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 3gi4_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.308 177.300 0.013 0.000 1.155 1 P CA 0.000 63.117 63.100 0.028 0.000 0.800 1 P CB 0.000 31.721 31.700 0.035 0.000 0.726 2 Q N 0.591 120.402 119.800 0.017 0.000 2.331 2 Q HA 0.689 5.027 4.340 -0.002 0.000 0.267 2 Q C -1.182 174.829 176.000 0.017 0.000 1.006 2 Q CA -0.695 55.116 55.803 0.013 0.000 0.818 2 Q CB 1.252 30.001 28.738 0.019 0.000 1.276 2 Q HN 0.400 nan 8.270 nan 0.000 0.450 3 I N 3.987 124.562 120.570 0.008 0.000 2.355 3 I HA 0.264 4.433 4.170 -0.002 0.000 0.288 3 I C 0.443 176.559 176.117 -0.001 0.000 0.999 3 I CA -0.637 60.670 61.300 0.011 0.000 1.163 3 I CB 1.736 39.736 38.000 0.001 0.000 1.316 3 I HN 0.703 nan 8.210 nan 0.000 0.454 4 T N 3.573 118.136 114.554 0.016 0.000 2.788 4 T HA 0.457 4.806 4.350 -0.002 0.000 0.280 4 T C 0.486 175.150 174.700 -0.060 0.000 0.984 4 T CA -0.554 61.521 62.100 -0.042 0.000 0.972 4 T CB 1.255 70.122 68.868 -0.002 0.000 1.039 4 T HN 0.475 nan 8.240 nan 0.000 0.530 5 L N -0.493 120.616 121.223 -0.190 0.000 3.066 5 L HA 0.329 4.668 4.340 -0.002 0.000 0.265 5 L C 1.251 178.059 176.870 -0.105 0.000 1.232 5 L CA -0.567 54.190 54.840 -0.138 0.000 1.031 5 L CB -0.213 41.743 42.059 -0.172 0.000 1.379 5 L HN 0.770 nan 8.230 nan 0.000 0.563 6 W N 1.941 123.234 121.300 -0.012 0.000 2.350 6 W HA -0.148 4.511 4.660 -0.002 0.000 0.289 6 W C 1.410 177.922 176.519 -0.012 0.000 1.215 6 W CA 0.623 57.961 57.345 -0.012 0.000 1.236 6 W CB 0.161 29.616 29.460 -0.008 0.000 1.130 6 W HN 0.144 nan 8.180 nan 0.000 0.541 7 K N -0.263 120.266 120.400 0.214 0.000 2.378 7 K HA 0.558 4.877 4.320 -0.002 0.000 0.244 7 K C -0.397 176.240 176.600 0.062 0.000 1.039 7 K CA -1.044 55.313 56.287 0.117 0.000 0.863 7 K CB 0.925 33.483 32.500 0.098 0.000 1.326 7 K HN -0.270 nan 8.250 nan 0.000 0.460 8 R N 1.244 121.767 120.500 0.039 0.000 2.585 8 R HA 0.063 4.402 4.340 -0.002 0.000 0.275 8 R C -1.884 174.426 176.300 0.017 0.000 1.018 8 R CA -1.162 54.949 56.100 0.018 0.000 1.072 8 R CB -0.023 30.284 30.300 0.012 0.000 0.953 8 R HN 0.473 nan 8.270 nan 0.000 0.419 9 P HA 0.041 nan 4.420 nan 0.000 0.230 9 P C -0.745 176.556 177.300 0.002 0.000 1.791 9 P CA 0.209 63.311 63.100 0.003 0.000 1.020 9 P CB 0.068 31.763 31.700 -0.009 0.000 1.977 10 L N 2.384 123.611 121.223 0.008 0.000 2.326 10 L HA 0.452 4.791 4.340 -0.002 0.000 0.278 10 L C 0.876 177.751 176.870 0.008 0.000 1.092 10 L CA -0.679 54.165 54.840 0.006 0.000 0.810 10 L CB 1.373 43.437 42.059 0.008 0.000 1.153 10 L HN 0.093 nan 8.230 nan 0.000 0.439 11 V N -0.861 119.057 119.914 0.006 0.000 3.130 11 V HA 0.569 4.688 4.120 -0.002 0.000 0.310 11 V C -0.132 175.968 176.094 0.010 0.000 1.158 11 V CA -0.723 61.583 62.300 0.010 0.000 1.029 11 V CB 1.846 33.674 31.823 0.009 0.000 1.057 11 V HN 0.629 nan 8.190 nan 0.000 0.436 12 T N 4.374 118.937 114.554 0.015 0.000 2.832 12 T HA 0.642 4.991 4.350 -0.002 0.000 0.296 12 T C 0.040 174.749 174.700 0.015 0.000 0.968 12 T CA 0.222 62.330 62.100 0.013 0.000 1.107 12 T CB 0.290 69.166 68.868 0.014 0.000 0.916 12 T HN 0.949 nan 8.240 nan 0.000 0.517 13 I N 0.366 120.942 120.570 0.009 0.000 2.846 13 I HA 0.814 4.983 4.170 -0.002 0.000 0.307 13 I C -0.425 175.694 176.117 0.003 0.000 1.053 13 I CA -1.490 59.815 61.300 0.009 0.000 1.050 13 I CB 2.186 40.188 38.000 