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 1r1q_1_B 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 3.958 3.960 -0.004 0.000 0.244 50 G C 0.000 174.852 174.900 -0.081 0.000 0.946 50 G CA 0.000 45.057 45.100 -0.071 0.000 0.502 51 S N -0.634 114.988 115.700 -0.130 0.000 2.655 51 S HA 0.542 5.009 4.470 -0.004 0.000 0.265 51 S C 1.449 175.901 174.600 -0.248 0.000 1.240 51 S CA 0.195 58.296 58.200 -0.164 0.000 0.986 51 S CB 0.674 63.718 63.200 -0.260 0.000 0.985 51 S HN 1.583 nan 8.310 nan 0.000 0.562 52 F N -0.326 119.475 119.950 -0.249 0.000 2.269 52 F HA 0.108 4.632 4.527 -0.004 0.000 0.301 52 F C 1.578 177.008 175.800 -0.617 0.000 1.082 52 F CA 0.574 58.358 58.000 -0.361 0.000 1.360 52 F CB -0.829 37.961 39.000 -0.350 0.000 1.041 52 F HN 0.429 nan 8.300 nan 0.000 0.512 53 I N 1.038 120.658 120.570 -1.583 0.000 2.202 53 I HA -0.233 3.935 4.170 -0.004 0.000 0.242 53 I C 2.112 177.877 176.117 -0.586 0.000 1.091 53 I CA 1.405 61.931 61.300 -1.290 0.000 1.368 53 I CB -0.659 36.760 38.000 -0.970 0.000 1.058 53 I HN 0.086 nan 8.210 nan 0.000 0.410 54 D N 1.101 121.252 120.400 -0.415 0.000 2.104 54 D HA -0.148 4.489 4.640 -0.004 0.000 0.194 54 D C 2.258 178.440 176.300 -0.196 0.000 0.994 54 D CA 1.584 55.438 54.000 -0.243 0.000 0.830 54 D CB -0.106 40.586 40.800 -0.181 0.000 0.959 54 D HN 0.348 nan 8.370 nan 0.000 0.452 55 I N 0.682 121.137 120.570 -0.192 0.000 2.296 55 I HA -0.136 4.031 4.170 -0.004 0.000 0.242 55 I C 2.122 178.188 176.117 -0.085 0.000 1.087 55 I CA 0.935 62.167 61.300 -0.113 0.000 1.393 55 I CB -0.014 37.938 38.000 -0.080 0.000 1.093 55 I HN -0.092 nan 8.210 nan 0.000 0.421 56 E N -0.074 120.069 120.200 -0.096 0.000 2.276 56 E HA 0.125 4.473 4.350 -0.004 0.000 0.193 56 E C 0.372 177.090 176.600 0.196 0.000 0.983 56 E CA 0.174 56.596 56.400 0.036 0.000 0.861 56 E CB 0.283 30.032 29.700 0.081 0.000 0.817 56 E HN 0.288 nan 8.360 nan 0.000 0.485 57 F N 1.681 121.480 119.950 -0.251 0.000 2.377 57 F HA 0.293 4.818 4.527 -0.003 0.000 0.328 57 F C -1.836 173.722 175.800 -0.404 0.000 1.094 57 F CA -3.132 54.636 58.000 -0.386 0.000 1.093 57 F CB 0.646 39.288 39.000 -0.597 0.000 1.214 57 F HN -0.221 nan 8.300 nan 0.000 0.518 58 P HA -0.047 nan 4.420 nan 0.000 0.269 58 P C 0.486 177.480 177.300 -0.509 0.000 1.217 58 P CA 0.036 62.774 63.100 -0.604 0.000 0.783 58 P CB 0.567 31.524 31.700 -1.239 0.000 0.898 59 E N 1.266 121.280 120.200 -0.311 0.000 2.233 59 E HA -0.182 4.166 4.350 -0.004 0.000 0.199 59 E C 1.562 178.080 176.600 -0.137 0.000 1.004 59 E CA 1.409 57.697 56.400 -0.187 0.000 0.819 59 E CB -0.213 29.453 29.700 -0.057 0.000 0.738 59 E HN 0.668 nan 8.360 nan 0.000 0.478 60 W N -1.378 119.895 121.300 -0.045 0.000 2.678 60 W HA 0.061 4.720 4.660 -0.001 0.000 0.256 60 W C 0.517 177.102 176.519 0.109 0.000 1.280 60 W CA -0.542 56.741 57.345 -0.104 0.000 1.345 60 W CB -0.790 28.340 29.460 -0.550 0.000 1.118 60 W HN -0.150 nan 8.180 nan 0.000 0.629 61 F N 3.275 123.266 119.950 0.067 0.000 2.390 61 F HA 0.289 4.815 4.527 -0.003 0.000 0.361 61 F C 0.541 176.380 175.800 0.064 0.000 1.124 61 F CA -0.412 57.702 58.000 0.191 0.000 1.149 61 F CB 0.397 39.362 39.000 -0.057 0.000 1.160 61 F HN -0.203 nan 8.300 nan 0.000 0.501 62 H N 4.515 123.811 119.070 0.377 0.000 2.457 62 H HA 0.160 4.714 4.556 -0.004 0.000 0.335 62 H C -0.589 174.895 175.328 0.259 0.000 1.115 62 H CA -0.753 55.434 56.048 0.231 0.000 1.219 62 H CB 1.924 31.770 29.762 0.139 0.000 1.471 62 H HN 0.593 