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 1llm_1_C DATA FIRST_RESID 101 DATA SEQUENCE MKPFQCRICM RNFSRSDHLT THIRTHTGEK PFACDICGRK FARSDERKRH DATA SEQUENCE RDIQHILPIL EDKVEELLSK NYHLENEVAR LKKLVGE 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 101 M HA 0.000 nan 4.480 nan 0.000 0.227 101 M C 0.000 176.292 176.300 -0.013 0.000 1.140 101 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 101 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 102 K N 5.462 125.832 120.400 -0.050 0.000 2.624 102 K HA 0.354 4.674 4.320 -0.000 0.000 0.200 102 K C -2.111 174.407 176.600 -0.136 0.000 1.036 102 K CA -1.336 54.931 56.287 -0.034 0.000 1.029 102 K CB 1.301 33.771 32.500 -0.050 0.000 1.317 102 K HN 0.346 nan 8.250 nan 0.000 0.555 103 P HA -0.012 nan 4.420 nan 0.000 0.249 103 P C -0.533 176.350 177.300 -0.694 0.000 1.229 103 P CA 0.220 62.956 63.100 -0.608 0.000 0.788 103 P CB 0.083 31.279 31.700 -0.840 0.000 1.072 104 F N 0.548 120.561 119.950 0.105 0.000 2.375 104 F HA 0.458 4.984 4.527 -0.000 0.000 0.361 104 F C 0.774 176.706 175.800 0.219 0.000 1.117 104 F CA -0.947 57.141 58.000 0.146 0.000 1.037 104 F CB 1.499 40.590 39.000 0.153 0.000 1.192 104 F HN -0.239 nan 8.300 nan 0.000 0.452 105 Q N 2.795 122.761 119.800 0.276 0.000 2.256 105 Q HA 0.420 4.760 4.340 -0.000 0.000 0.257 105 Q C -0.881 175.278 176.000 0.266 0.000 0.936 105 Q CA -0.746 55.197 55.803 0.232 0.000 0.903 105 Q CB 1.814 30.617 28.738 0.109 0.000 1.263 105 Q HN 0.883 nan 8.270 nan 0.000 0.440 106 C N 4.787 124.283 119.300 0.326 0.000 2.499 106 C HA 0.362 4.822 4.460 -0.000 0.000 0.386 106 C C 1.198 176.308 174.990 0.199 0.000 1.293 106 C CA -0.533 58.682 59.018 0.328 0.000 1.884 106 C CB -0.154 27.908 27.740 0.537 0.000 2.509 106 C HN 0.941 nan 8.230 nan 0.000 0.566 107 R N 4.296 124.880 120.500 0.140 0.000 2.299 107 R HA 0.069 4.408 4.340 -0.000 0.000 0.197 107 R C 1.488 177.802 176.300 0.024 0.000 0.971 107 R CA 0.626 56.770 56.100 0.073 0.000 1.030 107 R CB -0.176 30.158 30.300 0.057 0.000 0.932 107 R HN 0.729 nan 8.270 nan 0.000 0.477 108 I N -0.215 120.350 120.570 -0.008 0.000 2.385 108 I HA -0.152 4.017 4.170 -0.000 0.000 0.244 108 I C 2.246 178.298 176.117 -0.107 0.000 1.089 108 I CA 1.113 62.315 61.300 -0.164 0.000 1.410 108 I CB -1.073 36.592 38.000 -0.559 0.000 1.117 108 I HN 0.140 nan 8.210 nan 0.000 0.429 109 C N -0.778 118.525 119.300 0.006 0.000 3.065 109 C HA 0.332 4.792 4.460 -0.000 0.000 0.285 109 C C 1.426 176.472 174.990 0.093 0.000 1.257 109 C CA -0.255 58.820 59.018 0.095 0.000 1.691 109 C CB 0.437 28.335 27.740 0.264 0.000 2.089 109 C HN 0.559 nan 8.230 nan 0.000 0.630 110 M N -0.405 119.255 119.600 0.100 0.000 2.943 110 M HA -0.149 4.331 4.480 -0.000 0.000 0.198 110 M C 0.269 176.586 176.300 0.027 0.000 0.606 110 M CA 1.034 56.372 55.300 0.063 0.000 0.744 110 M CB -2.441 30.177 32.600 0.030 0.000 2.671 110 M HN 0.806 nan 8.290 nan 0.000 0.342 111 R N 1.967 122.485 120.500 0.031 0.000 2.543 111 R HA 0.307 4.647 4.340 -0.000 0.000 0.277 111 R C 0.238 176.376 176.300 -0.269 0.000 1.074 111 R CA 0.035 56.030 56.100 -0.175 0.000 