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 2ope_1_D DATA FIRST_RESID 28 DATA SEQUENCE FEKGYQSQLY TEMVGINNIS KQFILKNPLD DNQTIKSKLE RFVSGYKMNP DATA SEQUENCE KIAEKYNVSV HFXXXXKPRA YSLVGVPKTG TGYTLSVWMN SVGDGYKcRD DATA SEQUENCE AASARAHLET LSXXVGcEAF 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 28 F HA 0.000 nan 4.527 nan 0.000 0.279 28 F C 0.000 175.921 175.800 0.201 0.000 0.967 28 F CA 0.000 58.090 58.000 0.149 0.000 1.383 28 F CB 0.000 39.110 39.000 0.184 0.000 1.145 29 E N 0.629 120.835 120.200 0.010 0.000 2.107 29 E HA -0.131 4.220 4.350 0.001 0.000 0.191 29 E C 1.972 178.561 176.600 -0.018 0.000 0.982 29 E CA 1.342 57.630 56.400 -0.186 0.000 0.809 29 E CB -0.036 29.310 29.700 -0.591 0.000 0.756 29 E HN 0.704 nan 8.360 nan 0.000 0.459 30 K N -0.214 120.181 120.400 -0.007 0.000 2.032 30 K HA -0.129 4.192 4.320 0.001 0.000 0.209 30 K C 2.150 178.776 176.600 0.044 0.000 1.048 30 K CA 1.222 57.516 56.287 0.012 0.000 0.927 30 K CB -0.368 32.129 32.500 -0.005 0.000 0.712 30 K HN 0.174 nan 8.250 nan 0.000 0.441 31 G N 0.328 109.162 108.800 0.056 0.000 2.476 31 G HA2 -0.281 3.680 3.960 0.001 0.000 0.218 31 G HA3 -0.281 3.680 3.960 0.001 0.000 0.218 31 G C 1.280 176.207 174.900 0.044 0.000 1.164 31 G CA 1.034 46.154 45.100 0.032 0.000 0.768 31 G HN 0.252 nan 8.290 nan 0.000 0.560 32 Y N 0.318 120.680 120.300 0.104 0.000 2.145 32 Y HA -0.138 4.413 4.550 0.001 0.000 0.286 32 Y C 3.134 179.160 175.900 0.211 0.000 1.145 32 Y CA 1.883 60.120 58.100 0.229 0.000 1.148 32 Y CB -0.199 38.485 38.460 0.374 0.000 0.981 32 Y HN 0.225 nan 8.280 nan 0.000 0.507 33 Q N -0.797 119.164 119.800 0.268 0.000 2.124 33 Q HA -0.219 4.122 4.340 0.001 0.000 0.202 33 Q C 2.477 178.505 176.000 0.047 0.000 0.977 33 Q CA 1.699 57.560 55.803 0.096 0.000 0.850 33 Q CB -0.227 28.549 28.738 0.063 0.000 0.901 33 Q HN 0.365 nan 8.270 nan 0.000 0.429 34 S N -0.586 115.142 115.700 0.046 0.000 2.383 34 S HA -0.184 4.286 4.470 0.001 0.000 0.227 34 S C 2.134 176.758 174.600 0.040 0.000 1.026 34 S CA 1.598 59.807 58.200 0.016 0.000 0.981 34 S CB -0.125 63.063 63.200 -0.020 0.000 0.818 34 S HN 0.623 nan 8.310 nan 0.000 0.472 35 Q N 0.350 120.168 119.800 0.030 0.000 2.245 35 Q HA 0.198 4.539 4.340 0.001 0.000 0.201 35 Q C 2.042 178.068 176.000 0.043 0.000 0.955 35 Q CA 1.343 57.159 55.803 0.023 0.000 0.870 35 Q CB -0.905 27.814 28.738 -0.030 0.000 0.945 35 Q HN 0.583 nan 8.270 nan 0.000 0.461 36 L N -0.955 120.284 121.223 0.027 0.000 2.093 36 L HA -0.003 4.338 4.340 0.001 0.000 0.208 36 L C 2.344 179.181 176.870 -0.055 0.000 1.085 36 L CA 2.100 56.892 54.840 -0.081 0.000 0.755 36 L CB -0.678 41.143 42.059 -0.397 0.000 0.904 36 L HN 0.585 nan 8.230 nan 0.000 0.435 37 Y N -0.375 119.856 120.300 -0.115 0.000 2.181 37 Y HA -0.255 4.297 4.550 0.002 0.000 0.288 37 Y C 2.382 178.234 175.900 -0.081 0.000 1.146 37 Y CA 2.278 60.316 58.100 -0.104 0.000 1.164 37 Y CB -0.280 38.120 38.460 -0.100 0.000 0.982 37 Y HN 0.168 nan 8.280 nan 0.000 0.515 38 T N -0.123 114.536 114.554 0.174 0.000 2.737 38 T HA -0.189 4.162 4.350 0.001 0.000 0.265 38 T C 1.570 176.271 174.700 0.001 0.000 1.038 38 T CA 1.549 63.705 62.100 0.094 0.000 1.144 38 T CB -0.263 68.654 68.868 0.082 0.000 0.866 38 T HN 0.294 nan 8.240 nan 0.000 0.434 39 E N 1.348 121.544 120.200 -0.007 0.000 2.049 39 E HA -0.127 4.224 4.350 0.001 0.000 0.198 39 E C 1.999 178.527 176.600 -0.120 0.000 1.007 39 E CA 1.620 58.004 56.400 -0.028 0.000 0.809 39 E CB -0.316 29.384 29.700 0.001 0.000 0.749 39 E HN 0.544 nan 8.360 nan 0.000 0.450 40 M N -0.902 118.593 119.600 -0.175 0.000 2.394 40 M HA -0.064 4.417 4.480 0.001 0.000 0.264 40 M C 2.070 178.234 176.300 -0.226 0.000 1.073 40 M CA 0.457 55.617 55.300 -0.233 0.000 1.111 40 M CB 0.059 32.512 32.600 -0.245 0.000 1.401 40 M HN -0.036 nan 8.290 nan 0.000 