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 2fmm_1_B DATA FIRST_RESID 109 DATA SEQUENCE KPRGFARGLE PERIIGATDS SGELMFLMKW KNSDEADLVP AKEANVKCPQ DATA SEQUENCE VVISFYEERL TWHSYPS 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 109 K HA 0.000 nan 4.320 nan 0.000 0.191 109 K C 0.000 176.587 176.600 -0.021 0.000 0.988 109 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 109 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 110 P HA 0.117 nan 4.420 nan 0.000 0.262 110 P C -1.173 176.095 177.300 -0.054 0.000 1.182 110 P CA 0.144 63.219 63.100 -0.041 0.000 0.761 110 P CB 0.503 32.169 31.700 -0.057 0.000 0.795 111 R N 1.547 122.023 120.500 -0.039 0.000 2.867 111 R HA 0.656 4.997 4.340 0.002 0.000 0.268 111 R C 0.622 176.903 176.300 -0.032 0.000 1.014 111 R CA -0.400 55.679 56.100 -0.035 0.000 0.946 111 R CB 1.807 32.108 30.300 0.001 0.000 1.208 111 R HN 0.665 nan 8.270 nan 0.000 0.477 112 G N 1.036 109.828 108.800 -0.014 0.000 2.574 112 G HA2 -0.377 3.585 3.960 0.002 0.000 0.286 112 G HA3 -0.377 3.585 3.960 0.002 0.000 0.286 112 G C 0.502 175.279 174.900 -0.205 0.000 1.212 112 G CA 0.560 45.686 45.100 0.043 0.000 0.979 112 G HN 0.571 nan 8.290 nan 0.000 0.557 113 F N 1.761 121.754 119.950 0.072 0.000 2.333 113 F HA 0.107 4.638 4.527 0.006 0.000 0.300 113 F C 3.023 178.726 175.800 -0.162 0.000 1.083 113 F CA 1.736 59.702 58.000 -0.057 0.000 1.395 113 F CB -0.247 38.817 39.000 0.108 0.000 1.056 113 F HN 0.557 nan 8.300 nan 0.000 0.529 114 A N 0.074 122.915 122.820 0.035 0.000 2.172 114 A HA -0.127 4.194 4.320 0.002 0.000 0.216 114 A C 2.117 179.634 177.584 -0.111 0.000 1.154 114 A CA 0.854 52.881 52.037 -0.017 0.000 0.701 114 A CB -0.573 18.426 19.000 -0.001 0.000 0.789 114 A HN 0.343 nan 8.150 nan 0.000 0.465 115 R N -1.270 119.082 120.500 -0.246 0.000 2.276 115 R HA 0.110 4.452 4.340 0.002 0.000 0.203 115 R C 1.418 177.555 176.300 -0.272 0.000 1.017 115 R CA 0.539 56.459 56.100 -0.300 0.000 1.010 115 R CB -0.198 29.811 30.300 -0.485 0.000 0.900 115 R HN 0.651 nan 8.270 nan 0.000 0.469 116 G N 1.168 109.822 108.800 -0.243 0.000 2.160 116 G HA2 -0.277 3.684 3.960 0.002 0.000 0.251 116 G HA3 -0.277 3.684 3.960 0.002 0.000 0.251 116 G C 0.067 174.872 174.900 -0.160 0.000 1.008 116 G CA 0.039 45.054 45.100 -0.141 0.000 0.724 116 G HN 0.154 nan 8.290 nan 0.000 0.514 117 L N -0.141 120.882 121.223 -0.334 0.000 2.421 117 L HA 0.507 4.849 4.340 0.002 0.000 0.263 117 L C 0.558 177.455 176.870 0.046 0.000 1.122 117 L CA -1.030 53.683 54.840 -0.211 0.000 0.804 117 L CB 0.657 42.484 42.059 -0.387 0.000 1.150 117 L HN -0.009 nan 8.230 nan 0.000 0.457 118 E N 1.867 122.167 120.200 0.168 