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 1r1s_1_G DATA FIRST_RESID 50 DATA SEQUENCE GSFIDIEFPE WFHEGLSRHQ AENLLMGKDI GFFIIRASQS SPGDFSISVR DATA SEQUENCE HEDDVQHFKV MRDTKGNYFL WTEKFPSLNK LVDYYRTTSI SKQKQVFLRD 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 50 G HA2 0.000 nan 3.960 nan 0.000 0.244 50 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 50 G C 0.000 174.965 174.900 0.108 0.000 0.946 50 G CA 0.000 45.314 45.100 0.357 0.000 0.502 51 S N -0.376 115.299 115.700 -0.041 0.000 3.315 51 S HA -0.260 4.204 4.470 -0.010 0.000 0.294 51 S C 1.432 175.969 174.600 -0.106 0.000 0.856 51 S CA 0.613 58.605 58.200 -0.347 0.000 1.370 51 S CB -1.689 61.166 63.200 -0.577 0.000 1.080 51 S HN 1.038 nan 8.310 nan 0.000 0.483 52 F N 3.248 123.250 119.950 0.086 0.000 2.323 52 F HA -0.157 4.364 4.527 -0.010 0.000 0.301 52 F C 2.251 178.088 175.800 0.062 0.000 1.060 52 F CA 0.841 58.913 58.000 0.120 0.000 1.398 52 F CB -1.178 37.914 39.000 0.154 0.000 1.075 52 F HN 0.862 nan 8.300 nan 0.000 0.540 53 I N 0.002 120.585 120.570 0.022 0.000 3.536 53 I HA -0.329 3.835 4.170 -0.010 0.000 0.303 53 I C -0.436 175.697 176.117 0.027 0.000 0.880 53 I CA 1.574 62.882 61.300 0.013 0.000 1.742 53 I CB -0.867 37.134 38.000 0.002 0.000 1.329 53 I HN 0.340 nan 8.210 nan 0.000 0.479 54 D N -1.245 119.181 120.400 0.043 0.000 3.474 54 D HA 0.289 4.923 4.640 -0.010 0.000 0.206 54 D C 0.270 176.602 176.300 0.054 0.000 1.415 54 D CA -0.002 54.023 54.000 0.041 0.000 1.335 54 D CB -0.270 40.549 40.800 0.031 0.000 1.215 54 D HN 0.168 nan 8.370 nan 0.000 0.753 55 I N -0.240 120.377 120.570 0.080 0.000 3.903 55 I HA 0.292 4.457 4.170 -0.010 0.000 0.270 55 I C 0.023 176.236 176.117 0.161 0.000 1.104 55 I CA 0.394 61.751 61.300 0.094 0.000 1.349 55 I CB 0.675 38.714 38.000 0.065 0.000 1.793 55 I HN -0.070 nan 8.210 nan 0.000 0.407 56 E N -0.706 119.626 120.200 0.220 0.000 2.460 56 E HA 0.302 4.646 4.350 -0.010 0.000 0.277 56 E C -1.678 175.169 176.600 0.411 0.000 1.010 56 E CA -0.908 55.689 56.400 0.328 0.000 0.838 56 E CB 2.686 32.516 29.700 0.217 0.000 1.448 56 E HN -0.040 nan 8.360 nan 0.000 0.462 57 F N 3.039 123.184 119.950 0.326 0.000 2.384 57 F HA 0.357 4.898 4.527 0.023 0.000 0.338 57 F C -1.620 174.189 175.800 0.016 0.000 1.103 57 F CA -1.394 56.761 58.000 0.258 0.000 1.157 57 F CB 1.026 40.286 39.000 0.434 0.000 1.167 57 F HN 0.189 nan 8.300 nan 0.000 0.529 58 P HA 0.132 nan 4.420 nan 0.000 0.263 58 P C -0.163 176.380 177.300 -1.261 0.000 1.448 58 P CA 0.265 62.312 63.100 -1.756 0.000 0.983 58 P CB 0.165 30.777 31.700 -1.813 0.000 1.481 59 E N 0.102 119.920 120.200 -0.637 0.000 2.347 59 E HA -0.078 4.266 4.350 -0.010 0.000 0.196 59 E C 1.504 177.921 176.600 -0.306 0.000 1.008 59 E CA 0.583 56.718 56.400 -0.441 0.000 0.852 59 E CB -0.413 29.162 29.700 -0.209 0.000 0.783 59 E HN 0.556 nan 8.360 nan 0.000 0.505 60 W N 1.499 122.729 121.300 -0.118 0.000 2.825 60 W HA 0.039 4.736 4.660 0.061 0.000 0.243 60 W C -0.006 176.598 176.519 0.141 0.000 1.293 60 W CA -0.148 57.213 57.345 0.026 0.000 1.403 60 W CB -0.638 28.875 29.460 0.089 0.000 1.134 60 W HN -0.105 nan 8.180 nan 0.000 0.666 61 F N -0.062 119.675 119.950 -0.355 0.000 2.588 61 F HA 0.545 5.039 4.527 -0.056 0.000 0.314 61 F C -0.432 175.298 175.800 -0.118 0.000 1.069 61 F CA -2.041 55.852 58.000 -0.179 0.000 0.931 61 F CB 0.654 39.456 39.000 -0.331 0.000 1.260 61 F HN -0.217 nan 8.300 nan 0.000 0.465 62 H N 2.495 121.578 119.070 0.022 0.000 2.846 62 H HA 0.211 