nan 8.280 nan 0.000 0.491 63 E N 1.534 121.864 120.200 0.216 0.000 2.301 63 E HA 0.244 4.592 4.350 -0.004 0.000 0.275 63 E C 0.455 177.125 176.600 0.116 0.000 1.030 63 E CA -0.390 56.089 56.400 0.132 0.000 0.852 63 E CB 0.599 30.282 29.700 -0.029 0.000 1.060 63 E HN 0.926 nan 8.360 nan 0.000 0.401 64 G N 3.834 112.691 108.800 0.095 0.000 2.341 64 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.292 64 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.292 64 G C -0.343 174.598 174.900 0.067 0.000 1.021 64 G CA 0.628 45.766 45.100 0.063 0.000 0.905 64 G HN 0.390 nan 8.290 nan 0.000 0.508 65 L N 1.737 123.012 121.223 0.087 0.000 2.272 65 L HA 0.683 5.020 4.340 -0.004 0.000 0.289 65 L C 0.955 177.846 176.870 0.035 0.000 1.032 65 L CA -0.112 54.764 54.840 0.061 0.000 0.810 65 L CB 1.386 43.481 42.059 0.060 0.000 1.205 65 L HN 0.472 nan 8.230 nan 0.000 0.422 66 S N 4.299 120.015 115.700 0.027 0.000 2.600 66 S HA 0.229 4.697 4.470 -0.004 0.000 0.265 66 S C 1.282 175.887 174.600 0.008 0.000 1.325 66 S CA -0.085 58.126 58.200 0.019 0.000 1.002 66 S CB 0.747 63.975 63.200 0.047 0.000 0.921 66 S HN 0.810 nan 8.310 nan 0.000 0.554 67 R N 0.346 120.826 120.500 -0.034 0.000 2.103 67 R HA -0.254 4.084 4.340 -0.004 0.000 0.242 67 R C 2.202 178.504 176.300 0.004 0.000 1.142 67 R CA 2.249 58.288 56.100 -0.101 0.000 0.960 67 R CB -0.967 29.155 30.300 -0.296 0.000 0.858 67 R HN 0.968 nan 8.270 nan 0.000 0.439 68 H N 0.123 119.164 119.070 -0.048 0.000 2.321 68 H HA -0.077 4.477 4.556 -0.004 0.000 0.300 68 H C 2.049 177.381 175.328 0.006 0.000 1.087 68 H CA 2.294 58.335 56.048 -0.012 0.000 1.319 68 H CB -0.044 29.706 29.762 -0.021 0.000 1.379 68 H HN 0.358 nan 8.280 nan 0.000 0.501 69 Q N -0.215 119.553 119.800 -0.053 0.000 2.124 69 Q HA -0.109 4.229 4.340 -0.004 0.000 0.202 69 Q C 2.559 178.495 176.000 -0.106 0.000 0.977 69 Q CA 1.235 56.980 55.803 -0.098 0.000 0.850 69 Q CB -0.151 28.580 28.738 -0.012 0.000 0.901 69 Q HN 0.634 nan 8.270 nan 0.000 0.429 70 A N 1.380 124.168 122.820 -0.054 0.000 1.883 70 A HA -0.282 4.035 4.320 -0.004 0.000 0.217 70 A C 1.844 179.421 177.584 -0.012 0.000 1.186 70 A CA 1.781 53.799 52.037 -0.032 0.000 0.624 70 A CB -0.534 18.505 19.000 0.065 0.000 0.822 70 A HN 0.379 nan 8.150 nan 0.000 0.444 71 E N -0.268 119.941 120.200 0.016 0.000 2.058 71 E HA -0.196 4.152 4.350 -0.004 0.000 0.194 71 E C 1.858 178.410 176.600 -0.078 0.000 0.997 71 E CA 1.177 57.573 56.400 -0.006 0.000 0.801 71 E CB -0.262 29.450 29.700 0.020 0.000 0.746 71 E HN 0.576 nan 8.360 nan 0.000 0.450 72 N N 0.795 119.398 118.700 -0.162 0.000 2.188 72 N HA -0.129 4.609 4.740 -0.004 0.000 0.184 72 N C 1.986 177.439 175.510 -0.096 0.000 1.018 72 N CA 0.647 53.606 53.050 -0.151 0.000 0.858 72 N CB -0.071 38.277 38.487 -0.232 0.000 0.989 72 N HN 0.108 nan 8.380 nan 0.000 0.426 73 L N 1.231 122.397 121.223 -0.096 0.000 2.027 73 L HA -0.011 4.327 4.340 -0.004 0.000 0.206 73 L C 1.909 178.734 176.870 -0.074 0.000 1.074 73 L CA 1.467 56.256 54.840 -0.086 0.000 0.745 73 L CB -0.740 41.252 42.059 -0.112 0.000 0.898 73 L HN 0.060 nan 8.230 nan 0.000 0.433 74 L N -1.105 120.088 121.223 -0.049 0.000 2.313 74 L HA -0.073 4.265 4.340 -0.004 0.000 0.214 74 L C 2.363 179.230 176.870 -0.004 0.000 1.119 74 L CA 0.184 55.018 54.840 -0.010 0.000 0.809 74 L CB -0.450 41.636 42.059 0.046 0.000 0.933 74 L HN 0.299 nan 8.230 nan 0.000 0.449 75 M N -0.273 119.316 119.600 -0.018 0.000 2.267 75 M HA -0.095 4.383 4.480 -0.004 