0.000 2.259 118 E HA 0.244 4.595 4.350 0.002 0.000 0.281 118 E C -2.282 174.554 176.600 0.393 0.000 1.037 118 E CA -1.790 54.760 56.400 0.250 0.000 0.854 118 E CB 0.997 30.785 29.700 0.146 0.000 1.051 118 E HN 0.220 nan 8.360 nan 0.000 0.409 119 P HA 0.015 nan 4.420 nan 0.000 0.268 119 P C 0.418 177.748 177.300 0.049 0.000 1.204 119 P CA 0.307 63.510 63.100 0.172 0.000 0.768 119 P CB 0.944 32.719 31.700 0.127 0.000 0.842 120 E N 3.566 123.729 120.200 -0.061 0.000 2.134 120 E HA 0.058 4.409 4.350 0.002 0.000 0.194 120 E C 0.191 176.733 176.600 -0.096 0.000 0.937 120 E CA 0.272 56.644 56.400 -0.047 0.000 0.874 120 E CB 0.433 30.110 29.700 -0.039 0.000 0.853 120 E HN 0.421 nan 8.360 nan 0.000 0.471 121 R N -0.516 119.878 120.500 -0.176 0.000 2.739 121 R HA 0.334 4.675 4.340 0.002 0.000 0.266 121 R C -1.543 174.594 176.300 -0.273 0.000 1.044 121 R CA -0.677 55.316 56.100 -0.180 0.000 0.885 121 R CB 0.188 30.422 30.300 -0.110 0.000 1.260 121 R HN -0.067 nan 8.270 nan 0.000 0.477 122 I N 3.908 124.297 120.570 -0.302 0.000 2.352 122 I HA 0.173 4.345 4.170 0.002 0.000 0.290 122 I C 1.553 177.514 176.117 -0.259 0.000 1.036 122 I CA -0.562 60.481 61.300 -0.429 0.000 1.336 122 I CB 1.275 38.793 38.000 -0.803 0.000 1.407 122 I HN 0.665 nan 8.210 nan 0.000 0.497 123 I N 2.652 123.087 120.570 -0.225 0.000 3.427 123 I HA 0.447 4.618 4.170 0.002 0.000 0.288 123 I C 0.819 176.909 176.117 -0.046 0.000 1.249 123 I CA 0.091 61.330 61.300 -0.102 0.000 1.421 123 I CB -0.018 37.923 38.000 -0.098 0.000 1.086 123 I HN 0.588 nan 8.210 nan 0.000 0.448 124 G N 0.668 109.389 108.800 -0.132 0.000 2.506 124 G HA2 0.706 4.667 3.960 0.002 0.000 0.292 124 G HA3 0.706 4.667 3.960 0.002 0.000 0.292 124 G C -2.081 172.741 174.900 -0.129 0.000 1.425 124 G CA -0.109 44.967 45.100 -0.040 0.000 0.788 124 G HN 0.420 nan 8.290 nan 0.000 0.490 125 A N -1.092 121.737 122.820 0.015 0.000 2.594 125 A HA 0.997 5.319 4.320 0.002 0.000 0.291 125 A C -0.565 177.046 177.584 0.046 0.000 1.105 125 A CA -0.025 52.035 52.037 0.039 0.000 0.694 125 A CB 1.920 21.000 19.000 0.133 0.000 1.291 125 A HN 1.998 nan 8.150 nan 0.000 0.410 126 T N -0.388 114.160 114.554 -0.009 0.000 2.977 126 T HA 0.484 4.835 4.350 0.002 0.000 0.345 126 T C -1.935 172.738 174.700 -0.044 0.000 1.562 126 T CA 0.270 62.367 62.100 -0.006 0.000 1.090 126 T CB 1.349 70.214 68.868 -0.005 0.000 1.383 126 T HN 1.024 nan 8.240 nan 0.000 0.484 127 D N 1.141 121.527 120.400 -0.023 0.000 2.599 127 D HA 0.148 4.789 4.640 0.002 0.000 0.249 127 D C 1.518 177.805 176.300 -0.022 0.000 1.313 127 D CA 0.295 54.273 54.000 -0.036 0.000 0.815 127 D CB -0.010 40.774 40.800 -0.026 0.000 