0.004 0.000 1.239 13 I HN 0.404 nan 8.210 nan 0.000 0.439 14 R N 4.428 124.930 120.500 0.003 0.000 2.513 14 R HA 0.712 5.051 4.340 -0.002 0.000 0.301 14 R C -1.797 174.498 176.300 -0.009 0.000 0.968 14 R CA -0.720 55.378 56.100 -0.004 0.000 0.872 14 R CB 2.045 32.344 30.300 -0.001 0.000 1.177 14 R HN 0.918 nan 8.270 nan 0.000 0.444 15 I N 5.411 125.969 120.570 -0.019 0.000 2.503 15 I HA 0.460 4.628 4.170 -0.002 0.000 0.282 15 I C 0.329 176.426 176.117 -0.034 0.000 1.059 15 I CA 0.391 61.674 61.300 -0.029 0.000 1.081 15 I CB 1.129 39.105 38.000 -0.041 0.000 1.210 15 I HN 0.943 nan 8.210 nan 0.000 0.450 16 G N 5.097 113.881 108.800 -0.027 0.000 2.583 16 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.292 16 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.292 16 G C 0.710 175.599 174.900 -0.019 0.000 1.203 16 G CA 0.171 45.257 45.100 -0.024 0.000 0.987 16 G HN 1.284 nan 8.290 nan 0.000 0.554 17 G N -0.109 108.678 108.800 -0.020 0.000 3.440 17 G HA2 0.459 4.418 3.960 -0.002 0.000 0.263 17 G HA3 0.459 4.418 3.960 -0.002 0.000 0.263 17 G C 0.320 175.210 174.900 -0.018 0.000 1.236 17 G CA 0.574 45.664 45.100 -0.016 0.000 0.927 17 G HN 0.529 nan 8.290 nan 0.000 0.530 18 Q N 0.346 120.133 119.800 -0.022 0.000 2.325 18 Q HA 0.453 4.792 4.340 -0.002 0.000 0.270 18 Q C -1.153 174.837 176.000 -0.018 0.000 1.020 18 Q CA -0.594 55.196 55.803 -0.022 0.000 0.785 18 Q CB 2.636 31.355 28.738 -0.032 0.000 1.259 18 Q HN 0.067 nan 8.270 nan 0.000 0.452 19 L N 2.075 123.290 121.223 -0.013 0.000 2.309 19 L HA 0.701 5.040 4.340 -0.002 0.000 0.282 19 L C 0.273 177.137 176.870 -0.010 0.000 1.036 19 L CA 0.123 54.958 54.840 -0.009 0.000 0.806 19 L CB 1.352 43.408 42.059 -0.005 0.000 1.220 19 L HN 0.663 nan 8.230 nan 0.000 0.429 20 K N 1.601 121.996 120.400 -0.008 0.000 2.509 20 K HA 0.793 5.112 4.320 -0.002 0.000 0.266 20 K C -0.922 175.676 176.600 -0.005 0.000 0.987 20 K CA -0.846 55.436 56.287 -0.009 0.000 0.868 20 K CB 1.430 33.921 32.500 -0.014 0.000 1.421 20 K HN 0.457 nan 8.250 nan 0.000 0.444 21 E N 0.247 120.445 120.200 -0.004 0.000 2.216 21 E HA 0.713 5.062 4.350 -0.002 0.000 0.279 21 E C -0.725 175.872 176.600 -0.003 0.000 0.997 21 E CA -0.578 55.821 56.400 -0.002 0.000 0.817 21 E CB 1.746 31.446 29.700 -0.000 0.000 1.096 21 E HN 0.873 nan 8.360 nan 0.000 0.393 22 A N 3.125 125.944 122.820 -0.002 0.000 2.539 22 A HA 0.572 4.891 4.320 -0.002 0.000 0.296 22 A C -0.877 176.704 177.584 -0.004 0.000 1.073 22 A CA -0.730 51.304 52.037 -0.005 0.000 0.700 22 A CB 0.961 19.958 19.000 -0.005 0.000 1.296 22 A HN 0.526 nan 8.150 nan 0.000 0.405 23 L N 1.802 123.021 121.223 -0.007 0.000 2.331 23 L HA 0.270 4.609 4.340 -0.002 0.000 0.278 23 L C -0.445 176.418 176.870 -0.011 0.000 1.106 23 L CA -0.259 54.576 54.840 -0.009 0.000 0.824 23 L CB 0.757 42.809 42.059 -0.011 0.000 1.142 23 L HN 0.575 nan 8.230 nan 0.000 0.443 24 L N 3.907 125.122 121.223 -0.013 0.000 2.407 24 L HA 0.162 4.501 4.340 -0.002 0.000 0.282 24 L C -0.215 176.644 176.870 -0.019 0.000 1.110 24 L CA 0.079 54.908 54.840 -0.018 0.000 0.863 24 L CB 0.108 42.153 42.059 -0.022 0.000 1.207 24 L HN 0.525 nan 8.230 nan 0.000 0.454 25 D N 1.903 122.292 120.400 -0.017 0.000 2.461 25 D HA 0.107 4.746 4.640 -0.002 0.000 0.240 25 D C 1.211 177.501 176.300 -0.017 0.000 1.094 25 D CA -0.391 53.598 54.000 -0.019 0.000 0.868 25 D CB 1.503 