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 3fgx_1_B DATA FIRST_RESID 9 DATA SEQUENCE NTDELKQKYG RVYEIRIEGX XXXXXXXAEF VFYFTRPKVS DISRFTKELN DATA SEQUENCE SKPDMAMKNL TFSCIVPEQE EELRQAAEEF PGLTFNTASR LMEIVGASAA DATA SEQUENCE TSLK 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.432 175.510 -0.130 0.000 1.280 9 N CA 0.000 53.002 53.050 -0.079 0.000 0.885 9 N CB 0.000 38.457 38.487 -0.050 0.000 1.341 10 T N -0.111 114.327 114.554 -0.194 0.000 2.714 10 T HA -0.246 4.103 4.350 -0.001 0.000 0.268 10 T C 1.138 175.759 174.700 -0.132 0.000 1.036 10 T CA 2.199 64.153 62.100 -0.243 0.000 1.148 10 T CB -0.430 68.305 68.868 -0.220 0.000 0.856 10 T HN 0.463 nan 8.240 nan 0.000 0.462 11 D N 0.730 121.076 120.400 -0.090 0.000 2.160 11 D HA -0.157 4.483 4.640 -0.001 0.000 0.189 11 D C 2.076 178.341 176.300 -0.058 0.000 1.003 11 D CA 1.821 55.784 54.000 -0.062 0.000 0.846 11 D CB -0.170 40.602 40.800 -0.048 0.000 0.949 11 D HN 0.582 nan 8.370 nan 0.000 0.446 12 E N -0.282 119.883 120.200 -0.059 0.000 2.072 12 E HA -0.055 4.294 4.350 -0.001 0.000 0.190 12 E C 2.489 179.060 176.600 -0.049 0.000 0.982 12 E CA 0.270 56.637 56.400 -0.056 0.000 0.803 12 E CB -0.113 29.556 29.700 -0.052 0.000 0.755 12 E HN 0.303 nan 8.360 nan 0.000 0.453 13 L N 1.051 122.253 121.223 -0.036 0.000 1.997 13 L HA -0.309 4.031 4.340 -0.001 0.000 0.216 13 L C 2.545 179.460 176.870 0.076 0.000 1.074 13 L CA 1.597 56.468 54.840 0.052 0.000 0.763 13 L CB -0.428 41.585 42.059 -0.077 0.000 0.890 13 L HN 0.086 nan 8.230 nan 0.000 0.434 14 K N -0.314 120.082 120.400 -0.006 0.000 2.009 14 K HA -0.241 4.079 4.320 -0.001 0.000 0.210 14 K C 2.156 178.754 176.600 -0.003 0.000 1.049 14 K CA 1.589 57.873 56.287 -0.005 0.000 0.929 14 K CB -0.130 32.347 32.500 -0.038 0.000 0.714 14 K HN 0.208 nan 8.250 nan 0.000 0.440 15 Q N 0.233 120.014 119.800 -0.032 0.000 1.998 15 Q HA -0.277 4.062 4.340 -0.001 0.000 0.209 15 Q C 2.132 178.091 176.000 -0.068 0.000 1.002 15 Q CA 2.376 58.151 55.803 -0.047 0.000 0.858 15 Q CB -0.177 28.526 28.738 -0.059 0.000 0.932 15 Q HN 0.204 nan 8.270 nan 0.000 0.416 16 K N -0.764 119.557 120.400 -0.132 0.000 2.097 16 K HA -0.157 4.162 4.320 -0.001 0.000 0.205 16 K C 1.151 177.552 176.600 -0.331 0.000 1.050 16 K CA 1.361 57.474 56.287 -0.290 0.000 0.938 16 K CB 0.099 32.304 32.500 -0.491 0.000 0.718 16 K HN 0.297 nan 8.250 nan 0.000 0.442 17 Y N -1.215 119.084 120.300 -0.002 0.000 2.445 17 Y HA 0.211 4.762 4.550 0.000 0.000 0.247 17 Y C 1.411 177.325 175.900 0.024 0.000 1.129 17 Y CA -0.028 58.083 58.100 0.019 0.000 1.251 17 Y CB 1.452 39.931 38.460 0.032 0.000 1.176 17 Y HN 0.345 nan 8.280 nan 0.000 0.522 18 G N 1.814 110.687 108.800 0.122 0.000 4.933 18 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.285 18 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.285 18 G C 0.022 174.952 174.900 0.050 0.000 1.596 18 G CA -0.067 45.078 45.100 0.075 0.000 1.081 18 G HN 0.310 nan 8.290 nan 0.000 0.710 19 R N 0.076 120.618 120.500 0.071 0.000 2.422 19 R HA 0.720 5.059 4.340 -0.001 0.000 0.307 19 R C -0.765 175.510 176.300 -0.042 0.000 1.004 19 R CA -0.812 55.272 56.100 -0.027 0.000 0.882 19 R CB 2.229 32.543 30.300 0.023 0.000 1.164 19 R HN 0.465 nan 8.270 nan 0.000 0.489 20 V N 2.624 