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 2vq5_1_A DATA FIRST_RESID 19 DATA SEQUENCE SQKLILTGRX XXXXXGIINQ VSTVTKVIHH ELEVAASADD IWTVYSWPGL DATA SEQUENCE AKHLPDLLPG AFEKLEIIGD GGVGTILDXT FVPGEFPHEY KEKFILVDNE DATA SEQUENCE HRLKKVQXIE GGYLDLGVTY YXDTIHVVPT GKDSCVIKSS TEYHVKPEFV DATA SEQUENCE KIVEPLITTG PLAAXADAIS KLVLEHKSK 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 19 S HA 0.000 nan 4.470 nan 0.000 0.327 19 S C 0.000 174.597 174.600 -0.005 0.000 1.055 19 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 19 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 20 Q N 0.822 120.620 119.800 -0.005 0.000 2.300 20 Q HA 0.267 4.611 4.340 0.007 0.000 0.280 20 Q C -0.640 175.357 176.000 -0.005 0.000 1.033 20 Q CA 0.420 56.220 55.803 -0.005 0.000 0.903 20 Q CB 0.426 29.161 28.738 -0.004 0.000 1.195 20 Q HN 0.383 nan 8.270 nan 0.000 0.386 21 K N 2.860 123.257 120.400 -0.005 0.000 2.394 21 K HA 0.421 4.745 4.320 0.007 0.000 0.260 21 K C -1.164 175.432 176.600 -0.005 0.000 0.967 21 K CA -0.701 55.583 56.287 -0.005 0.000 0.855 21 K CB 1.221 33.717 32.500 -0.006 0.000 1.101 21 K HN 0.327 nan 8.250 nan 0.000 0.433 22 L N 4.822 126.043 121.223 -0.004 0.000 2.356 22 L HA 0.538 4.883 4.340 0.007 0.000 0.277 22 L C -1.337 175.531 176.870 -0.004 0.000 0.996 22 L CA -0.451 54.386 54.840 -0.004 0.000 0.822 22 L CB 1.126 43.183 42.059 -0.003 0.000 1.256 22 L HN 0.550 nan 8.230 nan 0.000 0.413 23 I N 6.201 126.768 120.570 -0.004 0.000 2.362 23 I HA 0.380 4.554 4.170 0.007 0.000 0.289 23 I C -0.899 175.216 176.117 -0.003 0.000 0.994 23 I CA -0.497 60.801 61.300 -0.004 0.000 1.158 23 I CB 1.521 39.517 38.000 -0.005 0.000 1.315 23 I HN 0.449 nan 8.210 nan 0.000 0.451 24 L N 6.296 127.518 121.223 -0.002 0.000 2.294 24 L HA 0.495 4.840 4.340 0.007 0.000 0.283 24 L C -0.455 176.414 176.870 -0.000 0.000 1.015 24 L CA -0.294 54.545 54.840 -0.001 0.000 0.831 24 L CB 1.467 43.526 42.059 -0.000 0.000 1.217 24 L HN 0.533 nan 8.230 nan 0.000 0.420 25 T N 2.014 116.568 114.554 -0.001 0.000 2.842 25 T HA 0.429 4.783 4.350 0.007 0.000 0.308 25 T C 0.630 175.330 174.700 0.000 0.000 1.041 25 T CA -0.528 61.572 62.100 -0.000 0.000 0.964 25 T CB 1.536 70.402 68.868 -0.002 0.000 0.972 25 T HN 0.709 nan 8.240 nan 0.000 0.460 26 G N 2.581 111.382 108.800 0.002 0.000 2.570 26 G HA2 0.579 4.543 3.960 0.007 0.000 0.276 26 G HA3 0.579 4.543 3.960 0.007 0.000 0.276 26 G C -0.101 174.800 174.900 0.002 0.000 1.346 26 G CA -0.466 44.635 45.100 0.002 0.000 1.034 26 G HN 0.605 nan 8.290 nan 0.000 0.512 35 I N 1.869 122.452 120.570 0.021 0.000 2.614 35 I HA 0.052 4.226 4.170 0.007 0.000 0.258 35 I C 1.747 177.875 176.117 0.018 0.000 1.189 35 I CA 0.956 62.267 61.300 0.020 0.000 1.462 35 I CB 0.138 38.147 38.000 0.016 0.000 1.092 35 I HN 0.586 nan 8.210 nan 0.000 0.442 36 I N -0.262 120.319 120.570 0.018 0.000 3.172 36 I HA -0.084 4.091 4.170 0.007 0.000 0.278 36 I C 1.760 177.890 176.117 0.023 0.000 1.174 36 I CA 0.372 61.681 61.300 0.016 0.000 1.445 36 I CB -0.240 37.767 38.000 0.012 0.000 1.175 36 I HN 0.123 nan 8.210 nan 0.000 0.447 37 N N 1.458 120.176 118.700 0.029 0.000 2.137 37 N HA -0.264 4.480 4.740 0.007 0.000 0.190 37 N C 1.751 177.289 175.510 0.046 0.000 1.017 37 N CA 1.515 54.588 53.050 0.039 0.000 0.859 37 N CB -0.271 38.242 38.487 0.043 0.000 1.002 37 N HN 0.513 nan 8.380 nan 0.000 0.428 38 Q N 0.143 119.968 119.800 0.042 0.000 2.369 38 Q HA -0.008 4.336 4.340 0.007 0.000 0.206 38 Q C 1.103 177.135 176.000 0.054 0.000 0.963 38 Q CA 1.241 57.073 55.803 0.049 0.000 0.894 38 Q CB 0.045 28.810 28.738 0.046 0.000 0.965 38 Q HN 0.440 nan 8.270 nan 0.000 0.475 39 V N -2.926 117.010 119.914 0.037 0.000 3.483 39 V HA 0.289 4.413 4.120 0.007 0.000 0.301 39 V C 0.578 176.678 176.094 0.010 0.000 1.389 39 V CA -0.460 61.854 62.300 0.023 0.000 1.101 39 V CB 0.735 32.559 31.823 0.003 0.000 0.971 39 V HN 0.047 nan 8.190 nan 0.000 0.434 40 S N 3.117 118.834 115.700 0.027 0.000 4.139 40 S HA 0.389 4.863 4.470 0.007 0.000 0.215 40 S C 0.676 175.299 174.600 0.040 0.000 1.390 40 S CA 0.474 58.689 58.200 0.025 0.000 0.885 40 S CB -0.651 62.570 63.200 0.035 0.000 1.560 40 S HN 0.939 nan 8.310 nan 0.000 0.449 41 T N -1.667 112.897 114.554 0.018 0.000 2.916 41 T HA 0.702 5.056 4.350 0.007 0.000 0.292 41 T C -0.388 174.303 174.700 -0.016 0.000 1.064 41 T CA -0.826 61.295 62.100 0.035 0.000 1.011 41 T CB 1.565 70.480 68.868 0.078 0.000 1.152 41 T HN 0.081 nan 8.240 nan 0.000 0.510 42 V N 0.904 120.822 119.914 0.006 0.000 2.547 42 V HA 0.614 4.738 4.120 0.007 0.000 0.299 42 V C -0.179 175.877 176.094 -0.062 0.000 1.040 42 V CA -0.327 61.950 62.300 -0.040 0.000 0.913 42 V CB 1.848 33.661 31.823 -0.016 0.000 0.992 42 V HN 1.178 nan 8.190 nan 0.000 0.449 43 T N 7.048 121.531 114.554 -0.118 0.000 2.771 43 T HA 0.471 4.826 4.350 0.007 0.000 0.291 43 T C -0.516 174.083 174.700 -0.169 0.000 0.954 43 T CA -0.502 61.546 62.100 -0.087 0.000 1.045 43 T CB 0.526 69.319 68.868 -0.125 0.000 0.917 43 T HN 0.547 nan 8.240 nan 0.000 0.484 44 K N 2.617 122.795 120.400 -0.370 0.000 2.324 44 K HA 0.651 4.975 4.320 0.007 0.000 0.253 44 K C -1.037 175.315 176.600 -0.413 0.000 0.932 44 K CA -0.742 55.259 56.287 -0.476 0.000 0.799 44 K CB 2.482 34.496 32.500 -0.811 0.000 1.154 44 K HN 0.314 nan 8.250 nan 0.000 0.425 45 V N 4.153 123.932 119.914 -0.224 0.000 2.487 45 V HA 0.510 4.634 4.120 0.007 0.000 0.298 45 V C 0.019 175.997 176.094 -0.193 0.000 1.028 45 V CA -1.011 61.156 62.300 -0.222 0.000 0.860 45 V