42.292 40.800 -0.018 0.000 1.062 25 D HN 0.554 nan 8.370 nan 0.000 0.530 26 T N -0.186 114.357 114.554 -0.019 0.000 3.035 26 T HA 0.016 4.365 4.350 -0.002 0.000 0.268 26 T C 1.683 176.374 174.700 -0.015 0.000 1.109 26 T CA 0.698 62.790 62.100 -0.014 0.000 1.119 26 T CB 0.052 68.913 68.868 -0.012 0.000 0.900 26 T HN 0.299 nan 8.240 nan 0.000 0.503 27 G N 0.598 109.386 108.800 -0.021 0.000 2.985 27 G HA2 0.491 4.450 3.960 -0.002 0.000 0.209 27 G HA3 0.491 4.450 3.960 -0.002 0.000 0.209 27 G C 0.436 175.322 174.900 -0.023 0.000 1.165 27 G CA 0.022 45.108 45.100 -0.023 0.000 0.776 27 G HN 0.808 nan 8.290 nan 0.000 0.541 28 A N 0.551 123.360 122.820 -0.019 0.000 2.258 28 A HA 0.520 4.839 4.320 -0.002 0.000 0.316 28 A C 0.704 178.283 177.584 -0.009 0.000 1.279 28 A CA -0.499 51.528 52.037 -0.017 0.000 0.876 28 A CB 0.792 19.783 19.000 -0.016 0.000 1.170 28 A HN 0.046 nan 8.150 nan 0.000 0.520 29 D N 1.054 121.451 120.400 -0.006 0.000 2.117 29 D HA -0.072 4.567 4.640 -0.002 0.000 0.197 29 D C -0.050 176.254 176.300 0.007 0.000 0.987 29 D CA 1.621 55.623 54.000 0.002 0.000 0.829 29 D CB 0.239 41.043 40.800 0.006 0.000 0.961 29 D HN 0.603 nan 8.370 nan 0.000 0.460 30 D N -0.569 119.836 120.400 0.008 0.000 2.419 30 D HA 0.245 4.884 4.640 -0.002 0.000 0.234 30 D C -0.364 175.944 176.300 0.013 0.000 1.014 30 D CA -0.335 53.675 54.000 0.016 0.000 0.919 30 D CB 1.632 42.447 40.800 0.025 0.000 1.366 30 D HN -0.267 nan 8.370 nan 0.000 0.490 31 T N 0.611 115.177 114.554 0.020 0.000 2.780 31 T HA 0.401 4.750 4.350 -0.002 0.000 0.294 31 T C -0.032 174.680 174.700 0.021 0.000 0.949 31 T CA -0.410 61.700 62.100 0.016 0.000 1.074 31 T CB 0.681 69.559 68.868 0.018 0.000 0.910 31 T HN 0.030 nan 8.240 nan 0.000 0.501 32 V N 5.739 125.660 119.914 0.011 0.000 2.443 32 V HA 0.470 4.589 4.120 -0.002 0.000 0.293 32 V C -0.238 175.857 176.094 0.001 0.000 1.021 32 V CA -0.851 61.455 62.300 0.011 0.000 0.848 32 V CB 1.236 33.061 31.823 0.004 0.000 0.998 32 V HN 0.728 nan 8.190 nan 0.000 0.424 33 L N 3.659 124.882 121.223 0.000 0.000 2.330 33 L HA 0.593 4.932 4.340 -0.002 0.000 0.271 33 L C 0.707 177.566 176.870 -0.019 0.000 1.013 33 L CA -0.774 54.058 54.840 -0.014 0.000 0.816 33 L CB 1.911 43.954 42.059 -0.026 0.000 1.287 33 L HN 0.824 nan 8.230 nan 0.000 0.435 34 E N 0.637 120.824 120.200 -0.023 0.000 2.438 34 E HA -0.047 4.302 4.350 -0.002 0.000 0.261 34 E C -0.393 176.186 176.600 -0.036 0.000 1.103 34 E CA -0.659 55.726 56.400 -0.025 0.000 0.959 34 E CB 0.585 30.271 29.700 -0.023 0.000 0.958 34 E HN 0.420 nan 8.360 nan 0.000 0.447 35 E N 2.291 122.469 120.200 -0.035 0.000 2.652 35 E HA -0.038 4.311 4.350 -0.002 0.000 0.255 35 E C -0.561 176.006 176.600 -0.056 0.000 0.952 35 E CA 0.870 57.243 56.400 -0.046 0.000 0.947 35 E CB 0.040 29.716 29.700 -0.040 0.000 0.912 35 E HN 0.535 nan 8.360 nan 0.000 0.489 36 M N 2.293 121.846 119.600 -0.077 0.000 2.471 36 M HA 0.345 4.824 4.480 -0.002 0.000 0.284 36 M C -1.003 175.226 176.300 -0.120 0.000 1.203 36 M CA -0.658 54.587 55.300 -0.091 0.000 0.915 36 M CB 1.644 34.184 32.600 -0.100 0.000 1.734 36 M HN 0.270 nan 8.290 nan 0.000 0.485 37 N N 2.824 121.465 118.700 -0.097 0.000 3.034 37 N HA 0.371 5.110 4.740 -0.002 0.000 0.265 37 N C -1.271 174.171 175.510 -0.113 0.000 1.166 37 N CA -0.303 52.697 53.050 -0.084 0.000 1.081 37 N CB 0.394 38.859 38.487 -0.038 