0.448 41 V N 1.091 120.862 119.914 -0.238 0.000 2.255 41 V HA -0.237 3.884 4.120 0.001 0.000 0.247 41 V C 2.676 178.730 176.094 -0.068 0.000 1.051 41 V CA 2.361 64.563 62.300 -0.163 0.000 1.018 41 V CB -1.792 29.985 31.823 -0.078 0.000 0.641 41 V HN 0.621 nan 8.190 nan 0.000 0.445 42 G N 0.297 109.073 108.800 -0.040 0.000 2.599 42 G HA2 -0.311 3.649 3.960 0.001 0.000 0.219 42 G HA3 -0.311 3.649 3.960 0.001 0.000 0.219 42 G C 1.524 176.434 174.900 0.017 0.000 1.193 42 G CA 1.582 46.693 45.100 0.018 0.000 0.778 42 G HN 0.512 nan 8.290 nan 0.000 0.589 43 I N 0.744 121.243 120.570 -0.118 0.000 2.194 43 I HA -0.234 3.937 4.170 0.001 0.000 0.246 43 I C 2.632 178.778 176.117 0.050 0.000 1.093 43 I CA 1.308 62.521 61.300 -0.145 0.000 1.355 43 I CB -0.422 37.313 38.000 -0.442 0.000 1.046 43 I HN 0.122 nan 8.210 nan 0.000 0.413 44 N N 1.377 120.096 118.700 0.031 0.000 2.104 44 N HA -0.188 4.553 4.740 0.001 0.000 0.190 44 N C 1.560 177.164 175.510 0.156 0.000 1.024 44 N CA 1.465 54.595 53.050 0.133 0.000 0.853 44 N CB -0.340 38.181 38.487 0.056 0.000 1.008 44 N HN 0.303 nan 8.380 nan 0.000 0.424 45 N N 0.344 119.103 118.700 0.099 0.000 2.084 45 N HA -0.080 4.660 4.740 0.001 0.000 0.190 45 N C 1.749 177.330 175.510 0.119 0.000 1.030 45 N CA 0.882 53.989 53.050 0.096 0.000 0.849 45 N CB -0.294 38.237 38.487 0.073 0.000 1.012 45 N HN 0.331 nan 8.380 nan 0.000 0.423 46 I N 0.669 121.329 120.570 0.150 0.000 2.676 46 I HA -0.102 4.068 4.170 0.001 0.000 0.259 46 I C 1.943 178.094 176.117 0.057 0.000 1.194 46 I CA 0.600 61.973 61.300 0.122 0.000 1.473 46 I CB -0.032 38.094 38.000 0.209 0.000 1.096 46 I HN -0.015 nan 8.210 nan 0.000 0.443 47 S N 0.366 116.150 115.700 0.140 0.000 2.395 47 S HA -0.075 4.396 4.470 0.001 0.000 0.225 47 S C 1.921 176.673 174.600 0.253 0.000 1.027 47 S CA 0.747 59.018 58.200 0.118 0.000 0.965 47 S CB -0.147 63.063 63.200 0.017 0.000 0.812 47 S HN 0.361 nan 8.310 nan 0.000 0.482 48 K N 1.143 121.727 120.400 0.306 0.000 2.074 48 K HA -0.137 4.184 4.320 0.001 0.000 0.209 48 K C 2.414 179.095 176.600 0.135 0.000 1.048 48 K CA 1.268 57.699 56.287 0.240 0.000 0.926 48 K CB -0.147 32.441 32.500 0.146 0.000 0.713 48 K HN 0.262 nan 8.250 nan 0.000 0.444 49 Q N 0.202 120.064 119.800 0.103 0.000 2.020 49 Q HA -0.181 4.159 4.340 0.001 0.000 0.202 49 Q C 2.075 178.105 176.000 0.050 0.000 0.982 49 Q CA 1.418 57.258 55.803 0.061 0.000 0.838 49 Q CB -0.725 28.045 28.738 0.053 0.000 0.899 49 Q HN 0.341 nan 8.270 nan 0.000 0.423 50 F N 1.546 121.457 119.950 -0.065 0.000 2.091 50 F HA -0.210 4.316 4.527 -0.001 0.000 0.299 50 F C 2.051 177.837 175.800 -0.024 0.000 1.103 50 F CA 1.117 59.062 58.000 -0.092 0.000 1.228 50 F CB -0.374 38.505 39.000 -0.201 0.000 0.984 50 F HN -0.029 nan 8.300 nan 0.000 0.477 51 I N 0.020 120.399 120.570 -0.318 0.000 2.179 51 I HA -0.326 3.845 4.170 0.001 0.000 0.242 51 I C 2.511 178.486 176.117 -0.237 0.000 1.088 51 I CA 1.475 62.572 61.300 -0.338 0.000 1.357 51 I CB -0.705 37.311 38.000 0.027 0.000 1.051 51 I HN 0.229 nan 8.210 nan 0.000 0.409 52 L N 1.005 122.165 121.223 -0.106 0.000 2.042 52 L HA -0.228 4.113 4.340 0.001 0.000 0.210 52 L C 2.538 179.347 176.870 -0.101 0.000 1.076 52 L CA 1.659 56.455 54.840 -0.073 0.000 0.749 52 L CB -0.641 41.403 42.059 -0.025 0.000 0.893 52 L HN 0.350 nan 8.230 nan 0.000 0.432 53 K N -0.370 119.956 120.400 -0.123 0.000 2.439 53 K HA -0.112 4.209 4.320 0.001 0.000 0.197 53 K C 0.340 176.854 176.600 -0.144 0.000 1.041 53 K CA 1.236 57.463 56.287 -0.100 0.000 0.970 53 K CB -0.112 32.362 32.500 -0.045 0.000 0.773 53 K HN 0.224 nan 8.250 nan 0.000 0.479 54 N N 1.002 119.547 118.700 -0.258 0.000 2.723 54 N HA 0.165 4.906 4.740 0.001 0.000 0.290 54 N C -2.362 173.026 175.510 -0.203 0.000 1.882 54 N CA -1.365 51.530 53.050 -0.258 0.000 0.851 54 N CB 1.704 