CB 1.600 33.297 31.823 -0.211 0.000 0.991 45 V HN 0.680 nan 8.190 nan 0.000 0.427 46 I N 1.226 121.678 120.570 -0.196 0.000 2.433 46 I HA 0.663 4.837 4.170 0.007 0.000 0.292 46 I C -0.711 175.291 176.117 -0.192 0.000 1.001 46 I CA -0.477 60.765 61.300 -0.098 0.000 1.119 46 I CB 1.825 39.843 38.000 0.031 0.000 1.289 46 I HN 0.555 nan 8.210 nan 0.000 0.438 47 H N 4.029 123.137 119.070 0.063 0.000 2.492 47 H HA 0.468 5.029 4.556 0.007 0.000 0.345 47 H C -1.374 174.032 175.328 0.130 0.000 1.136 47 H CA -0.508 55.585 56.048 0.074 0.000 1.202 47 H CB 2.161 31.947 29.762 0.041 0.000 1.524 47 H HN 0.742 nan 8.280 nan 0.000 0.506 48 H N 0.873 120.030 119.070 0.145 0.000 2.717 48 H HA 0.336 4.897 4.556 0.007 0.000 0.366 48 H C -1.089 174.298 175.328 0.098 0.000 1.132 48 H CA -0.503 55.608 56.048 0.106 0.000 1.180 48 H CB 1.533 31.347 29.762 0.087 0.000 1.678 48 H HN 0.623 nan 8.280 nan 0.000 0.537 49 E N 4.594 124.464 120.200 -0.550 0.000 2.263 49 E HA 0.295 4.649 4.350 0.007 0.000 0.268 49 E C -1.250 175.040 176.600 -0.517 0.000 0.884 49 E CA -0.857 55.310 56.400 -0.388 0.000 0.766 49 E CB 2.689 32.292 29.700 -0.162 0.000 1.196 49 E HN 0.385 nan 8.360 nan 0.000 0.416 50 L N 2.913 123.963 121.223 -0.289 0.000 2.342 50 L HA 0.338 4.683 4.340 0.007 0.000 0.276 50 L C -0.548 176.303 176.870 -0.032 0.000 0.997 50 L CA -0.416 54.360 54.840 -0.107 0.000 0.838 50 L CB 1.513 43.612 42.059 0.066 0.000 1.224 50 L HN 0.643 nan 8.230 nan 0.000 0.416 51 E N 3.999 124.182 120.200 -0.028 0.000 2.200 51 E HA 0.498 4.852 4.350 0.007 0.000 0.283 51 E C -1.167 175.443 176.600 0.016 0.000 1.015 51 E CA -0.561 55.834 56.400 -0.008 0.000 0.819 51 E CB 1.475 31.164 29.700 -0.018 0.000 1.081 51 E HN 0.417 nan 8.360 nan 0.000 0.397 52 V N 0.663 120.594 119.914 0.028 0.000 2.962 52 V HA 0.715 4.839 4.120 0.007 0.000 0.313 52 V C 0.003 176.119 176.094 0.036 0.000 1.099 52 V CA -0.750 61.574 62.300 0.040 0.000 0.971 52 V CB 1.577 33.437 31.823 0.062 0.000 1.028 52 V HN 0.700 nan 8.190 nan 0.000 0.430 53 A N 1.885 124.727 122.820 0.036 0.000 3.033 53 A HA 0.842 5.166 4.320 0.007 0.000 0.250 53 A C 0.578 178.186 177.584 0.040 0.000 1.633 53 A CA 0.440 52.497 52.037 0.033 0.000 1.290 53 A CB -1.347 17.671 19.000 0.031 0.000 1.048 53 A HN 1.995 nan 8.150 nan 0.000 0.648 54 A N -0.489 122.358 122.820 0.044 0.000 2.556 54 A HA 0.732 5.057 4.320 0.007 0.000 0.294 54 A C 0.140 177.753 177.584 0.048 0.000 1.091 54 A CA -0.324 51.743 52.037 0.049 0.000 0.704 54 A CB 0.708 19.745 19.000 0.062 0.000 1.300 54 A HN 0.570 nan 8.150 nan 0.000 0.406 55 S N 0.055 115.783 115.700 0.047 0.000 2.572 55 S HA 0.390 4.864 4.470 0.007 0.000 0.279 55 S C 1.594 176.235 174.600 0.069 0.000 1.341 55 S CA 0.201 58.428 58.200 0.046 0.000 1.043 55 S CB 0.730 63.955 63.200 0.042 0.000 0.887 55 S HN 1.775 nan 8.310 nan 0.000 0.516 56 A N 4.092 126.945 122.820 0.055 0.000 1.917 56 A HA -0.163 4.162 4.320 0.007 0.000 0.219 56 A C 1.805 179.477 177.584 0.145 0.000 1.182 56 A CA 2.217 54.299 52.037 0.075 0.000 0.633 56 A CB -0.947 18.058 19.000 0.009 0.000 0.819 56 A HN 0.893 nan 8.150 nan 0.000 0.448 57 D N 0.088 120.558 120.400 0.116 0.000 2.104 57 D HA -0.130 4.514 4.640 0.007 0.000 0.194 57 D C 1.452 177.852 176.300 0.166 0.000 0.994 57 D CA 1.577 55.670 54.000 0.154 0.000 0.830 57 D CB -0.496 40.361 40.800 0.096 0.000 0.959 57 D HN 0.408 nan 8.370 nan 0.000 0.452 58 D N 0.118 120.585 120.400 0.112 0.000 2.117 58 D HA -0.099 4.545 4.640 0.007 0.000 0.197 58 D C 2.152 178.520 176.300 0.113 0.000 0.987 58 D CA 0.364 54.414 54.000 0.084 0.000 0.829 58 D CB -0.105 40.729 40.800 0.057 0.000 0.961 58 D HN 0.176 nan 8.370 nan 0.000 0.460 59 I N -0.012 120.661 120.570 0.172 0.000 2.202 59 I HA -0.196 3.979 4.170 0.007 0.000 0.242 59 I C 2.400 178.740 176.117 0.371 0.000 1.091 59 I CA 0.723 62.170 61.300 0.244 0.000 1.368 59 I CB -1.092 37.070 38.000 0.269 0.000 1.058 59 I HN 0.306 nan 8.210 nan 0.000 0.410 60 W N 2.540 123.943 121.300 0.171 0.000 2.342 60 W HA -0.299 4.365 4.660 0.006 0.000 0.297 60 W C 2.542 179.165 176.519 0.173 0.000 1.213 60 W CA 2.418 59.869 57.345 0.177 0.000 1.251 60 W CB -0.116 29.399 29.460 0.093 0.000 1.136 60 W HN 0.326 nan 8.180 nan 0.000 0.526 61 T N -1.427 113.156 114.554 0.048 0.000 2.881 61 T HA -0.179 4.175 4.350 0.007 0.000 0.270 61 T C 1.719 176.348 174.700 -0.119 0.000 1.068 61 T CA 1.627 63.673 62.100 -0.090 0.000 1.131 61 T CB -0.829 68.023 68.868 -0.027 0.000 0.871 61 T HN 0.002 nan 8.240 nan 0.000 0.479 62 V N -0.035 119.836 119.914 -0.071 0.000 2.323 62 V HA -0.040 4.084 4.120 0.007 0.000 0.244 62 V C 2.363 178.421 176.094 -0.061 0.000 1.041 62 V CA 1.380 63.645 62.300 -0.058 0.000 1.025 62 V CB -0.956 30.808 31.823 -0.099 0.000 0.656 62 V HN 0.441 nan 8.190 nan 0.000 0.451 63 Y N 1.482 121.676 120.300 -0.177 0.000 2.207 63 Y HA -0.224 4.330 4.550 0.007 0.000 0.287 63 Y C 2.735 178.316 175.900 -0.530 0.000 1.156 63 Y CA 1.798 59.721 58.100 -0.294 0.000 1.182 63 Y CB -0.169 38.125 38.460 -0.277 0.000 0.979 63 Y HN 0.418 nan 8.280 nan 0.000 0.521 64 S N -1.833 113.468 115.700 -0.666 0.000 2.575 64 S HA -0.071 4.403 4.470 0.007 0.000 0.215 64 S C 0.102 174.587 174.600 -0.192 0.000 0.966 64 S CA -0.520 57.288 58.200 -0.652 0.000 0.911 64 S CB -0.593 61.978 63.200 -1.048 0.000 0.780 64 S HN 0.363 nan 8.310 nan 0.000 0.514 65 W N 4.363 125.499 121.300 -0.274 0.000 2.446 65 W HA 0.393 5.058 4.660 0.008 0.000 0.316 65 W C -2.415 174.056 176.519 -0.079 0.000 1.376 65 W CA -2.559 54.697 