1.077 127 D HN 0.385 nan 8.370 nan 0.000 0.492 128 S N -0.127 115.563 115.700 -0.015 0.000 2.474 128 S HA -0.198 4.273 4.470 0.002 0.000 0.235 128 S C 1.810 176.402 174.600 -0.013 0.000 0.997 128 S CA 0.935 59.130 58.200 -0.010 0.000 0.949 128 S CB -0.624 62.573 63.200 -0.005 0.000 0.766 128 S HN 0.305 nan 8.310 nan 0.000 0.517 129 S N 0.267 115.955 115.700 -0.019 0.000 2.561 129 S HA 0.440 4.912 4.470 0.002 0.000 0.225 129 S C 1.605 176.194 174.600 -0.018 0.000 0.977 129 S CA 0.603 58.792 58.200 -0.018 0.000 0.926 129 S CB -0.381 62.805 63.200 -0.022 0.000 0.769 129 S HN 1.343 nan 8.310 nan 0.000 0.533 130 G N 0.820 109.607 108.800 -0.021 0.000 2.284 130 G HA2 -0.157 3.805 3.960 0.002 0.000 0.201 130 G HA3 -0.157 3.805 3.960 0.002 0.000 0.201 130 G C -0.212 174.673 174.900 -0.025 0.000 0.998 130 G CA 0.025 45.114 45.100 -0.019 0.000 0.651 130 G HN 0.916 nan 8.290 nan 0.000 0.489 131 E N -0.112 120.065 120.200 -0.037 0.000 2.383 131 E HA 0.673 5.025 4.350 0.002 0.000 0.275 131 E C -0.893 175.654 176.600 -0.088 0.000 0.918 131 E CA -1.228 55.141 56.400 -0.053 0.000 0.764 131 E CB 1.800 31.471 29.700 -0.047 0.000 1.252 131 E HN 0.479 nan 8.360 nan 0.000 0.449 132 L N 2.492 123.640 121.223 -0.124 0.000 2.462 132 L HA 0.270 4.612 4.340 0.002 0.000 0.272 132 L C -0.894 175.769 176.870 -0.345 0.000 1.166 132 L CA 0.539 55.245 54.840 -0.223 0.000 0.880 132 L CB 0.445 42.352 42.059 -0.253 0.000 1.142 132 L HN 0.597 nan 8.230 nan 0.000 0.473 133 M N 5.922 125.314 119.600 -0.348 0.000 2.535 133 M HA 0.406 4.888 4.480 0.002 0.000 0.314 133 M C -1.005 175.073 176.300 -0.369 0.000 1.153 133 M CA -0.161 54.950 55.300 -0.316 0.000 0.924 133 M CB 1.734 34.253 32.600 -0.136 0.000 1.710 133 M HN 0.386 nan 8.290 nan 0.000 0.451 134 F N 2.076 121.935 119.950 -0.152 0.000 2.469 134 F HA 0.484 5.012 4.527 0.001 0.000 0.332 134 F C -0.063 175.579 175.800 -0.263 0.000 1.103 134 F CA -1.195 56.636 58.000 -0.282 0.000 0.979 134 F CB 1.763 40.557 39.000 -0.343 0.000 1.137 134 F HN 0.341 nan 8.300 nan 0.000 0.463 135 L N 4.967 126.144 121.223 -0.076 0.000 2.295 135 L HA 0.387 4.728 4.340 0.002 0.000 0.288 135 L C -0.467 176.241 176.870 -0.271 0.000 1.079 135 L CA -0.310 54.445 54.840 -0.142 0.000 0.830 135 L CB 0.452 42.446 42.059 -0.109 0.000 1.200 135 L HN 0.597 nan 8.230 nan 0.000 0.438 136 M N 5.486 124.845 119.600 -0.401 0.000 2.209 136 M HA 0.366 4.848 4.480 0.002 0.000 0.355 136 M C -0.603 175.196 176.300 -0.836 0.000 1.171 136 M CA -0.052 54.810 55.300 -0.730 0.000 1.069 136 M CB 0.634 32.513 32.600 -1.201 0.000 1.622 136 M HN 0.350 nan 8.290 nan 0.000 0.459 137 K N 4.764 124.777 120.400 -0.645 0.000 2.211 