1.076 111 R CB 0.679 30.811 30.300 -0.280 0.000 0.993 111 R HN 0.226 nan 8.270 nan 0.000 0.459 112 N N 2.801 121.246 118.700 -0.425 0.000 2.466 112 N HA 0.354 5.094 4.740 -0.000 0.000 0.294 112 N C -1.252 173.869 175.510 -0.648 0.000 1.129 112 N CA -0.072 52.796 53.050 -0.303 0.000 0.931 112 N CB 1.203 39.597 38.487 -0.156 0.000 1.193 112 N HN 0.305 nan 8.380 nan 0.000 0.500 113 F N -0.721 119.284 119.950 0.092 0.000 2.588 113 F HA 0.214 4.741 4.527 -0.000 0.000 0.314 113 F C 1.589 177.543 175.800 0.257 0.000 1.069 113 F CA -0.876 57.211 58.000 0.145 0.000 0.931 113 F CB 1.489 40.586 39.000 0.160 0.000 1.260 113 F HN 0.436 nan 8.300 nan 0.000 0.465 114 S N 0.552 116.484 115.700 0.388 0.000 2.481 114 S HA 0.171 4.641 4.470 -0.000 0.000 0.231 114 S C 0.518 175.395 174.600 0.460 0.000 0.996 114 S CA 0.392 58.793 58.200 0.335 0.000 0.942 114 S CB -0.134 63.199 63.200 0.222 0.000 0.768 114 S HN 0.591 nan 8.310 nan 0.000 0.520 115 R N 0.651 121.390 120.500 0.398 0.000 2.621 115 R HA 0.360 4.700 4.340 -0.000 0.000 0.284 115 R C 0.793 176.858 176.300 -0.393 0.000 0.998 115 R CA 0.299 56.383 56.100 -0.027 0.000 0.895 115 R CB 1.806 31.968 30.300 -0.229 0.000 1.195 115 R HN 0.343 nan 8.270 nan 0.000 0.450 116 S N 0.866 115.901 115.700 -1.108 0.000 2.399 116 S HA -0.183 4.286 4.470 -0.000 0.000 0.231 116 S C 1.294 175.646 174.600 -0.414 0.000 1.022 116 S CA 1.658 59.274 58.200 -0.974 0.000 0.983 116 S CB -0.141 62.403 63.200 -1.094 0.000 0.803 116 S HN 0.765 nan 8.310 nan 0.000 0.480 117 D N 0.858 121.035 120.400 -0.371 0.000 2.183 117 D HA -0.181 4.459 4.640 -0.000 0.000 0.203 117 D C 1.530 177.760 176.300 -0.116 0.000 0.969 117 D CA 1.162 55.024 54.000 -0.229 0.000 0.842 117 D CB -0.821 39.843 40.800 -0.228 0.000 0.957 117 D HN 0.461 nan 8.370 nan 0.000 0.484 118 H N 0.095 119.075 119.070 -0.150 0.000 2.462 118 H HA 0.060 4.616 4.556 -0.000 0.000 0.292 118 H C 2.082 177.192 175.328 -0.364 0.000 1.049 118 H CA 0.442 56.390 56.048 -0.166 0.000 1.334 118 H CB -0.251 29.477 29.762 -0.057 0.000 1.404 118 H HN 0.183 nan 8.280 nan 0.000 0.544 119 L N 0.473 121.548 121.223 -0.247 0.000 2.027 119 L HA -0.096 4.243 4.340 -0.000 0.000 0.206 119 L C 2.064 178.831 176.870 -0.171 0.000 1.074 119 L CA 1.761 56.374 54.840 -0.378 0.000 0.745 119 L CB -0.929 41.101 42.059 -0.048 0.000 0.898 119 L HN 0.071 nan 8.230 nan 0.000 0.433 120 T N -0.652 113.843 114.554 -0.099 0.000 2.684 120 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 120 T C 1.779 176.460 174.700 -0.032 0.000 1.036 120 T CA 2.246 64.320 62.100 -0.043 0.000 1.148 120 T CB -0.765 68.082 68.868 -0.034 0.000 0.863 120 T HN 0.712 nan 8.240 nan 0.000 0.436 121 T N 0.186 114.723 114.554 -0.028 0.000 2.821 121 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 121 T C 1.814 176.468 174.700 -0.077 0.000 1.046 121 T CA 1.721 63.811 62.100 -0.015 0.000 1.139 121 T CB -0.717 68.162 68.868 0.019 0.000 0.871 121 T HN 0.603 nan 8.240 nan 0.000 0.454 122 H N 1.647 120.581 119.070 -0.228 0.000 2.352 122 H HA 0.038 4.594 4.556 -0.000 0.000 0.299 122 H C 1.929 177.139 175.328 -0.197 0.000 1.097 