39.917 38.487 -0.456 0.000 1.234 54 N HN 0.098 nan 8.380 nan 0.000 0.491 55 P HA 0.008 nan 4.420 nan 0.000 0.241 55 P C 0.500 177.763 177.300 -0.061 0.000 1.191 55 P CA 0.603 63.651 63.100 -0.087 0.000 0.771 55 P CB 0.581 32.244 31.700 -0.061 0.000 0.929 56 L N -0.760 120.430 121.223 -0.056 0.000 2.667 56 L HA 0.226 4.567 4.340 0.001 0.000 0.232 56 L C 0.030 176.882 176.870 -0.030 0.000 1.138 56 L CA -0.147 54.672 54.840 -0.034 0.000 0.921 56 L CB -0.191 41.853 42.059 -0.025 0.000 1.180 56 L HN -0.188 nan 8.230 nan 0.000 0.487 57 D N 1.523 121.894 120.400 -0.049 0.000 2.350 57 D HA 0.067 4.708 4.640 0.001 0.000 0.249 57 D C 0.098 176.379 176.300 -0.032 0.000 1.119 57 D CA -0.057 53.926 54.000 -0.028 0.000 0.886 57 D CB 0.923 41.709 40.800 -0.023 0.000 1.195 57 D HN 0.181 nan 8.370 nan 0.000 0.437 58 D N 1.600 121.988 120.400 -0.020 0.000 2.371 58 D HA -0.014 4.626 4.640 0.001 0.000 0.242 58 D C 0.771 177.049 176.300 -0.037 0.000 1.218 58 D CA -0.466 53.519 54.000 -0.025 0.000 0.945 58 D CB 0.874 41.663 40.800 -0.018 0.000 1.137 58 D HN 0.098 nan 8.370 nan 0.000 0.464 59 N N 0.401 119.076 118.700 -0.041 0.000 2.036 59 N HA -0.214 4.527 4.740 0.001 0.000 0.199 59 N C 1.658 177.103 175.510 -0.108 0.000 1.036 59 N CA 1.593 54.602 53.050 -0.067 0.000 0.870 59 N CB -0.305 38.150 38.487 -0.053 0.000 1.055 59 N HN 0.512 nan 8.380 nan 0.000 0.436 60 Q N 0.155 119.906 119.800 -0.082 0.000 2.119 60 Q HA 0.010 4.350 4.340 0.001 0.000 0.201 60 Q C 2.038 177.996 176.000 -0.069 0.000 0.972 60 Q CA 1.012 56.761 55.803 -0.091 0.000 0.847 60 Q CB -0.835 27.869 28.738 -0.057 0.000 0.903 60 Q HN 0.452 nan 8.270 nan 0.000 0.433 61 T N 2.047 116.582 114.554 -0.031 0.000 2.720 61 T HA -0.118 4.232 4.350 0.001 0.000 0.268 61 T C 1.906 176.635 174.700 0.049 0.000 1.037 61 T CA 0.872 62.977 62.100 0.010 0.000 1.144 61 T CB -0.060 68.823 68.868 0.025 0.000 0.864 61 T HN 0.152 nan 8.240 nan 0.000 0.444 62 I N 1.127 121.712 120.570 0.026 0.000 2.202 62 I HA -0.116 4.055 4.170 0.001 0.000 0.242 62 I C 2.542 178.705 176.117 0.077 0.000 1.091 62 I CA 1.366 62.732 61.300 0.110 0.000 1.368 62 I CB -0.790 37.212 38.000 0.003 0.000 1.058 62 I HN 0.308 nan 8.210 nan 0.000 0.410 63 K N 1.127 121.399 120.400 -0.213 0.000 2.009 63 K HA -0.178 4.142 4.320 0.001 0.000 0.210 63 K C 2.239 178.785 176.600 -0.091 0.000 1.049 63 K CA 2.138 58.149 56.287 -0.460 0.000 0.929 63 K CB 0.021 32.059 32.500 -0.771 0.000 0.714 63 K HN 0.113 nan 8.250 nan 0.000 0.440 64 S N 1.094 116.762 115.700 -0.053 0.000 2.374 64 S HA -0.164 4.306 4.470 0.001 0.000 0.227 64 S C 1.783 176.397 174.600 0.023 0.000 1.037 64 S CA 1.763 59.963 58.200 -0.001 0.000 1.024 64 S CB -0.210 62.989 63.200 -0.002 0.000 0.861 64 S HN 0.377 nan 8.310 nan 0.000 0.456 65 K N 0.826 121.249 120.400 0.038 0.000 2.025 65 K HA 0.057 4.378 4.320 0.001 0.000 0.207 65 K C 2.154 178.704 176.600 -0.083 0.000 1.049 65 K CA 0.904 57.160 56.287 -0.051 0.000 0.933 65 K CB -0.401 32.043 32.500 -0.093 0.000 0.714 65 K HN 0.230 nan 8.250 nan 0.000 0.438 66 L N 1.395 122.646 121.223 0.046 0.000 2.012 66 L HA -0.251 4.090 4.340 0.001 0.000 0.210 66 L C 2.396 179.352 176.870 0.143 0.000 1.073 66 L CA 1.446 56.364 54.840 0.129 0.000 0.748 66 L CB -0.284 41.936 42.059 0.269 0.000 0.891 66 L HN 0.264 nan 8.230 nan 0.000 0.431 67 E N -0.535 119.745 120.200 0.134 0.000 2.065 67 E HA -0.316 4.035 4.350 0.001 0.000 0.201 67 E C 2.315 178.936 176.600 0.035 0.000 1.016 67 E CA 1.622 58.068 56.400 0.076 0.000 0.818 67 E CB -0.136 29.606 29.700 0.071 0.000 0.749 67 E HN 0.273 nan 8.360 nan 0.000 0.453 68 R N 0.115 120.635 120.500 0.034 0.000 2.081 68 R HA -0.179 4.162 4.340 0.001 0.000 0.235 68 R C 2.303 178.624 176.300 0.034 0.000 1.131 68 R CA 1.437 57.548 56.100 0.018 0.000 0.960 68 R CB -0.462 29.842 30.300 0.007 