137 K HA 0.292 4.614 4.320 0.002 0.000 0.275 137 K C -1.892 174.417 176.600 -0.486 0.000 1.024 137 K CA 0.008 56.037 56.287 -0.430 0.000 0.887 137 K CB 0.482 32.848 32.500 -0.223 0.000 1.084 137 K HN 0.787 nan 8.250 nan 0.000 0.463 138 W N 3.404 124.659 121.300 -0.075 0.000 2.512 138 W HA 0.395 5.053 4.660 -0.003 0.000 0.335 138 W C 0.507 177.003 176.519 -0.039 0.000 1.088 138 W CA -0.853 56.453 57.345 -0.065 0.000 1.236 138 W CB 0.705 30.120 29.460 -0.074 0.000 1.307 138 W HN 0.288 nan 8.180 nan 0.000 0.567 139 K N 2.783 123.315 120.400 0.219 0.000 2.436 139 K HA -0.048 4.273 4.320 0.002 0.000 0.275 139 K C 0.326 176.991 176.600 0.108 0.000 0.999 139 K CA 0.294 56.653 56.287 0.120 0.000 0.980 139 K CB 0.122 32.680 32.500 0.097 0.000 0.919 139 K HN 0.562 nan 8.250 nan 0.000 0.484 140 N N 0.428 119.169 118.700 0.069 0.000 2.747 140 N HA -0.188 4.553 4.740 0.002 0.000 0.249 140 N C -1.011 174.531 175.510 0.055 0.000 1.107 140 N CA 1.167 54.247 53.050 0.050 0.000 0.707 140 N CB -0.988 37.522 38.487 0.037 0.000 1.054 140 N HN 0.530 nan 8.380 nan 0.000 0.555 141 S N -0.698 115.049 115.700 0.078 0.000 2.562 141 S HA 0.297 4.768 4.470 0.002 0.000 0.274 141 S C -0.596 174.054 174.600 0.083 0.000 1.160 141 S CA -0.648 57.601 58.200 0.082 0.000 0.933 141 S CB 1.201 64.469 63.200 0.113 0.000 1.100 141 S HN 0.058 nan 8.310 nan 0.000 0.468 142 D N 2.323 122.756 120.400 0.056 0.000 2.340 142 D HA 0.094 4.735 4.640 0.002 0.000 0.217 142 D C 0.154 176.483 176.300 0.047 0.000 1.081 142 D CA 0.173 54.197 54.000 0.040 0.000 0.842 142 D CB 0.490 41.304 40.800 0.023 0.000 0.934 142 D HN 0.678 nan 8.370 nan 0.000 0.511 143 E N 1.321 121.568 120.200 0.079 0.000 2.014 143 E HA 0.444 4.795 4.350 0.002 0.000 0.275 143 E C -0.774 175.919 176.600 0.155 0.000 0.997 143 E CA -0.525 55.926 56.400 0.086 0.000 0.804 143 E CB 0.767 30.509 29.700 0.069 0.000 1.090 143 E HN -0.041 nan 8.360 nan 0.000 0.401 144 A N 4.589 127.458 122.820 0.081 0.000 2.316 144 A HA 0.382 4.704 4.320 0.002 0.000 0.284 144 A C -0.695 176.938 177.584 0.081 0.000 1.115 144 A CA -0.516 51.541 52.037 0.034 0.000 0.812 144 A CB 0.775 19.733 19.000 -0.071 0.000 1.064 144 A HN 0.731 nan 8.150 nan 0.000 0.489 145 D N 0.275 120.734 120.400 0.099 0.000 2.481 145 D HA 0.471 5.112 4.640 0.002 0.000 0.244 145 D C -0.811 175.492 176.300 0.005 0.000 1.057 145 D CA -0.251 53.823 54.000 0.124 0.000 0.848 145 D CB 1.583 42.569 40.800 0.310 0.000 1.388 145 D HN 0.405 nan 8.370 nan 0.000 0.475 146 L N 2.330 123.560 121.223 0.011 0.000 2.278 146 L HA 0.441 4.783 4.340 0.002 0.000 0.287 146 L C -0.447 176.432 176.870 0.015 0.000 1.072 146 L CA -0.610 54.222 54.840 -0.013 0.000 0.819 146 L CB 0.525 42.577 42.059 -0.012 0.000 1.176 146 L HN 0.272 nan 8.230 nan 0.000 0.435 147 V N 2.591 122.514 119.914 0.015 0.000 2.864 147 V HA 0.655 4.777 4.120 0.002 0.000 0.314 147 V C -2.633 173.509 176.094 0.080 0.000 1.073 147 V CA -2.805 59.548 62.300 0.089 0.000 0.956 147 V CB 1.650 33.538 31.823 0.107 0.000 1.023 147 V HN 0.480 nan 8.190 nan 0.000 0.435 148 P HA 0.272 nan 4.420 nan 0.000 0.268 148 P C 0.668 177.976 177.300 0.013 0.000 1.204 148 P CA 0.414 63.523 63.100 0.015 0.000 0.768 148 P CB 1.164 32.894 31.700 0.050 0.000 0.842 149 A N 4.224 126.926 122.820 -0.198 0.000 1.972 149 A HA -0.221 4.100 4.320 0.002 0.000 0.219 149 A C 1.845 179.455 177.584 0.044 0.000 1.169 149 A CA 1.536 53.456 52.037 -0.195 0.000 0.635 149 A CB -0.921 17.806 19.000 -0.453 0.000 0.810 149 A HN 0.495 nan 8.150 nan 0.000 0.446 150 K N -0.220 120.184 120.400 0.008 0.000 2.074 150 K HA -0.215 4.107 4.320 0.002 0.000 0.209 150 K C 1.973 178.593 176.600 0.034 0.000 1.048 150 K CA 2.004 58.306 56.287 0.025 0.000 0.926 150 K CB -0.162 32.344 32.500 0.010 0.000 0.713 150 K HN 0.676 nan 8.250 nan 0.000 0.444 151 E N -0.056 120.178 120.200 0.056 0.000 2.042 151 E HA -0.069 4.282 4.350 0.002 0.000 0.189 151 E C 2.126 178.676 176.600 -0.083 0.000 0.974 151 E CA 0.711 57.097 56.400 -0.024 0.000 0.806 151 E CB -0.075 29.660 29.700 0.058 0.000 0.769 151 E HN 0.315 nan 8.360 nan 0.000 0.451 152 A N 1.940 124.882 122.820 0.205 0.000 1.940 152 A HA -0.255 4.066 4.320 0.002 0.000 0.219 152 A C 1.822 179.504 177.584 0.164 0.000 1.176 152 A CA 1.673 53.896 52.037 0.310 0.000 0.631 152 A CB -0.638 18.699 19.000 0.561 0.000 0.814 152 A HN 0.142 nan 8.150 nan 0.000 0.446 153 N N 0.043 118.850 118.700 0.178 0.000 2.094 153 N HA -0.166 4.575 4.740 0.002 0.000 0.191 153 N C 1.759 177.307 175.510 0.063 0.000 1.023 153 N CA 2.192 55.330 53.050 0.146 0.000 0.857 153 N CB -0.560 38.013 38.487 0.144 0.000 1.013 153 N HN 0.599 nan 8.380 nan 0.000 0.426 154 V N -2.362 117.555 119.914 0.004 0.000 2.825 154 V HA 0.187 4.308 4.120 0.002 0.000 0.246 154 V C 1.907 177.960 176.094 -0.067 0.000 1.068 154 V CA 0.732 63.015 62.300 -0.027 0.000 1.088 154 V CB -0.103 31.696 31.823 -0.041 0.000 0.733 154 V HN -0.025 nan 8.190 nan 0.000 0.468 155 K N 1.682 121.989 120.400 -0.156 0.000 2.062 155 K HA 0.076 4.397 4.320 0.002 0.000 0.205 155 K C 1.138 177.717 176.600 -0.036 0.000 1.051 155 K CA 1.665 57.829 56.287 -0.205 0.000 0.941 155 K CB -0.326 31.783 32.500 -0.652 0.000 0.719 155 K HN 0.795 nan 8.250 nan 0.000 0.440 156 C N 0.060 119.377 119.300 0.027 0.000 3.517 156 C HA 0.369 4.831 4.460 0.002 0.000 0.202 156 C