0.000 0.263 75 M C 2.094 178.383 176.300 -0.019 0.000 1.063 75 M CA 1.407 56.701 55.300 -0.010 0.000 1.090 75 M CB -1.468 31.120 32.600 -0.019 0.000 1.392 75 M HN 0.276 nan 8.290 nan 0.000 0.422 76 G N 0.044 108.817 108.800 -0.045 0.000 2.848 76 G HA2 -0.034 3.924 3.960 -0.004 0.000 0.208 76 G HA3 -0.034 3.924 3.960 -0.004 0.000 0.208 76 G C 0.747 175.588 174.900 -0.097 0.000 1.152 76 G CA 0.086 45.148 45.100 -0.063 0.000 0.789 76 G HN 0.342 nan 8.290 nan 0.000 0.531 77 K N 0.145 120.491 120.400 -0.090 0.000 2.306 77 K HA 0.340 4.658 4.320 -0.004 0.000 0.236 77 K C -0.988 175.646 176.600 0.057 0.000 1.013 77 K CA -0.903 55.294 56.287 -0.150 0.000 0.857 77 K CB 1.465 33.760 32.500 -0.343 0.000 1.214 77 K HN -0.082 nan 8.250 nan 0.000 0.449 78 D N 0.939 121.466 120.400 0.212 0.000 2.354 78 D HA 0.200 4.838 4.640 -0.004 0.000 0.247 78 D C 0.403 176.892 176.300 0.314 0.000 1.138 78 D CA -0.288 53.875 54.000 0.273 0.000 0.958 78 D CB 0.846 41.820 40.800 0.290 0.000 1.144 78 D HN 0.290 nan 8.370 nan 0.000 0.458 79 I N 0.656 121.329 120.570 0.171 0.000 2.906 79 I HA -0.064 4.104 4.170 -0.004 0.000 0.302 79 I C 1.671 177.829 176.117 0.069 0.000 1.220 79 I CA 1.007 62.367 61.300 0.101 0.000 1.441 79 I CB -0.037 37.991 38.000 0.048 0.000 1.336 79 I HN 0.759 nan 8.210 nan 0.000 0.565 80 G N 5.119 113.938 108.800 0.032 0.000 2.254 80 G HA2 -0.262 3.695 3.960 -0.004 0.000 0.225 80 G HA3 -0.262 3.695 3.960 -0.004 0.000 0.225 80 G C 0.261 175.186 174.900 0.041 0.000 1.003 80 G CA -0.647 44.437 45.100 -0.028 0.000 0.622 80 G HN 0.447 nan 8.290 nan 0.000 0.507 81 F N 1.508 121.537 119.950 0.131 0.000 2.563 81 F HA 0.505 5.031 4.527 -0.003 0.000 0.363 81 F C 0.868 176.801 175.800 0.222 0.000 1.123 81 F CA 0.960 59.053 58.000 0.155 0.000 1.307 81 F CB 0.336 39.377 39.000 0.069 0.000 1.115 81 F HN 0.331 nan 8.300 nan 0.000 0.592 82 F N 1.432 121.489 119.950 0.178 0.000 2.662 82 F HA 0.835 5.361 4.527 -0.002 0.000 0.312 82 F C -1.787 174.099 175.800 0.143 0.000 1.113 82 F CA -1.828 56.218 58.000 0.076 0.000 0.951 82 F CB 0.949 39.898 39.000 -0.085 0.000 1.344 82 F HN 0.190 nan 8.300 nan 0.000 0.462 83 I N 2.285 122.914 120.570 0.098 0.000 2.730 83 I HA 0.502 4.670 4.170 -0.004 0.000 0.298 83 I C -1.013 175.239 176.117 0.225 0.000 1.089 83 I CA -0.815 60.550 61.300 0.108 0.000 1.041 83 I CB 2.450 40.451 38.000 0.002 0.000 1.235 83 I HN 0.551 nan 8.210 nan 0.000 0.423 84 I N 5.401 126.101 120.570 0.217 0.000 2.404 84 I HA 0.539 4.706 4.170 -0.004 0.000 0.293 84 I C -0.507 175.593 176.117 -0.029 0.000 0.992 84 I CA -0.629 60.682 61.300 0.018 0.000 1.149 84 I CB 1.549 39.416 38.000 -0.223 0.000 1.315 84 I HN 0.588 nan 8.210 nan 0.000 0.446 85 R N 4.552 125.124 120.500 0.119 0.000 2.740 85 R HA 0.817 5.155 4.340 -0.004 0.000 0.273 85 R C -1.273 175.124 176.300 0.163 0.000 0.998 85 R CA -0.943 55.276 56.100 0.197 0.000 0.900 85 R CB 1.713 32.091 30.300 0.130 0.000 1.223 85 R HN 0.544 nan 8.270 nan 0.000 0.466 86 A N 1.730 124.568 122.820 0.031 0.000 2.454 86 A HA 0.231 4.549 4.320 -0.004 0.000 0.260 86 A C 0.315 177.767 177.584 -0.221 0.000 1.106 86 A CA -0.185 51.574 52.037 -0.462 0.000 0.780 86 A CB 0.619 19.417 19.000 -0.338 0.000 1.044 86 A HN 0.690 nan 8.150 nan 0.000 0.498 87 S N 1.601 117.158 115.700 -0.239 0.000 2.537 87 S HA 0.043 4.510 4.470 -0.004 0.000 0.286 87 S C 1.095 175.633 174.600 -0.105 0.000 1.299 87 S CA 0.039 58.164 58.200 -0.125 0.000 1.067 87 S CB 0.282 63.421 63.200 -0.102 0.000 