0.000 1.378 37 N HN 0.620 nan 8.380 nan 0.000 0.520 38 L N 2.867 123.939 121.223 -0.251 0.000 2.439 38 L HA 0.329 4.668 4.340 -0.002 0.000 0.269 38 L C -1.565 175.242 176.870 -0.105 0.000 1.179 38 L CA -1.548 53.098 54.840 -0.323 0.000 0.828 38 L CB 0.281 41.863 42.059 -0.795 0.000 1.106 38 L HN 0.322 nan 8.230 nan 0.000 0.467 39 P HA 0.359 nan 4.420 nan 0.000 0.274 39 P C -0.011 177.424 177.300 0.225 0.000 1.231 39 P CA 0.143 63.303 63.100 0.100 0.000 0.790 39 P CB 1.283 33.017 31.700 0.055 0.000 0.951 40 G N -1.106 107.857 108.800 0.272 0.000 2.498 40 G HA2 0.323 4.282 3.960 -0.002 0.000 0.651 40 G HA3 0.323 4.282 3.960 -0.002 0.000 0.651 40 G C -0.556 174.536 174.900 0.321 0.000 1.284 40 G CA -0.302 44.957 45.100 0.265 0.000 0.950 40 G HN 0.645 nan 8.290 nan 0.000 0.511 41 K N -0.317 120.184 120.400 0.169 0.000 2.258 41 K HA 0.703 5.022 4.320 -0.002 0.000 0.264 41 K C 0.401 177.000 176.600 -0.001 0.000 1.007 41 K CA 0.842 57.136 56.287 0.011 0.000 0.941 41 K CB 0.511 32.976 32.500 -0.059 0.000 0.966 41 K HN 1.957 nan 8.250 nan 0.000 0.480 42 W N -0.305 120.834 121.300 -0.268 0.000 3.025 42 W HA 0.610 5.270 4.660 -0.001 0.000 0.343 42 W C -1.031 175.336 176.519 -0.253 0.000 1.246 42 W CA -1.041 56.028 57.345 -0.459 0.000 1.178 42 W CB 0.764 29.614 29.460 -1.017 0.000 1.463 42 W HN 0.767 nan 8.180 nan 0.000 0.578 43 K N 1.140 121.580 120.400 0.067 0.000 2.426 43 K HA 0.632 4.951 4.320 -0.002 0.000 0.251 43 K C -2.885 173.876 176.600 0.269 0.000 0.941 43 K CA -1.811 54.481 56.287 0.008 0.000 0.808 43 K CB 2.792 35.265 32.500 -0.045 0.000 1.265 43 K HN -0.016 nan 8.250 nan 0.000 0.432 44 P HA 0.176 nan 4.420 nan 0.000 0.278 44 P C -1.340 176.040 177.300 0.132 0.000 1.238 44 P CA -0.315 62.942 63.100 0.260 0.000 0.794 44 P CB 1.119 32.961 31.700 0.236 0.000 0.955 45 K N 1.906 122.376 120.400 0.116 0.000 2.556 45 K HA 0.582 4.901 4.320 -0.002 0.000 0.274 45 K C -1.290 175.370 176.600 0.100 0.000 0.966 45 K CA -0.781 55.561 56.287 0.092 0.000 0.865 45 K CB 1.816 34.370 32.500 0.089 0.000 1.444 45 K HN 0.392 nan 8.250 nan 0.000 0.433 46 M N 4.715 124.385 119.600 0.118 0.000 2.253 46 M HA 0.455 4.934 4.480 -0.002 0.000 0.314 46 M C -0.565 175.919 176.300 0.308 0.000 1.019 46 M CA -0.913 54.502 55.300 0.191 0.000 0.932 46 M CB 1.588 34.269 32.600 0.135 0.000 1.606 46 M HN 0.513 nan 8.290 nan 0.000 0.430 47 I N -0.490 120.245 120.570 0.274 0.000 2.603 47 I HA 1.008 5.177 4.170 -0.002 0.000 0.300 47 I C -0.217 175.796 176.117 -0.174 0.000 1.017 47 I CA -0.769 60.605 61.300 0.124 0.000 1.098 47 I CB 2.052 40.071 38.000 0.032 0.000 1.279 47 I HN 0.661 nan 8.210 nan 0.000 0.437 48 G N 2.407 110.835 108.800 -0.619 0.000 2.452 48 G HA2 0.767 4.726 3.960 -0.002 0.000 0.324 48 G HA3 0.767 4.726 3.960 -0.002 0.000 0.324 48 G C -0.622 173.939 174.900 -0.565 0.000 1.214 48 G CA -0.530 43.784 45.100 -1.310 0.000 0.947 48 G HN 1.113 nan 8.290 nan 0.000 0.478 49 G N -0.157 108.379 108.800 -0.440 0.000 2.871 49 G HA2 0.481 4.440 3.960 -0.002 0.000 0.282 49 G HA3 0.481 4.440 3.960 -0.002 0.000 0.282 49 G C -0.718 174.081 174.900 -0.168 0.000 1.212 49 G CA -0.977 43.985 45.100 -0.229 0.000 0.812 49 G HN 0.703 nan 8.290 nan 0.000 0.547 50 I N 1.695 122.204 120.570 -0.103 0.000 2.668 50 I HA 0.289 4.458 4.170 -0.002 0.000 0.285 50 I C 1.560 177.644 176.117 -0.056 0.000 1.168 50 I CA 2.013 63.274 