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 2huw_1_A DATA FIRST_RESID 55 DATA SEQUENCE MKPHPWFFGK IPRAKAEEML SKQRHDGAFL IRESESAPGD FSLSVKFGND DATA SEQUENCE VQHFKVLRDG AGKYFLWVVK FNSLNELVDY HRSTSVSRNQ QIFLRDIEQV DATA SEQUENCE P 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 55 M HA 0.000 nan 4.480 nan 0.000 0.227 55 M C 0.000 176.250 176.300 -0.083 0.000 1.140 55 M CA 0.000 55.263 55.300 -0.061 0.000 0.988 55 M CB 0.000 32.556 32.600 -0.074 0.000 1.302 56 K N 1.373 121.698 120.400 -0.126 0.000 2.523 56 K HA 0.639 4.959 4.320 0.000 0.000 0.257 56 K C -2.689 173.752 176.600 -0.265 0.000 0.932 56 K CA -1.429 54.769 56.287 -0.147 0.000 0.812 56 K CB 2.205 34.647 32.500 -0.096 0.000 1.326 56 K HN 0.462 nan 8.250 nan 0.000 0.433 57 P HA 0.100 nan 4.420 nan 0.000 0.272 57 P C -0.939 176.119 177.300 -0.402 0.000 1.223 57 P CA -0.196 62.688 63.100 -0.360 0.000 0.784 57 P CB 0.514 32.069 31.700 -0.241 0.000 0.923 58 H N 2.730 121.575 119.070 -0.375 0.000 2.819 58 H HA 0.095 4.652 4.556 0.000 0.000 0.303 58 H C -1.342 173.659 175.328 -0.544 0.000 1.058 58 H CA -1.502 54.200 56.048 -0.577 0.000 1.471 58 H CB 0.466 29.457 29.762 -1.285 0.000 1.480 58 H HN 0.357 nan 8.280 nan 0.000 0.517 59 P HA -0.039 nan 4.420 nan 0.000 0.258 59 P C 0.662 177.998 177.300 0.060 0.000 1.319 59 P CA 0.462 63.517 63.100 -0.075 0.000 0.785 59 P CB -0.200 31.514 31.700 0.023 0.000 1.252 60 W N -2.766 118.585 121.300 0.085 0.000 2.871 60 W HA 0.344 5.004 4.660 0.000 0.000 0.340 60 W C -0.603 176.092 176.519 0.293 0.000 1.058 60 W CA -0.587 56.788 57.345 0.050 0.000 1.633 60 W CB -0.532 28.755 29.460 -0.288 0.000 1.067 60 W HN -0.214 nan 8.180 nan 0.000 0.554 61 F N 2.209 122.183 119.950 0.039 0.000 2.350 61 F HA 0.367 4.894 4.527 0.000 0.000 0.365 61 F C -0.076 175.775 175.800 0.085 0.000 1.122 61 F CA -1.283 56.781 58.000 0.107 0.000 1.139 61 F CB 0.367 39.230 39.000 -0.228 0.000 1.220 61 F HN -0.295 nan 8.300 nan 0.000 0.499 62 F N 3.734 123.430 119.950 -0.423 0.000 2.727 62 F HA 0.315 4.842 4.527 0.000 0.000 0.302 62 F C 1.616 177.181 175.800 -0.391 0.000 1.097 62 F CA 0.233 58.058 58.000 -0.292 0.000 1.330 62 F CB -0.424 38.489 39.000 -0.143 0.000 1.084 62 F HN 0.713 nan 8.300 nan 0.000 0.578 63 G N 0.793 109.148 108.800 -0.740 0.000 2.611 63 G HA2 -0.398 3.562 3.960 0.000 0.000 0.301 63 G HA3 -0.398 3.562 3.960 0.000 0.000 0.301 63 G C 0.335 175.174 174.900 -0.101 0.000 1.233 63 G CA 0.081 44.945 45.100 -0.394 0.000 0.993 63 G HN 0.320 nan 8.290 nan 0.000 0.553 64 K N 0.856 121.251 120.400 -0.008 0.000 2.292 64 K HA 0.568 4.888 4.320 0.000 0.000 0.290 64 K C -0.362 176.250 176.600 0.020 0.000 1.083 64 K CA -0.191 56.102 56.287 0.011 0.000 0.918 64 K CB -0.207 32.305 32.500 0.021 0.000 1.089 64 K HN 0.615 nan 8.250 nan 0.000 0.473 65 I N 5.439 126.021 120.570 0.019 0.000 2.644 65 I HA 0.386 4.557 4.170 0.000 0.000 0.291 65 I C -2.645 173.474 176.117 0.003 0.000 1.180 65 I CA -2.573 58.744 61.300 0.028 0.000 1.040 65 I CB 2.284 40.322 38.000 0.062 0.000 1.255 65 I HN 0.519 nan 8.210 nan 0.000 0.422 66 P HA 0.186 nan 4.420 nan 0.000 0.269 66 P C 0.200 177.481 177.300 -0.032 0.000 1.209 66 P CA -0.168 62.920 63.100 -0.020 0.000 0.776 66 P CB 0.613 32.304 31.700 -0.015 0.000 0.876 67 R N 2.793 123.253 120.500 -0.067 0.000 2.096 67 R HA -0.228 4.112 4.340 0.000 0.000 0.240 67 R C 1.755 178.028 176.300 -0.045 0.000 1.139 67 R CA 2.181 58.211 56.100 -0.117 0.000 0.952 67 R CB -0.919 29.235 30.300 -0.243 0.000 0.854 67 R HN 