0.864 87 S HN 0.754 nan 8.310 nan 0.000 0.494 88 Q N 2.601 122.359 119.800 -0.071 0.000 2.204 88 Q HA -0.028 4.310 4.340 -0.004 0.000 0.198 88 Q C 2.396 178.366 176.000 -0.050 0.000 0.946 88 Q CA 1.120 56.891 55.803 -0.053 0.000 0.859 88 Q CB -0.154 28.561 28.738 -0.038 0.000 0.946 88 Q HN 0.953 nan 8.270 nan 0.000 0.474 89 S N -0.141 115.525 115.700 -0.057 0.000 2.402 89 S HA -0.012 4.456 4.470 -0.004 0.000 0.229 89 S C 1.155 175.728 174.600 -0.046 0.000 1.021 89 S CA 0.526 58.695 58.200 -0.051 0.000 0.974 89 S CB 0.101 63.265 63.200 -0.059 0.000 0.800 89 S HN -0.026 nan 8.310 nan 0.000 0.484 90 S N 3.287 118.956 115.700 -0.052 0.000 2.252 90 S HA 0.470 4.938 4.470 -0.004 0.000 0.187 90 S C -2.902 171.667 174.600 -0.052 0.000 1.587 90 S CA -1.175 56.998 58.200 -0.044 0.000 1.215 90 S CB 1.227 64.402 63.200 -0.041 0.000 1.085 90 S HN 0.250 nan 8.310 nan 0.000 0.466 91 P HA 0.201 nan 4.420 nan 0.000 0.260 91 P C 0.978 178.256 177.300 -0.036 0.000 1.185 91 P CA 1.109 64.181 63.100 -0.047 0.000 0.763 91 P CB 0.318 32.002 31.700 -0.025 0.000 0.776 92 G N 1.996 110.760 108.800 -0.059 0.000 2.201 92 G HA2 -0.153 3.805 3.960 -0.004 0.000 0.212 92 G HA3 -0.153 3.805 3.960 -0.004 0.000 0.212 92 G C -0.041 174.859 174.900 0.000 0.000 0.994 92 G CA -0.441 44.654 45.100 -0.009 0.000 0.644 92 G HN 0.469 nan 8.290 nan 0.000 0.508 93 D N -0.247 120.118 120.400 -0.059 0.000 2.277 93 D HA 0.717 5.354 4.640 -0.004 0.000 0.250 93 D C -0.208 176.011 176.300 -0.135 0.000 1.032 93 D CA -0.105 53.892 54.000 -0.005 0.000 0.947 93 D CB 0.897 41.688 40.800 -0.015 0.000 1.159 93 D HN 0.029 nan 8.370 nan 0.000 0.460 94 F N 0.037 120.042 119.950 0.091 0.000 2.492 94 F HA 0.435 4.960 4.527 -0.004 0.000 0.327 94 F C 0.570 176.397 175.800 0.045 0.000 1.079 94 F CA -0.400 57.654 58.000 0.089 0.000 0.967 94 F CB 1.698 40.774 39.000 0.127 0.000 1.169 94 F HN 0.005 nan 8.300 nan 0.000 0.472 95 S N 2.584 118.402 115.700 0.197 0.000 2.542 95 S HA 0.684 5.152 4.470 -0.004 0.000 0.293 95 S C -0.841 173.860 174.600 0.168 0.000 1.089 95 S CA -0.662 57.625 58.200 0.145 0.000 0.961 95 S CB 1.610 64.865 63.200 0.092 0.000 1.062 95 S HN 0.348 nan 8.310 nan 0.000 0.483 96 I N 2.018 122.696 120.570 0.179 0.000 2.362 96 I HA 0.368 4.536 4.170 -0.004 0.000 0.289 96 I C -0.195 176.099 176.117 0.295 0.000 0.994 96 I CA -0.316 61.093 61.300 0.182 0.000 1.158 96 I CB 1.754 39.773 38.000 0.032 0.000 1.315 96 I HN 0.414 nan 8.210 nan 0.000 0.451 97 S N 5.182 121.044 115.700 0.270 0.000 2.462 97 S HA 0.667 5.135 4.470 -0.004 0.000 0.294 97 S C -0.364 174.366 174.600 0.218 0.000 1.144 97 S CA -0.614 57.715 58.200 0.215 0.000 1.088 97 S CB 1.896 65.228 63.200 0.221 0.000 1.009 97 S HN 0.327 nan 8.310 nan 0.000 0.484 98 V N 3.471 123.507 119.914 0.203 0.000 2.623 98 V HA 0.444 4.561 4.120 -0.004 0.000 0.304 98 V C -0.191 176.068 176.094 0.276 0.000 1.054 98 V CA -1.003 61.460 62.300 0.271 0.000 0.882 98 V CB 1.800 33.812 31.823 0.316 0.000 1.002 98 V HN 0.712 nan 8.190 nan 0.000 0.424 99 R N 3.200 123.828 120.500 0.213 0.000 2.404 99 R HA 0.271 4.609 4.340 -0.004 0.000 0.315 99 R C -0.375 176.022 176.300 0.162 0.000 1.032 99 R CA 0.592 56.808 56.100 0.192 0.000 0.992 99 R CB -0.521 29.892 30.300 0.188 0.000 0.959 99 R HN 0.770 nan 8.270 nan 0.000 0.428 100 H N 0.868 119.966 119.070 0.046 0.000 2.850 100 H HA 0.196 4.749 4.556 -0.005 0.000 0.297 100 H C 0.871 176.220 175.328 0.036 0.000 1.508 100 H CA -0.006 56.065 56.048 0.039 0.000 