57.345 -0.148 0.000 1.300 65 W CB 0.646 30.027 29.460 -0.132 0.000 1.351 65 W HN 0.091 nan 8.180 nan 0.000 0.530 66 P HA -0.104 nan 4.420 nan 0.000 0.219 66 P C 1.621 178.622 177.300 -0.498 0.000 1.146 66 P CA 2.155 65.127 63.100 -0.213 0.000 0.808 66 P CB 0.030 31.681 31.700 -0.081 0.000 0.779 67 G N -0.535 107.568 108.800 -1.162 0.000 2.679 67 G HA2 -0.170 3.794 3.960 0.007 0.000 0.212 67 G HA3 -0.170 3.794 3.960 0.007 0.000 0.212 67 G C 1.326 175.361 174.900 -1.443 0.000 1.137 67 G CA -0.005 44.257 45.100 -1.397 0.000 0.787 67 G HN 0.198 nan 8.290 nan 0.000 0.534 68 L N 1.403 121.944 121.223 -1.137 0.000 2.017 68 L HA 0.077 4.421 4.340 0.007 0.000 0.208 68 L C 3.030 179.798 176.870 -0.171 0.000 1.073 68 L CA 2.111 56.700 54.840 -0.419 0.000 0.745 68 L CB -0.744 41.278 42.059 -0.061 0.000 0.894 68 L HN 0.215 nan 8.230 nan 0.000 0.432 69 A N 0.463 123.206 122.820 -0.127 0.000 1.873 69 A HA -0.300 4.024 4.320 0.007 0.000 0.218 69 A C 2.206 179.687 177.584 -0.172 0.000 1.193 69 A CA 2.492 54.483 52.037 -0.077 0.000 0.629 69 A CB -0.830 18.131 19.000 -0.065 0.000 0.826 69 A HN 0.664 nan 8.150 nan 0.000 0.447 70 K N -1.515 118.743 120.400 -0.237 0.000 2.442 70 K HA -0.131 4.194 4.320 0.007 0.000 0.198 70 K C 0.874 177.250 176.600 -0.374 0.000 1.042 70 K CA 1.460 57.562 56.287 -0.309 0.000 0.958 70 K CB -0.347 31.947 32.500 -0.343 0.000 0.766 70 K HN 0.684 nan 8.250 nan 0.000 0.474 71 H N 0.509 119.490 119.070 -0.149 0.000 2.586 71 H HA 0.206 4.766 4.556 0.007 0.000 0.273 71 H C 1.771 177.108 175.328 0.015 0.000 0.997 71 H CA -0.111 55.915 56.048 -0.037 0.000 1.177 71 H CB 0.394 30.182 29.762 0.044 0.000 1.471 71 H HN 0.129 nan 8.280 nan 0.000 0.538 72 L N 0.950 122.211 121.223 0.064 0.000 2.079 72 L HA -0.125 4.219 4.340 0.007 0.000 0.210 72 L C -0.537 176.474 176.870 0.235 0.000 1.081 72 L CA 1.316 56.240 54.840 0.140 0.000 0.752 72 L CB -1.305 40.801 42.059 0.078 0.000 0.896 72 L HN 0.192 nan 8.230 nan 0.000 0.433 73 P HA -0.102 nan 4.420 nan 0.000 0.221 73 P C 0.773 178.151 177.300 0.130 0.000 1.150 73 P CA 1.105 64.316 63.100 0.186 0.000 0.800 73 P CB 0.035 31.772 31.700 0.062 0.000 0.787 74 D N -0.799 119.672 120.400 0.118 0.000 2.120 74 D HA -0.073 4.571 4.640 0.007 0.000 0.202 74 D C 1.888 178.259 176.300 0.118 0.000 0.972 74 D CA 0.766 54.839 54.000 0.122 0.000 0.837 74 D CB -0.875 40.033 40.800 0.180 0.000 0.989 74 D HN 0.042 nan 8.370 nan 0.000 0.469 75 L N 0.177 121.484 121.223 0.141 0.000 2.046 75 L HA -0.042 4.302 4.340 0.007 0.000 0.208 75 L C 0.733 177.659 176.870 0.093 0.000 1.077 75 L CA 1.511 56.418 54.840 0.112 0.000 0.747 75 L CB -0.075 42.057 42.059 0.121 0.000 0.896 75 L HN -0.056 nan 8.230 nan 0.000 0.432 76 L N 0.765 122.059 121.223 0.118 0.000 2.502 76 L HA 0.372 4.716 4.340 0.007 0.000 0.247 76 L C -2.289 174.607 176.870 0.043 0.000 1.180 76 L CA -1.800 53.080 54.840 0.066 0.000 0.956 76 L CB 0.609 42.697 42.059 0.049 0.000 1.282 76 L HN -0.036 nan 8.230 nan 0.000 0.470 77 P HA 0.145 nan 4.420 nan 0.000 0.268 77 P C 1.029 178.328 177.300 -0.002 0.000 1.204 77 P CA 0.459 63.579 63.100 0.033 0.000 0.768 77 P CB 1.052 32.770 31.700 0.029 0.000 0.842 78 G N 2.238 111.038 108.800 0.001 0.000 2.168 78 G HA2 -0.316 3.648 3.960 0.007 0.000 0.263 78 G HA3 -0.316 3.648 3.960 0.007 0.000 0.263 78 G C 1.036 175.891 174.900 -0.075 0.000 0.977 78 G CA 0.435 45.523 45.100 -0.020 0.000 0.659 78 G HN 0.686 nan 8.290 nan 0.000 0.533 79 A N -1.013 121.698 122.820 -0.182 0.000 1.935 79 A HA 0.633 4.958 4.320 0.007 0.000 0.214 79 A C 0.714 177.999 177.584 -0.498 0.000 1.178 79 A CA 1.067 52.854 52.037 -0.417 0.000 0.640 79 A CB 0.050 18.591 19.000 -0.764 0.000 0.825 79 A HN 0.655 nan 8.150 nan 0.000 0.447 80 F N -1.096 118.823 119.950 -0.051 0.000 2.508 80 F HA 0.432 4.963 4.527 0.007 0.000 0.325 80 F C 1.134 176.838 175.800 -0.161 0.000 1.090 80 F CA -0.880 56.988 58.000 -0.220 0.000 0.945 80 F CB 1.483 40.300 39.000 -0.305 0.000 1.156 80 F HN 0.173 nan 8.300 nan 0.000 0.463 81 E N 1.380 121.571 120.200 -0.015 0.000 2.170 81 E HA 0.002 4.357 4.350 0.007 0.000 0.191 81 E C -0.091 176.471 176.600 -0.064 0.000 0.981 81 E CA 0.758 57.141 56.400 -0.028 0.000 0.830 81 E CB 0.476 30.159 29.700 -0.028 0.000 0.775 81 E HN 0.599 nan 8.360 nan 0.000 0.470 82 K N -0.001 120.320 120.400 -0.133 0.000 2.557 82 K HA 0.313 4.637 4.320 0.007 0.000 0.261 82 K C -2.183 174.228 176.600 -0.314 0.000 0.932 82 K CA -0.649 55.526 56.287 -0.187 0.000 0.829 82 K CB 1.477 33.870 32.500 -0.179 0.000 1.358 82 K HN 0.005 nan 8.250 nan 0.000 0.430 83 L N 2.635 123.650 121.223 -0.348 0.000 2.438 83 L HA 0.508 4.852 4.340 0.007 0.000 0.270 83 L C -1.467 175.188 176.870 -0.359 0.000 0.972 83 L CA -0.032 54.512 54.840 -0.493 0.000 0.831 83 L CB 1.918 43.533 42.059 -0.739 0.000 1.273 83 L HN 0.737 nan 8.230 nan 0.000 0.405 84 E N 4.906 124.904 120.200 -0.337 0.000 2.176 84 E HA 0.561 4.915 4.350 0.007 0.000 0.267 84 E C -1.454 174.985 176.600 -0.269 0.000 0.893 84 E CA -0.610 55.634 56.400 -0.260 0.000 0.761 84 E CB 1.347 30.920 29.700 -0.212 0.000 1.133 84 E HN 0.686 nan 8.360 nan 0.000 0.409 85 I N 5.951 126.377 120.570 -0.241 0.000 2.355 85 I HA 0.309 4.484 4.170 0.007 0.000 0.288 85 I C -0.526 175.474 176.117 -0.195 0.000 0.999 85 I CA -0.563 60.592 61.300 -0.241 0.000 1.163 85 I CB 1.314 39.170 38.000 -0.240 0.000 1.316 85 I HN 0.482 nan 8.210 nan 0.000 0.454 86 I N 6.491 126.944 120.570 -0.194 0.000 2.330 86 I HA 0.725 4.899 4.170 0.007 0.000 0.286 86 I C 0.674 