0.541 nan 8.270 nan 0.000 0.436 68 A N 0.901 123.702 122.820 -0.032 0.000 1.972 68 A HA -0.107 4.213 4.320 0.000 0.000 0.219 68 A C 1.979 179.572 177.584 0.015 0.000 1.169 68 A CA 1.182 53.222 52.037 0.005 0.000 0.635 68 A CB -0.292 18.706 19.000 -0.004 0.000 0.810 68 A HN 0.184 nan 8.150 nan 0.000 0.446 69 K N -0.177 120.225 120.400 0.004 0.000 2.103 69 K HA 0.049 4.369 4.320 0.000 0.000 0.204 69 K C 2.237 178.833 176.600 -0.008 0.000 1.052 69 K CA 1.171 57.460 56.287 0.004 0.000 0.945 69 K CB -0.591 31.914 32.500 0.008 0.000 0.722 69 K HN 0.427 nan 8.250 nan 0.000 0.443 70 A N 1.427 124.240 122.820 -0.012 0.000 1.902 70 A HA -0.187 4.133 4.320 0.000 0.000 0.217 70 A C 2.025 179.604 177.584 -0.008 0.000 1.181 70 A CA 1.604 53.612 52.037 -0.048 0.000 0.623 70 A CB -0.366 18.633 19.000 -0.002 0.000 0.818 70 A HN 0.387 nan 8.150 nan 0.000 0.443 71 E N -0.681 119.554 120.200 0.059 0.000 2.051 71 E HA -0.225 4.125 4.350 0.000 0.000 0.192 71 E C 2.102 178.713 176.600 0.017 0.000 0.991 71 E CA 1.238 57.672 56.400 0.056 0.000 0.799 71 E CB -0.180 29.579 29.700 0.099 0.000 0.748 71 E HN 0.805 nan 8.360 nan 0.000 0.449 72 E N 0.506 120.714 120.200 0.013 0.000 2.077 72 E HA -0.227 4.123 4.350 0.000 0.000 0.193 72 E C 2.112 178.711 176.600 -0.002 0.000 0.989 72 E CA 0.906 57.310 56.400 0.007 0.000 0.800 72 E CB 0.020 29.726 29.700 0.009 0.000 0.746 72 E HN 0.151 nan 8.360 nan 0.000 0.452 73 M N 0.733 120.324 119.600 -0.015 0.000 2.077 73 M HA -0.122 4.358 4.480 0.000 0.000 0.261 73 M C 2.180 178.461 176.300 -0.032 0.000 1.070 73 M CA 1.362 56.647 55.300 -0.024 0.000 1.125 73 M CB -0.509 32.055 32.600 -0.059 0.000 1.339 73 M HN 0.216 nan 8.290 nan 0.000 0.409 74 L N 0.341 121.534 121.223 -0.049 0.000 2.141 74 L HA -0.171 4.169 4.340 0.000 0.000 0.209 74 L C 2.510 179.378 176.870 -0.002 0.000 1.094 74 L CA 1.394 56.216 54.840 -0.030 0.000 0.763 74 L CB -0.759 41.280 42.059 -0.033 0.000 0.908 74 L HN 0.442 nan 8.230 nan 0.000 0.437 75 S N -0.555 115.143 115.700 -0.002 0.000 2.442 75 S HA -0.168 4.302 4.470 0.000 0.000 0.236 75 S C 1.780 176.379 174.600 -0.001 0.000 1.007 75 S CA 0.781 58.982 58.200 0.003 0.000 0.965 75 S CB -0.226 62.976 63.200 0.003 0.000 0.773 75 S HN 0.419 nan 8.310 nan 0.000 0.504 76 K N 0.363 120.762 120.400 -0.002 0.000 2.400 76 K HA 0.189 4.509 4.320 0.000 0.000 0.194 76 K C 0.572 177.167 176.600 -0.008 0.000 1.033 76 K CA 0.129 56.414 56.287 -0.003 0.000 1.021 76 K CB 0.114 32.615 32.500 0.002 0.000 0.808 76 K HN 0.397 nan 8.250 nan 0.000 0.505 77 Q N 0.658 120.457 119.800 -0.002 0.000 2.354 77 Q HA 0.031 4.371 4.340 0.000 0.000 0.244 77 Q C 1.012 176.991 176.000 -0.035 0.000 0.969 77 Q CA 0.406 56.207 55.803 -0.003 0.000 0.885 77 Q CB 1.267 30.024 28.738 0.031 0.000 1.241 77 Q HN 0.296 nan 8.270 nan 0.000 0.461 78 R N -0.229 120.203 120.500 -0.114 0.000 2.282 78 R HA 0.157 4.497 4.340 0.000 0.000 0.195 78 R C 0.104 176.288 176.300 -0.193 0.000 0.909 78 R CA 0.291 56.276 56.100 -0.191 0.000 1.039 78 R CB 0.374 30.496 30.300 -0.296 0.000 1.015 78 R HN 0.391 nan 8.270 nan 0.000 0.513 79 H N 1.781 120.892 119.070 0.069 0.000 2.517 79 H HA 0.232 4.788 4.556 0.000 0.000 0.317 79 H C -0.656 174.748 175.328 0.125 0.000 1.080 79 H CA -0.977 55.125 56.048 0.091 0.000 1.301 79 H CB 1.032 30.850 29.762 0.094 0.000 1.425 79 H HN 0.124 nan 8.280 nan 0.000 0.471 80 D N 1.223 121.795 120.400 0.286 0.000 2.443 80 D HA 0.150 4.790 4.640 0.000 0.000 0.239 80 D C 1.486 177.961 176.300 0.292 0.000 1.136 80 D CA 