122 H CA 1.769 57.651 56.048 -0.276 0.000 1.311 122 H CB -0.763 28.638 29.762 -0.601 0.000 1.377 122 H HN 0.423 nan 8.280 nan 0.000 0.504 123 I N 0.410 120.851 120.570 -0.216 0.000 2.423 123 I HA -0.257 3.912 4.170 -0.000 0.000 0.254 123 I C 2.313 178.338 176.117 -0.153 0.000 1.151 123 I CA 1.233 62.472 61.300 -0.102 0.000 1.421 123 I CB -0.296 37.745 38.000 0.069 0.000 1.079 123 I HN 0.318 nan 8.210 nan 0.000 0.431 124 R N 0.285 120.695 120.500 -0.149 0.000 2.241 124 R HA -0.124 4.216 4.340 -0.000 0.000 0.224 124 R C 2.314 178.518 176.300 -0.161 0.000 1.101 124 R CA 1.748 57.788 56.100 -0.099 0.000 0.995 124 R CB -0.652 29.624 30.300 -0.041 0.000 0.870 124 R HN 0.539 nan 8.270 nan 0.000 0.463 125 T N -1.802 112.552 114.554 -0.334 0.000 2.915 125 T HA -0.120 4.230 4.350 -0.000 0.000 0.269 125 T C 1.541 176.047 174.700 -0.324 0.000 1.071 125 T CA 1.002 62.886 62.100 -0.360 0.000 1.132 125 T CB -0.147 68.422 68.868 -0.497 0.000 0.878 125 T HN 0.295 nan 8.240 nan 0.000 0.479 126 H N 1.373 120.356 119.070 -0.145 0.000 2.418 126 H HA 0.137 4.692 4.556 -0.000 0.000 0.300 126 H C 2.871 178.169 175.328 -0.051 0.000 1.041 126 H CA 1.872 57.872 56.048 -0.079 0.000 1.364 126 H CB -0.589 29.134 29.762 -0.064 0.000 1.439 126 H HN 0.648 nan 8.280 nan 0.000 0.540 127 T N -2.370 112.222 114.554 0.063 0.000 3.043 127 T HA 0.146 4.496 4.350 -0.000 0.000 0.263 127 T C 1.806 176.507 174.700 0.001 0.000 1.094 127 T CA 1.007 63.126 62.100 0.030 0.000 1.127 127 T CB -0.158 68.721 68.868 0.020 0.000 0.905 127 T HN 0.510 nan 8.240 nan 0.000 0.490 128 G N 1.189 109.978 108.800 -0.018 0.000 2.148 128 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.254 128 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.254 128 G C -0.190 174.694 174.900 -0.026 0.000 0.981 128 G CA 0.252 45.337 45.100 -0.026 0.000 0.670 128 G HN 0.802 nan 8.290 nan 0.000 0.528 129 E N 0.634 120.822 120.200 -0.021 0.000 2.376 129 E HA 0.361 4.711 4.350 -0.000 0.000 0.266 129 E C 0.041 176.639 176.600 -0.004 0.000 1.009 129 E CA 0.108 56.497 56.400 -0.019 0.000 0.902 129 E CB 0.187 29.877 29.700 -0.017 0.000 0.972 129 E HN 0.329 nan 8.360 nan 0.000 0.439 130 K N 5.746 126.138 120.400 -0.014 0.000 2.687 130 K HA 0.222 4.541 4.320 -0.000 0.000 0.197 130 K C -2.178 174.417 176.600 -0.009 0.000 1.049 130 K CA -1.546 54.755 56.287 0.022 0.000 1.030 130 K CB 1.600 34.083 32.500 -0.029 0.000 1.261 130 K HN 0.298 nan 8.250 nan 0.000 0.565 131 P HA -0.064 nan 4.420 nan 0.000 0.229 131 P C -0.475 176.563 177.300 -0.437 0.000 1.160 131 P CA 0.657 63.556 63.100 -0.334 0.000 0.777 131 P CB 0.206 31.538 31.700 -0.613 0.000 0.814 132 F N 0.298 120.295 119.950 0.078 0.000 2.361 132 F HA 0.554 5.081 4.527 -0.000 0.000 0.364 132 F C 0.705 176.613 175.800 0.179 0.000 1.120 132 F CA -1.476 56.595 58.000 0.118 0.000 1.102 132 F CB 0.534 39.610 39.000 0.127 0.000 1.183 132 F HN -0.205 nan 8.300 nan 0.000 0.476 133 A N 2.421 125.384 122.820 0.238 0.000 2.290 133 A HA 0.462 4.782 4.320 -0.000 0.000 0.310 133 A C -0.344 177.387 177.584 0.244 0.000 1.202 133 A CA -0.714 51.439 52.037 0.193 0.000 0.837 