176.706 176.117 -0.141 0.000 1.025 86 I CA -0.097 61.114 61.300 -0.149 0.000 1.197 86 I CB 0.900 38.822 38.000 -0.131 0.000 1.358 86 I HN 0.837 nan 8.210 nan 0.000 0.467 87 G N 5.125 113.857 108.800 -0.113 0.000 2.373 87 G HA2 -0.163 3.801 3.960 0.007 0.000 0.634 87 G HA3 -0.163 3.801 3.960 0.007 0.000 0.634 87 G C -0.290 174.560 174.900 -0.084 0.000 1.267 87 G CA -0.090 44.958 45.100 -0.088 0.000 1.008 87 G HN 0.677 nan 8.290 nan 0.000 0.497 88 D N -0.661 119.706 120.400 -0.054 0.000 2.339 88 D HA 0.416 5.060 4.640 0.007 0.000 0.217 88 D C 1.772 178.047 176.300 -0.043 0.000 1.050 88 D CA 1.262 55.235 54.000 -0.045 0.000 0.856 88 D CB 0.127 40.914 40.800 -0.021 0.000 0.922 88 D HN 2.232 nan 8.370 nan 0.000 0.518 89 G N -0.995 107.789 108.800 -0.026 0.000 2.213 89 G HA2 -0.163 3.801 3.960 0.007 0.000 0.236 89 G HA3 -0.163 3.801 3.960 0.007 0.000 0.236 89 G C 0.693 175.712 174.900 0.199 0.000 0.991 89 G CA 0.040 45.168 45.100 0.047 0.000 0.629 89 G HN 0.798 nan 8.290 nan 0.000 0.517 90 G N -0.655 108.229 108.800 0.139 0.000 2.510 90 G HA2 0.601 4.565 3.960 0.007 0.000 0.280 90 G HA3 0.601 4.565 3.960 0.007 0.000 0.280 90 G C 0.449 175.498 174.900 0.248 0.000 1.386 90 G CA 0.101 45.295 45.100 0.156 0.000 1.047 90 G HN 0.927 nan 8.290 nan 0.000 0.527 91 V N 0.504 120.524 119.914 0.176 0.000 2.694 91 V HA 0.388 4.512 4.120 0.007 0.000 0.306 91 V C 1.674 177.850 176.094 0.138 0.000 1.054 91 V CA 1.987 64.399 62.300 0.186 0.000 1.161 91 V CB 0.436 32.335 31.823 0.126 0.000 0.916 91 V HN 1.817 nan 8.190 nan 0.000 0.490 92 G N 3.605 112.484 108.800 0.132 0.000 2.258 92 G HA2 -0.243 3.721 3.960 0.007 0.000 0.233 92 G HA3 -0.243 3.721 3.960 0.007 0.000 0.233 92 G C 0.408 175.303 174.900 -0.009 0.000 1.006 92 G CA 0.050 45.184 45.100 0.055 0.000 0.620 92 G HN 0.781 nan 8.290 nan 0.000 0.511 93 T N 1.748 116.281 114.554 -0.034 0.000 2.934 93 T HA 0.432 4.786 4.350 0.007 0.000 0.306 93 T C 0.577 175.066 174.700 -0.353 0.000 1.042 93 T CA 0.622 62.592 62.100 -0.218 0.000 1.145 93 T CB 1.002 69.675 68.868 -0.326 0.000 0.982 93 T HN 0.367 nan 8.240 nan 0.000 0.544 94 I N 3.690 124.087 120.570 -0.287 0.000 2.377 94 I HA 0.365 4.539 4.170 0.007 0.000 0.293 94 I C -0.253 175.677 176.117 -0.311 0.000 0.987 94 I CA -0.710 60.431 61.300 -0.264 0.000 1.185 94 I CB 1.273 39.181 38.000 -0.154 0.000 1.341 94 I HN 0.336 nan 8.210 nan 0.000 0.455 95 L N 5.536 126.570 121.223 -0.314 0.000 2.287 95 L HA 0.490 4.834 4.340 0.007 0.000 0.287 95 L C -0.343 176.395 176.870 -0.219 0.000 1.022 95 L CA -0.526 54.139 54.840 -0.291 0.000 0.814 95 L CB 1.257 43.138 42.059 -0.297 0.000 1.217 95 L HN 0.539 nan 8.230 nan 0.000 0.420 99 F N 1.633 121.385 119.950 -0.330 0.000 2.483 99 F HA 0.655 5.185 4.527 0.006 0.000 0.329 99 F C 1.008 176.783 175.800 -0.040 0.000 1.064 99 F CA -1.153 56.751 58.000 -0.160 0.000 0.986 99 F CB 0.922 39.816 39.000 -0.177 0.000 1.218 99 F HN 0.486 nan 8.300 nan 0.000 0.484 100 V N 0.277 120.297 119.914 0.176 0.000 2.901 100 V HA 0.199 4.323 4.120 0.007 0.000 0.307 100 V C -2.428 173.774 176.094 0.179 0.000 1.084 100 V CA -1.760 60.622 62.300 0.137 0.000 1.184 100 V CB -0.415 31.457 31.823 0.081 0.000 0.941 100 V HN 0.522 nan 8.190 nan 0.000 0.493 101 P HA 0.194 nan 4.420 nan 0.000 0.264 101 P C 1.101 178.446 177.300 0.076 0.000 1.173 101 P CA 1.976 65.128 63.100 0.087 0.000 0.761 101 P CB 0.340 32.063 31.700 0.039 0.000 0.794 102 G N 1.388 110.227 108.800 0.065 0.000 2.299 102 G HA2 -0.266 3.698 3.960 0.007 0.000 0.237 102 G HA3 -0.266 3.698 3.960 0.007 0.000 0.237 102 G C 0.231 175.186 174.900 0.090 0.000 1.027 102 G CA -0.094 45.044 45.100 0.063 0.000 0.619 102 G HN 0.601 nan 8.290 nan 0.000 0.513 103 E N 0.044 120.309 120.200 0.109 0.000 2.313 103 E HA 0.569 4.923 4.350 0.007 0.000 0.276 103 E C -0.781 175.895 176.600 0.127 0.000 1.031 103 E CA -0.830 55.621 56.400 0.085 0.000 0.857 103 E CB 0.543 30.267 29.700 0.041 0.000 1.040 103 E HN 0.198 nan 8.360 nan 0.000 0.408 104 F N 4.105 124.028 119.950 -0.046 0.000 2.483 104 F HA 0.382 4.912 4.527 0.006 0.000 0.329 104 F C -1.828 173.866 175.800 -0.177 0.000 1.064 104 F CA -2.011 55.951 58.000 -0.064 0.000 0.986 104 F CB 0.660 39.645 39.000 -0.025 0.000 1.218 104 F HN 0.400 nan 8.300 nan 0.000 0.484 105 P HA -0.246 nan 4.420 nan 0.000 0.257 105 P C -0.160 176.870 177.300 -0.451 0.000 1.092 105 P CA 0.997 63.389 63.100 -1.180 0.000 0.756 105 P CB 0.053 31.333 31.700 -0.700 0.000 0.669 106 H N 2.084 120.964 119.070 -0.316 0.000 2.403 106 H HA 0.074 4.633 4.556 0.006 0.000 0.298 106 H C 0.543 175.902 175.328 0.051 0.000 1.059 106 H CA 1.609 57.643 56.048 -0.023 0.000 1.363 106 H CB 0.626 30.387 29.762 -0.002 0.000 1.410 106 H HN 0.442 nan 8.280 nan 0.000 0.528 107 E N -0.316 119.766 120.200 -0.196 0.000 2.352 107 E HA 0.205 4.559 4.350 0.007 0.000 0.280 107 E C -1.729 174.792 176.600 -0.131 0.000 0.930 107 E CA -0.936 55.299 56.400 -0.276 0.000 0.765 107 E CB 1.594 31.130 29.700 -0.274 0.000 1.219 107 E HN 0.374 nan 8.360 nan 0.000 0.434 108 Y N -0.172 120.057 120.300 -0.118 0.000 2.656 108 Y HA 0.600 5.154 4.550 0.006 0.000 0.334 108 Y C -1.228 174.600 175.900 -0.120 0.000 1.179 108 Y CA -1.152 56.867 58.100 -0.136 0.000 1.050 108 Y CB 1.093 39.440 38.460 -0.189 0.000 1.308 108 Y HN 0.173 nan 8.280 nan 0.000 0.456 109 K N 1.616 122.111 120.400 0.158 0.000 2.221 109 K HA 0.501 4.825 4.320 0.007 0.000 0.258 109 K C -1.253 175.410 176.600 0.106 0.000 0.944 109 K CA -0.807 55.518 56.287 0.064 0.000 0.823 109 K