1.357 55.547 54.000 0.318 0.000 0.879 80 D CB 1.099 42.149 40.800 0.417 0.000 1.195 80 D HN 0.925 nan 8.370 nan 0.000 0.443 81 G N 0.894 109.844 108.800 0.249 0.000 2.232 81 G HA2 -0.197 3.763 3.960 0.000 0.000 0.226 81 G HA3 -0.197 3.763 3.960 0.000 0.000 0.226 81 G C 0.513 175.568 174.900 0.257 0.000 0.996 81 G CA 0.174 45.382 45.100 0.179 0.000 0.626 81 G HN 0.873 nan 8.290 nan 0.000 0.509 82 A N 0.427 123.399 122.820 0.254 0.000 2.546 82 A HA 0.613 4.933 4.320 0.000 0.000 0.243 82 A C 0.093 177.830 177.584 0.255 0.000 1.063 82 A CA 1.195 53.375 52.037 0.237 0.000 0.757 82 A CB -0.363 18.730 19.000 0.155 0.000 0.991 82 A HN 1.884 nan 8.150 nan 0.000 0.503 83 F N 0.746 120.717 119.950 0.035 0.000 2.715 83 F HA 0.811 5.338 4.527 0.000 0.000 0.318 83 F C -1.224 174.590 175.800 0.024 0.000 1.141 83 F CA -1.474 56.522 58.000 -0.007 0.000 0.950 83 F CB 1.287 40.251 39.000 -0.059 0.000 1.374 83 F HN 0.695 nan 8.300 nan 0.000 0.477 84 L N 0.380 121.577 121.223 -0.043 0.000 2.622 84 L HA 0.723 5.063 4.340 0.000 0.000 0.258 84 L C -2.067 174.923 176.870 0.201 0.000 0.996 84 L CA -0.977 53.821 54.840 -0.070 0.000 0.858 84 L CB 1.775 43.535 42.059 -0.499 0.000 1.449 84 L HN 0.652 nan 8.230 nan 0.000 0.411 85 I N 2.017 122.789 120.570 0.336 0.000 2.412 85 I HA 0.647 4.817 4.170 0.000 0.000 0.296 85 I C -0.154 176.063 176.117 0.167 0.000 0.987 85 I CA -0.248 61.241 61.300 0.315 0.000 1.180 85 I CB 1.689 39.985 38.000 0.494 0.000 1.340 85 I HN 0.926 nan 8.210 nan 0.000 0.455 86 R N 3.816 124.417 120.500 0.170 0.000 2.837 86 R HA 0.611 4.951 4.340 0.000 0.000 0.271 86 R C -0.958 175.469 176.300 0.211 0.000 0.993 86 R CA -0.915 55.237 56.100 0.088 0.000 0.931 86 R CB 1.829 32.156 30.300 0.045 0.000 1.206 86 R HN 0.410 nan 8.270 nan 0.000 0.474 87 E N 1.382 121.654 120.200 0.119 0.000 2.290 87 E HA 0.036 4.386 4.350 0.000 0.000 0.277 87 E C -0.375 176.210 176.600 -0.026 0.000 1.035 87 E CA -0.202 56.209 56.400 0.019 0.000 0.873 87 E CB 1.322 31.004 29.700 -0.030 0.000 1.029 87 E HN 0.481 nan 8.360 nan 0.000 0.419 88 S N 2.218 117.881 115.700 -0.061 0.000 2.561 88 S HA -0.120 4.350 4.470 0.000 0.000 0.294 88 S C 1.116 175.679 174.600 -0.062 0.000 1.294 88 S CA 0.347 58.517 58.200 -0.050 0.000 1.055 88 S CB 0.383 63.547 63.200 -0.060 0.000 0.819 88 S HN 0.646 nan 8.310 nan 0.000 0.503 89 E N 2.543 122.706 120.200 -0.061 0.000 2.307 89 E HA 0.017 4.367 4.350 0.000 0.000 0.195 89 E C 1.545 178.110 176.600 -0.058 0.000 0.975 89 E CA 0.718 57.082 56.400 -0.059 0.000 0.878 89 E CB -0.276 29.387 29.700 -0.062 0.000 0.845 89 E HN 0.648 nan 8.360 nan 0.000 0.488 90 S N 0.473 116.136 115.700 -0.063 0.000 2.503 90 S HA 0.333 4.803 4.470 0.000 0.000 0.217 90 S C 1.085 175.654 174.600 -0.052 0.000 0.999 90 S CA -0.026 58.140 58.200 -0.056 0.000 0.914 90 S CB 0.637 63.800 63.200 -0.061 0.000 0.782 90 S HN 0.323 nan 8.310 nan 0.000 0.520 91 A N 2.247 125.033 122.820 -0.057 0.000 3.159 91 A HA 0.668 4.988 4.320 0.000 0.000 0.330 91 A C -3.063 174.476 177.584 -0.075 0.000 1.032 91 A CA -1.572 50.430 52.037 -0.058 0.000 0.841 91 A CB 0.261 19.228 19.000 -0.056 0.000 1.093 91 A HN 0.232 nan 8.150 nan 0.000 0.478 92 P HA 0.249 nan 4.420 nan 0.000 0.261 92 P C 1.210 178.454 177.300 -0.094 0.000 1.183 92 P CA 2.293 65.347 63.100 -0.078 0.000 0.761 92 P CB 0.752 32.421 31.700 -0.053 0.000 0.785 93 G N 1.703 110.419 108.800 -0.140 0.000 2.195 93 G HA2 -0.150 3.810 3.960 0.000 0.000 0.224 93 G HA3 -0.150 3.810 3.960 0.000 0.000 0.224 93 G C 