133 A CB 0.530 19.578 19.000 0.080 0.000 1.139 133 A HN 0.955 nan 8.150 nan 0.000 0.509 134 C N 3.607 123.087 119.300 0.301 0.000 2.629 134 C HA 0.248 4.707 4.460 -0.000 0.000 0.410 134 C C 1.500 176.592 174.990 0.171 0.000 1.339 134 C CA 0.185 59.386 59.018 0.306 0.000 1.810 134 C CB -0.879 27.152 27.740 0.485 0.000 2.549 134 C HN 0.933 nan 8.230 nan 0.000 0.589 135 D N 3.921 124.393 120.400 0.120 0.000 2.264 135 D HA -0.142 4.498 4.640 -0.000 0.000 0.208 135 D C 1.463 177.764 176.300 0.002 0.000 0.966 135 D CA 1.271 55.303 54.000 0.054 0.000 0.864 135 D CB -0.228 40.597 40.800 0.042 0.000 0.933 135 D HN 0.742 nan 8.370 nan 0.000 0.499 136 I N 0.103 120.646 120.570 -0.046 0.000 2.628 136 I HA -0.061 4.109 4.170 -0.000 0.000 0.255 136 I C 2.135 178.166 176.117 -0.143 0.000 1.119 136 I CA 0.934 62.115 61.300 -0.199 0.000 1.448 136 I CB 0.205 37.875 38.000 -0.550 0.000 1.133 136 I HN 0.263 nan 8.210 nan 0.000 0.438 137 C N -1.172 118.124 119.300 -0.005 0.000 3.403 137 C HA 0.609 5.069 4.460 -0.000 0.000 0.317 137 C C 1.762 176.811 174.990 0.098 0.000 1.346 137 C CA 0.033 59.108 59.018 0.096 0.000 1.743 137 C CB 0.069 27.972 27.740 0.273 0.000 2.308 137 C HN 0.660 nan 8.230 nan 0.000 0.675 138 G N 1.421 110.282 108.800 0.102 0.000 2.176 138 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.253 138 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.253 138 G C 0.269 175.184 174.900 0.025 0.000 0.979 138 G CA 0.391 45.527 45.100 0.060 0.000 0.641 138 G HN 0.942 nan 8.290 nan 0.000 0.530 139 R N 0.944 121.459 120.500 0.026 0.000 2.570 139 R HA 0.365 4.705 4.340 -0.000 0.000 0.277 139 R C 0.113 176.248 176.300 -0.276 0.000 1.039 139 R CA 0.158 56.146 56.100 -0.185 0.000 1.065 139 R CB 0.317 30.435 30.300 -0.303 0.000 0.964 139 R HN 0.073 nan 8.270 nan 0.000 0.428 140 K N 4.050 124.182 120.400 -0.447 0.000 2.138 140 K HA 0.338 4.658 4.320 -0.000 0.000 0.263 140 K C -0.879 175.328 176.600 -0.654 0.000 0.965 140 K CA -0.295 55.803 56.287 -0.316 0.000 0.868 140 K CB 1.236 33.633 32.500 -0.172 0.000 1.083 140 K HN 0.362 nan 8.250 nan 0.000 0.443 141 F N -0.890 119.098 119.950 0.063 0.000 2.599 141 F HA 0.317 4.844 4.527 -0.000 0.000 0.311 141 F C 1.057 176.960 175.800 0.172 0.000 1.076 141 F CA -0.932 57.111 58.000 0.073 0.000 0.937 141 F CB 1.681 40.710 39.000 0.048 0.000 1.282 141 F HN 0.590 nan 8.300 nan 0.000 0.460 142 A N 1.689 124.679 122.820 0.284 0.000 2.014 142 A HA 0.129 4.449 4.320 -0.000 0.000 0.218 142 A C 0.784 178.564 177.584 0.327 0.000 1.163 142 A CA 0.982 53.161 52.037 0.236 0.000 0.652 142 A CB -0.159 18.904 19.000 0.105 0.000 0.808 142 A HN 0.660 nan 8.150 nan 0.000 0.449 143 R N -1.301 119.301 120.500 0.170 0.000 2.795 143 R HA 0.363 4.703 4.340 -0.000 0.000 0.275 143 R C 1.018 176.890 176.300 -0.714 0.000 0.981 143 R CA 0.278 56.254 56.100 -0.207 0.000 0.917 143 R CB 1.386 31.608 30.300 -0.131 0.000 1.202 143 R HN 0.283 nan 8.270 nan 0.000 0.469 144 S N 0.296 115.157 115.700 -1.397 0.000 2.382 144 S HA -0.192 4.277 4.470 -0.000 0.000 0.228 144 S C 1.355 175.669 174.600 -0.476 0.000 1.027 144 S CA 1.689 59.222 