4.757 4.556 -0.017 0.000 0.278 62 H C -0.480 174.803 175.328 -0.074 0.000 1.117 62 H CA -0.301 55.694 56.048 -0.088 0.000 1.406 62 H CB 0.515 30.277 29.762 0.001 0.000 1.445 62 H HN 0.952 nan 8.280 nan 0.000 0.469 63 E N 2.622 122.800 120.200 -0.038 0.000 2.415 63 E HA 0.204 4.548 4.350 -0.010 0.000 0.263 63 E C 0.860 177.529 176.600 0.115 0.000 0.995 63 E CA 0.934 57.322 56.400 -0.020 0.000 0.915 63 E CB 0.114 29.680 29.700 -0.224 0.000 0.951 63 E HN 0.958 nan 8.360 nan 0.000 0.449 64 G N 3.345 112.191 108.800 0.077 0.000 2.176 64 G HA2 -0.278 3.676 3.960 -0.010 0.000 0.253 64 G HA3 -0.278 3.676 3.960 -0.010 0.000 0.253 64 G C -0.128 174.750 174.900 -0.038 0.000 0.979 64 G CA 0.127 45.239 45.100 0.021 0.000 0.641 64 G HN 0.506 nan 8.290 nan 0.000 0.530 65 L N 2.813 123.985 121.223 -0.084 0.000 2.319 65 L HA 0.650 4.984 4.340 -0.010 0.000 0.280 65 L C 1.152 177.978 176.870 -0.074 0.000 1.099 65 L CA 0.366 55.104 54.840 -0.170 0.000 0.828 65 L CB 1.159 43.032 42.059 -0.309 0.000 1.150 65 L HN 0.541 nan 8.230 nan 0.000 0.442 66 S N 4.422 120.080 115.700 -0.070 0.000 2.669 66 S HA 0.366 4.830 4.470 -0.010 0.000 0.270 66 S C 1.185 175.746 174.600 -0.065 0.000 1.225 66 S CA -0.365 57.799 58.200 -0.059 0.000 0.991 66 S CB 1.039 64.221 63.200 -0.029 0.000 0.987 66 S HN 0.741 nan 8.310 nan 0.000 0.552 67 R N 0.022 120.439 120.500 -0.138 0.000 2.073 67 R HA -0.155 4.179 4.340 -0.010 0.000 0.234 67 R C 1.779 177.997 176.300 -0.136 0.000 1.134 67 R CA 1.751 57.724 56.100 -0.212 0.000 0.952 67 R CB -0.633 29.380 30.300 -0.478 0.000 0.850 67 R HN 0.830 nan 8.270 nan 0.000 0.433 68 H N 0.397 119.452 119.070 -0.026 0.000 2.395 68 H HA -0.030 4.521 4.556 -0.009 0.000 0.299 68 H C 2.118 177.451 175.328 0.008 0.000 1.070 68 H CA 1.471 57.519 56.048 0.000 0.000 1.356 68 H CB -0.106 29.643 29.762 -0.020 0.000 1.401 68 H HN 0.424 nan 8.280 nan 0.000 0.524 69 Q N 0.336 120.195 119.800 0.098 0.000 2.061 69 Q HA -0.107 4.227 4.340 -0.010 0.000 0.204 69 Q C 2.575 178.588 176.000 0.021 0.000 0.984 69 Q CA 1.357 57.177 55.803 0.029 0.000 0.846 69 Q CB -0.125 28.594 28.738 -0.032 0.000 0.902 69 Q HN 0.402 nan 8.270 nan 0.000 0.421 70 A N 1.465 124.302 122.820 0.029 0.000 1.917 70 A HA -0.297 4.017 4.320 -0.010 0.000 0.219 70 A C 1.863 179.507 177.584 0.100 0.000 1.182 70 A CA 1.921 53.999 52.037 0.068 0.000 0.633 70 A CB -0.563 18.512 19.000 0.126 0.000 0.819 70 A HN 0.406 nan 8.150 nan 0.000 0.448 71 E N -0.545 119.741 120.200 0.142 0.000 2.077 71 E HA -0.195 4.149 4.350 -0.010 0.000 0.193 71 E C 2.055 178.706 176.600 0.084 0.000 0.989 71 E CA 0.950 57.425 56.400 0.125 0.000 0.800 71 E CB -0.312 29.503 29.700 0.191 0.000 0.746 71 E HN 0.725 nan 8.360 nan 0.000 0.452 72 N N 0.700 119.446 118.700 0.076 0.000 2.104 72 N HA -0.182 4.552 4.740 -0.010 0.000 0.190 72 N C 1.785 177.314 175.510 0.032 0.000 1.024 72 N CA 0.862 53.939 53.050 0.045 0.000 0.853 72 N CB 0.078 38.587 38.487 0.035 0.000 1.008 72 N HN 0.062 nan 8.380 nan 0.000 0.424 73 L N 1.218 122.461 121.223 0.034 0.000 2.072 73 L HA 0.025 4.359 4.340 -0.010 0.000 0.205 73 L C 2.228 179.111 176.870 0.022 0.000 1.079 73 L CA 1.020 55.876 54.840 0.025 0.000 0.752 73 L CB -0.785 41.294 42.059 0.035 0.000 0.906 73 L HN 0.210 nan 8.230 nan 0.000 0.436 74 L N -1.917 119.335 121.223 0.049 0.000 2.313 74 L HA -0.105 4.229 4.340 -0.010 0.000 0.214 74 L C 2.240 179.144 176.870 0.056 0.000 1.119 74 L CA 0.149 55.030 54.840 0.067 0.000 0.809 74 L CB -0.351 41.774 42.059 0.110 0.000 