1.513 100 H CB 0.798 30.573 29.762 0.022 0.000 1.803 100 H HN 0.661 nan 8.280 nan 0.000 0.830 101 E N -0.212 120.086 120.200 0.163 0.000 2.106 101 E HA -0.135 4.213 4.350 -0.004 0.000 0.192 101 E C -0.130 176.516 176.600 0.077 0.000 0.984 101 E CA 1.717 58.173 56.400 0.092 0.000 0.806 101 E CB 0.146 29.887 29.700 0.070 0.000 0.750 101 E HN 0.515 nan 8.360 nan 0.000 0.458 102 D N 0.647 121.092 120.400 0.075 0.000 2.503 102 D HA 0.109 4.746 4.640 -0.004 0.000 0.218 102 D C -0.267 176.054 176.300 0.035 0.000 1.183 102 D CA 0.175 54.202 54.000 0.046 0.000 0.827 102 D CB 0.462 41.280 40.800 0.029 0.000 1.034 102 D HN 0.310 nan 8.370 nan 0.000 0.510 103 D N -1.205 119.223 120.400 0.046 0.000 2.865 103 D HA 0.178 4.816 4.640 -0.004 0.000 0.343 103 D C -1.068 175.243 176.300 0.018 0.000 1.372 103 D CA -0.749 53.259 54.000 0.014 0.000 0.862 103 D CB 1.169 41.954 40.800 -0.024 0.000 1.425 103 D HN -0.254 nan 8.370 nan 0.000 0.501 104 V N 0.361 120.251 119.914 -0.039 0.000 2.417 104 V HA 0.479 4.597 4.120 -0.004 0.000 0.291 104 V C -0.250 175.644 176.094 -0.333 0.000 1.024 104 V CA -0.543 61.702 62.300 -0.092 0.000 0.861 104 V CB 1.105 32.886 31.823 -0.069 0.000 0.985 104 V HN 0.408 nan 8.190 nan 0.000 0.436 105 Q N 3.227 122.785 119.800 -0.403 0.000 2.297 105 Q HA 0.604 4.942 4.340 -0.004 0.000 0.268 105 Q C -1.250 174.348 176.000 -0.669 0.000 1.045 105 Q CA -0.862 54.582 55.803 -0.597 0.000 0.861 105 Q CB 2.430 30.728 28.738 -0.732 0.000 1.344 105 Q HN 0.711 nan 8.270 nan 0.000 0.452 106 H N 0.782 119.669 119.070 -0.304 0.000 2.600 106 H HA 0.424 4.978 4.556 -0.003 0.000 0.357 106 H C -1.208 173.891 175.328 -0.381 0.000 1.106 106 H CA -0.380 55.565 56.048 -0.172 0.000 1.193 106 H CB 1.003 30.706 29.762 -0.098 0.000 1.594 106 H HN 0.443 nan 8.280 nan 0.000 0.526 107 F N 1.167 121.122 119.950 0.008 0.000 2.495 107 F HA 0.277 4.801 4.527 -0.005 0.000 0.327 107 F C 0.576 176.315 175.800 -0.101 0.000 1.103 107 F CA -0.852 57.076 58.000 -0.120 0.000 0.949 107 F CB 1.995 40.878 39.000 -0.195 0.000 1.142 107 F HN 0.249 nan 8.300 nan 0.000 0.457 108 K N 2.766 123.164 120.400 -0.004 0.000 2.227 108 K HA 0.506 4.824 4.320 -0.004 0.000 0.280 108 K C -1.062 175.502 176.600 -0.060 0.000 1.041 108 K CA -0.473 55.798 56.287 -0.027 0.000 0.905 108 K CB 0.983 33.438 32.500 -0.074 0.000 1.068 108 K HN 0.515 nan 8.250 nan 0.000 0.470 109 V N 6.671 126.591 119.914 0.010 0.000 2.421 109 V HA 0.026 4.144 4.120 -0.004 0.000 0.271 109 V C 0.507 176.535 176.094 -0.111 0.000 1.031 109 V CA -0.008 62.292 62.300 -0.000 0.000 1.032 109 V CB 0.356 32.273 31.823 0.156 0.000 1.009 109 V HN 0.804 nan 8.190 nan 0.000 0.477 110 M N 5.833 125.209 119.600 -0.373 0.000 2.359 110 M HA 0.621 5.099 4.480 -0.004 0.000 0.322 110 M C -0.047 175.887 176.300 -0.609 0.000 1.166 110 M CA -0.348 54.550 55.300 -0.670 0.000 1.067 110 M CB 1.262 33.013 32.600 -1.415 0.000 1.523 110 M HN 0.444 nan 8.290 nan 0.000 0.467 111 R N 0.963 121.247 120.500 -0.360 0.000 2.771 111 R HA 0.595 4.933 4.340 -0.004 0.000 0.274 111 R C -1.164 175.227 176.300 0.152 0.000 0.987 111 R CA -0.759 55.286 56.100 -0.090 0.000 0.908 111 R CB 1.592 31.833 30.300 -0.100 0.000 1.213 111 R HN 0.781 nan 8.270 nan 0.000 0.468 112 D N -1.976 118.525 120.400 0.169 0.000 2.585 112 D HA 0.205 4.843 4.640 -0.004 0.000 0.254 112 D C 0.749 177.070 176.300 0.034 0.000 1.067 112 D CA -0.564 53.513 54.000 0.128 0.000 1.090 112 D CB 0.419 41.297 40.800 0.129 0.000 1.408 112 D HN 0.404 