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 1w5w_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK 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 0.000 177.304 177.300 0.006 0.000 1.155 1 P CA 0.000 63.111 63.100 0.019 0.000 0.800 1 P CB 0.000 31.713 31.700 0.021 0.000 0.726 2 Q N 0.772 120.580 119.800 0.013 0.000 2.333 2 Q HA 0.642 4.984 4.340 0.003 0.000 0.268 2 Q C -1.065 174.943 176.000 0.014 0.000 1.007 2 Q CA -0.655 55.154 55.803 0.011 0.000 0.810 2 Q CB 1.077 29.826 28.738 0.018 0.000 1.264 2 Q HN 0.380 nan 8.270 nan 0.000 0.452 3 I N 3.900 124.471 120.570 0.002 0.000 2.339 3 I HA 0.270 4.442 4.170 0.003 0.000 0.290 3 I C 0.514 176.623 176.117 -0.013 0.000 0.994 3 I CA -0.684 60.618 61.300 0.003 0.000 1.191 3 I CB 1.703 39.698 38.000 -0.008 0.000 1.343 3 I HN 0.657 nan 8.210 nan 0.000 0.458 4 T N 3.691 118.248 114.554 0.006 0.000 2.849 4 T HA 0.459 4.811 4.350 0.003 0.000 0.284 4 T C 0.456 175.088 174.700 -0.113 0.000 1.004 4 T CA -0.643 61.419 62.100 -0.063 0.000 1.021 4 T CB 1.358 70.258 68.868 0.053 0.000 1.013 4 T HN 0.470 nan 8.240 nan 0.000 0.527 5 L N 0.090 121.135 121.223 -0.298 0.000 2.965 5 L HA 0.318 4.660 4.340 0.003 0.000 0.254 5 L C 1.068 177.819 176.870 -0.199 0.000 1.220 5 L CA -0.560 54.143 54.840 -0.228 0.000 1.023 5 L CB -0.315 41.600 42.059 -0.240 0.000 1.355 5 L HN 0.779 nan 8.230 nan 0.000 0.545 6 W N 0.537 121.831 121.300 -0.010 0.000 2.402 6 W HA -0.085 4.577 4.660 0.003 0.000 0.286 6 W C 1.072 177.584 176.519 -0.011 0.000 1.221 6 W CA 0.096 57.435 57.345 -0.010 0.000 1.257 6 W CB 0.074 29.530 29.460 -0.007 0.000 1.120 6 W HN 0.205 nan 8.180 nan 0.000 0.551 7 Q N -1.040 118.876 119.800 0.193 0.000 2.496 7 Q HA 0.379 4.721 4.340 0.003 0.000 0.286 7 Q C -0.305 175.725 176.000 0.050 0.000 1.103 7 Q CA -0.973 54.894 55.803 0.107 0.000 0.813 7 Q CB 1.011 29.807 28.738 0.097 0.000 1.444 7 Q HN -0.137 nan 8.270 nan 0.000 0.443 8 R N 2.028 122.546 120.500 0.031 0.000 2.570 8 R HA 0.107 4.449 4.340 0.003 0.000 0.277 8 R C -1.896 174.409 176.300 0.008 0.000 1.039 8 R CA -0.973 55.133 56.100 0.009 0.000 1.065 8 R CB -0.059 30.245 30.300 0.006 0.000 0.964 8 R HN 0.379 nan 8.270 nan 0.000 0.428 9 P HA 0.067 nan 4.420 nan 0.000 0.244 9 P C -0.726 176.571 177.300 -0.005 0.000 1.769 9 P CA 0.203 63.300 63.100 -0.006 0.000 1.102 9 P CB 0.140 31.828 31.700 -0.019 0.000 1.937 10 L N 3.262 124.486 121.223 0.002 0.000 2.312 10 L HA 0.519 4.861 4.340 0.003 0.000 0.281 10 L C 0.856 177.727 176.870 0.002 0.000 1.070 10 L CA -0.808 54.032 54.840 0.001 0.000 0.805 10 L CB 1.600 43.661 42.059 0.004 0.000 1.174 10 L HN 0.131 nan 8.230 nan 0.000 0.434 11 V N -0.782 119.132 119.914 -0.000 0.000 3.130 11 V HA 0.597 4.719 4.120 0.003 0.000 0.310 11 V C -0.214 175.882 176.094 0.004 0.000 1.158 11 V CA -0.649 61.653 62.300 0.002 0.000 1.029 11 V CB 1.930 33.752 31.823 -0.002 0.000 1.057 11 V HN 0.636 nan 8.190 nan 0.000 0.436 12 T N 4.119 118.678 114.554 0.008 0.000 2.845 12 T HA 0.715 5.067 4.350 0.003 0.000 0.288 12 T C -0.040 174.667 174.700 0.010 0.000 0.980 12 T CA 0.044 62.149 62.100 0.008 0.000 1.071 12 T CB 0.620 69.494 68.868 0.010 0.000 0.941 12 T HN 0.963 nan 8.240 nan 0.000 0.487 13 I N -0.282 120.291 120.570 0.005 0.000 2.892 13 I HA 0.758 4.930 4.170 0.003 0.000 0.306 13 I C -0.730 175.389 176.117 0.003 0.000 1.078 13 I CA -1.271 60.033 61.300 0.007 0.000 1.032 13 I CB 2.289 40.290 38.000 0.002 0.000 1.229 13 I HN 0.373 nan 8.210 nan 0.000 0.435 14 K N 5.353 125.755 120.400 0.004 0.000 2.413 14 K HA 0.691 5.013 4.320 0.003 0.000 0.257 14 K C -1.876 174.720 176.600 -0.007 0.000 0.946 14 K CA -0.666 55.620 56.287 -0.002 0.000 0.823 14 K CB 2.085 34.587 32.500 0.002 0.000 1.109 14 K HN 0.845 nan 8.250 nan 0.000 0.427 15 I N 2.593 123.153 120.570 -0.016 0.000 2.644 15 I HA 0.347 4.519 4.170 0.003 0.000 0.291 15 I C 0.321 176.417 176.117 -0.036 0.000 1.180 15 I CA 0.046 61.331 61.300 -0.026 0.000 1.040 15 I CB 1.826 39.806 38.000 -0.034 0.000 1.255 15 I HN 0.886 nan 8.210 nan 0.000 0.422 16 G N 4.585 113.362 108.800 -0.038 0.000 2.258 16 G HA2 -0.150 3.812 3.960 0.003 0.000 0.274 16 G HA3 -0.150 3.812 3.960 0.003 0.000 0.274 16 G C 1.063 175.945 174.900 -0.030 0.000 1.021 16 G CA 0.582 45.657 45.100 -0.042 0.000 0.798 16 G HN 2.143 nan 8.290 nan 0.000 0.507 17 G N -2.128 106.660 108.800 -0.021 0.000 2.184 17 G HA2 -0.251 3.711 3.960 0.003 0.000 0.264 17 G HA3 -0.251 3.711 3.960 0.003 0.000 0.264 17 G C 0.223 175.113 174.900 -0.016 0.000 0.975 17 G CA 1.192 46.282 45.100 -0.016 0.000 0.642 17 G HN 1.190 nan 8.290 nan 0.000 0.536 18 Q N -0.645 119.143 119.800 -0.020 0.000 2.266 18 Q HA 0.730 5.072 4.340 0.003 0.000 0.261 18 Q C -0.011 175.979 176.000 -0.015 0.000 0.985 18 Q CA -0.766 55.025 55.803 -0.019 0.000 0.873 18 Q CB 1.967 30.690 28.738 -0.026 0.000 1.306 18 Q HN 0.305 nan 8.270 nan 0.000 0.447 19 L N 2.366 123.582 121.223 -0.012 0.000 2.275 19 L HA 0.507 4.849 4.340 0.003 0.000 0.288 19 L C -0.289 176.576 176.870 -0.010 0.000 1.046 19 L CA -0.246 54.589 54.840 -0.008 0.000 0.805 19 L CB 0.836 42.893 42.059 -0.005 0.000 1.193 19 L HN 0.457 nan 8.230 nan 0.000 0.426 20 K N 2.211 122.605 120.400 -0.009 0.000 2.480 20 K HA 0.418 4.740 4.320 0.003 0.000 0.258 20 K C -1.244 175.352 176.600 -0.007 0.000 0.990 20 K CA -0.886 55.395 56.287 -0.010 0.000 0.857 20 K CB 2.847 35.338 32.500 -0.015 0.000 1.384 20 K HN 0.429 nan 8.250 nan 0.000 0.446 21 E N 0.929 121.125 120.200 -0.007 0.000 2.175 21 E HA 0.573 4.925 4.350 