0.000 0.856 68 R HN 0.203 nan 8.270 nan 0.000 0.436 69 F N 1.381 121.272 119.950 -0.098 0.000 2.026 69 F HA -0.220 4.307 4.527 0.001 0.000 0.296 69 F C 2.079 177.890 175.800 0.018 0.000 1.133 69 F CA 1.866 59.819 58.000 -0.078 0.000 1.188 69 F CB -0.737 38.163 39.000 -0.165 0.000 0.968 69 F HN -0.183 nan 8.300 nan 0.000 0.476 70 V N -0.288 119.502 119.914 -0.206 0.000 2.490 70 V HA -0.284 3.837 4.120 0.001 0.000 0.250 70 V C 2.668 178.658 176.094 -0.173 0.000 1.061 70 V CA 1.842 63.967 62.300 -0.291 0.000 1.064 70 V CB -1.109 30.632 31.823 -0.136 0.000 0.670 70 V HN 0.565 nan 8.190 nan 0.000 0.461 71 S N 0.857 116.497 115.700 -0.100 0.000 2.354 71 S HA -0.133 4.338 4.470 0.001 0.000 0.219 71 S C 1.806 176.373 174.600 -0.055 0.000 1.035 71 S CA 1.794 59.959 58.200 -0.057 0.000 1.037 71 S CB -0.617 62.564 63.200 -0.032 0.000 0.956 71 S HN 0.623 nan 8.310 nan 0.000 0.428 72 G N -0.322 108.434 108.800 -0.073 0.000 3.327 72 G HA2 0.171 4.132 3.960 0.001 0.000 0.240 72 G HA3 0.171 4.132 3.960 0.001 0.000 0.240 72 G C 0.040 174.874 174.900 -0.109 0.000 1.222 72 G CA -0.415 44.643 45.100 -0.070 0.000 0.871 72 G HN 0.585 nan 8.290 nan 0.000 0.525 73 Y N 1.140 121.270 120.300 -0.282 0.000 2.457 73 Y HA 0.339 4.890 4.550 0.001 0.000 0.341 73 Y C 0.451 176.254 175.900 -0.162 0.000 1.240 73 Y CA 0.223 58.131 58.100 -0.319 0.000 1.437 73 Y CB 0.736 38.920 38.460 -0.460 0.000 1.328 73 Y HN -0.089 nan 8.280 nan 0.000 0.588 74 K N 7.272 127.526 120.400 -0.244 0.000 2.521 74 K HA 0.292 4.612 4.320 0.001 0.000 0.248 74 K C -0.734 175.923 176.600 0.094 0.000 0.978 74 K CA -0.366 55.892 56.287 -0.047 0.000 0.947 74 K CB 1.014 33.439 32.500 -0.126 0.000 1.165 74 K HN 0.693 nan 8.250 nan 0.000 0.445 75 M N 0.974 120.712 119.600 0.230 0.000 2.114 75 M HA 0.127 4.608 4.480 0.001 0.000 0.293 75 M C 0.593 176.965 176.300 0.120 0.000 1.201 75 M CA -0.263 55.163 55.300 0.210 0.000 1.107 75 M CB 0.187 32.894 32.600 0.179 0.000 1.405 75 M HN 0.470 nan 8.290 nan 0.000 0.486 76 N N 2.538 121.303 118.700 0.109 0.000 2.225 76 N HA -0.053 4.687 4.740 0.001 0.000 0.257 76 N C -1.858 173.703 175.510 0.085 0.000 1.252 76 N CA -0.335 52.764 53.050 0.081 0.000 0.833 76 N CB -0.015 38.518 38.487 0.077 0.000 1.068 76 N HN 0.373 nan 8.380 nan 0.000 0.468 77 P HA -0.127 nan 4.420 nan 0.000 0.234 77 P C 0.781 178.124 177.300 0.072 0.000 1.162 77 P CA 1.487 64.619 63.100 0.053 0.000 0.759 77 P CB 0.063 31.782 31.700 0.032 0.000 0.813 78 K N -0.448 120.016 120.400 0.106 0.000 2.308 78 K HA 0.110 4.431 4.320 0.001 0.000 0.197 78 K C 1.769 178.529 176.600 0.266 0.000 1.049 78 K CA 0.546 56.931 56.287 0.162 0.000 0.991 78 K CB -0.716 nan 32.500 nan 0.000 0.836 78 K HN -0.004 nan 8.250 nan 0.000 0.500 79 I N 1.017 121.737 120.570 0.250 0.000 2.480 79 I HA 0.059 4.229 4.170 0.001 0.000 0.251 79 I C 2.824 179.101 176.117 0.267 0.000 1.124 79 I CA 1.376 62.886 61.300 0.350 0.000 1.444 79 I CB -0.922 37.258 38.000 0.299 0.000 1.098 79 I HN 0.321 nan 8.210 nan 0.000 0.428 80 A N 0.472 123.392 122.820 0.168 0.000 1.969 80 A HA -0.211 4.110 4.320 0.001 0.000 0.218 80 A C 2.279 179.895 177.584 0.052 0.000 1.169 80 A CA 1.390 53.497 52.037 0.116 0.000 0.635 80 A CB -0.675 18.376 19.000 0.085 0.000 0.810 80 A HN 0.473 nan 8.150 nan 0.000 0.445 81 E N -0.860 119.355 120.200 0.025 0.000 2.265 81 E HA -0.193 4.158 4.350 0.001 0.000 0.196 81 E C 1.278 177.786 176.600 -0.154 0.000 0.996 81 E CA 0.983 57.354 56.400 -0.049 0.000 0.832 81 E CB 0.112 29.785 29.700 -0.044 0.000 0.756 81 E HN 0.286 nan 8.360 nan 0.000 0.491 82 K N -0.896 119.382 120.400 -0.203 0.000 2.387 82 K HA 0.126 4.446 4.320 0.001 0.000 0.197 82 K C -0.459 175.798 176.600 -0.572 0.000 1.127 82 K CA 0.403 56.360 56.287 -0.550 0.000 0.950 82 K CB 0.656 32.652 32.500 -0.839 0.000 1.017 82 K HN -0.000 nan 