122.421 119.914 -0.195 0.000 2.881 20 V HA 0.542 4.662 4.120 -0.001 0.000 0.316 20 V C -0.850 175.073 176.094 -0.284 0.000 1.070 20 V CA -0.970 61.309 62.300 -0.036 0.000 0.976 20 V CB 1.335 33.175 31.823 0.028 0.000 1.038 20 V HN 0.552 nan 8.190 nan 0.000 0.446 21 Y N 0.384 120.814 120.300 0.216 0.000 2.442 21 Y HA 0.517 5.067 4.550 -0.001 0.000 0.344 21 Y C 0.002 176.096 175.900 0.324 0.000 0.976 21 Y CA -0.815 57.424 58.100 0.233 0.000 1.040 21 Y CB 1.618 40.183 38.460 0.174 0.000 1.228 21 Y HN 0.637 nan 8.280 nan 0.000 0.451 22 E N 3.925 124.344 120.200 0.366 0.000 2.204 22 E HA 0.584 4.934 4.350 -0.001 0.000 0.276 22 E C -1.483 175.187 176.600 0.116 0.000 0.974 22 E CA -0.470 56.011 56.400 0.136 0.000 0.815 22 E CB 1.211 31.002 29.700 0.151 0.000 1.119 22 E HN 0.777 nan 8.360 nan 0.000 0.393 23 I N 4.364 124.963 120.570 0.049 0.000 2.497 23 I HA 0.317 4.486 4.170 -0.001 0.000 0.284 23 I C 0.119 176.249 176.117 0.023 0.000 1.060 23 I CA -0.614 60.736 61.300 0.083 0.000 1.071 23 I CB 1.685 39.784 38.000 0.165 0.000 1.216 23 I HN 0.298 nan 8.210 nan 0.000 0.442 24 R N 6.368 126.864 120.500 -0.007 0.000 2.490 24 R HA 0.709 5.049 4.340 -0.001 0.000 0.278 24 R C -0.768 175.550 176.300 0.031 0.000 1.069 24 R CA -0.326 55.763 56.100 -0.019 0.000 1.080 24 R CB 1.291 31.573 30.300 -0.029 0.000 1.030 24 R HN 0.520 nan 8.270 nan 0.000 0.491 25 I N 1.315 121.917 120.570 0.053 0.000 2.686 25 I HA 0.349 4.518 4.170 -0.001 0.000 0.295 25 I C -1.034 175.107 176.117 0.040 0.000 1.114 25 I CA -0.965 60.381 61.300 0.077 0.000 1.038 25 I CB 2.570 40.656 38.000 0.144 0.000 1.238 25 I HN 0.470 nan 8.210 nan 0.000 0.420 26 E N 2.702 122.910 120.200 0.015 0.000 2.291 26 E HA 0.787 5.137 4.350 -0.001 0.000 0.276 26 E C -0.587 176.014 176.600 0.002 0.000 0.896 26 E CA -0.584 55.800 56.400 -0.026 0.000 0.774 26 E CB 2.513 32.197 29.700 -0.027 0.000 1.227 26 E HN 0.908 nan 8.360 nan 0.000 0.413 37 E N -0.152 119.693 120.200 -0.592 0.000 2.313 37 E HA 0.582 4.931 4.350 -0.001 0.000 0.276 37 E C -1.517 174.590 176.600 -0.823 0.000 1.031 37 E CA -0.258 55.823 56.400 -0.532 0.000 0.857 37 E CB 0.401 29.934 29.700 -0.278 0.000 1.040 37 E HN 0.288 nan 8.360 nan 0.000 0.408 38 F N 2.600 122.422 119.950 -0.213 0.000 2.565 38 F HA 0.468 4.995 4.527 -0.001 0.000 0.313 38 F C -0.826 174.751 175.800 -0.371 0.000 1.091 38 F CA -1.050 56.740 58.000 -0.350 0.000 0.915 38 F CB 2.091 40.947 39.000 -0.240 0.000 1.208 38 F HN 0.130 nan 8.300 nan 0.000 0.453 39 V N 3.692 123.368 119.914 -0.397 0.000 2.447 39 V HA 0.433 4.552 4.120 -0.001 0.000 0.292 39 V C -0.842 174.830 176.094 -0.704 0.000 1.021 39 V CA -0.871 61.184 62.300 -0.410 0.000 0.850 39 V CB 1.229 32.865 31.823 -0.312 0.000 1.005 39 V HN 0.578 nan 8.190 nan 0.000 0.426 40 F N 3.363 123.098 119.950 -0.357 0.000 2.541 40 F HA 0.758 5.284 4.527 -0.001 0.000 0.331 40 F C -0.401 174.973 175.800 -0.710 0.000 1.057 40 F CA -0.779 56.942 58.000 -0.465 0.000 0.975 40 F CB 1.984 40.789 39.000 -0.324 0.000 1.246 40 F HN 0.321 nan 8.300 nan 0.000 0.484 41 Y N 0.252 120.418 120.300 -0.224 0.000 2.512 41 Y HA 0.630 5.179 4.550 -0.000 0.000 0.348 41 Y C -1.145 174.426 175.900 -0.549 0.000 0.990 41 Y CA -1.170 56.818 58.100 -0.187 0.000 1.033 41 Y CB 2.026 