0.933 74 L HN 0.209 nan 8.230 nan 0.000 0.449 75 M N -0.355 119.272 119.600 0.045 0.000 2.358 75 M HA -0.059 4.415 4.480 -0.010 0.000 0.264 75 M C 1.923 178.236 176.300 0.021 0.000 1.064 75 M CA 1.144 56.468 55.300 0.040 0.000 1.093 75 M CB -1.308 31.314 32.600 0.036 0.000 1.401 75 M HN 0.250 nan 8.290 nan 0.000 0.440 76 G N -0.086 108.712 108.800 -0.003 0.000 3.233 76 G HA2 0.036 3.990 3.960 -0.010 0.000 0.227 76 G HA3 0.036 3.990 3.960 -0.010 0.000 0.227 76 G C 0.646 175.503 174.900 -0.072 0.000 1.175 76 G CA -0.087 44.995 45.100 -0.029 0.000 0.781 76 G HN 0.205 nan 8.290 nan 0.000 0.542 77 K N 0.529 120.891 120.400 -0.064 0.000 2.295 77 K HA 0.382 4.696 4.320 -0.010 0.000 0.239 77 K C -1.176 175.436 176.600 0.019 0.000 0.991 77 K CA -0.816 55.378 56.287 -0.154 0.000 0.845 77 K CB 1.518 33.834 32.500 -0.307 0.000 1.197 77 K HN -0.097 nan 8.250 nan 0.000 0.441 78 D N 0.518 120.971 120.400 0.090 0.000 2.357 78 D HA 0.175 4.809 4.640 -0.010 0.000 0.242 78 D C 0.208 176.723 176.300 0.358 0.000 1.153 78 D CA -0.145 54.004 54.000 0.249 0.000 0.918 78 D CB 0.450 41.430 40.800 0.300 0.000 1.181 78 D HN 0.254 nan 8.370 nan 0.000 0.435 79 I N 1.179 121.885 120.570 0.227 0.000 2.821 79 I HA 0.060 4.224 4.170 -0.010 0.000 0.294 79 I C 1.657 177.875 176.117 0.167 0.000 1.210 79 I CA 0.914 62.316 61.300 0.170 0.000 1.430 79 I CB -0.064 37.988 38.000 0.087 0.000 1.356 79 I HN 0.737 nan 8.210 nan 0.000 0.563 80 G N 4.942 113.832 108.800 0.150 0.000 2.218 80 G HA2 -0.253 3.701 3.960 -0.010 0.000 0.216 80 G HA3 -0.253 3.701 3.960 -0.010 0.000 0.216 80 G C 0.143 175.140 174.900 0.162 0.000 0.994 80 G CA -0.687 44.464 45.100 0.084 0.000 0.637 80 G HN 0.430 nan 8.290 nan 0.000 0.505 81 F N 1.211 121.292 119.950 0.218 0.000 2.410 81 F HA 0.635 5.154 4.527 -0.013 0.000 0.334 81 F C 0.732 176.732 175.800 0.334 0.000 1.134 81 F CA 0.463 58.611 58.000 0.247 0.000 1.227 81 F CB 0.648 39.725 39.000 0.128 0.000 1.194 81 F HN 0.277 nan 8.300 nan 0.000 0.571 82 F N 1.071 121.191 119.950 0.284 0.000 2.686 82 F HA 0.811 5.332 4.527 -0.010 0.000 0.311 82 F C -1.899 174.030 175.800 0.215 0.000 1.128 82 F CA -1.828 56.295 58.000 0.207 0.000 0.946 82 F CB 0.990 40.074 39.000 0.139 0.000 1.336 82 F HN 0.194 nan 8.300 nan 0.000 0.457 83 I N 2.939 123.651 120.570 0.236 0.000 2.619 83 I HA 0.438 4.602 4.170 -0.010 0.000 0.292 83 I C -0.975 175.353 176.117 0.352 0.000 1.100 83 I CA -0.768 60.638 61.300 0.177 0.000 1.043 83 I CB 2.272 40.378 38.000 0.176 0.000 1.239 83 I HN 0.538 nan 8.210 nan 0.000 0.420 84 I N 6.005 126.807 120.570 0.386 0.000 2.392 84 I HA 0.521 4.686 4.170 -0.010 0.000 0.295 84 I C -0.266 176.139 176.117 0.480 0.000 0.985 84 I CA -0.573 61.007 61.300 0.468 0.000 1.221 84 I CB 1.579 39.898 38.000 0.533 0.000 1.366 84 I HN 0.637 nan 8.210 nan 0.000 0.467 85 R N 4.235 125.016 120.500 0.468 0.000 2.739 85 R HA 0.753 5.087 4.340 -0.010 0.000 0.271 85 R C -1.184 175.215 176.300 0.164 0.000 1.010 85 R CA -0.986 55.347 56.100 0.388 0.000 0.897 85 R CB 1.546 31.976 30.300 0.216 0.000 1.236 85 R HN 0.540 nan 8.270 nan 0.000 0.466 86 A N 1.785 124.517 122.820 -0.147 0.000 2.476 86 A HA 0.172 4.486 4.320 -0.010 0.000 0.275 86 A C 0.411 177.827 177.584 -0.279 0.000 1.133 86 A CA 0.017 51.692 52.037 -0.603 0.000 0.797 86 A CB 0.131 18.862 19.000 -0.448 0.000 1.081 86 A HN 0.656 nan 8.150 nan 0.000 0.510 87 S N 1.795 117.332 115.700 -0.272 0.000 2.563 87 S HA 0.025 4.489 4.470 -0.010 0.000 0.294 87 S C 1.226 175.737 174.600 -0.149 