0.016 174.768 174.900 -0.246 0.000 0.990 93 G CA -0.264 44.746 45.100 -0.151 0.000 0.639 93 G HN 0.516 nan 8.290 nan 0.000 0.514 94 D N -0.877 119.354 120.400 -0.282 0.000 2.621 94 D HA 0.767 5.407 4.640 0.000 0.000 0.255 94 D C -0.422 175.585 176.300 -0.487 0.000 1.122 94 D CA -0.259 53.567 54.000 -0.291 0.000 1.096 94 D CB 1.268 42.019 40.800 -0.083 0.000 1.282 94 D HN 0.043 nan 8.370 nan 0.000 0.619 95 F N -0.252 119.771 119.950 0.122 0.000 2.598 95 F HA 0.475 5.002 4.527 0.000 0.000 0.327 95 F C 0.380 176.226 175.800 0.076 0.000 1.057 95 F CA -0.514 57.563 58.000 0.128 0.000 0.957 95 F CB 1.971 41.094 39.000 0.205 0.000 1.278 95 F HN -0.031 nan 8.300 nan 0.000 0.484 96 S N 1.199 117.070 115.700 0.284 0.000 2.569 96 S HA 0.699 5.169 4.470 0.000 0.000 0.280 96 S C -1.869 172.850 174.600 0.198 0.000 1.111 96 S CA -0.584 57.722 58.200 0.178 0.000 0.887 96 S CB 2.256 65.519 63.200 0.106 0.000 1.095 96 S HN 0.501 nan 8.310 nan 0.000 0.476 97 L N 2.044 123.381 121.223 0.190 0.000 2.333 97 L HA 0.741 5.081 4.340 0.000 0.000 0.280 97 L C -0.891 176.144 176.870 0.276 0.000 1.004 97 L CA 0.148 55.093 54.840 0.175 0.000 0.820 97 L CB 1.631 43.693 42.059 0.005 0.000 1.247 97 L HN 0.570 nan 8.230 nan 0.000 0.416 98 S N 3.900 119.737 115.700 0.227 0.000 2.478 98 S HA 0.833 5.303 4.470 0.000 0.000 0.312 98 S C -0.920 173.758 174.600 0.130 0.000 1.094 98 S CA -0.565 57.739 58.200 0.175 0.000 1.081 98 S CB 1.675 64.976 63.200 0.169 0.000 1.007 98 S HN 0.448 nan 8.310 nan 0.000 0.475 99 V N 3.341 123.318 119.914 0.106 0.000 2.709 99 V HA 0.462 4.582 4.120 0.000 0.000 0.308 99 V C -0.045 176.111 176.094 0.103 0.000 1.062 99 V CA -1.048 61.328 62.300 0.128 0.000 0.901 99 V CB 1.953 33.842 31.823 0.110 0.000 1.003 99 V HN 0.795 nan 8.190 nan 0.000 0.425 100 K N 3.737 124.214 120.400 0.129 0.000 2.298 100 K HA 0.478 4.799 4.320 0.000 0.000 0.280 100 K C -1.509 175.259 176.600 0.280 0.000 1.032 100 K CA -0.152 56.222 56.287 0.145 0.000 0.958 100 K CB 0.630 33.203 32.500 0.123 0.000 0.978 100 K HN 0.683 nan 8.250 nan 0.000 0.472 101 F N 4.493 124.460 119.950 0.028 0.000 3.051 101 F HA 0.270 4.797 4.527 0.000 0.000 0.363 101 F C 0.286 176.099 175.800 0.022 0.000 1.257 101 F CA 0.318 58.339 58.000 0.035 0.000 1.126 101 F CB 1.007 40.030 39.000 0.038 0.000 1.476 101 F HN 0.961 nan 8.300 nan 0.000 0.576 102 G N 4.600 113.304 108.800 -0.159 0.000 2.531 102 G HA2 -0.356 3.604 3.960 0.000 0.000 0.274 102 G HA3 -0.356 3.604 3.960 0.000 0.000 0.274 102 G C 0.324 175.181 174.900 -0.070 0.000 1.159 102 G CA 0.269 45.252 45.100 -0.194 0.000 0.969 102 G HN 0.593 nan 8.290 nan 0.000 0.554 103 N N 2.609 121.269 118.700 -0.067 0.000 2.276 103 N HA 0.199 4.939 4.740 0.000 0.000 0.212 103 N C -0.530 174.972 175.510 -0.013 0.000 1.127 103 N CA 0.684 53.715 53.050 -0.032 0.000 0.834 103 N CB 0.295 38.762 38.487 -0.034 0.000 1.014 103 N HN 0.495 nan 8.380 nan 0.000 0.491 104 D N -0.301 120.099 120.400 -0.000 0.000 2.493 104 D HA 0.373 5.013 4.640 0.000 0.000 0.239 104 D C -0.385 175.927 176.300 0.020 0.000 1.049 104 D CA -0.462 53.544 54.000 0.011 0.000 1.008 104 D CB 2.634 43.444 40.800 0.017 0.000 1.398 104 D HN -0.339 nan 8.370 nan 0.000 0.513 105 V N 1.447 121.341 119.914 -0.033 0.000 2.443 105 V HA 0.244 4.364 4.120 0.000 0.000 0.293 105 V C -0.254 175.666 176.094 -0.290 0.000 1.021 105 V CA -0.665 61.569 62.300 -0.110 0.000 0.848 105 V CB 1.503 33.252 31.823 -0.122 0.000 0.998 105 V HN 0.321 nan 8.190 nan 0.000 0.424 106 Q N 3.835 123.508 