40.436 38.460 -0.082 0.000 1.259 41 Y HN 0.323 nan 8.280 nan 0.000 0.461 42 F N -0.067 120.018 119.950 0.224 0.000 2.591 42 F HA 0.398 4.924 4.527 -0.000 0.000 0.309 42 F C -0.037 175.860 175.800 0.161 0.000 1.098 42 F CA -1.056 57.006 58.000 0.103 0.000 0.937 42 F CB 2.164 41.184 39.000 0.033 0.000 1.250 42 F HN 0.295 nan 8.300 nan 0.000 0.447 43 T N 2.014 116.693 114.554 0.208 0.000 2.940 43 T HA 0.105 4.455 4.350 -0.001 0.000 0.309 43 T C 0.194 174.974 174.700 0.133 0.000 1.056 43 T CA -0.268 61.934 62.100 0.170 0.000 1.137 43 T CB 0.366 69.271 68.868 0.061 0.000 0.976 43 T HN 0.552 nan 8.240 nan 0.000 0.547 44 R N 3.567 124.152 120.500 0.142 0.000 2.522 44 R HA 0.134 4.473 4.340 -0.001 0.000 0.284 44 R C -2.472 173.785 176.300 -0.072 0.000 1.032 44 R CA -1.020 55.031 56.100 -0.082 0.000 1.049 44 R CB -0.108 30.231 30.300 0.065 0.000 0.956 44 R HN 0.300 nan 8.270 nan 0.000 0.422 45 P HA 0.052 nan 4.420 nan 0.000 0.269 45 P C -1.075 176.185 177.300 -0.066 0.000 1.215 45 P CA -0.089 62.943 63.100 -0.114 0.000 0.780 45 P CB 0.654 32.240 31.700 -0.190 0.000 0.898 46 K N 1.332 121.710 120.400 -0.037 0.000 2.208 46 K HA 0.228 4.547 4.320 -0.001 0.000 0.247 46 K C 1.161 177.752 176.600 -0.015 0.000 0.953 46 K CA -0.753 55.525 56.287 -0.015 0.000 0.837 46 K CB 1.636 34.140 32.500 0.007 0.000 1.131 46 K HN 0.024 nan 8.250 nan 0.000 0.431 47 V N 1.883 121.793 119.914 -0.007 0.000 2.313 47 V HA -0.342 3.778 4.120 -0.001 0.000 0.253 47 V C 1.999 178.099 176.094 0.009 0.000 1.070 47 V CA 2.456 64.755 62.300 -0.002 0.000 1.057 47 V CB -0.383 31.442 31.823 0.003 0.000 0.653 47 V HN 0.768 nan 8.190 nan 0.000 0.450 48 S N -0.231 115.477 115.700 0.013 0.000 2.359 48 S HA -0.238 4.231 4.470 -0.001 0.000 0.224 48 S C 1.703 176.320 174.600 0.029 0.000 1.035 48 S CA 1.638 59.850 58.200 0.021 0.000 1.018 48 S CB -0.534 62.679 63.200 0.022 0.000 0.876 48 S HN 0.663 nan 8.310 nan 0.000 0.448 49 D N 1.402 121.815 120.400 0.021 0.000 2.158 49 D HA -0.081 4.558 4.640 -0.001 0.000 0.197 49 D C 1.837 178.167 176.300 0.050 0.000 0.995 49 D CA 1.000 55.015 54.000 0.026 0.000 0.846 49 D CB -0.317 40.476 40.800 -0.012 0.000 0.941 49 D HN 0.407 nan 8.370 nan 0.000 0.456 50 I N 1.122 121.708 120.570 0.028 0.000 2.235 50 I HA -0.215 3.954 4.170 -0.001 0.000 0.241 50 I C 2.653 178.832 176.117 0.104 0.000 1.085 50 I CA 0.851 62.183 61.300 0.054 0.000 1.378 50 I CB -0.352 37.648 38.000 0.001 0.000 1.076 50 I HN -0.030 nan 8.210 nan 0.000 0.415 51 S N 1.613 117.349 115.700 0.060 0.000 2.368 51 S HA -0.349 4.120 4.470 -0.001 0.000 0.226 51 S C 2.148 176.783 174.600 0.059 0.000 1.044 51 S CA 1.738 59.968 58.200 0.050 0.000 1.062 51 S CB -0.843 62.374 63.200 0.029 0.000 0.931 51 S HN 0.395 nan 8.310 nan 0.000 0.440 52 R N 0.195 120.734 120.500 0.065 0.000 2.096 52 R HA -0.163 4.177 4.340 -0.001 0.000 0.240 52 R C 2.205 178.558 176.300 0.087 0.000 1.139 52 R CA 1.831 57.969 56.100 0.064 0.000 0.952 52 R CB -0.655 29.687 30.300 0.069 0.000 0.854 52 R HN 0.487 nan 8.270 nan 0.000 0.436 53 F N 1.221 121.157 119.950 -0.024 0.000 2.120 53 F HA -0.213 4.314 4.527 -0.001 0.000 0.300 53 F C 2.050 177.831 175.800 -0.032 0.000 1.095 53 F CA 2.218 60.198 58.000 -0.034 0.000 1.249 53 F CB -0.411 38.558 39.000 -0.052 