61.300 -0.066 0.000 1.424 50 I CB 0.735 38.708 38.000 -0.046 0.000 1.377 50 I HN 1.159 nan 8.210 nan 0.000 0.560 51 G N 3.624 112.403 108.800 -0.035 0.000 2.217 51 G HA2 -0.059 3.900 3.960 -0.002 0.000 0.246 51 G HA3 -0.059 3.900 3.960 -0.002 0.000 0.246 51 G C 0.529 175.432 174.900 0.006 0.000 0.990 51 G CA -0.137 44.956 45.100 -0.012 0.000 0.627 51 G HN 1.535 nan 8.290 nan 0.000 0.522 52 G N -1.336 107.450 108.800 -0.023 0.000 2.295 52 G HA2 0.394 4.353 3.960 -0.002 0.000 0.195 52 G HA3 0.394 4.353 3.960 -0.002 0.000 0.195 52 G C -0.606 174.257 174.900 -0.062 0.000 1.269 52 G CA -0.118 45.016 45.100 0.056 0.000 1.170 52 G HN 1.078 nan 8.290 nan 0.000 0.511 53 F N 0.898 120.851 119.950 0.004 0.000 2.507 53 F HA 0.817 5.343 4.527 -0.002 0.000 0.327 53 F C 0.948 176.751 175.800 0.005 0.000 1.068 53 F CA -0.416 57.587 58.000 0.006 0.000 0.965 53 F CB 1.846 40.851 39.000 0.007 0.000 1.192 53 F HN 0.637 nan 8.300 nan 0.000 0.476 54 I N -1.253 119.415 120.570 0.164 0.000 2.846 54 I HA 0.841 5.009 4.170 -0.002 0.000 0.307 54 I C -0.578 175.611 176.117 0.120 0.000 1.053 54 I CA -1.204 60.161 61.300 0.108 0.000 1.050 54 I CB 1.432 39.460 38.000 0.047 0.000 1.239 54 I HN 0.513 nan 8.210 nan 0.000 0.439 55 K N 4.067 124.516 120.400 0.081 0.000 2.234 55 K HA 0.745 5.064 4.320 -0.002 0.000 0.282 55 K C -0.505 176.121 176.600 0.042 0.000 1.039 55 K CA -0.095 56.233 56.287 0.068 0.000 0.928 55 K CB 0.949 33.480 32.500 0.051 0.000 1.039 55 K HN 0.999 nan 8.250 nan 0.000 0.470 56 V N -1.457 118.486 119.914 0.048 0.000 3.141 56 V HA 0.754 4.873 4.120 -0.002 0.000 0.312 56 V C -0.547 175.556 176.094 0.016 0.000 1.157 56 V CA -1.428 60.887 62.300 0.025 0.000 1.041 56 V CB 2.068 33.917 31.823 0.044 0.000 1.071 56 V HN 0.822 nan 8.190 nan 0.000 0.441 57 R N 1.608 122.088 120.500 -0.034 0.000 2.343 57 R HA 0.466 4.805 4.340 -0.002 0.000 0.320 57 R C -0.756 175.558 176.300 0.024 0.000 0.956 57 R CA -0.452 55.594 56.100 -0.091 0.000 0.836 57 R CB 1.927 31.899 30.300 -0.547 0.000 1.151 57 R HN 0.892 nan 8.270 nan 0.000 0.450 58 Q N 3.577 123.416 119.800 0.066 0.000 2.322 58 Q HA 0.184 4.523 4.340 -0.002 0.000 0.256 58 Q C -1.361 174.647 176.000 0.015 0.000 0.960 58 Q CA -0.308 55.547 55.803 0.086 0.000 0.934 58 Q CB 0.628 29.418 28.738 0.085 0.000 1.200 58 Q HN 0.491 nan 8.270 nan 0.000 0.435 59 Y N 2.220 122.595 120.300 0.126 0.000 2.360 59 Y HA 0.317 4.867 4.550 -0.001 0.000 0.337 59 Y C -0.115 175.834 175.900 0.082 0.000 1.039 59 Y CA -0.739 57.436 58.100 0.125 0.000 1.109 59 Y CB 1.500 40.015 38.460 0.092 0.000 1.201 59 Y HN 0.572 nan 8.280 nan 0.000 0.458 60 D N 2.340 122.863 120.400 0.206 0.000 2.217 60 D HA 0.175 4.814 4.640 -0.002 0.000 0.248 60 D C -0.361 176.009 176.300 0.117 0.000 1.008 60 D CA -0.251 53.826 54.000 0.129 0.000 0.914 60 D CB 1.307 42.157 40.800 0.083 0.000 1.182 60 D HN 0.466 nan 8.370 nan 0.000 0.451 61 Q N 0.303 120.153 119.800 0.082 0.000 2.463 61 Q HA -0.160 4.179 4.340 -0.002 0.000 0.299 61 Q C -0.643 175.394 176.000 0.062 0.000 1.353 61 Q CA 0.639 56.479 55.803 0.063 0.000 0.828 61 Q CB -1.120 27.651 28.738 0.054 0.000 1.157 61 Q HN 0.434 nan 8.270 nan 0.000 0.436 62 I N 1.813 122.420 120.570 0.062 0.000 2.315 62 I HA 0.267 4.436 4.170 -0.002 0.000 0.291 62 I C -1.830 174.301 176.117 0.024 0.000 1.006 62 I CA -2.238 59.085 61.300 0.039 0.000 1.265 62 I CB 