8.250 nan 0.000 0.519 83 Y N 0.299 120.619 120.300 0.032 0.000 2.524 83 Y HA 0.387 4.938 4.550 0.001 0.000 0.347 83 Y C -0.183 175.739 175.900 0.037 0.000 1.005 83 Y CA -1.474 56.660 58.100 0.055 0.000 1.025 83 Y CB 1.342 39.858 38.460 0.093 0.000 1.275 83 Y HN -0.189 nan 8.280 nan 0.000 0.460 84 N N 1.235 120.063 118.700 0.215 0.000 2.419 84 N HA 0.478 5.218 4.740 0.001 0.000 0.277 84 N C -1.321 174.255 175.510 0.110 0.000 1.006 84 N CA -0.401 52.724 53.050 0.126 0.000 0.923 84 N CB 2.252 40.794 38.487 0.093 0.000 1.140 84 N HN 0.290 nan 8.380 nan 0.000 0.488 85 V N 1.660 121.608 119.914 0.057 0.000 2.398 85 V HA 0.471 4.592 4.120 0.001 0.000 0.286 85 V C 0.192 176.283 176.094 -0.005 0.000 1.026 85 V CA -0.520 61.788 62.300 0.013 0.000 0.868 85 V CB 1.222 33.011 31.823 -0.058 0.000 0.982 85 V HN 0.806 nan 8.190 nan 0.000 0.443 86 S N 4.128 119.844 115.700 0.026 0.000 2.599 86 S HA 0.830 5.301 4.470 0.001 0.000 0.294 86 S C -0.880 173.616 174.600 -0.173 0.000 1.094 86 S CA -0.766 57.397 58.200 -0.061 0.000 0.931 86 S CB 2.080 65.273 63.200 -0.012 0.000 1.093 86 S HN 0.659 nan 8.310 nan 0.000 0.488 87 V N 2.221 121.894 119.914 -0.402 0.000 2.769 87 V HA 0.710 4.831 4.120 0.001 0.000 0.312 87 V C -1.401 174.232 176.094 -0.768 0.000 1.058 87 V CA -0.349 61.708 62.300 -0.404 0.000 0.952 87 V CB 1.615 33.270 31.823 -0.281 0.000 1.019 87 V HN 1.088 nan 8.190 nan 0.000 0.445 88 H N 4.620 123.530 119.070 -0.266 0.000 3.046 88 H HA 0.445 5.002 4.556 0.002 0.000 0.363 88 H C -1.516 173.548 175.328 -0.440 0.000 1.203 88 H CA -0.205 55.742 56.048 -0.167 0.000 1.169 88 H CB 1.731 31.513 29.762 0.033 0.000 1.851 88 H HN 0.573 nan 8.280 nan 0.000 0.546 95 P HA 0.073 nan 4.420 nan 0.000 0.249 95 P C 0.544 178.014 177.300 0.284 0.000 1.241 95 P CA 0.065 63.276 63.100 0.184 0.000 0.781 95 P CB 0.192 31.870 31.700 -0.037 0.000 1.088 96 R N -0.107 120.515 120.500 0.203 0.000 2.276 96 R HA 0.205 4.545 4.340 0.001 0.000 0.203 96 R C 0.824 177.294 176.300 0.283 0.000 1.017 96 R CA 0.288 56.522 56.100 0.223 0.000 1.010 96 R CB -0.412 29.951 30.300 0.104 0.000 0.900 96 R HN 0.126 nan 8.270 nan 0.000 0.469 97 A N 0.226 123.203 122.820 0.261 0.000 2.305 97 A HA 0.588 4.909 4.320 0.001 0.000 0.322 97 A C -1.007 176.689 177.584 0.187 0.000 1.187 97 A CA -0.573 51.538 52.037 0.124 0.000 0.825 97 A CB 0.427 19.463 19.000 0.060 0.000 1.164 97 A HN 0.258 nan 8.150 nan 0.000 0.498 98 Y N -0.304 120.016 120.300 0.034 0.000 2.609 98 Y HA 0.766 5.316 4.550 0.001 0.000 0.336 98 Y C -0.280 175.589 175.900 -0.053 0.000 1.129 98 Y CA -1.018 56.967 58.100 -0.192 0.000 1.040 98 Y CB 0.789 38.943 38.460 -0.510 0.000 1.310 98 Y HN 0.750 nan 8.280 nan 0.000 0.460 99 S N 1.860 117.704 115.700 0.240 0.000 2.638 99 S HA 0.866 5.337 4.470 0.001 0.000 0.302 99 S C -1.348 173.432 174.600 0.301 0.000 1.096 99 S CA -1.034 57.347 58.200 0.302 0.000 0.953 99 S CB 1.927 65.322 63.200 0.324 0.000 1.107 99 S HN 0.766 nan 8.310 nan 0.000 0.503 100 L N 1.464 122.824 121.223 0.228 0.000 2.341 100 L HA 0.698 5.039 4.340 0.001 0.000 0.278 100 L C -1.113 175.839 176.870 0.137 0.000 1.005 100 L CA -1.035 53.895 54.840 0.150 0.000 0.818 100 L CB 1.735 43.821 42.059 0.044 0.000 1.259 100 L HN 0.435 nan 8.230 nan 0.000 0.418 101 V N 1.456 121.476 119.914 0.177 0.000 2.495 101 V HA 0.743 4.864 4.120 0.001 0.000 0.298 101 V C 0.339 176.493 176.094 0.099 0.000 1.031 101 V CA -0.445 61.933 62.300 0.129 0.000 0.871 101 V CB 1.814 33.698 31.823 0.101 0.000 0.988 101 V HN 0.892 nan 8.190 nan 0.000 0.432 102 G N 3.072 111.904 108.800 0.055 0.000 2.609 102 G HA2 0.712 4.672 3.960 0.001 0.000 0.308 102 G HA3 0.712 4.672 3.960 0.001 0.000 0.308 102 G C -1.027 173.911 174.900 0.064 0.000 1.369 102 G CA -0.508 44.606 45.100 0.024 0.000 0.958 102 G HN 1.059 nan 8.290 nan 0.000 0.499 103 