0.000 0.995 53 F HN 0.008 nan 8.300 nan 0.000 0.480 54 T N 0.062 114.642 114.554 0.043 0.000 2.942 54 T HA -0.094 4.256 4.350 -0.001 0.000 0.265 54 T C 1.882 176.526 174.700 -0.092 0.000 1.062 54 T CA 1.092 63.163 62.100 -0.048 0.000 1.139 54 T CB -0.092 68.801 68.868 0.042 0.000 0.883 54 T HN 0.219 nan 8.240 nan 0.000 0.468 55 K N 1.250 121.616 120.400 -0.056 0.000 2.002 55 K HA -0.097 4.223 4.320 -0.001 0.000 0.209 55 K C 2.370 178.914 176.600 -0.093 0.000 1.048 55 K CA 1.418 57.671 56.287 -0.056 0.000 0.930 55 K CB -0.084 32.399 32.500 -0.028 0.000 0.714 55 K HN 0.416 nan 8.250 nan 0.000 0.438 56 E N 0.693 120.820 120.200 -0.123 0.000 2.107 56 E HA -0.148 4.202 4.350 -0.001 0.000 0.191 56 E C 1.892 178.364 176.600 -0.214 0.000 0.982 56 E CA 0.356 56.672 56.400 -0.139 0.000 0.809 56 E CB -0.037 29.594 29.700 -0.115 0.000 0.756 56 E HN 0.051 nan 8.360 nan 0.000 0.459 57 L N 1.868 122.870 121.223 -0.368 0.000 2.151 57 L HA -0.266 4.074 4.340 -0.001 0.000 0.215 57 L C 1.317 178.049 176.870 -0.230 0.000 1.084 57 L CA 1.794 56.363 54.840 -0.452 0.000 0.764 57 L CB -0.446 41.244 42.059 -0.616 0.000 0.891 57 L HN 0.110 nan 8.230 nan 0.000 0.435 58 N N -1.978 116.628 118.700 -0.158 0.000 2.278 58 N HA -0.063 4.677 4.740 -0.001 0.000 0.181 58 N C 1.940 177.406 175.510 -0.073 0.000 1.023 58 N CA 1.270 54.263 53.050 -0.095 0.000 0.862 58 N CB -0.614 37.831 38.487 -0.071 0.000 1.003 58 N HN 0.342 nan 8.380 nan 0.000 0.431 59 S N 0.045 115.701 115.700 -0.073 0.000 2.335 59 S HA 0.066 4.535 4.470 -0.001 0.000 0.217 59 S C 0.663 175.236 174.600 -0.046 0.000 1.032 59 S CA 0.945 59.114 58.200 -0.052 0.000 0.985 59 S CB 0.036 63.209 63.200 -0.046 0.000 0.896 59 S HN 0.113 nan 8.310 nan 0.000 0.445 60 K N 1.292 121.658 120.400 -0.057 0.000 2.679 60 K HA 0.333 4.653 4.320 -0.001 0.000 0.188 60 K C -2.368 174.191 176.600 -0.068 0.000 1.055 60 K CA -1.996 54.265 56.287 -0.043 0.000 1.006 60 K CB 1.703 34.188 32.500 -0.025 0.000 1.317 60 K HN 0.238 nan 8.250 nan 0.000 0.584 61 P HA -0.239 nan 4.420 nan 0.000 0.218 61 P C 0.656 177.940 177.300 -0.026 0.000 1.146 61 P CA 1.319 64.347 63.100 -0.119 0.000 0.813 61 P CB 0.217 31.871 31.700 -0.078 0.000 0.778 62 D N 0.279 120.695 120.400 0.026 0.000 2.127 62 D HA -0.220 4.419 4.640 -0.001 0.000 0.190 62 D C 1.630 177.974 176.300 0.073 0.000 1.000 62 D CA 1.820 55.862 54.000 0.071 0.000 0.839 62 D CB -1.199 39.631 40.800 0.051 0.000 0.955 62 D HN 0.090 nan 8.370 nan 0.000 0.446 63 M N 0.243 119.867 119.600 0.040 0.000 2.435 63 M HA 0.311 4.790 4.480 -0.001 0.000 0.265 63 M C 2.506 178.839 176.300 0.055 0.000 1.104 63 M CA 0.860 56.194 55.300 0.057 0.000 1.140 63 M CB -1.129 31.491 32.600 0.034 0.000 1.372 63 M HN 0.217 nan 8.290 nan 0.000 0.456 64 A N 1.264 124.065 122.820 -0.031 0.000 1.909 64 A HA -0.252 4.068 4.320 -0.001 0.000 0.221 64 A C 2.296 180.007 177.584 0.211 0.000 1.223 64 A CA 2.403 54.372 52.037 -0.113 0.000 0.658 64 A CB -0.719 17.937 19.000 -0.573 0.000 0.831 64 A HN 0.507 nan 8.150 nan 0.000 0.462 65 M N -1.492 118.236 119.600 0.213 0.000 2.193 65 M HA -0.064 4.415 4.480 -0.001 0.000 0.265 65 M C 2.309 178.697 176.300 0.146 0.000 1.071 65 M CA 1.797 57.264 55.300 0.277 0.000 1.140 65 M CB -0.289 32.424 32.600 0.189 0.000 