C -1.452 173.573 174.990 0.057 0.000 1.370 156 C CA -1.715 57.348 59.018 0.076 0.000 1.308 156 C CB 0.693 28.519 27.740 0.143 0.000 1.840 156 C HN 0.099 nan 8.230 nan 0.000 0.525 157 P HA -0.221 nan 4.420 nan 0.000 0.216 157 P C 1.476 178.810 177.300 0.056 0.000 1.153 157 P CA 1.924 65.061 63.100 0.063 0.000 0.858 157 P CB 0.253 31.986 31.700 0.055 0.000 0.789 158 Q N -0.422 119.403 119.800 0.041 0.000 2.167 158 Q HA -0.039 4.302 4.340 0.002 0.000 0.202 158 Q C 2.404 178.412 176.000 0.013 0.000 0.970 158 Q CA 0.817 56.640 55.803 0.033 0.000 0.855 158 Q CB -1.279 27.476 28.738 0.029 0.000 0.911 158 Q HN 0.208 nan 8.270 nan 0.000 0.438 159 V N 0.270 120.181 119.914 -0.005 0.000 2.427 159 V HA -0.177 3.944 4.120 0.002 0.000 0.248 159 V C 2.400 178.424 176.094 -0.118 0.000 1.051 159 V CA 1.140 63.406 62.300 -0.057 0.000 1.048 159 V CB -0.445 31.338 31.823 -0.067 0.000 0.666 159 V HN 0.087 nan 8.190 nan 0.000 0.456 160 V N -0.204 119.645 119.914 -0.109 0.000 2.307 160 V HA -0.212 3.909 4.120 0.002 0.000 0.245 160 V C 2.331 178.412 176.094 -0.022 0.000 1.045 160 V CA 1.638 63.823 62.300 -0.191 0.000 1.024 160 V CB -0.488 31.335 31.823 -0.000 0.000 0.651 160 V HN 0.365 nan 8.190 nan 0.000 0.449 161 I N 0.336 120.967 120.570 0.102 0.000 2.208 161 I HA -0.208 3.964 4.170 0.002 0.000 0.245 161 I C 2.589 178.767 176.117 0.101 0.000 1.097 161 I CA 1.691 63.094 61.300 0.172 0.000 1.363 161 I CB -1.380 36.689 38.000 0.115 0.000 1.051 161 I HN 0.300 nan 8.210 nan 0.000 0.413 162 S N 0.878 116.598 115.700 0.034 0.000 2.383 162 S HA -0.209 4.262 4.470 0.002 0.000 0.229 162 S C 1.897 176.488 174.600 -0.015 0.000 1.030 162 S CA 1.265 59.470 58.200 0.007 0.000 1.002 162 S CB -0.566 62.629 63.200 -0.009 0.000 0.829 162 S HN 0.456 nan 8.310 nan 0.000 0.467 163 F N 1.428 121.243 119.950 -0.226 0.000 2.102 163 F HA -0.145 4.383 4.527 0.002 0.000 0.298 163 F C 1.880 177.546 175.800 -0.222 0.000 1.105 163 F CA 1.269 59.076 58.000 -0.321 0.000 1.239 163 F CB -0.690 37.938 39.000 -0.620 0.000 0.991 163 F HN 0.225 nan 8.300 nan 0.000 0.474 164 Y N 0.596 120.781 120.300 -0.192 0.000 2.242 164 Y HA -0.158 4.395 4.550 0.004 0.000 0.291 164 Y C 2.405 178.166 175.900 -0.232 0.000 1.137 164 Y CA 1.355 59.296 58.100 -0.265 0.000 1.181 164 Y CB -0.488 37.939 38.460 -0.054 0.000 0.989 164 Y HN 0.134 nan 8.280 nan 0.000 0.527 165 E N 0.247 120.455 120.200 0.014 0.000 2.338 165 E HA -0.178 4.173 4.350 0.002 0.000 0.197 165 E C 1.406 177.973 176.600 -0.054 0.000 1.007 165 E CA 0.942 57.337 56.400 -0.008 0.000 0.849 165 E CB -0.104 29.608 29.700 0.020 0.000 0.774 165 E HN 0.658 nan 8.360 nan 0.000 0.506 166 E N 0.286 120.411 