CB 2.283 34.773 32.500 -0.017 0.000 1.113 109 K HN 0.678 nan 8.250 nan 0.000 0.431 110 E N 1.518 121.758 120.200 0.067 0.000 2.312 110 E HA 0.300 4.655 4.350 0.007 0.000 0.267 110 E C -1.348 175.231 176.600 -0.036 0.000 0.894 110 E CA -0.906 55.527 56.400 0.055 0.000 0.773 110 E CB 2.523 32.312 29.700 0.148 0.000 1.241 110 E HN 0.247 nan 8.360 nan 0.000 0.432 111 K N 2.670 123.077 120.400 0.012 0.000 2.397 111 K HA 0.328 4.652 4.320 0.007 0.000 0.253 111 K C -1.270 175.430 176.600 0.166 0.000 0.932 111 K CA -0.505 55.777 56.287 -0.009 0.000 0.795 111 K CB 0.901 33.407 32.500 0.010 0.000 1.159 111 K HN 0.448 nan 8.250 nan 0.000 0.424 112 F N 6.044 126.009 119.950 0.026 0.000 2.494 112 F HA 0.054 4.586 4.527 0.007 0.000 0.369 112 F C 1.312 177.137 175.800 0.043 0.000 1.098 112 F CA -0.903 57.121 58.000 0.040 0.000 1.154 112 F CB 0.458 39.476 39.000 0.030 0.000 1.103 112 F HN 0.457 nan 8.300 nan 0.000 0.549 113 I N 3.222 123.933 120.570 0.235 0.000 2.628 113 I HA 0.066 4.240 4.170 0.007 0.000 0.255 113 I C 0.087 176.279 176.117 0.126 0.000 1.119 113 I CA 0.694 62.082 61.300 0.147 0.000 1.448 113 I CB -0.098 37.973 38.000 0.117 0.000 1.133 113 I HN 0.357 nan 8.210 nan 0.000 0.438 114 L N 0.091 121.385 121.223 0.119 0.000 2.464 114 L HA 0.484 4.829 4.340 0.007 0.000 0.266 114 L C -1.210 175.728 176.870 0.113 0.000 0.965 114 L CA -0.327 54.577 54.840 0.107 0.000 0.833 114 L CB 2.085 44.200 42.059 0.092 0.000 1.296 114 L HN -0.231 nan 8.230 nan 0.000 0.405 115 V N 3.654 123.649 119.914 0.135 0.000 2.327 115 V HA 0.368 4.492 4.120 0.007 0.000 0.272 115 V C -0.983 175.274 176.094 0.271 0.000 1.019 115 V CA -0.498 61.927 62.300 0.208 0.000 0.814 115 V CB 1.081 32.962 31.823 0.098 0.000 1.040 115 V HN 0.731 nan 8.190 nan 0.000 0.440 116 D N 3.377 123.950 120.400 0.288 0.000 2.467 116 D HA 0.233 4.877 4.640 0.007 0.000 0.220 116 D C 1.063 177.407 176.300 0.074 0.000 1.103 116 D CA -0.195 53.890 54.000 0.142 0.000 0.886 116 D CB 0.859 41.705 40.800 0.076 0.000 1.025 116 D HN 0.270 nan 8.370 nan 0.000 0.514 117 N N 2.749 121.551 118.700 0.171 0.000 2.149 117 N HA -0.184 4.560 4.740 0.007 0.000 0.188 117 N C 1.325 176.733 175.510 -0.171 0.000 1.019 117 N CA 0.677 53.821 53.050 0.157 0.000 0.857 117 N CB 0.076 38.718 38.487 0.258 0.000 0.997 117 N HN 0.677 nan 8.380 nan 0.000 0.426 118 E N -0.038 120.026 120.200 -0.227 0.000 2.106 118 E HA -0.154 4.200 4.350 0.007 0.000 0.192 118 E C 0.768 177.118 176.600 -0.416 0.000 0.984 118 E CA 0.933 57.122 56.400 -0.353 0.000 0.806 118 E CB 0.096 29.498 29.700 -0.496 0.000 0.750 118 E HN 0.459 nan 8.360 nan 0.000 0.458 119 H N -0.204 118.749 119.070 -0.195 0.000 2.551 119 H HA 0.261 4.821 4.556 0.007 0.000 0.271 119 H C 0.138 175.302 175.328 -0.273 0.000 0.984 119 H CA 0.259 56.207 56.048 -0.167 0.000 1.164 119 H CB 0.366 30.031 29.762 -0.160 0.000 1.437 119 H HN 0.100 nan 8.280 nan 0.000 0.550 120 R N 0.049 120.149 120.500 -0.666 0.000 3.264 120 R HA -0.181 4.163 4.340 0.007 0.000 0.251 120 R C -0.985 174.765 176.300 -0.918 0.000 0.971 120 R CA 0.065 55.244 56.100 -1.534 0.000 0.658 120 R CB -1.795 27.919 30.300 -0.977 0.000 1.095 120 R HN 0.058 nan 8.270 nan 0.000 0.443 121 L N 0.441 121.300 121.223 -0.607 0.000 2.376 121 L HA 0.446 4.791 4.340 0.007 0.000 0.275 121 L C -0.514 176.456 176.870 0.167 0.000 0.987 121 L CA -0.228 54.543 54.840 -0.115 0.000 0.828 121 L CB 1.560 43.524 42.059 -0.159 0.000 1.249 121 L HN 0.110 nan 8.230 nan 0.000 0.409 122 K N 4.539 125.086 120.400 0.245 0.000 2.345 122 K HA 0.577 4.901 4.320 0.007 0.000 0.255 122 K C -1.264 175.398 176.600 0.104 0.000 0.934 122 K CA -0.715 55.706 56.287 0.223 0.000 0.801 122 K CB 1.293 33.915 32.500 0.203 0.000 1.137 122 K HN 0.557 nan 8.250 nan 0.000 0.424 123 K N 2.589 123.040 120.400 0.085 0.000 2.345 123 K HA 0.476 4.800 4.320 0.007 0.000 0.255 123 K C -1.340 175.331 176.600 0.119 0.000 0.934 123 K CA -0.972 55.365 56.287 0.083 0.000 0.801 123 K CB 2.345 34.891 32.500 0.076 0.000 1.137 123 K HN 0.213 nan 8.250 nan 0.000 0.424 124 V N 2.995 122.991 119.914 0.137 0.000 2.525 124 V HA 0.263 4.387 4.120 0.007 0.000 0.299 124 V C -0.368 175.812 176.094 0.143 0.000 1.034 124 V CA -0.791 61.640 62.300 0.218 0.000 0.863 124 V CB 1.626 33.626 31.823 0.294 0.000 0.999 124 V HN 0.767 nan 8.190 nan 0.000 0.423 128 E N 1.538 121.723 120.200 -0.024 0.000 2.363 128 E HA 0.536 4.890 4.350 0.007 0.000 0.281 128 E C 0.021 176.613 176.600 -0.015 0.000 0.953 128 E CA -0.041 56.349 56.400 -0.018 0.000 0.778 128 E CB 2.159 31.852 29.700 -0.012 0.000 1.220 128 E HN 0.658 nan 8.360 nan 0.000 0.431 129 G N 1.662 110.447 108.800 -0.025 0.000 2.693 129 G HA2 0.119 4.083 3.960 0.007 0.000 0.226 129 G HA3 0.119 4.083 3.960 0.007 0.000 0.226 129 G C 0.730 175.568 174.900 -0.104 0.000 1.354 129 G CA -0.024 45.057 45.100 -0.030 0.000 0.873 129 G HN 1.666 nan 8.290 nan 0.000 0.562 130 G N -1.177 107.525 108.800 -0.163 0.000 2.634 130 G HA2 -0.201 3.763 3.960 0.007 0.000 0.309 130 G HA3 -0.201 3.763 3.960 0.007 0.000 0.309 130 G C 0.987 175.648 174.900 -0.399 0.000 1.265 130 G CA 1.816 46.631 45.100 -0.476 0.000 0.998 130 G HN 1.928 nan 8.290 nan 0.000 0.551 131 Y N 0.867 121.035 120.300 -0.219 0.000 2.403 131 Y HA 0.124 4.677 4.550 0.006 0.000 0.291 131 Y C 2.845 178.697 175.900 -0.080 0.000 1.143 131 Y CA 1.228 59.269 58.100 -0.099 0.000 1.257 131 Y CB -0.467 37.878 38.460 -0.191 0.000 0.984 131 Y HN 0.308 nan 8.280 nan 0.000 0.550 132 L N -0.209 121.006 121.223 -0.014 0.000 2.456 