0.003 0.000 0.278 21 E C -1.568 175.028 176.600 -0.006 0.000 0.969 21 E CA -0.577 55.821 56.400 -0.004 0.000 0.796 21 E CB 1.400 31.099 29.700 -0.003 0.000 1.104 21 E HN 0.623 nan 8.360 nan 0.000 0.395 22 A N 3.825 126.642 122.820 -0.006 0.000 2.515 22 A HA 0.545 4.867 4.320 0.003 0.000 0.296 22 A C -1.773 175.806 177.584 -0.008 0.000 1.094 22 A CA -0.786 51.246 52.037 -0.008 0.000 0.718 22 A CB 1.360 20.355 19.000 -0.008 0.000 1.307 22 A HN 0.566 nan 8.150 nan 0.000 0.408 23 L N 1.192 122.409 121.223 -0.011 0.000 2.275 23 L HA 0.546 4.888 4.340 0.003 0.000 0.288 23 L C -0.758 176.102 176.870 -0.016 0.000 1.046 23 L CA -0.275 54.557 54.840 -0.013 0.000 0.805 23 L CB 0.796 42.847 42.059 -0.014 0.000 1.193 23 L HN 0.584 nan 8.230 nan 0.000 0.426 24 L N 5.114 126.326 121.223 -0.019 0.000 2.407 24 L HA 0.251 4.593 4.340 0.003 0.000 0.282 24 L C -0.387 176.469 176.870 -0.024 0.000 1.110 24 L CA 0.018 54.844 54.840 -0.023 0.000 0.863 24 L CB 0.194 42.237 42.059 -0.027 0.000 1.207 24 L HN 0.587 nan 8.230 nan 0.000 0.454 25 D N 2.113 122.499 120.400 -0.023 0.000 2.464 25 D HA 0.100 4.742 4.640 0.003 0.000 0.243 25 D C 1.224 177.509 176.300 -0.024 0.000 1.104 25 D CA -0.335 53.650 54.000 -0.025 0.000 0.883 25 D CB 1.484 42.270 40.800 -0.024 0.000 1.050 25 D HN 0.574 nan 8.370 nan 0.000 0.524 26 T N -0.270 114.268 114.554 -0.026 0.000 3.035 26 T HA 0.009 4.361 4.350 0.003 0.000 0.268 26 T C 1.678 176.364 174.700 -0.023 0.000 1.109 26 T CA 0.687 62.773 62.100 -0.022 0.000 1.119 26 T CB 0.095 68.950 68.868 -0.022 0.000 0.900 26 T HN 0.291 nan 8.240 nan 0.000 0.503 27 G N 0.634 109.417 108.800 -0.029 0.000 2.985 27 G HA2 0.491 4.453 3.960 0.003 0.000 0.209 27 G HA3 0.491 4.453 3.960 0.003 0.000 0.209 27 G C 0.461 175.342 174.900 -0.031 0.000 1.165 27 G CA 0.027 45.108 45.100 -0.031 0.000 0.776 27 G HN 0.809 nan 8.290 nan 0.000 0.541 28 A N 0.471 123.275 122.820 -0.026 0.000 2.260 28 A HA 0.521 4.843 4.320 0.003 0.000 0.314 28 A C 0.718 178.293 177.584 -0.015 0.000 1.257 28 A CA -0.485 51.538 52.037 -0.025 0.000 0.871 28 A CB 0.806 19.792 19.000 -0.022 0.000 1.166 28 A HN 0.057 nan 8.150 nan 0.000 0.522 29 D N 1.026 121.418 120.400 -0.013 0.000 2.144 29 D HA -0.048 4.595 4.640 0.003 0.000 0.200 29 D C 0.135 176.437 176.300 0.003 0.000 0.978 29 D CA 1.500 55.498 54.000 -0.004 0.000 0.833 29 D CB 0.324 41.124 40.800 0.000 0.000 0.961 29 D HN 0.621 nan 8.370 nan 0.000 0.470 30 D N -0.683 119.720 120.400 0.004 0.000 2.553 30 D HA 0.278 4.920 4.640 0.003 0.000 0.249 30 D C -0.451 175.854 176.300 0.010 0.000 1.062 30 D CA -0.309 53.698 54.000 0.013 0.000 1.085 30 D CB 1.803 42.617 40.800 0.024 0.000 1.350 30 D HN -0.249 nan 8.370 nan 0.000 0.575 31 T N 0.492 115.056 114.554 0.017 0.000 2.767 