119.800 -0.212 0.000 2.230 106 Q HA 0.515 4.855 4.340 0.000 0.000 0.248 106 Q C -0.943 174.793 176.000 -0.439 0.000 0.915 106 Q CA -0.589 55.040 55.803 -0.290 0.000 0.900 106 Q CB 1.487 30.159 28.738 -0.111 0.000 1.229 106 Q HN 0.664 nan 8.270 nan 0.000 0.439 107 H N 1.423 120.370 119.070 -0.206 0.000 2.538 107 H HA 0.444 5.000 4.556 0.000 0.000 0.353 107 H C -1.117 173.995 175.328 -0.360 0.000 1.109 107 H CA -0.376 55.602 56.048 -0.117 0.000 1.192 107 H CB 0.862 30.576 29.762 -0.080 0.000 1.555 107 H HN 0.441 nan 8.280 nan 0.000 0.518 108 F N 0.884 120.843 119.950 0.015 0.000 2.551 108 F HA 0.340 4.867 4.527 0.000 0.000 0.316 108 F C 0.413 176.147 175.800 -0.111 0.000 1.089 108 F CA -0.983 56.948 58.000 -0.114 0.000 0.915 108 F CB 1.674 40.548 39.000 -0.210 0.000 1.186 108 F HN 0.148 nan 8.300 nan 0.000 0.456 109 K N 1.794 122.188 120.400 -0.010 0.000 2.276 109 K HA 0.495 4.815 4.320 0.000 0.000 0.283 109 K C -0.889 175.657 176.600 -0.091 0.000 1.044 109 K CA -0.620 55.637 56.287 -0.050 0.000 0.944 109 K CB 1.472 33.906 32.500 -0.110 0.000 1.012 109 K HN 0.339 nan 8.250 nan 0.000 0.472 110 V N 5.854 125.760 119.914 -0.013 0.000 2.353 110 V HA 0.131 4.252 4.120 0.000 0.000 0.264 110 V C 0.211 176.256 176.094 -0.082 0.000 1.049 110 V CA -0.467 61.831 62.300 -0.004 0.000 0.896 110 V CB -0.152 31.787 31.823 0.193 0.000 1.025 110 V HN 0.578 nan 8.190 nan 0.000 0.475 111 L N 6.047 127.037 121.223 -0.389 0.000 2.439 111 L HA 0.654 4.995 4.340 0.000 0.000 0.261 111 L C 0.373 176.986 176.870 -0.428 0.000 1.153 111 L CA -0.573 53.907 54.840 -0.601 0.000 0.808 111 L CB 0.610 41.908 42.059 -1.269 0.000 1.126 111 L HN 0.471 nan 8.230 nan 0.000 0.460 112 R N 0.609 121.023 120.500 -0.144 0.000 2.837 112 R HA 0.488 4.828 4.340 0.000 0.000 0.271 112 R C -1.456 175.001 176.300 0.262 0.000 0.993 112 R CA -0.968 55.172 56.100 0.066 0.000 0.931 112 R CB 1.842 32.110 30.300 -0.054 0.000 1.206 112 R HN 0.716 nan 8.270 nan 0.000 0.474 113 D N -1.697 118.833 120.400 0.217 0.000 2.497 113 D HA 0.290 4.930 4.640 0.000 0.000 0.243 113 D C 1.027 177.353 176.300 0.043 0.000 1.039 113 D CA -0.724 53.358 54.000 0.137 0.000 1.052 113 D CB 0.434 41.270 40.800 0.061 0.000 1.344 113 D HN 0.431 nan 8.370 nan 0.000 0.553 114 G N -0.743 108.070 108.800 0.023 0.000 2.501 114 G HA2 -0.065 3.896 3.960 0.000 0.000 0.220 114 G HA3 -0.065 3.896 3.960 0.000 0.000 0.220 114 G C 1.117 176.015 174.900 -0.003 0.000 1.114 114 G CA 0.822 45.925 45.100 0.006 0.000 0.757 114 G HN 0.669 nan 8.290 nan 0.000 0.559 115 A N -0.558 122.257 122.820 -0.007 0.000 2.251 115 A HA 0.488 4.808 4.320 0.000 0.000 0.209 115 A C 2.003 179.580 177.584 -0.012 0.000 1.187 115 A CA 1.185 53.215 52.037 -0.010 0.000 0.823 115 A CB -0.298 18.691 19.000 -0.018 0.000 0.846 115 A HN 1.516 nan 8.150 nan 0.000 0.486 116 G N -0.495 108.288 108.800 -0.029 0.000 2.143 116 G HA2 -0.251 3.709 3.960 0.000 0.000 0.249 116 G HA3 -0.251 3.709 3.960 0.000 0.000 0.249 116 G C 0.201 175.021 174.900 -0.133 0.000 0.981 116 G CA 0.508 45.561 45.100 -0.078 0.000 0.665 116 G HN 0.576 nan 8.290 nan 0.000 0.528 117 K N -0.701 119.674 120.400 -0.041 0.000 2.126 117 K HA 0.580 4.901 4.320 0.000 0.000 0.257 117 K C -0.400 176.246 176.600 0.077 0.000 1.007 117 K CA -0.382 55.938 56.287 0.055 0.000 0.928 117 K CB 0.627 33.177 32.500 0.083 0.000 1.013 117 K HN 0.202 nan 8.250 nan 0.000 0.473 118 Y N 1.060 121.547 120.300 0.311 0.000 2.409 118 Y HA 0.478 5.028 4.550 0.000 0.000 0.339 118 Y C -0.215 175.998 