132 L HA -0.156 4.188 4.340 0.007 0.000 0.224 132 L C 0.855 177.713 176.870 -0.021 0.000 1.148 132 L CA 0.965 55.800 54.840 -0.008 0.000 0.825 132 L CB -0.256 41.787 42.059 -0.027 0.000 0.937 132 L HN 0.189 nan 8.230 nan 0.000 0.450 133 D N -0.564 119.831 120.400 -0.009 0.000 2.369 133 D HA 0.096 4.741 4.640 0.007 0.000 0.211 133 D C 0.799 177.078 176.300 -0.036 0.000 1.077 133 D CA 0.323 54.319 54.000 -0.006 0.000 0.842 133 D CB 0.868 41.690 40.800 0.037 0.000 0.947 133 D HN 0.091 nan 8.370 nan 0.000 0.509 134 L N -0.361 120.833 121.223 -0.049 0.000 3.168 134 L HA 0.394 4.738 4.340 0.007 0.000 0.277 134 L C 1.130 177.720 176.870 -0.467 0.000 1.308 134 L CA -0.051 54.713 54.840 -0.126 0.000 0.976 134 L CB 0.206 42.353 42.059 0.146 0.000 1.383 134 L HN 0.125 nan 8.230 nan 0.000 0.572 135 G N -0.746 107.657 108.800 -0.661 0.000 2.175 135 G HA2 -0.209 3.755 3.960 0.007 0.000 0.244 135 G HA3 -0.209 3.755 3.960 0.007 0.000 0.244 135 G C 0.150 174.960 174.900 -0.150 0.000 0.982 135 G CA 0.133 44.795 45.100 -0.730 0.000 0.641 135 G HN 0.185 nan 8.290 nan 0.000 0.527 136 V N 1.725 121.625 119.914 -0.023 0.000 2.439 136 V HA 0.572 4.696 4.120 0.007 0.000 0.282 136 V C 1.527 177.694 176.094 0.122 0.000 1.039 136 V CA 0.686 63.066 62.300 0.134 0.000 0.913 136 V CB 1.430 33.368 31.823 0.192 0.000 0.983 136 V HN 0.642 nan 8.190 nan 0.000 0.460 137 T N 0.802 115.468 114.554 0.187 0.000 3.022 137 T HA 0.220 4.574 4.350 0.007 0.000 0.250 137 T C -0.121 174.726 174.700 0.246 0.000 1.060 137 T CA 0.172 62.380 62.100 0.180 0.000 1.013 137 T CB -0.016 68.963 68.868 0.185 0.000 0.982 137 T HN 0.543 nan 8.240 nan 0.000 0.508 138 Y N 0.133 120.478 120.300 0.076 0.000 2.480 138 Y HA 0.579 5.133 4.550 0.006 0.000 0.329 138 Y C -1.925 173.988 175.900 0.022 0.000 1.127 138 Y CA -1.880 56.206 58.100 -0.024 0.000 1.037 138 Y CB 1.412 39.734 38.460 -0.230 0.000 1.320 138 Y HN 0.169 nan 8.280 nan 0.000 0.446 142 T N 1.551 116.117 114.554 0.020 0.000 2.848 142 T HA 0.696 5.050 4.350 0.007 0.000 0.285 142 T C -0.164 174.569 174.700 0.054 0.000 0.995 142 T CA -0.415 61.707 62.100 0.036 0.000 0.970 142 T CB 1.033 69.912 68.868 0.018 0.000 0.976 142 T HN 0.154 nan 8.240 nan 0.000 0.441 143 I N 2.677 123.281 120.570 0.056 0.000 2.389 143 I HA 0.335 4.510 4.170 0.007 0.000 0.288 143 I C -0.055 176.106 176.117 0.074 0.000 0.999 143 I CA -0.523 60.791 61.300 0.023 0.000 1.129 143 I CB 1.346 39.276 38.000 -0.117 0.000 1.288 143 I HN 0.648 nan 8.210 nan 0.000 0.444 144 H N 5.861 124.895 119.070 -0.060 0.000 2.646 144 H HA 0.575 5.135 4.556 0.007 0.000 0.328 144 H C -1.428 173.848 175.328 -0.085 0.000 0.998 144 H CA -0.864 55.132 56.048 -0.086 0.000 1.225 144 H CB 1.552 31.275 29.762 -0.065 0.000 1.457 144 H HN 0.350 nan 8.280 nan 0.000 0.505 145 V N 6.850 126.681 119.914 -0.138 0.000 2.348 145 V HA 0.148 4.272 4.120 0.007 0.000 0.270 145 V C -0.057 175.852 176.094 -0.309 0.000 1.037 145 V CA -0.565 61.646 62.300 -0.147 0.000 0.872 145 V CB 0.930 32.785 31.823 0.054 0.000 1.002 145 V HN 0.432 nan 8.190 nan 0.000 0.464 146 V N 7.684 127.420 119.914 -0.298 0.000 2.409 146 V HA 0.388 4.512 4.120 0.007 0.000 0.291 146 V C -2.335 173.673 176.094 -0.142 0.000 1.020 146 V CA -2.263 59.858 62.300 -0.300 0.000 0.848 146 V CB 1.917 33.535 31.823 -0.340 0.000 0.990 146 V HN 0.667 nan 8.190 nan 0.000 0.430 147 P HA 0.122 nan 4.420 nan 0.000 0.265 147 P C 0.619 177.889 177.300 -0.051 0.000 1.193 147 P CA 0.256 63.322 63.100 -0.057 0.000 0.765 147 P CB 0.439 32.112 31.700 -0.045 0.000 0.823 148 T N -0.307 114.227 114.554 -0.034 0.000 3.145 148 T HA 0.577 4.931 4.350 0.007 0.000 0.281 148 T C 0.444 175.133 174.700 -0.019 0.000 1.003 148 T CA -0.050 62.033 62.100 -0.029 0.000 0.901 148 T CB -0.373 68.479 68.868 -0.027 0.000 1.112 148 T HN 0.637 nan 8.240 nan 0.000 0.535 149 G N 0.608 109.399 108.800 -0.016 0.000 2.356 149 G HA2 0.208 4.172 3.960 0.007 0.000 0.300 149 G HA3 0.208 4.172 3.960 0.007 0.000 0.300 149 G C -0.105 174.792 174.900 -0.006 0.000 1.331 149 G CA -0.359 44.735 45.100 -0.010 0.000 0.905 149 G HN 0.010 nan 8.290 nan 0.000 0.587 150 K N -1.068 119.330 120.400 -0.003 0.000 2.147 150 K HA -0.061 4.264 4.320 0.007 0.000 0.205 150 K C 0.600 177.202 176.600 0.004 0.000 1.049 150 K CA 1.709 57.995 56.287 -0.001 0.000 0.936 150 K CB 0.108 32.607 32.500 -0.002 0.000 0.722 150 K HN 0.332 nan 8.250 nan 0.000 0.446 151 D N 0.222 120.625 120.400 0.005 0.000 2.650 151 D HA 0.067 4.711 4.640 0.007 0.000 0.265 151 D C -1.281 175.029 176.300 0.015 0.000 1.339 151 D CA -0.119 53.888 54.000 0.011 0.000 0.816 151 D CB 0.548 41.353 40.800 0.007 0.000 1.091 151 D HN 0.117 nan 8.370 nan 0.000 0.483 152 S N -0.825 114.882 115.700 0.011 0.000 2.564 152 S HA 0.799 5.273 4.470 0.007 0.000 0.274 152 S C -0.367 174.237 174.600 0.006 0.000 1.124 152 S CA -0.731 57.477 58.200 0.012 0.000 0.869 152 S CB 1.632 64.836 63.200 0.006 0.000 1.105 152 S HN 0.306 nan 8.310 nan 0.000 0.472 153 C N 0.172 119.478 119.300 0.009 0.000 3.288 153 C HA 0.907 5.371 4.460 0.007 0.000 0.318 153 C C -0.711 174.273 174.990 -0.009 0.000 1.356 153 C CA -0.662 58.353 59.018 -0.006 0.000 1.359 153 C CB 0.597 28.342 27.740 0.008 0.000 1.688 153 C HN 1.224 nan 8.230 nan 0.000 0.467 154 V N 0.392 120.284 119.914 -0.037 0.000 2.427 154 V HA 0.598 4.723 4.120 0.007 0.000 0.286 154 V C -0.146 175.926 176.094 -0.037 0.000 1.034 154 V CA -0.500 61.776 62.300 -0.040 0.000 0.893 154 V CB 1.094 32.880 31.823 -0.063 0.000 0.982 154 V HN 0.795 