58.200 -1.111 0.000 0.991 144 S CB -0.266 62.391 63.200 -0.905 0.000 0.823 144 S HN 0.796 nan 8.310 nan 0.000 0.469 145 D N 1.452 121.643 120.400 -0.349 0.000 2.178 145 D HA -0.171 4.469 4.640 -0.000 0.000 0.202 145 D C 1.649 177.807 176.300 -0.236 0.000 0.974 145 D CA 1.165 55.029 54.000 -0.226 0.000 0.841 145 D CB -0.539 40.170 40.800 -0.152 0.000 0.953 145 D HN 0.628 nan 8.370 nan 0.000 0.478 146 E N 0.478 120.525 120.200 -0.255 0.000 2.072 146 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 146 E C 2.374 178.564 176.600 -0.682 0.000 0.985 146 E CA 0.613 56.842 56.400 -0.285 0.000 0.801 146 E CB -0.047 29.600 29.700 -0.088 0.000 0.750 146 E HN 0.231 nan 8.360 nan 0.000 0.452 147 R N 1.601 121.648 120.500 -0.755 0.000 2.081 147 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 147 R C 2.277 178.330 176.300 -0.413 0.000 1.131 147 R CA 1.652 57.211 56.100 -0.901 0.000 0.960 147 R CB -0.042 30.099 30.300 -0.265 0.000 0.856 147 R HN -0.054 nan 8.270 nan 0.000 0.436 148 K N 0.260 120.498 120.400 -0.270 0.000 2.063 148 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 148 K C 2.231 178.742 176.600 -0.149 0.000 1.048 148 K CA 1.664 57.856 56.287 -0.159 0.000 0.928 148 K CB -0.050 32.370 32.500 -0.133 0.000 0.713 148 K HN 0.119 nan 8.250 nan 0.000 0.442 149 R N -0.840 119.556 120.500 -0.174 0.000 2.115 149 R HA -0.130 4.210 4.340 -0.000 0.000 0.226 149 R C 2.333 178.555 176.300 -0.129 0.000 1.100 149 R CA 1.518 57.541 56.100 -0.129 0.000 0.980 149 R CB -0.204 30.034 30.300 -0.104 0.000 0.875 149 R HN 0.412 nan 8.270 nan 0.000 0.445 150 H N 0.085 118.989 119.070 -0.277 0.000 2.299 150 H HA -0.072 4.484 4.556 -0.000 0.000 0.302 150 H C 2.127 177.345 175.328 -0.184 0.000 1.078 150 H CA 2.043 57.954 56.048 -0.228 0.000 1.323 150 H CB 0.040 29.599 29.762 -0.339 0.000 1.381 150 H HN -0.026 nan 8.280 nan 0.000 0.498 151 R N 0.081 120.448 120.500 -0.221 0.000 2.075 151 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 151 R C 1.525 177.750 176.300 -0.125 0.000 1.126 151 R CA 1.695 57.727 56.100 -0.113 0.000 0.963 151 R CB -0.102 30.276 30.300 0.130 0.000 0.858 151 R HN 0.403 nan 8.270 nan 0.000 0.435 152 D N 0.450 120.784 120.400 -0.111 0.000 2.092 152 D HA -0.173 4.467 4.640 -0.000 0.000 0.193 152 D C 1.850 178.087 176.300 -0.105 0.000 0.994 152 D CA 1.604 55.554 54.000 -0.083 0.000 0.828 152 D CB -0.037 40.717 40.800 -0.076 0.000 0.963 152 D HN 0.347 nan 8.370 nan 0.000 0.450 153 I N 0.159 120.637 120.570 -0.153 0.000 2.731 153 I HA -0.110 4.060 4.170 -0.000 0.000 0.260 153 I C 2.037 178.030 176.117 -0.206 0.000 1.138 153 I CA 0.352 61.566 61.300 -0.144 0.000 1.461 153 I CB 0.016 37.947 38.000 -0.114 0.000 1.128 153 I HN -0.150 nan 8.210 nan 0.000 0.438 154 Q N 0.030 119.600 119.800 -0.383 0.000 2.245 154 Q HA -0.061 4.279 4.340 -0.000 0.000 0.201 154 Q C 1.597 177.289 176.000 -0.514 0.000 0.955 154 Q CA 1.320 56.812 55.803 -0.518 0.000 0.870 154 Q CB -0.003 28.232 28.738 -0.839 0.000 0.945 154 Q HN 0.617 nan 8.270 nan 0.000 0.461 155 H N -1.253 117.724 119.070 -0.156 0.000 2.179 155 H HA 0.177 4.732 4.556 -0.000 0.000 