nan 8.370 nan 0.000 0.554 113 T N -2.999 111.571 114.554 0.026 0.000 3.085 113 T HA -0.016 4.332 4.350 -0.004 0.000 0.263 113 T C 1.074 175.775 174.700 0.002 0.000 1.127 113 T CA 0.489 62.595 62.100 0.011 0.000 1.103 113 T CB -0.354 68.522 68.868 0.013 0.000 0.921 113 T HN 0.404 nan 8.240 nan 0.000 0.510 114 K N 1.067 121.466 120.400 -0.002 0.000 2.442 114 K HA 0.226 4.544 4.320 -0.004 0.000 0.198 114 K C 1.701 178.294 176.600 -0.012 0.000 1.042 114 K CA 0.488 56.771 56.287 -0.006 0.000 0.958 114 K CB -0.348 32.144 32.500 -0.013 0.000 0.766 114 K HN 0.533 nan 8.250 nan 0.000 0.474 115 G N 1.700 110.478 108.800 -0.037 0.000 2.141 115 G HA2 -0.217 3.741 3.960 -0.004 0.000 0.242 115 G HA3 -0.217 3.741 3.960 -0.004 0.000 0.242 115 G C -0.265 174.538 174.900 -0.162 0.000 0.982 115 G CA -0.307 44.734 45.100 -0.098 0.000 0.662 115 G HN 0.238 nan 8.290 nan 0.000 0.527 116 N N -0.226 118.434 118.700 -0.067 0.000 2.415 116 N HA 0.405 5.143 4.740 -0.004 0.000 0.248 116 N C -0.378 175.081 175.510 -0.084 0.000 1.271 116 N CA 0.455 53.509 53.050 0.007 0.000 0.913 116 N CB 0.312 38.840 38.487 0.068 0.000 1.129 116 N HN 0.272 nan 8.380 nan 0.000 0.444 117 Y N 0.619 121.093 120.300 0.289 0.000 2.352 117 Y HA 0.458 5.006 4.550 -0.004 0.000 0.339 117 Y C -0.053 176.147 175.900 0.500 0.000 0.992 117 Y CA -0.958 57.320 58.100 0.296 0.000 1.100 117 Y CB 0.900 39.497 38.460 0.228 0.000 1.192 117 Y HN 0.381 nan 8.280 nan 0.000 0.458 118 F N 0.089 120.215 119.950 0.294 0.000 2.631 118 F HA 0.637 5.162 4.527 -0.004 0.000 0.308 118 F C -1.157 174.751 175.800 0.180 0.000 1.097 118 F CA -1.241 56.928 58.000 0.281 0.000 0.952 118 F CB 0.980 40.051 39.000 0.118 0.000 1.307 118 F HN 0.311 nan 8.300 nan 0.000 0.450 119 L N -0.261 121.157 121.223 0.325 0.000 2.362 119 L HA 0.294 4.632 4.340 -0.004 0.000 0.204 119 L C 0.631 177.439 176.870 -0.104 0.000 1.060 119 L CA 0.539 55.324 54.840 -0.092 0.000 0.827 119 L CB 0.179 42.044 42.059 -0.323 0.000 1.027 119 L HN 0.770 nan 8.230 nan 0.000 0.474 120 W N -1.134 120.415 121.300 0.416 0.000 4.473 120 W HA 0.148 4.811 4.660 0.006 0.000 0.236 120 W C 2.077 178.773 176.519 0.295 0.000 3.424 120 W CA 0.131 57.673 57.345 0.327 0.000 1.244 120 W CB -0.010 29.619 29.460 0.282 0.000 2.099 120 W HN -0.387 nan 8.180 nan 0.000 0.363 121 T N -0.636 114.203 114.554 0.474 0.000 3.087 121 T HA 0.045 4.393 4.350 -0.004 0.000 0.237 121 T C -0.062 174.602 174.700 -0.059 0.000 0.990 121 T CA 0.084 62.271 62.100 0.145 0.000 1.160 121 T CB -0.241 68.692 68.868 0.109 0.000 0.923 121 T HN -0.138 nan 8.240 nan 0.000 0.442 122 E N 2.234 122.385 120.200 -0.081 0.000 2.452 122 E HA 0.101 4.449 4.350 -0.004 0.000 0.261 122 E C -0.521 175.641 176.600 -0.731 0.000 0.987 122 E CA 0.590 56.700 56.400 -0.483 0.000 0.926 122 E CB 0.387 29.609 29.700 -0.797 0.000 0.934 122 E HN 0.246 nan 8.360 nan 0.000 0.452 123 K N 3.028 122.866 120.400 -0.937 0.000 2.340 123 K HA 0.559 4.877 4.320 -0.004 0.000 0.244 123 K C -1.031 174.931 176.600 -1.064 0.000 0.973 123 K CA -0.821 55.020 56.287 -0.744 0.000 0.828 123 K CB 1.354 33.637 32.500 -0.362 0.000 1.226 123 K HN 0.360 nan 8.250 nan 0.000 0.437 124 F N 0.381 120.388 119.950 0.095 0.000 2.601 124 F HA 0.287 4.811 4.527 -0.005 0.000 0.309 124 F C -1.863 174.057 175.800 0.199 0.000 1.089 124 F CA -2.029 56.025 58.000 0.090 0.000 0.940 124 F CB 1.668 40.709 39.000 0.069 0.000 1.273 124 F HN 0.350 nan 8.300 nan 0.000 0.450 125 P HA 0.023 nan 4.420 nan 0.000 0.241 