nan 8.190 nan 0.000 0.452 155 I N 4.490 125.061 120.570 0.002 0.000 2.281 155 I HA 0.307 4.481 4.170 0.007 0.000 0.293 155 I C 0.387 176.511 176.117 0.012 0.000 1.085 155 I CA -0.111 61.204 61.300 0.024 0.000 1.257 155 I CB 0.498 38.571 38.000 0.122 0.000 1.430 155 I HN 0.615 nan 8.210 nan 0.000 0.489 156 K N 5.308 125.711 120.400 0.006 0.000 2.263 156 K HA 0.386 4.710 4.320 0.007 0.000 0.282 156 K C -0.474 176.186 176.600 0.100 0.000 1.089 156 K CA -0.248 56.068 56.287 0.048 0.000 0.907 156 K CB 0.890 33.424 32.500 0.058 0.000 1.148 156 K HN 0.426 nan 8.250 nan 0.000 0.470 157 S N 1.738 117.528 115.700 0.149 0.000 2.433 157 S HA 0.333 4.807 4.470 0.007 0.000 0.310 157 S C -0.416 174.270 174.600 0.143 0.000 1.097 157 S CA -0.812 57.485 58.200 0.162 0.000 1.103 157 S CB 1.201 64.544 63.200 0.238 0.000 0.992 157 S HN 0.653 nan 8.310 nan 0.000 0.469 158 S N 1.919 117.660 115.700 0.068 0.000 2.570 158 S HA 0.765 5.239 4.470 0.007 0.000 0.286 158 S C -0.781 173.765 174.600 -0.090 0.000 1.099 158 S CA -0.781 57.397 58.200 -0.037 0.000 0.913 158 S CB 1.712 64.835 63.200 -0.129 0.000 1.085 158 S HN 0.397 nan 8.310 nan 0.000 0.480 159 T N 1.739 116.196 114.554 -0.161 0.000 2.815 159 T HA 0.441 4.795 4.350 0.007 0.000 0.289 159 T C -0.958 173.610 174.700 -0.221 0.000 1.000 159 T CA -0.455 61.498 62.100 -0.246 0.000 0.958 159 T CB 1.103 69.790 68.868 -0.302 0.000 0.944 159 T HN 0.750 nan 8.240 nan 0.000 0.442 160 E N 3.581 123.655 120.200 -0.211 0.000 2.134 160 E HA 0.454 4.809 4.350 0.007 0.000 0.278 160 E C -1.309 175.230 176.600 -0.101 0.000 0.959 160 E CA -0.799 55.530 56.400 -0.117 0.000 0.783 160 E CB 0.700 30.406 29.700 0.010 0.000 1.095 160 E HN 0.699 nan 8.360 nan 0.000 0.399 161 Y N 1.595 121.806 120.300 -0.150 0.000 2.499 161 Y HA 0.524 5.078 4.550 0.006 0.000 0.347 161 Y C -1.173 174.824 175.900 0.161 0.000 0.987 161 Y CA -1.275 56.773 58.100 -0.085 0.000 1.044 161 Y CB 1.004 39.405 38.460 -0.099 0.000 1.245 161 Y HN 0.335 nan 8.280 nan 0.000 0.461 162 H N 2.638 121.879 119.070 0.284 0.000 2.481 162 H HA 0.666 5.226 4.556 0.006 0.000 0.333 162 H C -0.785 174.675 175.328 0.220 0.000 1.066 162 H CA -1.349 54.787 56.048 0.147 0.000 1.209 162 H CB 1.530 31.359 29.762 0.112 0.000 1.445 162 H HN 0.720 nan 8.280 nan 0.000 0.488 163 V N 0.924 121.014 119.914 0.293 0.000 2.735 163 V HA 0.386 4.510 4.120 0.007 0.000 0.310 163 V C 0.230 176.442 176.094 0.197 0.000 1.061 163 V CA -1.405 61.055 62.300 0.267 0.000 0.913 163 V CB 2.071 34.089 31.823 0.326 0.000 1.005 163 V HN 0.521 nan 8.190 nan 0.000 0.428 164 K N 3.516 124.034 120.400 0.197 0.000 2.472 164 K HA 0.150 4.474 4.320 0.007 0.000 0.280 164 K C -1.783 174.964 176.600 0.245 0.000 1.028 164 K CA -0.928 55.487 56.287 0.214 0.000 1.045 164 K CB 0.632 33.292 32.500 0.267 0.000 0.902 164 K HN 0.443 nan 8.250 nan 0.000 0.478 165 P HA -0.230 nan 4.420 nan 0.000 0.218 165 P C 0.076 177.441 177.300 0.108 0.000 1.146 165 P CA 1.303 64.472 63.100 0.114 0.000 0.813 165 P CB 0.170 31.910 31.700 0.067 0.000 0.778 166 E N -2.439 117.828 120.200 0.112 0.000 2.476 166 E HA 0.047 4.401 4.350 0.007 0.000 0.191 166 E C 0.629 177.135 176.600 -0.156 0.000 1.064 166 E CA 0.406 56.795 56.400 -0.019 0.000 0.866 166 E CB -0.936 28.724 29.700 -0.067 0.000 0.952 166 E HN 0.258 nan 8.360 nan 0.000 0.492 167 F N -0.034 119.953 119.950 0.062 0.000 2.706 167 F HA 0.144 4.675 4.527 0.006 0.000 0.313 167 F C 1.787 177.636 175.800 0.082 0.000 1.096 167 F CA -0.260 57.781 58.000 0.070 0.000 1.219 167 F CB 0.735 39.787 39.000 0.088 0.000 1.051 167 F HN 0.055 nan 8.300 nan 0.000 0.568 168 V N -1.311 118.733 119.914 0.216 0.000 2.392 168 V HA -0.257 3.867 4.120 0.007 0.000 0.249 168 V C 2.252 178.419 176.094 0.122 0.000 1.059 168 V CA 1.815 64.220 62.300 0.176 0.000 1.051 168 V CB -0.569 31.331 31.823 0.129 0.000 0.658 168 V HN 0.090 nan 8.190 nan 0.000 0.455 169 K N 0.647 121.090 120.400 0.071 0.000 2.026 169 K HA 0.021 4.345 4.320 0.007 0.000 0.208 169 K C 2.064 178.691 176.600 0.046 0.000 1.048 169 K CA 1.972 58.283 56.287 0.039 0.000 0.929 169 K CB -0.599 31.901 32.500 -0.001 0.000 0.713 169 K HN 0.490 nan 8.250 nan 0.000 0.439 170 I N -0.179 120.428 120.570 0.062 0.000 2.142 170 I HA -0.189 3.985 4.170 0.007 0.000 0.240 170 I C 2.209 178.383 176.117 0.095 0.000 1.078 170 I CA 1.324 62.671 61.300 0.078 0.000 1.343 170 I CB -1.002 37.092 38.000 0.156 0.000 1.046 170 I HN -0.049 nan 8.210 nan 0.000 0.405 171 V N 0.319 120.319 119.914 0.143 0.000 3.174 171 V HA -0.072 4.052 4.120 0.007 0.000 0.254 171 V C 2.443 178.550 176.094 0.022 0.000 1.120 171 V CA 0.899 63.266 62.300 0.111 0.000 1.114 171 V CB -0.044 31.869 31.823 0.149 0.000 0.756 171 V HN 0.395 nan 8.190 nan 0.000 0.467 172 E N 0.683 120.926 120.200 0.072 0.000 2.077 172 E HA -0.196 4.158 4.350 0.007 0.000 0.193 172 E C -0.383 176.235 176.600 0.030 0.000 0.989 172 E CA 1.701 58.145 56.400 0.072 0.000 0.800 172 E CB -0.695 29.078 29.700 0.120 0.000 0.746 172 E HN 0.527 nan 8.360 nan 0.000 0.452 173 P HA -0.123 nan 4.420 nan 0.000 0.220 173 P C 1.233 178.554 177.300 0.036 0.000 1.148 173 P CA 1.065 64.185 63.100 0.032 0.000 0.803 173 P CB -0.041 31.677 31.700 0.030 0.000 0.782 174 L N -1.588 119.662 121.223 0.046 0.000 2.127 174 L HA 0.048 4.392 4.340 0.007 0.000 0.203 174 L C 1.269 178.163 176.870 0.040 0.000 1.080 174 L CA 0.408 55.326 54.840 0.130 0.000 0.768 174 L CB -0.639 41.596 42.059 0.294 0.000 0.924 174 L HN -0.140 nan 8.230 nan 0.000 0.444 175 I N 1.491 121.925 