0.246 155 H C 2.021 177.314 175.328 -0.059 0.000 0.904 155 H CA -0.103 55.892 56.048 -0.088 0.000 1.113 155 H CB 0.120 29.839 29.762 -0.071 0.000 1.396 155 H HN -0.001 nan 8.280 nan 0.000 0.484 156 I N 1.580 122.194 120.570 0.073 0.000 2.163 156 I HA -0.205 3.965 4.170 -0.000 0.000 0.243 156 I C 2.567 178.686 176.117 0.005 0.000 1.085 156 I CA 0.878 62.197 61.300 0.031 0.000 1.347 156 I CB -1.043 36.964 38.000 0.012 0.000 1.044 156 I HN 0.111 nan 8.210 nan 0.000 0.408 157 L N 2.609 123.821 121.223 -0.019 0.000 1.970 157 L HA -0.107 4.232 4.340 -0.000 0.000 0.212 157 L C -0.401 176.461 176.870 -0.014 0.000 1.071 157 L CA 2.515 57.341 54.840 -0.023 0.000 0.751 157 L CB -2.094 39.941 42.059 -0.040 0.000 0.889 157 L HN 0.093 nan 8.230 nan 0.000 0.432 158 P HA -0.149 nan 4.420 nan 0.000 0.218 158 P C 2.195 179.500 177.300 0.009 0.000 1.149 158 P CA 1.663 64.762 63.100 -0.002 0.000 0.817 158 P CB -0.040 31.659 31.700 -0.001 0.000 0.785 159 I N -0.636 119.945 120.570 0.019 0.000 2.226 159 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 159 I C 2.591 178.713 176.117 0.009 0.000 1.100 159 I CA 1.251 62.562 61.300 0.019 0.000 1.374 159 I CB -0.518 37.497 38.000 0.026 0.000 1.057 159 I HN -0.143 nan 8.210 nan 0.000 0.413 160 L N 0.044 121.270 121.223 0.005 0.000 2.109 160 L HA -0.160 4.179 4.340 -0.000 0.000 0.207 160 L C 2.452 179.321 176.870 -0.002 0.000 1.086 160 L CA 1.248 56.088 54.840 0.000 0.000 0.760 160 L CB -0.531 41.526 42.059 -0.003 0.000 0.910 160 L HN 0.254 nan 8.230 nan 0.000 0.437 161 E N 0.192 120.390 120.200 -0.004 0.000 2.051 161 E HA -0.223 4.126 4.350 -0.000 0.000 0.192 161 E C 1.706 178.304 176.600 -0.004 0.000 0.991 161 E CA 1.384 57.780 56.400 -0.006 0.000 0.799 161 E CB -0.028 29.667 29.700 -0.008 0.000 0.748 161 E HN 0.442 nan 8.360 nan 0.000 0.449 162 D N 0.528 120.928 120.400 0.000 0.000 2.144 162 D HA -0.155 4.485 4.640 -0.000 0.000 0.199 162 D C 1.839 178.141 176.300 0.002 0.000 0.984 162 D CA 1.033 55.035 54.000 0.003 0.000 0.834 162 D CB -0.116 40.689 40.800 0.008 0.000 0.955 162 D HN -0.062 nan 8.370 nan 0.000 0.465 163 K N 0.864 121.266 120.400 0.003 0.000 2.057 163 K HA -0.069 4.251 4.320 -0.000 0.000 0.207 163 K C 1.887 178.486 176.600 -0.002 0.000 1.049 163 K CA 0.706 56.994 56.287 0.002 0.000 0.931 163 K CB -0.550 31.952 32.500 0.003 0.000 0.714 163 K HN -0.035 nan 8.250 nan 0.000 0.440 164 V N 1.487 121.398 119.914 -0.005 0.000 2.295 164 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 164 V C 2.229 178.315 176.094 -0.014 0.000 1.049 164 V CA 2.037 64.332 62.300 -0.009 0.000 1.024 164 V CB -0.491 31.325 31.823 -0.011 0.000 0.648 164 V HN 0.363 nan 8.190 nan 0.000 0.447 165 E N -0.078 120.114 120.200 -0.013 0.000 2.077 165 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 165 E C 2.188 178.777 176.600 -0.018 0.000 0.989 165 E CA 1.536 57.925 56.400 -0.019 0.000 0.800 165 E CB -0.355 29.337 29.700 -0.014 0.000 0.746 165 E HN 0.770 nan 8.360 nan 0.000 0.452 166 E N 0.590 120.787 120.200 -0.006 0.000 2.077 166 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 166 E C 2.228 178.823 