175.900 0.523 0.000 1.033 118 Y CA -0.727 57.567 58.100 0.323 0.000 1.094 118 Y CB 1.134 39.720 38.460 0.208 0.000 1.210 118 Y HN 0.514 nan 8.280 nan 0.000 0.456 119 F N -0.912 119.230 119.950 0.320 0.000 2.741 119 F HA 0.561 5.088 4.527 0.000 0.000 0.311 119 F C -1.411 174.461 175.800 0.119 0.000 1.149 119 F CA -1.148 57.021 58.000 0.282 0.000 0.930 119 F CB 0.919 40.014 39.000 0.158 0.000 1.312 119 F HN 0.300 nan 8.300 nan 0.000 0.450 120 L N -0.805 120.503 121.223 0.141 0.000 2.547 120 L HA 0.326 4.666 4.340 0.000 0.000 0.218 120 L C 0.441 177.052 176.870 -0.431 0.000 1.048 120 L CA 0.347 54.990 54.840 -0.327 0.000 0.859 120 L CB 0.342 42.115 42.059 -0.477 0.000 1.128 120 L HN 0.803 nan 8.230 nan 0.000 0.483 121 W N -2.020 119.501 121.300 0.370 0.000 4.480 121 W HA 0.277 4.937 4.660 0.000 0.000 0.244 121 W C 1.619 178.324 176.519 0.309 0.000 3.451 121 W CA -0.059 57.470 57.345 0.307 0.000 1.187 121 W CB -0.057 29.529 29.460 0.210 0.000 2.108 121 W HN -0.511 nan 8.180 nan 0.000 0.356 122 V N 0.299 120.479 119.914 0.444 0.000 2.908 122 V HA 0.104 4.224 4.120 0.000 0.000 0.240 122 V C 0.472 176.551 176.094 -0.025 0.000 1.117 122 V CA 0.063 62.447 62.300 0.140 0.000 1.133 122 V CB -0.186 31.696 31.823 0.099 0.000 0.857 122 V HN -0.055 nan 8.190 nan 0.000 0.478 123 V N 2.435 122.347 119.914 -0.004 0.000 2.599 123 V HA 0.078 4.198 4.120 0.000 0.000 0.300 123 V C 0.183 175.998 176.094 -0.466 0.000 1.034 123 V CA 0.383 62.504 62.300 -0.298 0.000 1.115 123 V CB 0.133 31.703 31.823 -0.422 0.000 0.934 123 V HN 0.398 nan 8.190 nan 0.000 0.485 124 K N 4.317 124.355 120.400 -0.603 0.000 2.156 124 K HA 0.689 5.009 4.320 0.000 0.000 0.254 124 K C -1.240 174.943 176.600 -0.696 0.000 0.950 124 K CA -0.380 55.634 56.287 -0.456 0.000 0.849 124 K CB 1.788 34.112 32.500 -0.295 0.000 1.100 124 K HN 0.446 nan 8.250 nan 0.000 0.434 125 F N 0.380 120.379 119.950 0.082 0.000 2.561 125 F HA 0.325 4.852 4.527 0.000 0.000 0.321 125 F C 1.260 177.155 175.800 0.158 0.000 1.065 125 F CA -0.988 57.054 58.000 0.071 0.000 0.934 125 F CB 1.185 40.215 39.000 0.051 0.000 1.215 125 F HN 0.437 nan 8.300 nan 0.000 0.471 126 N N 0.139 119.019 118.700 0.300 0.000 2.467 126 N HA -0.003 4.737 4.740 0.000 0.000 0.184 126 N C -0.244 175.465 175.510 0.332 0.000 1.106 126 N CA 0.444 53.646 53.050 0.254 0.000 0.892 126 N CB 0.323 38.902 38.487 0.152 0.000 0.969 126 N HN 0.610 nan 8.380 nan 0.000 0.454 127 S N -1.573 114.311 115.700 0.305 0.000 2.570 127 S HA 0.374 4.844 4.470 0.000 0.000 0.270 127 S C 0.685 175.148 174.600 -0.227 0.000 1.149 127 S CA -0.796 57.470 58.200 0.110 0.000 0.837 127 S CB 1.090 64.330 63.200 0.066 0.000 1.124 127 S HN -0.080 nan 8.310 nan 0.000 0.465 128 L N 1.495 122.324 121.223 -0.656 0.000 2.046 128 L HA -0.077 4.263 4.340 0.000 0.000 0.208 128 L C 2.647 179.306 176.870 -0.352 0.000 1.077 128 L CA 1.664 56.102 54.840 -0.669 0.000 0.747 128 L CB -0.613 41.059 42.059 -0.644 0.000 0.896 128 L HN 0.923 nan 8.230 nan 0.000 0.432 129 N N -0.287 118.335 118.700 -0.131 0.000 2.104 129 N HA -0.243 4.497 4.740 0.000 0.000 0.190 129 N C 1.661 177.073 175.510 -0.164 0.000 1.024 129 N CA 1.392 54.420 53.050 -0.036 0.000 0.853 129 N CB 0.136 38.680 38.487 0.095 0.000 1.008 129 N HN 0.367 nan 8.380 nan 0.000 0.424 130 E N 0.499 120.623 120.200 -0.127 0.000 2.152 130 E HA -0.150 4.200 4.350 0.000 0.000 0.192 130 E C 2.086 178.433 176.600 -0.421 0.000 0.983 130 E CA 0.433 56.764 56.400 -0.114 0.000 0.818 130 E CB -0.017 29.727 29.700 0.073 