0.000 1.279 87 S CA 0.402 58.505 58.200 -0.161 0.000 1.069 87 S CB 0.174 63.292 63.200 -0.136 0.000 0.828 87 S HN 0.732 nan 8.310 nan 0.000 0.497 88 Q N 3.046 122.778 119.800 -0.113 0.000 2.392 88 Q HA 0.049 4.383 4.340 -0.010 0.000 0.219 88 Q C 2.062 178.010 176.000 -0.086 0.000 0.895 88 Q CA 0.617 56.365 55.803 -0.092 0.000 0.929 88 Q CB -0.120 28.574 28.738 -0.073 0.000 1.077 88 Q HN 0.842 nan 8.270 nan 0.000 0.532 89 S N 0.391 116.033 115.700 -0.096 0.000 2.423 89 S HA 0.012 4.476 4.470 -0.010 0.000 0.231 89 S C 1.063 175.617 174.600 -0.077 0.000 1.014 89 S CA 0.339 58.487 58.200 -0.087 0.000 0.965 89 S CB 0.083 63.222 63.200 -0.101 0.000 0.785 89 S HN 0.068 nan 8.310 nan 0.000 0.495 90 S N 3.247 118.895 115.700 -0.086 0.000 2.259 90 S HA 0.430 4.894 4.470 -0.010 0.000 0.181 90 S C -2.954 171.588 174.600 -0.098 0.000 1.589 90 S CA -1.158 56.993 58.200 -0.081 0.000 1.234 90 S CB 1.281 64.434 63.200 -0.078 0.000 1.119 90 S HN 0.285 nan 8.310 nan 0.000 0.458 91 P HA 0.222 nan 4.420 nan 0.000 0.262 91 P C 1.037 178.279 177.300 -0.096 0.000 1.182 91 P CA 1.095 64.135 63.100 -0.100 0.000 0.761 91 P CB 0.300 31.959 31.700 -0.069 0.000 0.795 92 G N 1.643 110.364 108.800 -0.132 0.000 2.201 92 G HA2 -0.135 3.819 3.960 -0.010 0.000 0.212 92 G HA3 -0.135 3.819 3.960 -0.010 0.000 0.212 92 G C -0.206 174.635 174.900 -0.098 0.000 0.994 92 G CA -0.339 44.704 45.100 -0.095 0.000 0.644 92 G HN 0.515 nan 8.290 nan 0.000 0.508 93 D N -0.609 119.700 120.400 -0.152 0.000 2.392 93 D HA 0.773 5.407 4.640 -0.010 0.000 0.246 93 D C -0.556 175.595 176.300 -0.248 0.000 1.013 93 D CA -0.250 53.689 54.000 -0.101 0.000 0.993 93 D CB 1.301 42.061 40.800 -0.066 0.000 1.219 93 D HN -0.001 nan 8.370 nan 0.000 0.538 94 F N -0.055 119.904 119.950 0.014 0.000 2.538 94 F HA 0.449 4.952 4.527 -0.040 0.000 0.325 94 F C 0.400 176.236 175.800 0.060 0.000 1.066 94 F CA -0.371 57.655 58.000 0.044 0.000 0.946 94 F CB 1.963 41.029 39.000 0.111 0.000 1.199 94 F HN -0.030 nan 8.300 nan 0.000 0.473 95 S N 2.492 118.362 115.700 0.283 0.000 2.542 95 S HA 0.679 5.143 4.470 -0.010 0.000 0.293 95 S C -0.910 173.873 174.600 0.304 0.000 1.089 95 S CA -0.640 57.694 58.200 0.224 0.000 0.961 95 S CB 1.575 64.859 63.200 0.140 0.000 1.062 95 S HN 0.351 nan 8.310 nan 0.000 0.483 96 I N 2.324 123.076 120.570 0.303 0.000 2.355 96 I HA 0.346 4.511 4.170 -0.010 0.000 0.288 96 I C -0.278 176.062 176.117 0.371 0.000 0.999 96 I CA -0.337 61.167 61.300 0.340 0.000 1.163 96 I CB 1.673 39.820 38.000 0.246 0.000 1.316 96 I HN 0.429 nan 8.210 nan 0.000 0.454 97 S N 5.483 121.378 115.700 0.323 0.000 2.489 97 S HA 0.719 5.183 4.470 -0.010 0.000 0.291 97 S C -0.305 174.437 174.600 0.236 0.000 1.151 97 S CA -0.661 57.640 58.200 0.168 0.000 1.082 97 S CB 2.082 65.358 63.200 0.126 0.000 1.019 97 S HN 0.341 nan 8.310 nan 0.000 0.492 98 V N 2.705 122.728 119.914 0.183 0.000 2.808 98 V HA 0.465 4.580 4.120 -0.010 0.000 0.308 98 V C -0.372 175.934 176.094 0.353 0.000 1.099 98 V CA -1.014 61.493 62.300 0.346 0.000 0.920 98 V CB 2.007 34.115 31.823 0.475 0.000 1.014 98 V HN 0.760 nan 8.190 nan 0.000 0.425 99 R N 3.033 123.747 120.500 0.356 0.000 2.288 99 R HA 0.363 4.697 4.340 -0.010 0.000 0.330 99 R C -0.232 176.316 176.300 0.413 0.000 1.069 99 R CA 0.347 56.636 56.100 0.316 0.000 0.941 99 R CB -0.400 30.060 30.300 0.267 0.000 0.998 99 R HN 0.772 nan 8.270 nan 0.000 0.452 100 H N 1.128 120.249 119.070 0.085 0.000 2.417 100 H HA 0.144 4.694 4.556 -0.010 0.000 0.325 100 H C 0.794 