176.600 -0.007 0.000 0.989 166 E CA 0.791 57.192 56.400 0.002 0.000 0.800 166 E CB -0.059 29.648 29.700 0.012 0.000 0.746 166 E HN 0.189 nan 8.360 nan 0.000 0.452 167 L N 0.551 121.769 121.223 -0.009 0.000 2.156 167 L HA -0.138 4.201 4.340 -0.000 0.000 0.208 167 L C 2.600 179.456 176.870 -0.023 0.000 1.095 167 L CA 0.500 55.334 54.840 -0.010 0.000 0.770 167 L CB -0.278 41.778 42.059 -0.005 0.000 0.914 167 L HN 0.232 nan 8.230 nan 0.000 0.439 168 L N -0.905 120.300 121.223 -0.030 0.000 2.046 168 L HA -0.233 4.106 4.340 -0.000 0.000 0.208 168 L C 2.865 179.697 176.870 -0.063 0.000 1.077 168 L CA 1.470 56.286 54.840 -0.039 0.000 0.747 168 L CB -0.471 41.559 42.059 -0.048 0.000 0.896 168 L HN 0.269 nan 8.230 nan 0.000 0.432 169 S N -0.162 115.481 115.700 -0.095 0.000 2.355 169 S HA -0.185 4.284 4.470 -0.000 0.000 0.222 169 S C 2.002 176.377 174.600 -0.375 0.000 1.031 169 S CA 1.276 59.355 58.200 -0.202 0.000 0.993 169 S CB 0.008 63.141 63.200 -0.113 0.000 0.859 169 S HN 0.306 nan 8.310 nan 0.000 0.453 170 K N 0.864 121.173 120.400 -0.151 0.000 2.057 170 K HA -0.023 4.297 4.320 -0.000 0.000 0.207 170 K C 2.004 178.576 176.600 -0.047 0.000 1.049 170 K CA 1.564 57.819 56.287 -0.054 0.000 0.931 170 K CB -0.257 32.255 32.500 0.020 0.000 0.714 170 K HN 0.307 nan 8.250 nan 0.000 0.440 171 N N 0.263 118.944 118.700 -0.032 0.000 2.166 171 N HA -0.182 4.558 4.740 -0.000 0.000 0.186 171 N C 1.579 177.104 175.510 0.026 0.000 1.019 171 N CA 1.006 54.058 53.050 0.002 0.000 0.856 171 N CB -0.323 38.169 38.487 0.010 0.000 0.993 171 N HN 0.258 nan 8.380 nan 0.000 0.426 172 Y N 1.430 121.639 120.300 -0.151 0.000 2.200 172 Y HA -0.166 4.384 4.550 -0.000 0.000 0.290 172 Y C 2.196 178.074 175.900 -0.037 0.000 1.137 172 Y CA 1.663 59.691 58.100 -0.120 0.000 1.163 172 Y CB -0.456 37.898 38.460 -0.177 0.000 0.988 172 Y HN 0.157 nan 8.280 nan 0.000 0.518 173 H N 0.079 119.089 119.070 -0.100 0.000 2.353 173 H HA -0.119 4.437 4.556 -0.000 0.000 0.300 173 H C 2.436 177.669 175.328 -0.158 0.000 1.090 173 H CA 1.819 57.747 56.048 -0.200 0.000 1.327 173 H CB -0.737 28.994 29.762 -0.052 0.000 1.383 173 H HN 0.390 nan 8.280 nan 0.000 0.508 174 L N 0.458 121.701 121.223 0.034 0.000 2.093 174 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 174 L C 2.414 179.266 176.870 -0.030 0.000 1.085 174 L CA 1.178 56.020 54.840 0.004 0.000 0.755 174 L CB -0.275 41.791 42.059 0.013 0.000 0.904 174 L HN 0.257 nan 8.230 nan 0.000 0.435 175 E N -0.134 120.039 120.200 -0.046 0.000 2.077 175 E HA -0.193 4.156 4.350 -0.000 0.000 0.193 175 E C 1.945 178.495 176.600 -0.083 0.000 0.989 175 E CA 1.020 57.393 56.400 -0.046 0.000 0.800 175 E CB -0.055 29.635 29.700 -0.017 0.000 0.746 175 E HN 0.450 nan 8.360 nan 0.000 0.452 176 N N 0.957 119.555 118.700 -0.170 0.000 2.084 176 N HA -0.208 4.532 4.740 -0.000 0.000 0.190 176 N C 1.768 177.219 175.510 -0.098 0.000 1.030 176 N CA 1.069 54.014 53.050 -0.176 0.000 0.849 176 N CB -0.235 38.073 38.487 -0.299 0.000 1.012 176 N HN 0.280 nan 8.380 nan 0.000 0.423 177 E N 0.743 120.895 120.200 -0.079 0.000 2.077 177 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 