120.200 -0.124 0.000 2.442 166 E HA -0.004 4.347 4.350 0.002 0.000 0.195 166 E C 0.969 177.479 176.600 -0.150 0.000 1.030 166 E CA 0.262 56.589 56.400 -0.122 0.000 0.869 166 E CB 0.249 29.864 29.700 -0.141 0.000 0.857 166 E HN 0.070 nan 8.360 nan 0.000 0.505 167 R N 0.771 121.146 120.500 -0.209 0.000 2.652 167 R HA 0.254 4.596 4.340 0.002 0.000 0.372 167 R C -0.318 175.883 176.300 -0.165 0.000 1.104 167 R CA -0.219 55.762 56.100 -0.197 0.000 1.072 167 R CB 0.436 30.551 30.300 -0.307 0.000 1.367 167 R HN -0.019 nan 8.270 nan 0.000 0.577 168 L N 1.559 122.693 121.223 -0.149 0.000 2.513 168 L HA 0.102 4.444 4.340 0.002 0.000 0.272 168 L C -0.006 176.705 176.870 -0.264 0.000 1.187 168 L CA 0.712 55.398 54.840 -0.256 0.000 0.895 168 L CB 0.526 42.471 42.059 -0.190 0.000 1.147 168 L HN 0.041 nan 8.230 nan 0.000 0.483 169 T N 2.396 116.697 114.554 -0.423 0.000 2.847 169 T HA 0.345 4.696 4.350 0.002 0.000 0.291 169 T C -0.750 173.642 174.700 -0.514 0.000 0.998 169 T CA -0.497 61.390 62.100 -0.354 0.000 0.967 169 T CB 0.867 69.545 68.868 -0.317 0.000 0.954 169 T HN 0.356 nan 8.240 nan 0.000 0.441 170 W N 3.446 124.629 121.300 -0.195 0.000 2.478 170 W HA 0.341 5.002 4.660 0.002 0.000 0.318 170 W C 0.147 176.557 176.519 -0.181 0.000 1.062 170 W CA -0.559 56.712 57.345 -0.124 0.000 1.210 170 W CB 0.961 30.395 29.460 -0.044 0.000 1.325 170 W HN 0.588 nan 8.180 nan 0.000 0.496 171 H N 1.783 121.006 119.070 0.254 0.000 2.502 171 H HA 0.172 4.729 4.556 0.002 0.000 0.327 171 H C -0.121 175.370 175.328 0.272 0.000 1.099 171 H CA 0.098 56.284 56.048 0.230 0.000 1.323 171 H CB 2.135 32.016 29.762 0.199 0.000 1.450 171 H HN 0.101 nan 8.280 nan 0.000 0.502 172 S N 3.566 119.452 115.700 0.311 0.000 2.454 172 S HA 0.520 4.991 4.470 0.002 0.000 0.306 172 S C -1.264 173.439 174.600 0.173 0.000 1.100 172 S CA -0.682 57.583 58.200 0.109 0.000 1.087 172 S CB 0.090 63.318 63.200 0.047 0.000 1.019 172 S HN 0.557 nan 8.310 nan 0.000 0.480 173 Y N 2.070 122.417 120.300 0.078 0.000 2.562 173 Y HA 0.761 5.313 4.550 0.002 0.000 0.345 173 Y C -2.483 173.437 175.900 0.034 0.000 1.045 173 Y CA -2.319 55.811 58.100 0.051 0.000 1.028 173 Y CB -0.399 38.082 38.460 0.036 0.000 1.297 173 Y HN 0.492 nan 8.280 nan 0.000 0.463 174 P HA 0.190 nan 4.420 nan 0.000 0.271 174 P C -0.195 177.186 177.300 0.136 0.000 1.218 174 P CA -0.234 62.917 63.100 0.084 0.000 0.780 174 P CB 1.852 33.598 31.700 0.077 0.000 0.901 175 S N 0.000 115.740 115.700 0.067 0.000 2.498 175 S HA 0.000 4.471 4.470 0.002 0.000 0.327 175 S CA 0.000 58.249 58.200 0.082 0.000 1.107 175 S CB 0.000 63.221 63.200 0.035 0.000 0.593 175 S HN 0.000 nan 8.310 nan 0.000 0.517