125 P C -0.174 177.348 177.300 0.369 0.000 1.191 125 P CA 0.591 63.869 63.100 0.296 0.000 0.771 125 P CB 0.382 32.183 31.700 0.168 0.000 0.929 126 S N -1.995 113.869 115.700 0.274 0.000 2.618 126 S HA 0.376 4.844 4.470 -0.004 0.000 0.277 126 S C 0.736 175.160 174.600 -0.294 0.000 1.138 126 S CA -0.848 57.329 58.200 -0.037 0.000 0.844 126 S CB 0.946 64.128 63.200 -0.030 0.000 1.127 126 S HN -0.156 nan 8.310 nan 0.000 0.474 127 L N 1.042 121.863 121.223 -0.670 0.000 2.083 127 L HA -0.121 4.217 4.340 -0.004 0.000 0.209 127 L C 2.025 178.790 176.870 -0.175 0.000 1.083 127 L CA 1.174 55.755 54.840 -0.433 0.000 0.752 127 L CB -0.614 41.250 42.059 -0.324 0.000 0.899 127 L HN 0.697 nan 8.230 nan 0.000 0.433 128 N N 0.125 118.779 118.700 -0.076 0.000 2.244 128 N HA -0.158 4.580 4.740 -0.004 0.000 0.183 128 N C 1.721 177.191 175.510 -0.067 0.000 1.016 128 N CA 1.112 54.184 53.050 0.037 0.000 0.866 128 N CB -0.024 38.498 38.487 0.059 0.000 0.980 128 N HN 0.310 nan 8.380 nan 0.000 0.430 129 K N 0.596 120.935 120.400 -0.101 0.000 2.103 129 K HA -0.005 4.313 4.320 -0.004 0.000 0.204 129 K C 2.023 178.300 176.600 -0.539 0.000 1.052 129 K CA 0.386 56.598 56.287 -0.125 0.000 0.945 129 K CB -0.116 32.434 32.500 0.084 0.000 0.722 129 K HN 0.119 nan 8.250 nan 0.000 0.443 130 L N 0.857 121.559 121.223 -0.868 0.000 1.994 130 L HA -0.209 4.128 4.340 -0.004 0.000 0.208 130 L C 2.084 178.560 176.870 -0.657 0.000 1.071 130 L CA 1.292 55.257 54.840 -1.459 0.000 0.745 130 L CB -0.247 41.399 42.059 -0.688 0.000 0.892 130 L HN -0.060 nan 8.230 nan 0.000 0.431 131 V N 0.349 119.997 119.914 -0.442 0.000 2.332 131 V HA -0.321 3.796 4.120 -0.004 0.000 0.248 131 V C 2.176 178.077 176.094 -0.322 0.000 1.055 131 V CA 2.158 64.187 62.300 -0.451 0.000 1.038 131 V CB -0.738 30.772 31.823 -0.522 0.000 0.651 131 V HN 0.535 nan 8.190 nan 0.000 0.450 132 D N -1.401 118.865 120.400 -0.225 0.000 2.144 132 D HA -0.177 4.461 4.640 -0.004 0.000 0.200 132 D C 1.885 178.106 176.300 -0.131 0.000 0.978 132 D CA 1.274 55.196 54.000 -0.130 0.000 0.833 132 D CB -0.286 40.481 40.800 -0.055 0.000 0.961 132 D HN 0.606 nan 8.370 nan 0.000 0.470 133 Y N 0.111 120.200 120.300 -0.353 0.000 2.165 133 Y HA -0.269 4.278 4.550 -0.004 0.000 0.286 133 Y C 1.438 177.067 175.900 -0.453 0.000 1.155 133 Y CA 1.538 59.416 58.100 -0.370 0.000 1.164 133 Y CB -0.338 37.872 38.460 -0.416 0.000 0.978 133 Y HN 0.017 nan 8.280 nan 0.000 0.513 134 Y N -0.014 120.216 120.300 -0.118 0.000 2.502 134 Y HA 0.059 4.606 4.550 -0.006 0.000 0.295 134 Y C 1.929 177.716 175.900 -0.187 0.000 1.193 134 Y CA 0.125 58.105 58.100 -0.200 0.000 1.295 134 Y CB -0.098 38.199 38.460 -0.273 0.000 1.059 134 Y HN 0.044 nan 8.280 nan 0.000 0.514 135 R N -0.752 119.694 120.500 -0.091 0.000 2.200 135 R HA -0.025 4.313 4.340 -0.004 0.000 0.208 135 R C 1.593 177.881 176.300 -0.021 0.000 1.033 135 R CA 1.635 57.703 56.100 -0.053 0.000 1.000 135 R CB -0.051 30.191 30.300 -0.098 0.000 0.906 135 R HN 0.295 nan 8.270 nan 0.000 0.462 136 T N -4.266 110.253 114.554 -0.057 0.000 3.058 136 T HA 0.196 4.543 4.350 -0.004 0.000 0.278 136 T C 0.334 175.068 174.700 0.057 0.000 0.974 136 T CA -0.318 61.710 62.100 -0.120 0.000 0.893 136 T CB 0.878 69.631 68.868 -0.192 0.000 1.138 136 T HN -0.205 nan 8.240 nan 0.000 0.529 137 T N 1.842 116.404 114.554 0.013 0.000 2.861 137 T HA 0.580 4.928 4.350 -0.004 0.000 0.287 137 T C -0.446 174.220 174.700 -0.056 0.000 1.003 137 T CA -0.440 61.611 62.100 -0.082 