31 T HA 0.438 4.790 4.350 0.003 0.000 0.284 31 T C -0.584 174.128 174.700 0.020 0.000 0.973 31 T CA -0.479 61.629 62.100 0.014 0.000 0.996 31 T CB 1.203 70.081 68.868 0.016 0.000 0.927 31 T HN 0.098 nan 8.240 nan 0.000 0.456 32 V N 6.081 126.001 119.914 0.010 0.000 2.638 32 V HA 0.681 4.803 4.120 0.003 0.000 0.306 32 V C -1.401 174.694 176.094 0.000 0.000 1.052 32 V CA -0.776 61.531 62.300 0.012 0.000 0.885 32 V CB 1.301 33.129 31.823 0.009 0.000 0.999 32 V HN 0.780 nan 8.190 nan 0.000 0.424 33 L N 5.311 126.533 121.223 -0.002 0.000 2.319 33 L HA 0.632 4.974 4.340 0.003 0.000 0.267 33 L C 0.314 177.173 176.870 -0.020 0.000 1.011 33 L CA -0.865 53.966 54.840 -0.015 0.000 0.818 33 L CB 2.008 44.051 42.059 -0.025 0.000 1.316 33 L HN 0.803 nan 8.230 nan 0.000 0.432 34 E N 0.812 120.998 120.200 -0.023 0.000 2.422 34 E HA 0.032 4.384 4.350 0.003 0.000 0.260 34 E C -0.704 175.874 176.600 -0.037 0.000 1.108 34 E CA -0.737 55.648 56.400 -0.026 0.000 0.943 34 E CB 0.537 30.223 29.700 -0.023 0.000 0.961 34 E HN 0.320 nan 8.360 nan 0.000 0.443 35 E N 1.542 121.719 120.200 -0.039 0.000 2.765 35 E HA -0.068 4.284 4.350 0.003 0.000 0.256 35 E C 0.087 176.652 176.600 -0.059 0.000 0.935 35 E CA 1.002 57.371 56.400 -0.052 0.000 0.954 35 E CB -0.002 29.670 29.700 -0.047 0.000 0.908 35 E HN 0.544 nan 8.360 nan 0.000 0.500 36 M N -0.480 119.073 119.600 -0.079 0.000 2.895 36 M HA 0.318 4.800 4.480 0.003 0.000 0.271 36 M C -0.826 175.401 176.300 -0.123 0.000 1.174 36 M CA -0.878 54.369 55.300 -0.089 0.000 0.816 36 M CB 1.848 34.393 32.600 -0.092 0.000 1.647 36 M HN 0.095 nan 8.290 nan 0.000 0.506 37 S N 1.310 116.942 115.700 -0.113 0.000 2.457 37 S HA 0.783 5.255 4.470 0.003 0.000 0.289 37 S C -1.043 173.440 174.600 -0.196 0.000 1.163 37 S CA -0.607 57.520 58.200 -0.122 0.000 1.078 37 S CB 0.259 63.423 63.200 -0.060 0.000 0.987 37 S HN 0.597 nan 8.310 nan 0.000 0.482 38 L N 5.855 126.881 121.223 -0.328 0.000 2.354 38 L HA 0.641 4.983 4.340 0.003 0.000 0.264 38 L C -1.957 174.802 176.870 -0.184 0.000 1.008 38 L CA -2.177 52.403 54.840 -0.432 0.000 0.819 38 L CB 2.360 43.813 42.059 -1.010 0.000 1.339 38 L HN 0.544 nan 8.230 nan 0.000 0.420 39 P HA 0.434 nan 4.420 nan 0.000 0.276 39 P C -0.120 177.312 177.300 0.220 0.000 1.252 39 P CA 0.152 63.303 63.100 0.085 0.000 0.802 39 P CB 1.421 33.148 31.700 0.045 0.000 1.035 40 G N -0.001 108.929 108.800 0.217 0.000 2.757 40 G HA2 -0.149 3.813 3.960 0.003 0.000 0.638 40 G HA3 -0.149 3.813 3.960 0.003 0.000 0.638 40 G C -0.746 174.320 174.900 0.278 0.000 1.344 40 G CA -0.548 44.685 45.100 0.222 0.000 0.855 40 G HN 0.848 nan 8.290 nan 0.000 0.537 41 R N -0.294 120.289 120.500 0.138 0.000 2.528 41 R HA 0.649 4.991 4.340 0.003 0.000 0.271 41 R C 0.329 176.592 