64.701 63.200 0.074 0.000 1.139 217 S HN 2.935 nan 8.310 nan 0.000 0.474 218 G N 1.191 109.998 108.800 0.012 0.000 2.615 218 G HA2 0.161 4.122 3.960 0.001 0.000 0.218 218 G HA3 0.161 4.122 3.960 0.001 0.000 0.218 218 G C -0.821 174.069 174.900 -0.017 0.000 1.339 218 G CA 0.155 45.253 45.100 -0.003 0.000 0.884 218 G HN 2.099 nan 8.290 nan 0.000 0.559 219 N N -3.426 115.257 118.700 -0.028 0.000 3.106 219 N HA 0.520 5.260 4.740 0.001 0.000 0.253 219 N C 0.570 176.041 175.510 -0.065 0.000 1.506 219 N CA 0.041 53.064 53.050 -0.045 0.000 0.876 219 N CB 0.805 39.274 38.487 -0.030 0.000 1.452 219 N HN 0.796 nan 8.380 nan 0.000 0.542 220 c N -0.978 117.563 118.600 -0.098 0.000 2.481 220 c HA 0.121 4.692 4.570 0.001 0.000 0.275 220 c C 2.546 176.611 174.090 -0.043 0.000 1.419 220 c CA 1.002 57.250 56.329 -0.136 0.000 1.773 220 c CB -1.332 41.008 42.510 -0.282 0.000 1.862 220 c HN 0.819 nan 8.230 nan 0.000 0.530 221 S N 0.580 116.267 115.700 -0.021 0.000 2.362 221 S HA -0.074 4.396 4.470 0.001 0.000 0.221 221 S C 1.994 176.595 174.600 0.002 0.000 1.032 221 S CA 1.794 59.995 58.200 0.002 0.000 0.973 221 S CB -0.092 63.110 63.200 0.004 0.000 0.849 221 S HN 0.609 nan 8.310 nan 0.000 0.465 222 S N 0.191 115.888 115.700 -0.005 0.000 2.501 222 S HA 0.485 4.955 4.470 0.001 0.000 0.220 222 S C 0.787 175.384 174.600 -0.005 0.000 0.997 222 S CA 0.403 58.601 58.200 -0.003 0.000 0.919 222 S CB 0.250 63.449 63.200 -0.003 0.000 0.778 222 S HN 1.006 nan 8.310 nan 0.000 0.523 223 G N -0.338 108.454 108.800 -0.014 0.000 2.587 223 G HA2 0.391 4.351 3.960 0.001 0.000 0.686 223 G HA3 0.391 4.351 3.960 0.001 0.000 0.686 223 G C -0.440 174.447 174.900 -0.022 0.000 1.236 223 G CA -0.710 44.380 45.100 -0.016 0.000 0.820 223 G HN 0.749 nan 8.290 nan 0.000 0.645 224 G N -1.341 107.443 108.800 -0.027 0.000 2.619 224 G HA2 0.901 4.862 3.960 0.001 0.000 0.305 224 G HA3 0.901 4.862 3.960 0.001 0.000 0.305 224 G C -0.986 173.889 174.900 -0.042 0.000 1.330 224 G CA 0.560 45.643 45.100 -0.028 0.000 0.789 224 G HN 1.311 nan 8.290 nan 0.000 0.487 225 T N 0.768 115.288 114.554 -0.057 0.000 2.841 225 T HA 0.699 5.049 4.350 0.001 0.000 0.285 225 T C -0.687 173.900 174.700 -0.188 0.000 0.991 225 T CA -0.225 61.790 62.100 -0.141 0.000 0.966 225 T CB 1.658 70.432 68.868 -0.156 0.000 0.962 225 T HN 0.536 nan 8.240 nan 0.000 0.438 226 T N 3.127 117.535 114.554 -0.242 0.000 2.876 226 T HA 0.650 5.000 4.350 0.001 0.000 0.289 226 T C -0.964 173.504 174.700 -0.387 0.000 1.014 226 T CA -0.503 61.448 62.100 -0.248 0.000 0.986 226 T CB 0.710 69.467 68.868 -0.185 0.000 1.021 226 T HN 0.331 nan 8.240 nan 0.000 0.458 227 F N 2.045 121.886 119.950 -0.181 0.000 2.443 227 F HA 0.722 5.249 4.527 0.001 0.000 0.335 227 F C -0.410 175.243 175.800 -0.246 0.000 1.104 227 F CA -0.974 56.999 58.000 -0.045 0.000 1.013 227 F CB 1.122 40.123 39.000 0.002 0.000 1.136 227 F HN 0.431 nan 8.300 nan 0.000 0.470 228 F N 0.507 120.618 119.950 0.269 0.000 2.563 228 F HA 0.430 4.958 4.527 0.001 0.000 0.316 228 F C -0.245 175.691 175.800 0.226 0.000 1.076 228 F CA -1.172 56.960 58.000 0.220 0.000 0.921 228 F CB 1.797 40.892 39.000 0.158 0.000 1.209 228 F HN 0.278 nan 8.300 nan 0.000 0.462 229 Q N 4.049 124.089 119.800 0.400 0.000 2.279 229 Q HA 0.414 4.754 4.340 0.001 0.000 0.256 229 Q C -2.751 173.428 176.000 0.298 0.000 0.937 229 Q CA -1.972 54.032 55.803 0.334 0.000 0.933 229 Q CB 1.341 30.289 28.738 0.350 0.000 1.189 229 Q HN 0.137 nan 8.270 nan 0.000 0.417 230 P HA -0.096 nan 4.420 nan 0.000 