1.369 65 M HN 0.546 nan 8.290 nan 0.000 0.423 66 K N 0.744 121.235 120.400 0.152 0.000 2.009 66 K HA -0.199 4.120 4.320 -0.001 0.000 0.210 66 K C 1.565 178.332 176.600 0.279 0.000 1.049 66 K CA 1.825 58.232 56.287 0.200 0.000 0.929 66 K CB -0.084 32.563 32.500 0.244 0.000 0.714 66 K HN 0.245 nan 8.250 nan 0.000 0.440 67 N N 1.030 119.870 118.700 0.233 0.000 2.270 67 N HA -0.125 4.614 4.740 -0.001 0.000 0.181 67 N C 1.713 177.331 175.510 0.180 0.000 1.016 67 N CA 0.741 53.925 53.050 0.223 0.000 0.870 67 N CB -0.348 38.223 38.487 0.141 0.000 0.979 67 N HN 0.175 nan 8.380 nan 0.000 0.431 68 L N 1.402 122.713 121.223 0.146 0.000 1.955 68 L HA -0.127 4.212 4.340 -0.001 0.000 0.213 68 L C 1.932 178.792 176.870 -0.015 0.000 1.072 68 L CA 1.923 56.792 54.840 0.048 0.000 0.755 68 L CB -1.441 40.600 42.059 -0.030 0.000 0.888 68 L HN 0.060 nan 8.230 nan 0.000 0.432 69 T N -0.206 114.299 114.554 -0.082 0.000 2.685 69 T HA -0.232 4.118 4.350 -0.001 0.000 0.268 69 T C 1.672 176.339 174.700 -0.054 0.000 1.034 69 T CA 2.186 64.186 62.100 -0.167 0.000 1.149 69 T CB -0.550 68.139 68.868 -0.298 0.000 0.860 69 T HN 0.269 nan 8.240 nan 0.000 0.449 70 F N 1.572 121.539 119.950 0.029 0.000 2.407 70 F HA 0.039 4.565 4.527 -0.001 0.000 0.299 70 F C 2.533 178.347 175.800 0.024 0.000 1.097 70 F CA 0.731 58.741 58.000 0.017 0.000 1.422 70 F CB -0.330 38.669 39.000 -0.002 0.000 1.067 70 F HN 0.164 nan 8.300 nan 0.000 0.539 71 S N -2.981 112.839 115.700 0.199 0.000 2.634 71 S HA 0.042 4.512 4.470 -0.001 0.000 0.221 71 S C 1.159 175.817 174.600 0.096 0.000 0.952 71 S CA 0.114 58.390 58.200 0.127 0.000 0.930 71 S CB -0.844 62.412 63.200 0.093 0.000 0.780 71 S HN 0.293 nan 8.310 nan 0.000 0.498 72 C N -0.112 119.267 119.300 0.132 0.000 3.637 72 C HA 0.494 4.954 4.460 -0.001 0.000 0.439 72 C C 0.593 175.718 174.990 0.225 0.000 1.443 72 C CA -0.839 58.287 59.018 0.180 0.000 2.037 72 C CB -0.828 27.025 27.740 0.187 0.000 2.957 72 C HN 0.666 nan 8.230 nan 0.000 0.669 73 I N 3.425 124.078 120.570 0.138 0.000 2.826 73 I HA 0.062 4.231 4.170 -0.001 0.000 0.295 73 I C 0.648 176.644 176.117 -0.201 0.000 1.213 73 I CA 0.453 61.586 61.300 -0.277 0.000 1.436 73 I CB 0.503 38.355 38.000 -0.247 0.000 1.348 73 I HN 0.284 nan 8.210 nan 0.000 0.570 74 V N 8.619 128.345 119.914 -0.313 0.000 2.509 74 V HA 0.143 4.263 4.120 -0.001 0.000 0.297 74 V C -1.376 174.641 176.094 -0.130 0.000 1.014 74 V CA -0.796 61.287 62.300 -0.363 0.000 1.127 74 V CB -0.054 31.506 31.823 -0.438 0.000 0.925 74 V HN 0.826 nan 8.190 nan 0.000 0.480 75 P HA -0.211 nan 4.420 nan 0.000 0.220 75 P C 1.400 178.749 177.300 0.082 0.000 1.144 75 P CA 1.698 64.831 63.100 0.055 0.000 0.800 75 P CB 0.454 32.217 31.700 0.106 0.000 0.772 76 E N 1.291 121.558 120.200 0.111 0.000 2.033 76 E HA -0.245 4.105 4.350 -0.001 0.000 0.199 76 E C 2.157 178.815 176.600 0.095 0.000 1.011 76 E CA 1.725 58.194 56.400 0.114 0.000 0.815 76 E CB -1.071 28.714 29.700 0.142 0.000 0.755 76 E HN 0.181 nan 8.360 nan 0.000 0.451 77 Q N -0.437 119.413 119.800 0.083 0.000 2.415 77 Q HA -0.023 4.317 4.340 -0.001 0.000 0.206 77 Q C 1.392 177.467 176.000 0.125 0.000 0.946 77 Q CA 0.332 56.215 55.803 0.134 0.000 0.951 77 Q CB 0.034 28.887 28.738 0.192 0.000 1.026 77 Q HN 0.446 nan 