1.005 39.021 38.000 0.027 0.000 1.387 62 I HN -0.112 nan 8.210 nan 0.000 0.475 63 P HA 0.407 nan 4.420 nan 0.000 0.276 63 P C -0.577 176.727 177.300 0.006 0.000 1.235 63 P CA -0.058 63.050 63.100 0.013 0.000 0.772 63 P CB 1.005 32.712 31.700 0.011 0.000 0.871 64 I N 2.282 122.859 120.570 0.011 0.000 2.582 64 I HA 0.302 4.471 4.170 -0.002 0.000 0.292 64 I C -0.132 175.997 176.117 0.020 0.000 1.066 64 I CA -0.991 60.315 61.300 0.009 0.000 1.053 64 I CB 2.475 40.480 38.000 0.008 0.000 1.241 64 I HN 0.140 nan 8.210 nan 0.000 0.421 65 E N 5.999 126.211 120.200 0.019 0.000 2.151 65 E HA 0.573 4.922 4.350 -0.002 0.000 0.275 65 E C -0.952 175.672 176.600 0.041 0.000 0.936 65 E CA -0.205 56.214 56.400 0.032 0.000 0.777 65 E CB 1.872 31.584 29.700 0.020 0.000 1.108 65 E HN 0.366 nan 8.360 nan 0.000 0.401 66 I N 2.368 122.979 120.570 0.069 0.000 2.420 66 I HA 0.181 4.350 4.170 -0.002 0.000 0.282 66 I C -0.329 175.862 176.117 0.123 0.000 1.019 66 I CA -0.860 60.480 61.300 0.066 0.000 1.130 66 I CB 1.188 39.210 38.000 0.038 0.000 1.262 66 I HN 0.588 nan 8.210 nan 0.000 0.454 67 C N 5.375 124.735 119.300 0.099 0.000 4.114 67 C HA -0.172 4.287 4.460 -0.002 0.000 0.300 67 C C 1.699 176.794 174.990 0.175 0.000 1.423 67 C CA 0.776 59.875 59.018 0.134 0.000 2.034 67 C CB -2.492 25.336 27.740 0.148 0.000 1.299 67 C HN 1.299 nan 8.230 nan 0.000 0.727 68 G N -1.106 107.743 108.800 0.083 0.000 2.184 68 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.264 68 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.264 68 G C -0.255 174.597 174.900 -0.080 0.000 0.975 68 G CA 0.828 45.923 45.100 -0.009 0.000 0.642 68 G HN 0.891 nan 8.290 nan 0.000 0.536 69 H N 0.805 119.876 119.070 0.002 0.000 2.527 69 H HA 0.551 5.106 4.556 -0.002 0.000 0.321 69 H C 0.558 175.887 175.328 0.003 0.000 1.087 69 H CA -0.130 55.919 56.048 0.003 0.000 1.337 69 H CB 0.863 30.627 29.762 0.003 0.000 1.440 69 H HN 0.235 nan 8.280 nan 0.000 0.490 70 K N 2.106 122.557 120.400 0.085 0.000 2.322 70 K HA 0.611 4.930 4.320 -0.002 0.000 0.283 70 K C -0.463 176.173 176.600 0.060 0.000 1.042 70 K CA -0.435 55.884 56.287 0.053 0.000 0.958 70 K CB 1.093 33.609 32.500 0.026 0.000 0.984 70 K HN 0.649 nan 8.250 nan 0.000 0.473 71 A N 3.307 126.154 122.820 0.045 0.000 2.527 71 A HA 0.810 5.129 4.320 -0.002 0.000 0.293 71 A C -1.422 176.179 177.584 0.028 0.000 1.117 71 A CA -0.811 51.248 52.037 0.037 0.000 0.723 71 A CB 1.282 20.302 19.000 0.034 0.000 1.313 71 A HN 0.779 nan 8.150 nan 0.000 0.411 72 I N 0.258 120.845 120.570 0.027 0.000 2.649 72 I HA 0.665 4.834 4.170 -0.002 0.000 0.289 72 I C -0.179 175.957 176.117 0.031 0.000 1.222 72 I CA 0.470 61.787 61.300 0.028 0.000 1.046 72 I CB 1.797 39.812 38.000 0.026 0.000 1.272 72 I HN 1.360 nan 8.210 nan 0.000 0.425 73 G N 3.712 112.534 108.800 0.036 0.000 2.348 73 G HA2 0.254 4.213 3.960 -0.002 0.000 0.296 73 G HA3 0.254 4.213 3.960 -0.002 0.000 0.296 73 G C -1.303 173.631 174.900 0.056 0.000 1.258 73 G CA -0.521 44.604 45.100 0.042 0.000 0.868 73 G HN 0.445 nan 8.290 nan 0.000 0.488 74 T N 0.765 115.355 114.554 0.059 0.000 2.851 74 T HA 0.492 4.841 4.350 -0.002 0.000 0.298 74 T C 0.304 175.053 174.700 0.080 0.000 0.977 74 T CA 0.383 62.531 62.100 0.080 0.000 1.126 74 T CB 0.871 69.780 68.868 0.068 0.000 0.916 74 T HN 1.536 nan 8.240 nan 0.000 0.529 75 V N 2.588 122.571 119.914 0.115 