V N 0.012 120.024 119.914 0.163 0.000 3.049 103 V HA 0.829 4.949 4.120 0.001 0.000 0.309 103 V C -2.926 173.394 176.094 0.376 0.000 1.148 103 V CA -2.952 59.486 62.300 0.230 0.000 0.990 103 V CB 2.294 34.209 31.823 0.152 0.000 1.039 103 V HN 0.499 nan 8.190 nan 0.000 0.430 104 P HA 0.242 nan 4.420 nan 0.000 0.268 104 P C -0.594 176.754 177.300 0.080 0.000 1.205 104 P CA 0.042 63.283 63.100 0.236 0.000 0.771 104 P CB 0.298 32.130 31.700 0.220 0.000 0.858 105 K N 1.091 121.465 120.400 -0.042 0.000 2.319 105 K HA 0.183 4.504 4.320 0.001 0.000 0.265 105 K C 0.278 176.843 176.600 -0.058 0.000 1.000 105 K CA -0.086 56.173 56.287 -0.047 0.000 0.943 105 K CB -0.014 32.431 32.500 -0.092 0.000 0.950 105 K HN 0.399 nan 8.250 nan 0.000 0.485 106 T N 1.143 115.678 114.554 -0.032 0.000 2.928 106 T HA 0.175 4.526 4.350 0.001 0.000 0.305 106 T C 1.158 175.821 174.700 -0.062 0.000 1.035 106 T CA 1.041 63.123 62.100 -0.031 0.000 1.145 106 T CB 0.518 69.377 68.868 -0.016 0.000 0.963 106 T HN 0.864 nan 8.240 nan 0.000 0.545 107 G N 2.300 111.063 108.800 -0.062 0.000 2.157 107 G HA2 -0.305 3.656 3.960 0.001 0.000 0.239 107 G HA3 -0.305 3.656 3.960 0.001 0.000 0.239 107 G C 0.879 175.702 174.900 -0.128 0.000 0.982 107 G CA 0.579 45.633 45.100 -0.077 0.000 0.650 107 G HN 0.968 nan 8.290 nan 0.000 0.527 108 T N -2.510 111.940 114.554 -0.174 0.000 3.037 108 T HA 0.436 4.787 4.350 0.001 0.000 0.251 108 T C 2.479 177.041 174.700 -0.230 0.000 1.079 108 T CA 1.683 63.581 62.100 -0.336 0.000 1.067 108 T CB 0.408 68.925 68.868 -0.585 0.000 0.948 108 T HN 2.127 nan 8.240 nan 0.000 0.496 109 G N 0.517 109.289 108.800 -0.046 0.000 2.184 109 G HA2 -0.249 3.712 3.960 0.001 0.000 0.264 109 G HA3 -0.249 3.712 3.960 0.001 0.000 0.264 109 G C -0.118 174.924 174.900 0.238 0.000 0.975 109 G CA 0.236 45.383 45.100 0.079 0.000 0.642 109 G HN 0.549 nan 8.290 nan 0.000 0.536 110 Y N 0.008 120.276 120.300 -0.053 0.000 2.326 110 Y HA 0.639 5.189 4.550 0.001 0.000 0.324 110 Y C 1.745 177.664 175.900 0.030 0.000 1.291 110 Y CA 0.107 58.193 58.100 -0.023 0.000 1.348 110 Y CB 1.728 40.140 38.460 -0.080 0.000 1.294 110 Y HN 0.058 nan 8.280 nan 0.000 0.525 111 T N -1.094 113.562 114.554 0.170 0.000 3.236 111 T HA 0.202 4.552 4.350 0.001 0.000 0.265 111 T C 0.243 175.021 174.700 0.129 0.000 0.912 111 T CA -0.377 61.797 62.100 0.123 0.000 0.946 111 T CB -0.039 68.869 68.868 0.067 0.000 1.241 111 T HN 0.207 nan 8.240 nan 0.000 0.513 112 L N 3.011 124.295 121.223 0.102 0.000 2.499 112 L HA 0.357 4.698 4.340 0.001 0.000 0.273 112 L C 0.087 177.043 176.870 0.143 0.000 1.195 112 L CA 0.239 55.135 54.840 0.093 0.000 0.882 112 L CB 0.417 42.503 42.059 0.045 0.000 1.133 112 L HN 0.230 nan 8.230 nan 0.000 0.483 113 S N 1.983 117.747 115.700 0.108 0.000 2.811 113 S HA 0.810 5.280 4.470 0.001 0.000 0.311 113 S C -0.753 173.895 174.600 0.079 0.000 1.152 113 S CA -0.645 57.613 58.200 0.096 0.000 0.864 113 S CB 2.596 65.869 63.200 0.122 0.000 1.226 113 S HN 0.286 nan 8.310 nan 0.000 0.541 114 V N 1.909 121.868 119.914 0.075 0.000 3.012 114 V HA 0.719 4.839 4.120 0.001 0.000 0.307 114 V C -1.689 174.494 176.094 0.149 0.000 1.166 114 V CA -0.616 61.735 62.300 0.085 0.000 0.974 114 V CB 2.078 33.896 31.823 -0.010 0.000 1.040 114 V HN 0.965 nan 8.190 nan 0.000 0.428 115 W N 5.194 126.468 121.300 -0.043 0.000 3.167 115 W HA 0.864 5.525 4.660 0.001 0.000 0.324 115 W C -1.759 174.726 176.519 -0.056 0.000 1.230 115 W CA -1.152 56.106 57.345 -0.144 0.000 1.184 115 W CB 1.765 31.016 29.460 -0.348 0.000 1.414 115 W HN 0.784 nan 8.180 nan 0.000 0.551 116 M N 2.638 122.201 119.600 -0.062 0.000 2.643 116 M HA 0.511 4.992 4.480 0.001 0.000 0.276 116 M C -1.864 174.463 176.300 0.045 0.000 1.200 116 M CA -0.744 54.408 55.300 -0.247 0.000 0.863 116 M CB 2.058 34.478 32.600 -0.299 0.000 1.711 