8.270 nan 0.000 0.510 78 E N 0.130 120.384 120.200 0.089 0.000 2.265 78 E HA -0.245 4.105 4.350 -0.001 0.000 0.196 78 E C 1.460 178.146 176.600 0.144 0.000 0.996 78 E CA 1.032 57.497 56.400 0.109 0.000 0.832 78 E CB 0.308 30.074 29.700 0.110 0.000 0.756 78 E HN 0.240 nan 8.360 nan 0.000 0.491 79 E N 1.145 121.423 120.200 0.130 0.000 2.042 79 E HA -0.174 4.175 4.350 -0.001 0.000 0.189 79 E C 1.767 178.466 176.600 0.165 0.000 0.974 79 E CA 1.449 57.926 56.400 0.129 0.000 0.806 79 E CB -0.305 29.454 29.700 0.099 0.000 0.769 79 E HN 0.326 nan 8.360 nan 0.000 0.451 80 E N -0.323 120.000 120.200 0.205 0.000 2.169 80 E HA -0.263 4.086 4.350 -0.001 0.000 0.202 80 E C 1.948 178.741 176.600 0.320 0.000 1.016 80 E CA 1.554 58.127 56.400 0.289 0.000 0.817 80 E CB -0.240 29.671 29.700 0.352 0.000 0.736 80 E HN 0.298 nan 8.360 nan 0.000 0.462 81 L N 0.841 122.177 121.223 0.190 0.000 2.072 81 L HA -0.061 4.278 4.340 -0.001 0.000 0.205 81 L C 2.345 179.246 176.870 0.051 0.000 1.079 81 L CA 1.607 56.349 54.840 -0.163 0.000 0.752 81 L CB -0.293 41.468 42.059 -0.497 0.000 0.906 81 L HN -0.006 nan 8.230 nan 0.000 0.436 82 R N -0.930 119.709 120.500 0.231 0.000 2.096 82 R HA -0.206 4.133 4.340 -0.001 0.000 0.235 82 R C 2.267 178.664 176.300 0.161 0.000 1.127 82 R CA 1.598 57.853 56.100 0.259 0.000 0.968 82 R CB -0.291 30.086 30.300 0.128 0.000 0.861 82 R HN 0.540 nan 8.270 nan 0.000 0.440 83 Q N 0.309 120.197 119.800 0.146 0.000 2.030 83 Q HA -0.181 4.158 4.340 -0.001 0.000 0.204 83 Q C 1.948 178.046 176.000 0.163 0.000 0.986 83 Q CA 2.113 58.006 55.803 0.151 0.000 0.843 83 Q CB -0.118 28.725 28.738 0.174 0.000 0.904 83 Q HN 0.359 nan 8.270 nan 0.000 0.420 84 A N 0.302 123.196 122.820 0.123 0.000 1.897 84 A HA 0.001 4.321 4.320 -0.001 0.000 0.215 84 A C 2.257 179.863 177.584 0.037 0.000 1.181 84 A CA 1.461 53.511 52.037 0.022 0.000 0.620 84 A CB -0.997 17.736 19.000 -0.445 0.000 0.821 84 A HN 0.559 nan 8.150 nan 0.000 0.443 85 A N -0.228 122.588 122.820 -0.007 0.000 1.877 85 A HA -0.144 4.176 4.320 -0.001 0.000 0.216 85 A C 1.967 179.622 177.584 0.118 0.000 1.186 85 A CA 2.091 54.150 52.037 0.038 0.000 0.620 85 A CB -0.549 18.482 19.000 0.051 0.000 0.822 85 A HN 0.516 nan 8.150 nan 0.000 0.443 86 E N 0.216 120.491 120.200 0.125 0.000 2.038 86 E HA -0.196 4.154 4.350 -0.001 0.000 0.195 86 E C 1.900 178.559 176.600 0.097 0.000 1.000 86 E CA 1.825 58.286 56.400 0.101 0.000 0.803 86 E CB -0.267 29.486 29.700 0.089 0.000 0.750 86 E HN 0.697 nan 8.360 nan 0.000 0.448 87 E N -1.543 118.746 120.200 0.148 0.000 2.333 87 E HA -0.110 4.240 4.350 -0.001 0.000 0.198 87 E C -0.317 176.330 176.600 0.077 0.000 1.007 87 E CA 0.391 56.879 56.400 0.146 0.000 0.845 87 E CB 0.079 29.954 29.700 0.291 0.000 0.766 87 E HN 0.188 nan 8.360 nan 0.000 0.507 88 F N 0.498 120.472 119.950 0.041 0.000 2.872 88 F HA 0.234 4.760 4.527 -0.001 0.000 0.365 88 F C -2.309 173.494 175.800 0.005 0.000 1.296 88 F CA -2.641 55.379 58.000 0.034 0.000 1.199 88 F CB 1.209 40.236 39.000 0.045 0.000 1.687 88 F HN -0.185 nan 8.300 nan 0.000 0.604 89 P HA 0.117 nan 4.420 nan 0.000 0.269 89 P C 0.907 178.263 177.300 0.092 0.000 1.211 89 P CA 1.194 64.345 63.100 0.085 0.000 0.781 89 P CB 1.030 32.751 31.700 0.034 0.000 0.877 90 G N 