176.159 175.328 0.062 0.000 1.549 100 H CA -0.491 55.599 56.048 0.070 0.000 1.476 100 H CB 0.554 30.353 29.762 0.061 0.000 1.732 100 H HN 0.707 nan 8.280 nan 0.000 0.695 101 E N -0.180 120.113 120.200 0.154 0.000 2.077 101 E HA -0.169 4.175 4.350 -0.010 0.000 0.193 101 E C 0.036 176.693 176.600 0.095 0.000 0.989 101 E CA 1.612 58.071 56.400 0.099 0.000 0.800 101 E CB 0.217 29.956 29.700 0.065 0.000 0.746 101 E HN 0.570 nan 8.360 nan 0.000 0.452 102 D N -0.016 120.443 120.400 0.099 0.000 2.500 102 D HA 0.056 4.690 4.640 -0.010 0.000 0.218 102 D C -0.221 176.119 176.300 0.066 0.000 1.140 102 D CA 0.152 54.195 54.000 0.072 0.000 0.830 102 D CB 0.463 41.296 40.800 0.055 0.000 1.055 102 D HN 0.230 nan 8.370 nan 0.000 0.512 103 D N -0.741 119.704 120.400 0.076 0.000 2.636 103 D HA 0.301 4.936 4.640 -0.010 0.000 0.275 103 D C -0.466 175.847 176.300 0.021 0.000 1.130 103 D CA -0.958 53.066 54.000 0.040 0.000 1.031 103 D CB 1.347 42.156 40.800 0.015 0.000 1.451 103 D HN -0.311 nan 8.370 nan 0.000 0.505 104 V N 0.313 120.206 119.914 -0.035 0.000 2.439 104 V HA 0.386 4.500 4.120 -0.010 0.000 0.282 104 V C -0.015 175.841 176.094 -0.398 0.000 1.039 104 V CA -0.351 61.860 62.300 -0.149 0.000 0.913 104 V CB 0.860 32.628 31.823 -0.091 0.000 0.983 104 V HN 0.416 nan 8.190 nan 0.000 0.460 105 Q N 3.028 122.437 119.800 -0.651 0.000 2.399 105 Q HA 0.594 4.929 4.340 -0.010 0.000 0.276 105 Q C -1.261 174.341 176.000 -0.665 0.000 1.098 105 Q CA -0.835 54.549 55.803 -0.699 0.000 0.827 105 Q CB 2.562 30.768 28.738 -0.886 0.000 1.386 105 Q HN 0.752 nan 8.270 nan 0.000 0.443 106 H N 0.670 119.486 119.070 -0.424 0.000 2.637 106 H HA 0.462 5.011 4.556 -0.012 0.000 0.363 106 H C -1.212 173.776 175.328 -0.566 0.000 1.131 106 H CA -0.412 55.482 56.048 -0.258 0.000 1.183 106 H CB 1.149 30.816 29.762 -0.158 0.000 1.637 106 H HN 0.430 nan 8.280 nan 0.000 0.531 107 F N 0.890 120.867 119.950 0.045 0.000 2.546 107 F HA 0.321 4.841 4.527 -0.012 0.000 0.320 107 F C 0.389 176.152 175.800 -0.062 0.000 1.076 107 F CA -0.909 57.052 58.000 -0.065 0.000 0.928 107 F CB 2.157 41.084 39.000 -0.122 0.000 1.189 107 F HN 0.247 nan 8.300 nan 0.000 0.465 108 K N 2.074 122.488 120.400 0.024 0.000 2.213 108 K HA 0.605 4.919 4.320 -0.010 0.000 0.270 108 K C -1.290 175.284 176.600 -0.044 0.000 1.002 108 K CA -0.540 55.739 56.287 -0.013 0.000 0.868 108 K CB 1.330 33.784 32.500 -0.077 0.000 1.093 108 K HN 0.530 nan 8.250 nan 0.000 0.454 109 V N 6.135 126.057 119.914 0.014 0.000 2.439 109 V HA 0.097 4.211 4.120 -0.010 0.000 0.271 109 V C 0.280 176.291 176.094 -0.138 0.000 1.040 109 V CA -0.134 62.163 62.300 -0.004 0.000 1.002 109 V CB 0.701 32.609 31.823 0.142 0.000 1.000 109 V HN 0.786 nan 8.190 nan 0.000 0.477 110 M N 6.026 125.392 119.600 -0.390 0.000 2.367 110 M HA 0.608 5.082 4.480 -0.010 0.000 0.339 110 M C -0.090 175.749 176.300 -0.768 0.000 1.177 110 M CA -0.437 54.433 55.300 -0.717 0.000 1.068 110 M CB 1.636 33.423 32.600 -1.354 0.000 1.602 110 M HN 0.476 nan 8.290 nan 0.000 0.457 111 R N 1.233 121.459 120.500 -0.457 0.000 2.888 111 R HA 0.681 5.015 4.340 -0.010 0.000 0.266 111 R C -0.958 175.415 176.300 0.121 0.000 1.020 111 R CA -0.733 55.259 56.100 -0.180 0.000 0.963 111 R CB 1.468 31.659 30.300 -0.181 0.000 1.197 111 R HN 0.763 nan 8.270 nan 0.000 0.481 112 D N -2.304 118.195 120.400 0.166 0.000 2.531 112 D HA 0.177 4.811 4.640 -0.010 0.000 0.244 112 D C 0.659 176.980 176.300 0.036 0.000 1.090 112 D CA -0.582 53.505 54.000 0.144 0.000 0.989 