0.000 0.977 137 T CB 1.893 70.344 68.868 -0.696 0.000 0.996 137 T HN 0.197 nan 8.240 nan 0.000 0.448 138 S N 1.868 117.353 115.700 -0.359 0.000 2.537 138 S HA 0.161 4.629 4.470 -0.004 0.000 0.286 138 S C 1.325 175.840 174.600 -0.142 0.000 1.299 138 S CA -0.422 57.392 58.200 -0.644 0.000 1.067 138 S CB -0.118 62.733 63.200 -0.581 0.000 0.864 138 S HN 0.682 nan 8.310 nan 0.000 0.494 139 I N 4.232 124.667 120.570 -0.225 0.000 2.876 139 I HA 0.049 4.216 4.170 -0.004 0.000 0.264 139 I C 0.966 177.084 176.117 0.003 0.000 1.204 139 I CA 0.355 61.450 61.300 -0.341 0.000 1.485 139 I CB 0.089 37.626 38.000 -0.771 0.000 1.103 139 I HN 0.572 nan 8.210 nan 0.000 0.446 140 S N 0.584 116.277 115.700 -0.011 0.000 2.525 140 S HA 0.194 4.662 4.470 -0.004 0.000 0.278 140 S C 0.768 175.344 174.600 -0.040 0.000 1.234 140 S CA -0.635 57.668 58.200 0.171 0.000 1.058 140 S CB 0.788 64.065 63.200 0.128 0.000 0.983 140 S HN 0.113 nan 8.310 nan 0.000 0.495 141 K N 3.299 123.660 120.400 -0.064 0.000 2.387 141 K HA 0.178 4.496 4.320 -0.004 0.000 0.198 141 K C 1.103 177.643 176.600 -0.101 0.000 1.022 141 K CA 0.410 56.569 56.287 -0.213 0.000 1.128 141 K CB 0.225 32.461 32.500 -0.440 0.000 0.853 141 K HN 0.701 nan 8.250 nan 0.000 0.523 142 Q N 0.180 119.964 119.800 -0.026 0.000 2.499 142 Q HA 0.115 4.453 4.340 -0.004 0.000 0.213 142 Q C -0.217 175.778 176.000 -0.008 0.000 0.929 142 Q CA 0.564 56.364 55.803 -0.006 0.000 0.904 142 Q CB 0.421 29.176 28.738 0.028 0.000 1.052 142 Q HN -0.025 nan 8.270 nan 0.000 0.589 143 K N 1.913 122.315 120.400 0.003 0.000 2.378 143 K HA 0.204 4.522 4.320 -0.004 0.000 0.252 143 K C -1.200 175.357 176.600 -0.072 0.000 0.931 143 K CA -0.579 55.698 56.287 -0.016 0.000 0.794 143 K CB 1.747 34.255 32.500 0.013 0.000 1.181 143 K HN 0.038 nan 8.250 nan 0.000 0.425 144 Q N 0.635 120.374 119.800 -0.103 0.000 2.308 144 Q HA 0.137 4.474 4.340 -0.004 0.000 0.313 144 Q C -0.632 175.196 176.000 -0.286 0.000 1.075 144 Q CA -0.158 55.503 55.803 -0.236 0.000 0.995 144 Q CB 0.054 28.735 28.738 -0.095 0.000 1.107 144 Q HN 0.234 nan 8.270 nan 0.000 0.380 145 V N 4.856 124.462 119.914 -0.512 0.000 2.509 145 V HA 0.371 4.489 4.120 -0.004 0.000 0.289 145 V C -1.086 174.687 176.094 -0.535 0.000 1.026 145 V CA -0.635 61.422 62.300 -0.404 0.000 0.872 145 V CB 0.513 32.081 31.823 -0.425 0.000 1.017 145 V HN 0.675 nan 8.190 nan 0.000 0.436 146 F N 3.648 123.514 119.950 -0.140 0.000 2.432 146 F HA 0.614 5.136 4.527 -0.008 0.000 0.329 146 F C 0.457 176.140 175.800 -0.196 0.000 1.076 146 F CA -0.907 57.002 58.000 -0.151 0.000 1.018 146 F CB 1.190 40.110 39.000 -0.134 0.000 1.201 146 F HN 0.177 nan 8.300 nan 0.000 0.489 147 L N 2.439 123.612 121.223 -0.084 0.000 2.426 147 L HA 0.427 4.765 4.340 -0.004 0.000 0.271 147 L C 0.030 176.834 176.870 -0.110 0.000 1.169 147 L CA -0.194 54.499 54.840 -0.246 0.000 0.836 147 L CB 0.921 42.565 42.059 -0.693 0.000 1.112 147 L HN 0.663 nan 8.230 nan 0.000 0.465 148 R N 2.014 122.485 120.500 -0.048 0.000 2.673 148 R HA 0.460 4.798 4.340 -0.004 0.000 0.281 148 R C -1.764 174.434 176.300 -0.169 0.000 0.991 148 R CA -0.614 55.362 56.100 -0.206 0.000 0.896 148 R CB 1.990 31.978 30.300 -0.521 0.000 1.201 148 R HN 0.746 nan 8.270 nan 0.000 0.457 149 D N 0.000 120.358 120.400 -0.071 0.000 6.856 149 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 149 D CA 0.000 54.044 54.000 0.073 0.000 0.868 149 D CB 0.000 40.956 40.800 0.261 0.000 0.688 149 D HN 0.000 nan 8.370 nan 0.000 0.683