116 M HN 0.451 nan 8.290 nan 0.000 0.492 117 N N -0.378 118.332 118.700 0.016 0.000 2.653 117 N HA 0.589 5.329 4.740 0.001 0.000 0.294 117 N C 0.010 175.442 175.510 -0.129 0.000 1.305 117 N CA -0.405 52.676 53.050 0.051 0.000 0.827 117 N CB 1.018 39.606 38.487 0.168 0.000 1.415 117 N HN 0.768 nan 8.380 nan 0.000 0.546 118 S N -1.689 113.788 115.700 -0.372 0.000 2.515 118 S HA -0.043 4.428 4.470 0.001 0.000 0.231 118 S C 1.183 175.638 174.600 -0.241 0.000 0.987 118 S CA 0.454 58.315 58.200 -0.566 0.000 0.936 118 S CB -0.896 61.604 63.200 -1.167 0.000 0.766 118 S HN 0.622 nan 8.310 nan 0.000 0.528 119 V N -2.214 117.616 119.914 -0.140 0.000 3.249 119 V HA 0.775 4.895 4.120 0.001 0.000 0.338 119 V C 1.275 177.339 176.094 -0.050 0.000 1.363 119 V CA -0.134 62.123 62.300 -0.072 0.000 1.205 119 V CB -0.897 30.903 31.823 -0.038 0.000 1.164 119 V HN 0.555 nan 8.190 nan 0.000 0.458 120 G N -0.067 108.695 108.800 -0.063 0.000 2.195 120 G HA2 -0.213 3.748 3.960 0.001 0.000 0.246 120 G HA3 -0.213 3.748 3.960 0.001 0.000 0.246 120 G C -0.194 174.656 174.900 -0.082 0.000 0.984 120 G CA 0.128 45.191 45.100 -0.060 0.000 0.633 120 G HN 0.580 nan 8.290 nan 0.000 0.525 121 D N 1.610 121.961 120.400 -0.083 0.000 2.339 121 D HA 0.490 5.131 4.640 0.001 0.000 0.256 121 D C 0.747 176.891 176.300 -0.261 0.000 1.214 121 D CA 1.113 55.032 54.000 -0.136 0.000 0.877 121 D CB 1.232 42.043 40.800 0.018 0.000 1.111 121 D HN 0.464 nan 8.370 nan 0.000 0.478 122 G N 1.667 110.249 108.800 -0.364 0.000 2.448 122 G HA2 0.556 4.517 3.960 0.001 0.000 0.324 122 G HA3 0.556 4.517 3.960 0.001 0.000 0.324 122 G C -1.436 173.126 174.900 -0.563 0.000 1.203 122 G CA -0.442 44.480 45.100 -0.298 0.000 0.954 122 G HN 0.321 nan 8.290 nan 0.000 0.480 123 Y N -0.114 119.988 120.300 -0.331 0.000 2.479 123 Y HA 0.437 4.988 4.550 0.001 0.000 0.338 123 Y C 0.186 176.038 175.900 -0.079 0.000 1.055 123 Y CA -0.923 56.992 58.100 -0.307 0.000 1.023 123 Y CB 2.580 40.655 38.460 -0.642 0.000 1.287 123 Y HN 0.302 nan 8.280 nan 0.000 0.447 124 K N 2.511 122.977 120.400 0.110 0.000 2.213 124 K HA 0.706 5.027 4.320 0.001 0.000 0.270 124 K C -1.245 175.432 176.600 0.127 0.000 1.002 124 K CA -0.451 55.896 56.287 0.101 0.000 0.868 124 K CB 1.117 33.615 32.500 -0.003 0.000 1.093 124 K HN 0.626 nan 8.250 nan 0.000 0.454 125 c N 1.544 120.226 118.600 0.137 0.000 2.562 125 c HA 0.416 4.987 4.570 0.001 0.000 0.332 125 c C 1.731 175.878 174.090 0.095 0.000 1.201 125 c CA -0.870 55.543 56.329 0.141 0.000 1.803 125 c CB 1.293 43.915 42.510 0.186 0.000 2.328 125 c HN 0.909 nan 8.230 nan 0.000 0.500 126 R N 0.525 121.074 120.500 0.083 0.000 2.093 126 R HA 0.045 4.386 4.340 0.001 0.000 0.224 126 R C -0.210 176.128 176.300 0.063 0.000 1.101 126 R CA 1.177 57.313 56.100 0.060 0.000 0.979 126 R CB -0.058 30.271 30.300 0.048 0.000 0.877 126 R HN 0.932 nan 8.270 nan 0.000 0.441 127 D N -2.705 117.738 120.400 0.071 0.000 2.610 127 D HA 0.332 4.972 4.640 0.001 0.000 0.271 127 D C 0.038 176.386 176.300 0.080 0.000 1.174 127 D CA -0.523 53.520 54.000 0.071 0.000 0.949 127 D CB 0.670 41.501 40.800 0.053 0.000 1.430 127 D HN -0.139 nan 8.370 nan 0.000 0.467 128 A N 0.046 122.913 122.820 0.078 0.000 1.929 128 A HA 0.223 4.544 4.320 0.001 0.000 0.216 128 A C 2.114 179.727 177.584 0.048 0.000 1.176 128 A CA 1.928 54.012 52.037 0.078 0.000 0.628 128 A CB -1.309 17.739 19.000 0.082 0.000 0.816 128 A HN 0.700 nan 8.150 nan 0.000 0.444 129 A N -0.142 122.698 122.820 0.033 0.000 1.908 129 A HA -0.121 4.200 4.320 0.001 0.000 0.218 129 A C 2.409 179.989 177.584 -0.006 0.000 1.181 129 A CA 2.220 54.262 52.037 0.008 0.000 0.627 129 A CB -0.842 18.161 19.000 0.006 0.000 0.818 129 A HN 0.471 nan 8.150 nan 0.000 0.445 130 S N -0.247 115.463 115.700 0.017 0.000 2.402 130 S HA 0.072 4.543 4.470 0.001 0.000 