0.000 2.588 75 V HA 0.668 4.787 4.120 -0.002 0.000 0.304 75 V C -0.768 175.417 176.094 0.152 0.000 1.042 75 V CA -1.169 61.191 62.300 0.100 0.000 0.877 75 V CB 1.397 33.255 31.823 0.059 0.000 0.996 75 V HN 0.745 nan 8.190 nan 0.000 0.425 76 L N 5.007 126.293 121.223 0.105 0.000 2.272 76 L HA 0.686 5.025 4.340 -0.002 0.000 0.289 76 L C -0.500 176.421 176.870 0.084 0.000 1.032 76 L CA -0.730 54.174 54.840 0.107 0.000 0.810 76 L CB 1.717 43.817 42.059 0.069 0.000 1.205 76 L HN 0.527 nan 8.230 nan 0.000 0.422 77 V N 2.552 122.530 119.914 0.106 0.000 2.417 77 V HA 0.924 5.043 4.120 -0.002 0.000 0.291 77 V C 0.431 176.529 176.094 0.007 0.000 1.024 77 V CA -0.220 62.108 62.300 0.047 0.000 0.861 77 V CB 1.368 33.226 31.823 0.059 0.000 0.985 77 V HN 0.996 nan 8.190 nan 0.000 0.436 78 G N 5.102 113.896 108.800 -0.009 0.000 2.428 78 G HA2 0.472 4.431 3.960 -0.002 0.000 0.304 78 G HA3 0.472 4.431 3.960 -0.002 0.000 0.304 78 G C -3.206 171.685 174.900 -0.015 0.000 1.303 78 G CA -0.614 44.476 45.100 -0.017 0.000 0.825 78 G HN 0.393 nan 8.290 nan 0.000 0.484 79 P HA 0.210 nan 4.420 nan 0.000 0.230 79 P C 0.011 177.307 177.300 -0.006 0.000 1.791 79 P CA 0.305 63.400 63.100 -0.009 0.000 1.020 79 P CB 0.132 31.829 31.700 -0.005 0.000 1.977 80 T N 2.197 116.746 114.554 -0.009 0.000 2.875 80 T HA 0.352 4.701 4.350 -0.002 0.000 0.284 80 T C -1.347 173.346 174.700 -0.012 0.000 0.995 80 T CA -2.322 59.772 62.100 -0.011 0.000 1.060 80 T CB 0.976 69.837 68.868 -0.012 0.000 0.967 80 T HN 0.043 nan 8.240 nan 0.000 0.476 81 P HA 0.079 nan 4.420 nan 0.000 0.229 81 P C 0.156 177.450 177.300 -0.011 0.000 1.160 81 P CA 0.532 63.626 63.100 -0.010 0.000 0.777 81 P CB -0.096 31.598 31.700 -0.010 0.000 0.814 82 V N -3.577 116.330 119.914 -0.012 0.000 2.841 82 V HA 0.528 4.647 4.120 -0.002 0.000 0.310 82 V C -0.695 175.391 176.094 -0.012 0.000 1.090 82 V CA -1.379 60.914 62.300 -0.011 0.000 0.930 82 V CB 1.847 33.663 31.823 -0.011 0.000 1.014 82 V HN -0.201 nan 8.190 nan 0.000 0.425 83 N N 3.144 121.837 118.700 -0.011 0.000 2.497 83 N HA 0.520 5.259 4.740 -0.002 0.000 0.271 83 N C -0.811 174.693 175.510 -0.010 0.000 1.142 83 N CA 0.164 53.207 53.050 -0.011 0.000 0.965 83 N CB 1.634 40.114 38.487 -0.012 0.000 1.077 83 N HN 0.745 nan 8.380 nan 0.000 0.462 84 I N 3.424 123.988 120.570 -0.009 0.000 2.410 84 I HA 0.254 4.423 4.170 -0.002 0.000 0.286 84 I C -0.257 175.856 176.117 -0.006 0.000 1.009 84 I CA -0.682 60.612 61.300 -0.009 0.000 1.111 84 I CB 1.515 39.509 38.000 -0.011 0.000 1.262 84 I HN 0.178 nan 8.210 nan 0.000 0.443 85 I N 5.763 126.328 120.570 -0.007 0.000 2.301 85 I HA 0.319 4.488 4.170 -0.002 0.000 0.292 85 I C 0.956 177.069 176.117 -0.006 0.000 1.046 85 I CA 0.154 61.451 61.300 -0.005 0.000 1.282 85 I CB 0.430 38.425 38.000 -0.007 0.000 1.409 85 I HN 0.579 nan 8.210 nan 0.000 0.484 86 G N 5.767 114.566 108.800 -0.002 0.000 2.531 86 G HA2 0.378 4.337 3.960 -0.002 0.000 0.313 86 G HA3 0.378 4.337 3.960 -0.002 0.000 0.313 86 G C 0.888 175.787 174.900 -0.001 0.000 1.238 86 G CA -0.558 44.541 45.100 -0.002 0.000 0.994 86 G HN 0.570 nan 8.290 nan 0.000 0.493 87 R N 0.111 120.610 120.500 -0.001 0.000 2.127 87 R HA -0.139 4.200 4.340 -0.002 0.000 0.238 87 R C 2.424 178.726 176.300 0.004 0.000 1.134 87 R CA 1.446 57.546 56.100 -0.000 0.000 0.975 87 R CB -0.169 30.131 30.300 0.001 0.000 0.865 87 R