112 D CB 0.632 41.529 40.800 0.161 0.000 1.433 112 D HN 0.419 nan 8.370 nan 0.000 0.492 113 T N -1.791 112.778 114.554 0.025 0.000 2.915 113 T HA -0.119 4.225 4.350 -0.010 0.000 0.269 113 T C 1.182 175.880 174.700 -0.003 0.000 1.071 113 T CA 0.908 63.011 62.100 0.005 0.000 1.132 113 T CB -0.343 68.528 68.868 0.005 0.000 0.878 113 T HN 0.394 nan 8.240 nan 0.000 0.479 114 K N 1.133 121.531 120.400 -0.003 0.000 2.525 114 K HA 0.369 4.683 4.320 -0.010 0.000 0.192 114 K C 1.549 178.147 176.600 -0.004 0.000 1.029 114 K CA 0.467 56.751 56.287 -0.005 0.000 1.029 114 K CB -0.342 32.152 32.500 -0.010 0.000 0.814 114 K HN 0.520 nan 8.250 nan 0.000 0.503 115 G N 0.696 109.480 108.800 -0.027 0.000 2.157 115 G HA2 -0.253 3.701 3.960 -0.010 0.000 0.248 115 G HA3 -0.253 3.701 3.960 -0.010 0.000 0.248 115 G C -0.271 174.561 174.900 -0.113 0.000 0.979 115 G CA -0.332 44.726 45.100 -0.069 0.000 0.650 115 G HN 0.276 nan 8.290 nan 0.000 0.529 116 N N -0.125 118.562 118.700 -0.022 0.000 2.444 116 N HA 0.460 5.194 4.740 -0.010 0.000 0.255 116 N C -0.373 175.139 175.510 0.004 0.000 1.255 116 N CA 0.463 53.567 53.050 0.090 0.000 0.933 116 N CB 0.319 38.878 38.487 0.121 0.000 1.143 116 N HN 0.339 nan 8.380 nan 0.000 0.453 117 Y N 0.206 120.703 120.300 0.329 0.000 2.409 117 Y HA 0.521 5.063 4.550 -0.014 0.000 0.343 117 Y C -0.185 176.067 175.900 0.587 0.000 0.973 117 Y CA -1.100 57.193 58.100 0.323 0.000 1.064 117 Y CB 1.151 39.727 38.460 0.193 0.000 1.207 117 Y HN 0.394 nan 8.280 nan 0.000 0.452 118 F N -0.564 119.589 119.950 0.338 0.000 2.693 118 F HA 0.630 5.153 4.527 -0.007 0.000 0.309 118 F C -1.299 174.618 175.800 0.195 0.000 1.129 118 F CA -1.399 56.802 58.000 0.335 0.000 0.948 118 F CB 0.820 39.938 39.000 0.197 0.000 1.315 118 F HN 0.309 nan 8.300 nan 0.000 0.447 119 L N -0.916 120.475 121.223 0.281 0.000 2.433 119 L HA 0.316 4.650 4.340 -0.010 0.000 0.200 119 L C 0.656 177.421 176.870 -0.176 0.000 1.059 119 L CA 0.313 55.075 54.840 -0.130 0.000 0.835 119 L CB 0.041 41.883 42.059 -0.361 0.000 1.076 119 L HN 0.721 nan 8.230 nan 0.000 0.481 120 W N 0.140 121.660 121.300 0.366 0.000 4.198 120 W HA 0.140 4.796 4.660 -0.007 0.000 0.630 120 W C 2.315 179.012 176.519 0.297 0.000 3.234 120 W CA 0.591 58.122 57.345 0.311 0.000 1.131 120 W CB -0.735 28.875 29.460 0.250 0.000 2.368 120 W HN -0.224 nan 8.180 nan 0.000 0.433 121 T N -1.369 113.448 114.554 0.438 0.000 3.034 121 T HA 0.135 4.479 4.350 -0.010 0.000 0.248 121 T C 0.029 174.717 174.700 -0.020 0.000 1.040 121 T CA 0.033 62.225 62.100 0.153 0.000 1.107 121 T CB -0.423 68.499 68.868 0.090 0.000 0.932 121 T HN -0.071 nan 8.240 nan 0.000 0.474 122 E N 1.985 122.190 120.200 0.008 0.000 2.324 122 E HA 0.442 4.786 4.350 -0.010 0.000 0.271 122 E C -0.491 175.834 176.600 -0.458 0.000 1.028 122 E CA 0.022 56.253 56.400 -0.282 0.000 0.890 122 E CB 0.657 30.126 29.700 -0.384 0.000 1.004 122 E HN 0.410 nan 8.360 nan 0.000 0.431 123 K N 2.313 122.335 120.400 -0.630 0.000 2.208 123 K HA 0.578 4.892 4.320 -0.010 0.000 0.247 123 K C -0.885 175.251 176.600 -0.774 0.000 0.953 123 K CA -0.771 55.230 56.287 -0.476 0.000 0.837 123 K CB 1.215 33.536 32.500 -0.298 0.000 1.131 123 K HN 0.320 nan 8.250 nan 0.000 0.431 124 F N 1.261 121.273 119.950 0.103 0.000 2.551 124 F HA 0.310 4.832 4.527 -0.008 0.000 0.316 124 F C -1.647 174.258 175.800 0.175 0.000 1.089 124 F CA -2.300 55.745 58.000 0.076 0.000 0.915 124 F CB 1.598 40.622 39.000 0.041 0.000 1.186 124 F HN 0.383 nan 8.300 nan 0.000 0.456 