0.000 0.758 130 E HN 0.423 nan 8.360 nan 0.000 0.467 131 L N 0.766 121.590 121.223 -0.665 0.000 2.017 131 L HA -0.174 4.166 4.340 0.000 0.000 0.208 131 L C 2.296 178.758 176.870 -0.680 0.000 1.073 131 L CA 1.008 55.130 54.840 -1.197 0.000 0.745 131 L CB -0.120 41.516 42.059 -0.705 0.000 0.894 131 L HN -0.017 nan 8.230 nan 0.000 0.432 132 V N 0.433 119.982 119.914 -0.609 0.000 2.255 132 V HA -0.326 3.795 4.120 0.000 0.000 0.247 132 V C 2.241 178.035 176.094 -0.500 0.000 1.051 132 V CA 2.242 64.126 62.300 -0.694 0.000 1.018 132 V CB -0.743 30.424 31.823 -1.093 0.000 0.641 132 V HN 0.523 nan 8.190 nan 0.000 0.445 133 D N -1.265 118.921 120.400 -0.357 0.000 2.149 133 D HA -0.210 4.430 4.640 0.000 0.000 0.198 133 D C 1.910 178.117 176.300 -0.154 0.000 0.990 133 D CA 1.545 55.427 54.000 -0.196 0.000 0.839 133 D CB -0.332 40.413 40.800 -0.091 0.000 0.948 133 D HN 0.605 nan 8.370 nan 0.000 0.460 134 Y N 1.235 121.341 120.300 -0.323 0.000 2.165 134 Y HA -0.222 4.328 4.550 0.000 0.000 0.286 134 Y C 1.984 177.672 175.900 -0.354 0.000 1.155 134 Y CA 1.641 59.565 58.100 -0.295 0.000 1.164 134 Y CB -0.235 38.016 38.460 -0.347 0.000 0.978 134 Y HN 0.138 nan 8.280 nan 0.000 0.513 135 H N 0.301 119.263 119.070 -0.180 0.000 2.556 135 H HA 0.126 4.682 4.556 0.000 0.000 0.273 135 H C 1.581 176.765 175.328 -0.240 0.000 1.030 135 H CA 0.515 56.416 56.048 -0.244 0.000 1.156 135 H CB 0.107 29.687 29.762 -0.303 0.000 1.326 135 H HN 0.480 nan 8.280 nan 0.000 0.609 136 R N -0.090 120.321 120.500 -0.147 0.000 2.210 136 R HA -0.009 4.331 4.340 0.000 0.000 0.203 136 R C 1.710 178.015 176.300 0.007 0.000 1.010 136 R CA 1.054 57.109 56.100 -0.074 0.000 1.008 136 R CB 0.456 30.699 30.300 -0.095 0.000 0.923 136 R HN 0.180 nan 8.270 nan 0.000 0.469 137 S N -1.825 113.841 115.700 -0.056 0.000 2.632 137 S HA 0.166 4.636 4.470 0.000 0.000 0.237 137 S C 0.417 175.064 174.600 0.079 0.000 1.037 137 S CA -0.443 57.715 58.200 -0.070 0.000 1.009 137 S CB 0.990 64.085 63.200 -0.175 0.000 0.974 137 S HN -0.127 nan 8.310 nan 0.000 0.544 138 T N 2.175 116.701 114.554 -0.046 0.000 2.848 138 T HA 0.543 4.893 4.350 0.000 0.000 0.285 138 T C -0.476 174.174 174.700 -0.084 0.000 0.995 138 T CA -0.384 61.656 62.100 -0.099 0.000 0.970 138 T CB 1.792 70.347 68.868 -0.521 0.000 0.976 138 T HN 0.230 nan 8.240 nan 0.000 0.441 139 S N 1.459 116.982 115.700 -0.295 0.000 2.552 139 S HA 0.039 4.509 4.470 0.000 0.000 0.289 139 S C 1.717 176.259 174.600 -0.096 0.000 1.304 139 S CA -0.342 57.561 58.200 -0.494 0.000 1.063 139 S CB 0.176 63.044 63.200 -0.554 0.000 0.848 139 S HN 0.631 nan 8.310 nan 0.000 0.499 140 V N 2.636 122.402 119.914 -0.247 0.000 3.041 140 V HA 0.221 4.341 4.120 0.000 0.000 0.260 140 V C 0.956 177.072 176.094 0.036 0.000 1.105 140 V CA 0.894 62.977 62.300 -0.363 0.000 1.125 140 V CB -0.618 30.688 31.823 -0.862 0.000 0.730 140 V HN 0.645 nan 8.190 nan 0.000 0.479 141 S N -0.433 115.253 115.700 -0.024 0.000 2.537 141 S HA 0.525 4.995 4.470 0.000 0.000 0.301 141 S C 0.842 175.335 174.600 -0.179 0.000 1.092 141 S CA -0.749 57.512 58.200 0.102 0.000 1.048 141 S CB 1.895 65.131 63.200 0.060 0.000 1.053 141 S HN 0.439 nan 8.310 nan 0.000 0.501 142 R N 2.030 122.338 120.500 -0.319 0.000 2.140 142 R HA 0.154 4.494 4.340 0.000 0.000 0.213 142 R C 1.066 177.255 176.300 -0.186 0.000 1.059 142 R CA 0.595 56.465 56.100 -0.383 0.000 1.000 142 R CB -0.139 29.821 30.300 -0.567 0.000 0.910 142 R HN 0.575 nan 8.270 nan 0.000 0.455 143 N N 0.754 119.392 118.700 -0.104 