120.570 -0.228 0.000 2.421 175 I HA 0.050 4.224 4.170 0.007 0.000 0.291 175 I C 0.475 176.507 176.117 -0.141 0.000 1.089 175 I CA 0.086 61.132 61.300 -0.424 0.000 1.354 175 I CB 0.422 37.936 38.000 -0.809 0.000 1.413 175 I HN 0.247 nan 8.210 nan 0.000 0.513 176 T N 0.165 114.685 114.554 -0.056 0.000 2.864 176 T HA 0.312 4.666 4.350 0.007 0.000 0.289 176 T C 0.630 175.333 174.700 0.005 0.000 1.082 176 T CA -0.674 61.423 62.100 -0.004 0.000 1.009 176 T CB 1.693 70.570 68.868 0.015 0.000 1.234 176 T HN 0.461 nan 8.240 nan 0.000 0.526 177 T N -0.116 114.441 114.554 0.005 0.000 3.219 177 T HA 0.246 4.600 4.350 0.007 0.000 0.249 177 T C 2.118 176.776 174.700 -0.070 0.000 1.099 177 T CA 0.208 62.298 62.100 -0.016 0.000 0.988 177 T CB -0.693 68.177 68.868 0.003 0.000 0.999 177 T HN 0.874 nan 8.240 nan 0.000 0.550 178 G N 3.287 112.066 108.800 -0.035 0.000 2.681 178 G HA2 -0.236 3.728 3.960 0.007 0.000 0.220 178 G HA3 -0.236 3.728 3.960 0.007 0.000 0.220 178 G C -0.617 174.270 174.900 -0.023 0.000 1.210 178 G CA 0.916 45.995 45.100 -0.036 0.000 0.783 178 G HN 0.439 nan 8.290 nan 0.000 0.609 179 P HA 0.026 nan 4.420 nan 0.000 0.217 179 P C 2.118 179.475 177.300 0.096 0.000 1.151 179 P CA 0.630 63.777 63.100 0.078 0.000 0.828 179 P CB -0.126 31.664 31.700 0.150 0.000 0.788 180 L N -1.001 120.271 121.223 0.081 0.000 2.093 180 L HA -0.127 4.217 4.340 0.007 0.000 0.208 180 L C 2.470 179.357 176.870 0.028 0.000 1.085 180 L CA 1.506 56.407 54.840 0.101 0.000 0.755 180 L CB -1.056 41.066 42.059 0.105 0.000 0.904 180 L HN -0.043 nan 8.230 nan 0.000 0.435 181 A N 0.146 122.850 122.820 -0.192 0.000 1.898 181 A HA 0.069 4.393 4.320 0.007 0.000 0.216 181 A C 1.656 179.207 177.584 -0.055 0.000 1.181 181 A CA 0.966 52.775 52.037 -0.380 0.000 0.620 181 A CB -0.577 18.019 19.000 -0.674 0.000 0.819 181 A HN 0.346 nan 8.150 nan 0.000 0.442 185 D N 0.940 121.430 120.400 0.150 0.000 2.117 185 D HA 0.051 4.696 4.640 0.007 0.000 0.197 185 D C 1.980 178.322 176.300 0.070 0.000 0.987 185 D CA 2.167 56.232 54.000 0.108 0.000 0.829 185 D CB -0.034 40.820 40.800 0.090 0.000 0.961 185 D HN 0.520 nan 8.370 nan 0.000 0.460 186 A N 0.032 122.885 122.820 0.055 0.000 1.902 186 A HA -0.106 4.218 4.320 0.007 0.000 0.217 186 A C 2.379 179.970 177.584 0.011 0.000 1.181 186 A CA 1.044 53.100 52.037 0.033 0.000 0.623 186 A CB -0.726 18.295 19.000 0.035 0.000 0.818 186 A HN 0.354 nan 8.150 nan 0.000 0.443 187 I N -0.469 120.094 120.570 -0.012 0.000 2.202 187 I HA -0.208 3.966 4.170 0.007 0.000 0.242 187 I C 2.707 178.826 176.117 0.004 0.000 1.091 187 I CA 1.341 62.606 61.300 -0.058 0.000 1.368 187 I CB -0.339 37.527 38.000 -0.222 0.000 1.058 187 I HN 0.233 nan 8.210 nan 0.000 0.410 188 S N 0.695 116.427 115.700 0.054 0.000 2.365 188 S HA -0.225 4.249 4.470 0.007 0.000 0.225 188 S C 1.967 176.590 174.600 0.038 0.000 1.039 188 S CA 1.397 59.636 58.200 0.066 0.000 1.033 188 S CB -0.242 63.012 63.200 0.090 0.000 0.887 188 S HN 0.341 nan 8.310 nan 0.000 0.447 189 K N 0.808 121.225 120.400 0.029 0.000 2.020 189 K HA -0.094 4.231 4.320 0.007 0.000 0.212 189 K C 2.144 178.739 176.600 -0.008 0.000 1.050 189 K CA 1.161 57.455 56.287 0.012 0.000 0.929 189 K CB -0.589 31.919 32.500 0.012 0.000 0.714 189 K HN 0.288 nan 8.250 nan 0.000 0.443 190 L N 0.865 122.080 121.223 -0.012 0.000 1.997 190 L HA -0.283 4.061 4.340 0.007 0.000 0.216 190 L C 2.408 179.256 176.870 -0.036 0.000 1.074 190 L CA 1.458 56.279 54.840 -0.032 0.000 0.763 190 L CB -0.365 41.670 42.059 -0.039 0.000 0.890 190 L HN 0.056 nan 8.230 nan 0.000 0.434 191 V N -0.211 119.694 119.914 -0.016 0.000 2.307 191 V HA -0.287 3.837 4.120 0.007 0.000 0.245 191 V C 2.317 178.424 176.094 0.021 0.000 1.045 191 V CA 1.626 63.926 62.300 0.001 0.000 1.024 191 V CB -0.370 31.467 31.823 0.024 0.000 0.651 191 V HN 0.359 nan 8.190 nan 0.000 0.449 192 L N -0.402 120.836 121.223 0.024 0.000 2.083 192 L HA -0.127 4.217 4.340 0.007 0.000 0.209 192 L C 1.273 178.133 176.870 -0.017 0.000 1.083 192 L CA 0.972 55.835 54.840 0.038 0.000 0.752 192 L CB -0.502 41.580 42.059 0.037 0.000 0.899 192 L HN 0.266 nan 8.230 nan 0.000 0.433 193 E N 0.511 120.659 120.200 -0.086 0.000 2.127 193 E HA -0.038 4.316 4.350 0.007 0.000 0.295 193 E C -0.272 176.181 176.600 -0.244 0.000 1.155 193 E CA -0.100 56.169 56.400 -0.218 0.000 1.201 193 E CB -0.615 29.000 29.700 -0.141 0.000 1.083 193 E HN 0.329 nan 8.360 nan 0.000 0.472 194 H N 0.679 119.741 119.070 -0.013 0.000 3.426 194 H HA -0.024 4.537 4.556 0.007 0.000 0.218 194 H C 0.480 175.791 175.328 -0.028 0.000 0.938 194 H CA 0.207 56.243 56.048 -0.019 0.000 1.380 194 H CB -0.008 29.746 29.762 -0.013 0.000 1.571 194 H HN 0.162 nan 8.280 nan 0.000 0.524 195 K N 2.076 122.485 120.400 0.015 0.000 2.646 195 K HA 0.490 4.814 4.320 0.007 0.000 0.270 195 K C 0.194 176.790 176.600 -0.006 0.000 1.026 195 K CA -0.779 55.501 56.287 -0.012 0.000 1.043 195 K CB 1.090 33.552 32.500 -0.064 0.000 1.383 195 K HN 0.511 nan 8.250 nan 0.000 0.513 196 S N -0.673 115.002 115.700 -0.042 0.000 2.841 196 S HA 0.380 4.854 4.470 0.007 0.000 0.318 196 S C -0.999 173.549 174.600 -0.087 0.000 1.127 196 S CA -0.774 57.398 58.200 -0.046 0.000 0.883 196 S CB 1.077 64.258 63.200 -0.031 0.000 1.271 196 S HN 0.365 nan 8.310 nan 0.000 0.567 197 K N 0.000 120.355 120.400 -0.075 0.000 2.780 197 K HA 0.000 4.324 4.320 0.007 0.000 0.191 197 K CA 0.000 56.229 56.287 -0.096 0.000 0.838 197 K CB 0.000 32.463 32.500 -0.062 0.000 1.064 197 K HN 0.000 nan 8.250 nan 0.000 0.543