0.147 108.991 108.800 0.073 0.000 2.176 90 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.253 90 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.253 90 G C 0.594 175.573 174.900 0.132 0.000 0.979 90 G CA 0.277 45.411 45.100 0.056 0.000 0.641 90 G HN 0.514 nan 8.290 nan 0.000 0.530 91 L N 1.525 122.813 121.223 0.108 0.000 2.068 91 L HA 0.145 4.484 4.340 -0.001 0.000 0.204 91 L C 3.212 180.092 176.870 0.016 0.000 1.076 91 L CA 3.329 58.195 54.840 0.043 0.000 0.753 91 L CB -1.056 40.971 42.059 -0.053 0.000 0.910 91 L HN 0.624 nan 8.230 nan 0.000 0.439 92 T N -3.506 111.046 114.554 -0.002 0.000 2.881 92 T HA -0.244 4.105 4.350 -0.001 0.000 0.270 92 T C 1.960 176.681 174.700 0.035 0.000 1.068 92 T CA 1.043 63.113 62.100 -0.050 0.000 1.131 92 T CB -0.954 67.882 68.868 -0.054 0.000 0.871 92 T HN 0.182 nan 8.240 nan 0.000 0.479 93 F N 2.973 122.907 119.950 -0.026 0.000 2.085 93 F HA -0.223 4.304 4.527 -0.001 0.000 0.299 93 F C 2.167 177.947 175.800 -0.033 0.000 1.096 93 F CA 1.993 59.990 58.000 -0.004 0.000 1.227 93 F CB -0.815 38.192 39.000 0.011 0.000 0.983 93 F HN 0.203 nan 8.300 nan 0.000 0.482 94 N N -1.001 117.778 118.700 0.130 0.000 2.084 94 N HA -0.169 4.570 4.740 -0.001 0.000 0.190 94 N C 1.830 177.277 175.510 -0.106 0.000 1.030 94 N CA 2.452 55.519 53.050 0.028 0.000 0.849 94 N CB -0.364 38.152 38.487 0.048 0.000 1.012 94 N HN 0.505 nan 8.380 nan 0.000 0.423 95 T N -2.452 112.004 114.554 -0.163 0.000 2.866 95 T HA 0.235 4.585 4.350 -0.001 0.000 0.250 95 T C 2.003 176.466 174.700 -0.394 0.000 1.033 95 T CA 0.795 62.709 62.100 -0.310 0.000 1.145 95 T CB -0.883 67.769 68.868 -0.359 0.000 0.866 95 T HN 0.149 nan 8.240 nan 0.000 0.434 96 A N 2.250 124.873 122.820 -0.328 0.000 1.923 96 A HA -0.266 4.054 4.320 -0.001 0.000 0.222 96 A C 2.706 180.039 177.584 -0.419 0.000 1.258 96 A CA 3.366 55.190 52.037 -0.356 0.000 0.670 96 A CB -1.625 17.268 19.000 -0.177 0.000 0.834 96 A HN 0.675 nan 8.150 nan 0.000 0.470 97 S N -1.187 114.318 115.700 -0.325 0.000 2.348 97 S HA -0.220 4.250 4.470 -0.001 0.000 0.221 97 S C 2.162 176.598 174.600 -0.273 0.000 1.033 97 S CA 1.766 59.795 58.200 -0.285 0.000 1.010 97 S CB -0.346 62.717 63.200 -0.228 0.000 0.891 97 S HN 0.513 nan 8.310 nan 0.000 0.442 98 R N 0.782 121.123 120.500 -0.265 0.000 2.096 98 R HA 0.159 4.499 4.340 -0.001 0.000 0.235 98 R C 2.263 178.371 176.300 -0.319 0.000 1.127 98 R CA 1.462 57.415 56.100 -0.245 0.000 0.968 98 R CB -0.885 29.282 30.300 -0.222 0.000 0.861 98 R HN 0.545 nan 8.270 nan 0.000 0.440 99 L N -0.766 120.199 121.223 -0.430 0.000 1.994 99 L HA -0.212 4.128 4.340 -0.001 0.000 0.208 99 L C 2.345 178.978 176.870 -0.394 0.000 1.071 99 L CA 1.254 55.812 54.840 -0.471 0.000 0.745 99 L CB -0.414 41.316 42.059 -0.548 0.000 0.892 99 L HN 0.222 nan 8.230 nan 0.000 0.431 100 M N -0.594 118.760 119.600 -0.409 0.000 2.086 100 M HA -0.207 4.272 4.480 -0.001 0.000 0.261 100 M C 2.163 178.320 176.300 -0.238 0.000 1.067 100 M CA 1.633 56.723 55.300 -0.351 0.000 1.116 100 M CB -1.052 31.304 32.600 -0.406 0.000 1.348 100 M HN 0.264 nan 8.290 nan 0.000 0.407 101 E N -0.102 119.970 120.200 -0.213 0.000 2.233 101 E HA -0.244 4.106 4.350 -0.001 0.000 0.199 101 E C 1.781 178.296 176.600 -0.143 0.000 1.004 101 E CA 