177 E C 1.835 178.414 176.600 -0.035 0.000 0.989 177 E CA 0.724 57.094 56.400 -0.049 0.000 0.800 177 E CB 0.158 29.836 29.700 -0.035 0.000 0.746 177 E HN -0.006 nan 8.360 nan 0.000 0.452 178 V N 1.193 121.089 119.914 -0.031 0.000 2.343 178 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 178 V C 2.433 178.515 176.094 -0.020 0.000 1.051 178 V CA 1.843 64.130 62.300 -0.020 0.000 1.036 178 V CB -0.737 31.076 31.823 -0.015 0.000 0.654 178 V HN 0.464 nan 8.190 nan 0.000 0.451 179 A N -0.084 122.721 122.820 -0.026 0.000 1.902 179 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 179 A C 2.358 179.930 177.584 -0.020 0.000 1.181 179 A CA 1.493 53.517 52.037 -0.021 0.000 0.623 179 A CB -0.423 18.563 19.000 -0.023 0.000 0.818 179 A HN 0.429 nan 8.150 nan 0.000 0.443 180 R N -0.283 120.202 120.500 -0.026 0.000 2.070 180 R HA -0.065 4.275 4.340 -0.000 0.000 0.233 180 R C 2.135 178.425 176.300 -0.017 0.000 1.137 180 R CA 1.431 57.518 56.100 -0.022 0.000 0.945 180 R CB -1.282 29.001 30.300 -0.028 0.000 0.845 180 R HN 0.571 nan 8.270 nan 0.000 0.430 181 L N 1.008 122.221 121.223 -0.017 0.000 2.081 181 L HA -0.191 4.148 4.340 -0.000 0.000 0.212 181 L C 2.622 179.486 176.870 -0.010 0.000 1.080 181 L CA 1.452 56.285 54.840 -0.013 0.000 0.754 181 L CB -0.386 41.666 42.059 -0.013 0.000 0.893 181 L HN 0.196 nan 8.230 nan 0.000 0.433 182 K N 0.039 120.433 120.400 -0.010 0.000 2.097 182 K HA -0.181 4.139 4.320 -0.000 0.000 0.206 182 K C 2.111 178.707 176.600 -0.006 0.000 1.049 182 K CA 1.340 57.622 56.287 -0.007 0.000 0.933 182 K CB 0.062 32.558 32.500 -0.007 0.000 0.717 182 K HN 0.310 nan 8.250 nan 0.000 0.442 183 K N 0.427 120.823 120.400 -0.007 0.000 2.116 183 K HA -0.006 4.313 4.320 -0.000 0.000 0.203 183 K C 2.027 178.623 176.600 -0.006 0.000 1.052 183 K CA 0.623 56.906 56.287 -0.006 0.000 0.952 183 K CB 0.024 32.521 32.500 -0.006 0.000 0.729 183 K HN 0.092 nan 8.250 nan 0.000 0.446 184 L N 1.146 122.365 121.223 -0.007 0.000 2.131 184 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 184 L C 2.122 178.989 176.870 -0.005 0.000 1.092 184 L CA 1.160 55.996 54.840 -0.007 0.000 0.759 184 L CB -0.274 41.781 42.059 -0.008 0.000 0.903 184 L HN 0.128 nan 8.230 nan 0.000 0.435 185 V N -4.243 115.668 119.914 -0.005 0.000 3.578 185 V HA 0.555 4.675 4.120 -0.000 0.000 0.290 185 V C 0.934 177.026 176.094 -0.004 0.000 1.376 185 V CA 0.416 62.713 62.300 -0.004 0.000 1.083 185 V CB 0.269 32.089 31.823 -0.004 0.000 0.911 185 V HN 0.483 nan 8.190 nan 0.000 0.433 186 G N 0.453 109.251 108.800 -0.003 0.000 2.539 186 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.230 186 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.230 186 G C -0.018 174.880 174.900 -0.002 0.000 1.758 186 G CA -0.031 45.067 45.100 -0.003 0.000 1.433 186 G HN 0.688 nan 8.290 nan 0.000 0.494 187 E N 0.000 120.199 120.200 -0.002 0.000 2.725 187 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 187 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 187 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 187 E HN 0.000 nan 8.360 nan 0.000 0.440