125 P HA -0.001 nan 4.420 nan 0.000 0.233 125 P C -0.169 177.283 177.300 0.254 0.000 1.167 125 P CA 0.717 63.960 63.100 0.238 0.000 0.770 125 P CB 0.309 32.080 31.700 0.119 0.000 0.837 126 S N -2.107 113.656 115.700 0.104 0.000 2.579 126 S HA 0.326 4.790 4.470 -0.010 0.000 0.272 126 S C 0.503 174.729 174.600 -0.624 0.000 1.141 126 S CA -0.865 57.152 58.200 -0.306 0.000 0.843 126 S CB 0.995 64.073 63.200 -0.203 0.000 1.122 126 S HN -0.104 nan 8.310 nan 0.000 0.468 127 L N 1.662 122.248 121.223 -1.061 0.000 2.093 127 L HA -0.078 4.256 4.340 -0.010 0.000 0.208 127 L C 2.479 179.064 176.870 -0.475 0.000 1.085 127 L CA 1.570 55.928 54.840 -0.804 0.000 0.755 127 L CB -0.542 41.018 42.059 -0.833 0.000 0.904 127 L HN 0.977 nan 8.230 nan 0.000 0.435 128 N N 0.002 118.457 118.700 -0.409 0.000 2.166 128 N HA -0.232 4.502 4.740 -0.010 0.000 0.186 128 N C 1.721 177.100 175.510 -0.217 0.000 1.019 128 N CA 1.149 54.039 53.050 -0.267 0.000 0.856 128 N CB 0.131 38.487 38.487 -0.218 0.000 0.993 128 N HN 0.385 nan 8.380 nan 0.000 0.426 129 K N 0.859 121.131 120.400 -0.214 0.000 2.057 129 K HA -0.087 4.227 4.320 -0.010 0.000 0.206 129 K C 2.170 178.518 176.600 -0.420 0.000 1.050 129 K CA 0.531 56.728 56.287 -0.150 0.000 0.935 129 K CB -0.160 32.353 32.500 0.022 0.000 0.715 129 K HN 0.171 nan 8.250 nan 0.000 0.439 130 L N 1.029 121.824 121.223 -0.712 0.000 1.990 130 L HA -0.250 4.085 4.340 -0.010 0.000 0.213 130 L C 2.115 178.640 176.870 -0.575 0.000 1.072 130 L CA 1.375 55.458 54.840 -1.261 0.000 0.755 130 L CB -0.242 41.415 42.059 -0.670 0.000 0.889 130 L HN -0.047 nan 8.230 nan 0.000 0.432 131 V N 0.071 119.786 119.914 -0.332 0.000 2.295 131 V HA -0.312 3.802 4.120 -0.010 0.000 0.246 131 V C 2.241 178.227 176.094 -0.179 0.000 1.049 131 V CA 2.110 64.282 62.300 -0.212 0.000 1.024 131 V CB -0.748 31.006 31.823 -0.115 0.000 0.648 131 V HN 0.520 nan 8.190 nan 0.000 0.447 132 D N -1.082 119.218 120.400 -0.166 0.000 2.104 132 D HA -0.229 4.405 4.640 -0.010 0.000 0.194 132 D C 1.932 178.161 176.300 -0.118 0.000 0.994 132 D CA 1.750 55.684 54.000 -0.109 0.000 0.830 132 D CB -0.366 40.392 40.800 -0.071 0.000 0.959 132 D HN 0.595 nan 8.370 nan 0.000 0.452 133 Y N -0.045 120.069 120.300 -0.309 0.000 2.165 133 Y HA -0.285 4.258 4.550 -0.011 0.000 0.286 133 Y C 1.708 177.362 175.900 -0.410 0.000 1.155 133 Y CA 1.599 59.494 58.100 -0.342 0.000 1.164 133 Y CB -0.326 37.862 38.460 -0.454 0.000 0.978 133 Y HN 0.048 nan 8.280 nan 0.000 0.513 134 Y N -0.320 119.921 120.300 -0.099 0.000 2.490 134 Y HA 0.077 4.620 4.550 -0.011 0.000 0.281 134 Y C 2.007 177.836 175.900 -0.118 0.000 1.174 134 Y CA -0.030 57.993 58.100 -0.129 0.000 1.295 134 Y CB 0.012 38.378 38.460 -0.157 0.000 1.062 134 Y HN 0.009 nan 8.280 nan 0.000 0.522 135 R N -0.679 119.779 120.500 -0.069 0.000 2.193 135 R HA -0.047 4.287 4.340 -0.010 0.000 0.213 135 R C 1.501 177.738 176.300 -0.106 0.000 1.055 135 R CA 1.724 57.793 56.100 -0.052 0.000 0.995 135 R CB -0.048 30.200 30.300 -0.086 0.000 0.893 135 R HN 0.313 nan 8.270 nan 0.000 0.459 136 T N -4.906 109.535 114.554 -0.187 0.000 3.087 136 T HA 0.168 4.512 4.350 -0.010 0.000 0.283 136 T C 0.351 174.873 174.700 -0.298 0.000 0.956 136 T CA -0.334 61.531 62.100 -0.391 0.000 0.894 136 T CB 0.911 69.584 68.868 -0.325 0.000 1.160 136 T HN -0.201 nan 8.240 nan 0.000 0.532 137 T N 2.130 116.602 114.554 -0.136 0.000 2.841 137 T HA 0.604 4.948 4.350 -0.010 0.000 0.283 137 T C -0.307 174.565 174.700 0.285 0.000 1.000 137 T CA -0.435 