1.069 57.378 56.400 -0.151 0.000 0.819 101 E CB -0.223 29.397 29.700 -0.133 0.000 0.738 101 E HN 0.298 nan 8.360 nan 0.000 0.478 102 I N -0.077 120.377 120.570 -0.194 0.000 2.480 102 I HA -0.155 4.014 4.170 -0.001 0.000 0.251 102 I C 2.131 178.153 176.117 -0.158 0.000 1.124 102 I CA 0.632 61.823 61.300 -0.182 0.000 1.444 102 I CB 0.043 37.856 38.000 -0.311 0.000 1.098 102 I HN -0.019 nan 8.210 nan 0.000 0.428 103 V N -1.290 118.515 119.914 -0.181 0.000 2.488 103 V HA 0.366 4.486 4.120 -0.001 0.000 0.246 103 V C 1.779 177.818 176.094 -0.091 0.000 1.046 103 V CA 1.521 63.739 62.300 -0.138 0.000 1.053 103 V CB -0.747 30.982 31.823 -0.155 0.000 0.679 103 V HN 0.467 nan 8.190 nan 0.000 0.458 104 G N -0.778 107.966 108.800 -0.093 0.000 3.827 104 G HA2 0.208 4.168 3.960 -0.001 0.000 0.218 104 G HA3 0.208 4.168 3.960 -0.001 0.000 0.218 104 G C 0.524 175.387 174.900 -0.062 0.000 0.892 104 G CA 0.057 45.119 45.100 -0.063 0.000 0.857 104 G HN 1.158 nan 8.290 nan 0.000 0.508 105 A N 1.220 123.991 122.820 -0.081 0.000 2.500 105 A HA 0.666 4.985 4.320 -0.001 0.000 0.285 105 A C 0.637 178.181 177.584 -0.067 0.000 1.183 105 A CA 1.401 53.396 52.037 -0.070 0.000 0.851 105 A CB -0.451 18.497 19.000 -0.088 0.000 1.091 105 A HN 1.283 nan 8.150 nan 0.000 0.521 106 S N 0.506 116.178 115.700 -0.046 0.000 2.694 106 S HA 0.669 5.138 4.470 -0.001 0.000 0.273 106 S C -0.101 174.484 174.600 -0.026 0.000 1.180 106 S CA -0.333 57.843 58.200 -0.040 0.000 0.864 106 S CB 0.349 63.523 63.200 -0.043 0.000 1.198 106 S HN 1.796 nan 8.310 nan 0.000 0.499 107 A N 0.039 122.846 122.820 -0.022 0.000 2.540 107 A HA 0.654 4.974 4.320 -0.001 0.000 0.239 107 A C 0.368 177.945 177.584 -0.011 0.000 1.061 107 A CA 0.721 52.750 52.037 -0.014 0.000 0.758 107 A CB -0.722 18.271 19.000 -0.011 0.000 0.991 107 A HN 1.606 nan 8.150 nan 0.000 0.502 108 A N 1.969 124.784 122.820 -0.008 0.000 2.524 108 A HA 0.929 5.249 4.320 -0.001 0.000 0.289 108 A C -0.055 177.526 177.584 -0.004 0.000 1.248 108 A CA -0.219 51.814 52.037 -0.007 0.000 0.712 108 A CB 0.948 19.943 19.000 -0.007 0.000 1.312 108 A HN 1.001 nan 8.150 nan 0.000 0.441 109 T N 0.312 114.864 114.554 -0.003 0.000 2.887 109 T HA 0.824 5.173 4.350 -0.001 0.000 0.292 109 T C -0.736 173.963 174.700 -0.002 0.000 1.087 109 T CA -0.420 61.678 62.100 -0.002 0.000 1.009 109 T CB 1.656 70.523 68.868 -0.002 0.000 1.203 109 T HN 0.998 nan 8.240 nan 0.000 0.518 110 S N 0.346 116.045 115.700 -0.001 0.000 2.547 110 S HA 0.774 5.243 4.470 -0.001 0.000 0.270 110 S C -1.879 172.721 174.600 -0.001 0.000 1.150 110 S CA -0.765 57.434 58.200 -0.001 0.000 0.850 110 S CB 1.344 64.543 63.200 -0.001 0.000 1.118 110 S HN 0.492 nan 8.310 nan 0.000 0.461 111 L N 1.764 122.987 121.223 -0.001 0.000 2.526 111 L HA 0.674 5.014 4.340 -0.001 0.000 0.263 111 L C -0.483 176.386 176.870 -0.000 0.000 0.943 111 L CA -0.179 54.660 54.840 -0.000 0.000 0.859 111 L CB 1.807 43.866 42.059 -0.000 0.000 1.313 111 L HN 0.899 nan 8.230 nan 0.000 0.406 112 K N 0.000 120.400 120.400 -0.000 0.000 2.780 112 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 112 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 112 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 112 K HN 0.000 nan 8.250 nan 0.000 0.543