HN 0.718 nan 8.270 nan 0.000 0.447 88 N N 1.197 119.902 118.700 0.009 0.000 2.205 88 N HA -0.203 4.536 4.740 -0.002 0.000 0.186 88 N C 1.499 177.017 175.510 0.012 0.000 1.015 88 N CA 1.506 54.564 53.050 0.013 0.000 0.862 88 N CB -0.228 38.271 38.487 0.020 0.000 0.986 88 N HN 0.314 nan 8.380 nan 0.000 0.429 89 L N -0.332 120.896 121.223 0.009 0.000 2.425 89 L HA 0.222 4.561 4.340 -0.002 0.000 0.215 89 L C 2.447 179.316 176.870 -0.002 0.000 1.065 89 L CA -0.021 54.824 54.840 0.008 0.000 0.842 89 L CB -0.160 41.905 42.059 0.010 0.000 1.033 89 L HN -0.020 nan 8.230 nan 0.000 0.474 90 L N 0.448 121.665 121.223 -0.008 0.000 2.043 90 L HA -0.226 4.113 4.340 -0.002 0.000 0.212 90 L C 2.855 179.712 176.870 -0.021 0.000 1.075 90 L CA 2.151 56.978 54.840 -0.021 0.000 0.752 90 L CB -1.008 41.039 42.059 -0.019 0.000 0.891 90 L HN 0.465 nan 8.230 nan 0.000 0.432 91 T N -3.268 111.280 114.554 -0.010 0.000 2.788 91 T HA -0.257 4.092 4.350 -0.002 0.000 0.268 91 T C 1.739 176.437 174.700 -0.002 0.000 1.044 91 T CA 1.213 63.310 62.100 -0.006 0.000 1.139 91 T CB -0.371 68.498 68.868 0.000 0.000 0.867 91 T HN 0.405 nan 8.240 nan 0.000 0.454 92 Q N 0.982 120.784 119.800 0.004 0.000 2.224 92 Q HA 0.092 4.431 4.340 -0.002 0.000 0.203 92 Q C 2.300 178.313 176.000 0.021 0.000 0.970 92 Q CA 1.334 57.147 55.803 0.015 0.000 0.865 92 Q CB -0.470 28.280 28.738 0.021 0.000 0.922 92 Q HN 0.874 nan 8.270 nan 0.000 0.445 93 I N -4.279 116.288 120.570 -0.005 0.000 3.875 93 I HA 0.393 4.562 4.170 -0.002 0.000 0.329 93 I C 0.763 176.825 176.117 -0.092 0.000 1.295 93 I CA 0.415 61.692 61.300 -0.038 0.000 1.129 93 I CB 0.169 38.103 38.000 -0.110 0.000 1.008 93 I HN 0.123 nan 8.210 nan 0.000 0.413 94 G N 1.355 110.130 108.800 -0.043 0.000 2.149 94 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.235 94 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.235 94 G C 0.166 175.034 174.900 -0.053 0.000 1.018 94 G CA 0.034 45.113 45.100 -0.035 0.000 0.728 94 G HN 0.581 nan 8.290 nan 0.000 0.508 95 C N 2.267 121.531 119.300 -0.061 0.000 2.499 95 C HA 0.811 5.270 4.460 -0.002 0.000 0.386 95 C C 1.167 176.139 174.990 -0.030 0.000 1.293 95 C CA 0.696 59.680 59.018 -0.056 0.000 1.884 95 C CB -0.470 27.233 27.740 -0.062 0.000 2.509 95 C HN 1.010 nan 8.230 nan 0.000 0.566 96 T N 4.575 119.116 114.554 -0.022 0.000 2.916 96 T HA 0.633 4.982 4.350 -0.002 0.000 0.292 96 T C -0.759 173.943 174.700 0.004 0.000 1.064 96 T CA -0.803 61.292 62.100 -0.009 0.000 1.011 96 T CB 1.077 69.938 68.868 -0.011 0.000 1.152 96 T HN 0.598 nan 8.240 nan 0.000 0.510 97 L N 1.943 123.181 121.223 0.024 0.000 2.307 97 L HA 0.574 4.913 4.340 -0.002 0.000 0.282 97 L C -0.523 176.395 176.870 0.080 0.000 1.051 97 L CA -0.798 54.080 54.840 0.063 0.000 0.804 97 L CB 1.104 43.224 42.059 0.101 0.000 1.197 97 L HN 0.749 nan 8.230 nan 0.000 0.431 98 N N 3.219 121.986 118.700 0.112 0.000 2.310 98 N HA 0.747 5.486 4.740 -0.002 0.000 0.292 98 N C -1.182 174.451 175.510 0.205 0.000 1.049 98 N CA -0.506 52.586 53.050 0.069 0.000 0.849 98 N CB 2.072 40.567 38.487 0.014 0.000 1.532 98 N HN 0.407 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.928 119.950 -0.036 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 99 F CA 0.000 57.976 58.000 -0.040 0.000 1.383 99 F CB 0.000 38.970 39.000 -0.050 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574