61.667 62.100 0.003 0.000 0.977 137 T CB 1.831 70.295 68.868 -0.672 0.000 0.979 137 T HN 0.228 nan 8.240 nan 0.000 0.446 138 S N 1.868 117.676 115.700 0.180 0.000 2.552 138 S HA 0.131 4.595 4.470 -0.010 0.000 0.289 138 S C 1.286 175.911 174.600 0.042 0.000 1.304 138 S CA -0.419 57.630 58.200 -0.250 0.000 1.063 138 S CB -0.108 62.843 63.200 -0.415 0.000 0.848 138 S HN 0.695 nan 8.310 nan 0.000 0.499 139 I N 3.963 124.460 120.570 -0.122 0.000 3.059 139 I HA 0.082 4.246 4.170 -0.010 0.000 0.270 139 I C 0.877 176.935 176.117 -0.098 0.000 1.238 139 I CA 0.299 61.393 61.300 -0.344 0.000 1.478 139 I CB 0.113 37.697 38.000 -0.694 0.000 1.097 139 I HN 0.541 nan 8.210 nan 0.000 0.455 140 S N 0.406 116.065 115.700 -0.068 0.000 2.541 140 S HA 0.232 4.696 4.470 -0.010 0.000 0.283 140 S C 0.911 175.469 174.600 -0.071 0.000 1.196 140 S CA -0.673 57.592 58.200 0.109 0.000 1.062 140 S CB 0.916 64.126 63.200 0.016 0.000 1.009 140 S HN 0.141 nan 8.310 nan 0.000 0.502 141 K N 2.628 122.959 120.400 -0.115 0.000 2.393 141 K HA 0.093 4.407 4.320 -0.010 0.000 0.193 141 K C 1.171 177.712 176.600 -0.100 0.000 1.026 141 K CA 0.277 56.413 56.287 -0.252 0.000 1.064 141 K CB 0.173 32.367 32.500 -0.510 0.000 0.833 141 K HN 0.578 nan 8.250 nan 0.000 0.521 142 Q N 0.685 120.478 119.800 -0.012 0.000 2.226 142 Q HA 0.081 4.415 4.340 -0.010 0.000 0.199 142 Q C 0.386 176.377 176.000 -0.016 0.000 0.945 142 Q CA 1.148 56.956 55.803 0.010 0.000 0.861 142 Q CB 0.249 29.029 28.738 0.070 0.000 0.953 142 Q HN 0.048 nan 8.270 nan 0.000 0.490 143 K N -0.284 120.093 120.400 -0.039 0.000 2.197 143 K HA 0.338 4.652 4.320 -0.010 0.000 0.247 143 K C -0.537 175.958 176.600 -0.174 0.000 1.077 143 K CA -0.659 55.579 56.287 -0.082 0.000 0.882 143 K CB 0.565 33.028 32.500 -0.062 0.000 1.396 143 K HN -0.262 nan 8.250 nan 0.000 0.482 144 Q N 1.162 120.831 119.800 -0.219 0.000 2.406 144 Q HA 0.345 4.679 4.340 -0.010 0.000 0.242 144 Q C -1.027 174.641 176.000 -0.555 0.000 1.036 144 Q CA -0.250 55.303 55.803 -0.415 0.000 0.904 144 Q CB 0.800 29.380 28.738 -0.263 0.000 1.244 144 Q HN 0.285 nan 8.270 nan 0.000 0.478 145 V N 4.827 124.309 119.914 -0.720 0.000 2.409 145 V HA 0.419 4.533 4.120 -0.010 0.000 0.290 145 V C -0.783 174.924 176.094 -0.646 0.000 1.017 145 V CA -0.662 61.297 62.300 -0.568 0.000 0.841 145 V CB 0.781 32.292 31.823 -0.519 0.000 1.003 145 V HN 0.465 nan 8.190 nan 0.000 0.426 146 F N 4.195 124.084 119.950 -0.102 0.000 2.436 146 F HA 0.573 5.094 4.527 -0.011 0.000 0.340 146 F C 0.460 176.186 175.800 -0.124 0.000 1.113 146 F CA -0.934 57.003 58.000 -0.106 0.000 1.022 146 F CB 1.237 40.176 39.000 -0.101 0.000 1.128 146 F HN 0.206 nan 8.300 nan 0.000 0.466 147 L N 4.768 126.003 121.223 0.020 0.000 2.483 147 L HA 0.374 4.709 4.340 -0.010 0.000 0.276 147 L C 0.133 176.997 176.870 -0.009 0.000 1.213 147 L CA -0.055 54.724 54.840 -0.101 0.000 0.843 147 L CB 0.302 42.065 42.059 -0.493 0.000 1.107 147 L HN 0.728 nan 8.230 nan 0.000 0.487 148 R N 0.655 121.177 120.500 0.035 0.000 2.629 148 R HA 0.591 4.925 4.340 -0.010 0.000 0.266 148 R C -1.998 174.139 176.300 -0.272 0.000 1.051 148 R CA -0.986 54.994 56.100 -0.200 0.000 0.895 148 R CB 1.921 31.912 30.300 -0.515 0.000 1.246 148 R HN 0.617 nan 8.270 nan 0.000 0.459 149 D N 0.000 120.316 120.400 -0.140 0.000 6.856 149 D HA 0.000 4.634 4.640 -0.010 0.000 0.175 149 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 149 D CB 0.000 40.727 40.800 -0.121 0.000 0.688 149 D HN 0.000 nan 8.370 nan 0.000 0.683