0.229 130 S C 2.211 176.811 174.600 0.000 0.000 1.021 130 S CA 0.987 59.195 58.200 0.014 0.000 0.974 130 S CB -0.336 62.897 63.200 0.056 0.000 0.800 130 S HN 0.792 nan 8.310 nan 0.000 0.484 131 A N 2.002 124.853 122.820 0.051 0.000 1.897 131 A HA 0.022 4.343 4.320 0.001 0.000 0.215 131 A C 2.126 179.636 177.584 -0.124 0.000 1.181 131 A CA 0.779 52.860 52.037 0.074 0.000 0.620 131 A CB -0.358 18.741 19.000 0.165 0.000 0.821 131 A HN 0.339 nan 8.150 nan 0.000 0.443 132 R N -0.546 119.918 120.500 -0.060 0.000 2.152 132 R HA -0.051 4.290 4.340 0.001 0.000 0.232 132 R C 2.011 178.268 176.300 -0.072 0.000 1.117 132 R CA 1.096 57.151 56.100 -0.076 0.000 0.981 132 R CB -0.282 29.984 30.300 -0.057 0.000 0.870 132 R HN 0.491 nan 8.270 nan 0.000 0.451 133 A N 0.018 122.764 122.820 -0.123 0.000 2.218 133 A HA 0.007 4.327 4.320 0.001 0.000 0.209 133 A C -0.433 176.947 177.584 -0.340 0.000 1.168 133 A CA 0.062 51.972 52.037 -0.212 0.000 0.804 133 A CB -0.142 18.764 19.000 -0.156 0.000 0.834 133 A HN 0.442 nan 8.150 nan 0.000 0.482 134 H N -1.389 117.136 119.070 -0.909 0.000 2.756 134 H HA -0.130 4.426 4.556 0.001 0.000 0.315 134 H C -0.222 174.552 175.328 -0.923 0.000 1.210 134 H CA 0.455 55.380 56.048 -1.872 0.000 1.150 134 H CB -2.604 25.988 29.762 -1.951 0.000 1.463 134 H HN 0.475 nan 8.280 nan 0.000 0.427 135 L N 0.145 121.194 121.223 -0.290 0.000 2.461 135 L HA 0.040 4.381 4.340 0.001 0.000 0.272 135 L C 1.531 178.440 176.870 0.065 0.000 1.197 135 L CA 0.583 55.389 54.840 -0.058 0.000 0.836 135 L CB 0.598 42.656 42.059 -0.002 0.000 1.105 135 L HN 0.407 nan 8.230 nan 0.000 0.477 136 E N -0.288 119.927 120.200 0.026 0.000 2.465 136 E HA 0.026 4.377 4.350 0.001 0.000 0.209 136 E C -0.073 176.628 176.600 0.168 0.000 0.951 136 E CA 0.047 56.481 56.400 0.057 0.000 0.997 136 E CB 0.818 30.568 29.700 0.083 0.000 1.025 136 E HN 0.744 nan 8.360 nan 0.000 0.500 137 T N -1.129 113.489 114.554 0.107 0.000 2.797 137 T HA 0.487 4.837 4.350 0.001 0.000 0.279 137 T C 0.082 174.832 174.700 0.082 0.000 0.991 137 T CA -0.803 61.354 62.100 0.094 0.000 0.979 137 T CB 1.279 70.185 68.868 0.063 0.000 0.943 137 T HN -0.087 nan 8.240 nan 0.000 0.444 138 L N 3.106 124.376 121.223 0.079 0.000 2.467 138 L HA 0.510 4.850 4.340 0.001 0.000 0.270 138 L C 0.659 177.555 176.870 0.042 0.000 1.205 138 L CA 0.158 55.034 54.840 0.060 0.000 0.828 138 L CB 0.774 42.864 42.059 0.052 0.000 1.101 138 L HN 1.168 nan 8.230 nan 0.000 0.479 143 G N -1.051 107.780 108.800 0.051 0.000 2.566 143 G HA2 0.333 4.294 3.960 0.001 0.000 0.599 143 G HA3 0.333 4.294 3.960 0.001 0.000 0.599 143 G C -0.535 174.427 174.900 0.104 0.000 1.292 143 G CA 0.070 45.211 45.100 0.068 0.000 0.922 143 G HN 2.219 nan 8.290 nan 0.000 0.514 144 c N -0.411 118.274 118.600 0.142 0.000 3.154 144 c HA 0.960 5.531 4.570 0.001 0.000 0.312 144 c C -0.376 173.847 174.090 0.222 0.000 1.349 144 c CA -0.348 56.105 56.329 0.206 0.000 1.518 144 c CB 1.608 44.311 42.510 0.322 0.000 1.934 144 c HN 1.186 nan 8.230 nan 0.000 0.462 145 E N 0.372 120.715 120.200 0.238 0.000 2.321 145 E HA 0.633 4.983 4.350 0.001 0.000 0.278 145 E C -0.992 175.653 176.600 0.074 0.000 0.902 145 E CA -0.621 55.888 56.400 0.181 0.000 0.758 145 E CB 1.370 31.110 29.700 0.067 0.000 1.213 145 E HN 0.891 nan 8.360 nan 0.000 0.426 146 A N 1.990 124.764 122.820 -0.077 0.000 2.548 146 A HA 0.386 4.707 4.320 0.001 0.000 0.247 146 A C 0.395 177.777 177.584 -0.337 0.000 1.067 146 A CA 0.329 52.057 52.037 -0.516 0.000 0.757 146 A CB -0.775 17.950 19.000 -0.458 0.000 0.996 146 A HN 0.714 nan 8.150 nan 0.000 0.504 147 F N 0.000 119.714 119.950 -0.394 0.000 2.286 147 F HA 0.000 4.528 4.527 0.001 0.000 0.279 147 F CA 0.000 57.763 58.000 -0.395 0.000 1.383 147 F CB 0.000 38.559 39.000 -0.735 0.000 1.145 147 F HN 0.000 nan 8.300 nan 0.000 0.574