0.263 230 P C 0.155 177.522 177.300 0.111 0.000 1.195 230 P CA 0.091 63.282 63.100 0.152 0.000 0.762 230 P CB 0.975 32.742 31.700 0.111 0.000 0.799 231 V N 3.891 123.857 119.914 0.086 0.000 2.626 231 V HA -0.200 3.920 4.120 0.001 0.000 0.252 231 V C 1.991 178.039 176.094 -0.075 0.000 1.067 231 V CA 2.828 65.142 62.300 0.023 0.000 1.081 231 V CB -1.273 30.538 31.823 -0.020 0.000 0.686 231 V HN 0.692 nan 8.190 nan 0.000 0.468 232 T N -2.245 112.270 114.554 -0.064 0.000 2.759 232 T HA -0.207 4.144 4.350 0.001 0.000 0.269 232 T C 1.711 176.338 174.700 -0.121 0.000 1.042 232 T CA 1.472 63.520 62.100 -0.086 0.000 1.140 232 T CB -0.458 68.377 68.868 -0.054 0.000 0.864 232 T HN 0.497 nan 8.240 nan 0.000 0.455 233 E N 2.372 122.506 120.200 -0.110 0.000 2.110 233 E HA 0.058 4.409 4.350 0.001 0.000 0.193 233 E C 2.154 178.500 176.600 -0.423 0.000 0.988 233 E CA 1.156 57.462 56.400 -0.157 0.000 0.804 233 E CB -0.811 28.874 29.700 -0.024 0.000 0.745 233 E HN 0.741 nan 8.360 nan 0.000 0.458 234 A N 0.894 123.377 122.820 -0.561 0.000 2.223 234 A HA 0.073 4.394 4.320 0.001 0.000 0.222 234 A C 1.623 178.897 177.584 -0.517 0.000 1.317 234 A CA 0.894 52.366 52.037 -0.942 0.000 0.985 234 A CB -0.667 17.953 19.000 -0.634 0.000 0.858 234 A HN 0.110 nan 8.150 nan 0.000 0.496 235 S N -1.146 114.438 115.700 -0.194 0.000 2.900 235 S HA -0.454 4.017 4.470 0.001 0.000 0.376 235 S C 2.000 176.484 174.600 -0.193 0.000 1.612 235 S CA 2.633 60.740 58.200 -0.155 0.000 1.119 235 S CB -1.091 62.031 63.200 -0.130 0.000 1.105 235 S HN 1.525 nan 8.310 nan 0.000 0.482 236 A N -1.009 121.603 122.820 -0.347 0.000 1.940 236 A HA -0.040 4.281 4.320 0.001 0.000 0.219 236 A C 1.628 179.003 177.584 -0.348 0.000 1.176 236 A CA 2.010 53.798 52.037 -0.415 0.000 0.631 236 A CB -0.582 18.010 19.000 -0.681 0.000 0.814 236 A HN 0.761 nan 8.150 nan 0.000 0.446 237 Y N -1.152 119.061 120.300 -0.145 0.000 2.458 237 Y HA 0.389 4.940 4.550 0.002 0.000 0.256 237 Y C 1.742 177.550 175.900 -0.153 0.000 1.159 237 Y CA -0.556 57.445 58.100 -0.166 0.000 1.261 237 Y CB -0.490 37.819 38.460 -0.253 0.000 1.119 237 Y HN 0.401 nan 8.280 nan 0.000 0.524 238 G N 1.182 109.983 108.800 0.002 0.000 2.273 238 G HA2 -0.199 3.762 3.960 0.001 0.000 0.280 238 G HA3 -0.199 3.762 3.960 0.001 0.000 0.280 238 G C 0.066 174.962 174.900 -0.007 0.000 1.047 238 G CA 0.447 45.541 45.100 -0.010 0.000 0.869 238 G HN 0.435 nan 8.290 nan 0.000 0.502 239 V N -3.190 116.719 119.914 -0.009 0.000 3.166 239 V HA 1.024 5.144 4.120 0.001 0.000 0.317 239 V C 0.241 176.342 176.094 0.012 0.000 1.136 239 V CA -0.099 62.204 62.300 0.006 0.000 1.035 239 V CB 2.015 33.838 31.823 0.000 0.000 1.110 239 V HN 1.599 nan 8.190 nan 0.000 0.450 240 S N -0.057 115.670 115.700 0.045 0.000 2.588 240 S HA 0.799 5.270 4.470 0.001 0.000 0.275 240 S C -0.417 174.246 174.600 0.105 0.000 1.130 240 S CA -0.225 57.999 58.200 0.040 0.000 0.855 240 S CB 1.227 64.443 63.200 0.026 0.000 1.116 240 S HN 2.174 nan 8.310 nan 0.000 0.472 241 V N 0.220 120.158 119.914 0.041 0.000 3.133 241 V HA 0.811 4.931 4.120 0.001 0.000 0.305 241 V C -0.375 175.806 176.094 0.144 0.000 1.084 241 V CA -0.334 61.985 62.300 0.032 0.000 1.089 241 V CB -0.301 31.449 31.823 -0.121 0.000 1.073 241 V HN 1.334 nan 8.190 nan 0.000 0.477 242 Y N 0.000 120.329 120.300 0.048 0.000 2.660 242 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 242 Y CA 0.000 58.132 58.100 0.053 0.000 1.940 242 Y CB 0.000 38.507 38.460 0.078 0.000 1.050 242 Y HN 0.000 nan 8.280 nan 0.000 0.758