0.000 2.424 143 N HA -0.003 4.738 4.740 0.000 0.000 0.178 143 N C -0.019 175.488 175.510 -0.006 0.000 1.060 143 N CA 0.661 53.689 53.050 -0.037 0.000 0.901 143 N CB 0.531 39.021 38.487 0.005 0.000 0.979 143 N HN 0.334 nan 8.380 nan 0.000 0.451 144 Q N -0.275 119.505 119.800 -0.034 0.000 2.456 144 Q HA 0.327 4.667 4.340 0.000 0.000 0.284 144 Q C -1.085 174.819 176.000 -0.160 0.000 1.061 144 Q CA -0.766 55.031 55.803 -0.009 0.000 0.799 144 Q CB 1.619 30.428 28.738 0.118 0.000 1.445 144 Q HN -0.118 nan 8.270 nan 0.000 0.411 145 Q N 1.727 121.458 119.800 -0.115 0.000 2.441 145 Q HA 0.426 4.766 4.340 0.000 0.000 0.234 145 Q C -0.883 174.838 176.000 -0.465 0.000 1.078 145 Q CA 0.245 55.873 55.803 -0.291 0.000 0.907 145 Q CB 0.228 28.947 28.738 -0.032 0.000 1.269 145 Q HN 0.490 nan 8.270 nan 0.000 0.502 146 I N 3.178 123.286 120.570 -0.771 0.000 2.439 146 I HA 0.356 4.526 4.170 0.000 0.000 0.283 146 I C -0.686 175.012 176.117 -0.699 0.000 1.023 146 I CA -0.678 60.189 61.300 -0.721 0.000 1.100 146 I CB 0.869 38.356 38.000 -0.854 0.000 1.238 146 I HN 0.249 nan 8.210 nan 0.000 0.445 147 F N 5.820 125.686 119.950 -0.140 0.000 2.436 147 F HA 0.476 5.003 4.527 0.000 0.000 0.340 147 F C 0.317 176.033 175.800 -0.138 0.000 1.113 147 F CA -0.788 57.132 58.000 -0.133 0.000 1.022 147 F CB 1.187 40.131 39.000 -0.094 0.000 1.128 147 F HN 0.159 nan 8.300 nan 0.000 0.466 148 L N 4.896 126.063 121.223 -0.094 0.000 2.453 148 L HA 0.381 4.721 4.340 0.000 0.000 0.272 148 L C 0.087 176.965 176.870 0.014 0.000 1.182 148 L CA -0.054 54.640 54.840 -0.244 0.000 0.858 148 L CB 0.355 41.893 42.059 -0.869 0.000 1.120 148 L HN 0.730 nan 8.230 nan 0.000 0.474 149 R N 0.735 121.403 120.500 0.280 0.000 2.604 149 R HA 0.421 4.761 4.340 0.000 0.000 0.281 149 R C -1.526 175.034 176.300 0.433 0.000 1.020 149 R CA -1.052 55.231 56.100 0.305 0.000 0.899 149 R CB 1.485 31.889 30.300 0.172 0.000 1.205 149 R HN 0.346 nan 8.270 nan 0.000 0.450 150 D N 3.617 124.218 120.400 0.335 0.000 2.472 150 D HA 0.066 4.706 4.640 0.000 0.000 0.237 150 D C 0.895 177.273 176.300 0.130 0.000 1.141 150 D CA 0.157 54.272 54.000 0.191 0.000 0.875 150 D CB 0.717 41.638 40.800 0.202 0.000 1.192 150 D HN 0.520 nan 8.370 nan 0.000 0.450 151 I N -1.824 118.779 120.570 0.055 0.000 2.836 151 I HA 0.104 4.274 4.170 0.000 0.000 0.285 151 I C 0.288 176.471 176.117 0.110 0.000 1.174 151 I CA -0.319 61.032 61.300 0.085 0.000 1.405 151 I CB 0.394 38.437 38.000 0.071 0.000 1.385 151 I HN 0.097 nan 8.210 nan 0.000 0.594 152 E N 4.716 124.985 120.200 0.114 0.000 2.152 152 E HA 0.254 4.604 4.350 0.000 0.000 0.285 152 E C -0.848 175.800 176.600 0.079 0.000 1.043 152 E CA -0.548 55.913 56.400 0.103 0.000 0.839 152 E CB 0.995 30.758 29.700 0.105 0.000 1.069 152 E HN 0.476 nan 8.360 nan 0.000 0.399 153 Q N 1.537 121.378 119.800 0.069 0.000 2.394 153 Q HA 0.398 4.738 4.340 0.000 0.000 0.273 153 Q C -0.689 175.334 176.000 0.038 0.000 1.089 153 Q CA -0.902 54.934 55.803 0.055 0.000 0.812 153 Q CB 2.591 31.360 28.738 0.052 0.000 1.353 153 Q HN 0.295 nan 8.270 nan 0.000 0.438 154 V N 3.676 123.608 119.914 0.030 0.000 2.465 154 V HA 0.287 4.407 4.120 0.000 0.000 0.279 154 V C -1.099 175.002 176.094 0.012 0.000 1.045 154 V CA -1.084 61.228 62.300 0.021 0.000 0.938 154 V CB 0.535 32.369 31.823 0.019 0.000 0.986 154 V HN 0.752 nan 8.190 nan 0.000 0.467 155 P HA 0.000 nan 4.420 nan 0.000 0.216 155 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 155 P CB 0.000 31.700 31.700 0.000 0.000 0.726