176.300 -0.063 0.000 1.056 41 R CA -0.399 55.702 56.100 0.000 0.000 1.117 41 R CB 0.536 30.769 30.300 -0.112 0.000 1.085 41 R HN 0.876 nan 8.270 nan 0.000 0.530 42 W N 1.326 122.444 121.300 -0.302 0.000 2.975 42 W HA 0.528 5.190 4.660 0.003 0.000 0.342 42 W C -1.550 174.807 176.519 -0.270 0.000 1.168 42 W CA -1.117 55.920 57.345 -0.513 0.000 1.141 42 W CB 0.629 29.471 29.460 -1.030 0.000 1.445 42 W HN 0.364 nan 8.180 nan 0.000 0.560 43 K N 2.103 122.513 120.400 0.016 0.000 2.371 43 K HA 0.441 4.763 4.320 0.003 0.000 0.251 43 K C -2.506 174.224 176.600 0.215 0.000 0.934 43 K CA -1.737 54.537 56.287 -0.021 0.000 0.798 43 K CB 2.832 35.309 32.500 -0.038 0.000 1.204 43 K HN 0.038 nan 8.250 nan 0.000 0.427 44 P HA 0.157 nan 4.420 nan 0.000 0.278 44 P C -1.271 176.106 177.300 0.128 0.000 1.238 44 P CA -0.301 62.947 63.100 0.248 0.000 0.794 44 P CB 1.138 32.972 31.700 0.223 0.000 0.955 45 K N 1.790 122.260 120.400 0.117 0.000 2.556 45 K HA 0.599 4.921 4.320 0.003 0.000 0.274 45 K C -1.539 175.121 176.600 0.101 0.000 0.966 45 K CA -0.955 55.387 56.287 0.092 0.000 0.865 45 K CB 1.831 34.383 32.500 0.087 0.000 1.444 45 K HN 0.281 nan 8.250 nan 0.000 0.433 46 M N 4.672 124.343 119.600 0.117 0.000 2.243 46 M HA 0.488 4.970 4.480 0.003 0.000 0.324 46 M C -1.183 175.286 176.300 0.282 0.000 1.031 46 M CA -0.745 54.664 55.300 0.183 0.000 0.949 46 M CB 1.230 33.905 32.600 0.126 0.000 1.615 46 M HN 0.505 nan 8.290 nan 0.000 0.430 47 I N 1.227 121.951 120.570 0.257 0.000 2.569 47 I HA 1.009 5.181 4.170 0.003 0.000 0.296 47 I C -0.166 175.876 176.117 -0.124 0.000 1.028 47 I CA -0.840 60.534 61.300 0.124 0.000 1.082 47 I CB 2.039 40.057 38.000 0.031 0.000 1.264 47 I HN 0.693 nan 8.210 nan 0.000 0.429 48 G N 2.600 111.028 108.800 -0.619 0.000 2.482 48 G HA2 0.780 4.742 3.960 0.003 0.000 0.317 48 G HA3 0.780 4.742 3.960 0.003 0.000 0.317 48 G C -0.650 173.875 174.900 -0.626 0.000 1.241 48 G CA -0.568 43.719 45.100 -1.355 0.000 0.967 48 G HN 1.094 nan 8.290 nan 0.000 0.482 49 G N -0.200 108.325 108.800 -0.458 0.000 2.871 49 G HA2 0.476 4.438 3.960 0.003 0.000 0.282 49 G HA3 0.476 4.438 3.960 0.003 0.000 0.282 49 G C -1.085 173.708 174.900 -0.179 0.000 1.212 49 G CA -0.863 44.090 45.100 -0.243 0.000 0.812 49 G HN 0.627 nan 8.290 nan 0.000 0.547 50 I N 1.589 122.093 120.570 -0.109 0.000 2.618 50 I HA 0.378 4.550 4.170 0.003 0.000 0.284 50 I C 1.475 177.557 176.117 -0.060 0.000 1.146 50 I CA 2.136 63.394 61.300 -0.071 0.000 1.425 50 I CB 0.872 38.842 38.000 -0.050 0.000 1.383 50 I HN 1.268 nan 8.210 nan 0.000 0.562 51 G N 3.159 111.936 108.800 -0.038 0.000 2.258 51 G HA2 0.094 4.056 3.960 0.003 0.000 0.233 51 G HA3 0.094 4.056 3.960 0.003 0.000 0.233 51 G C 0.566 175.468 174.900 0.004 0.000 1.006 51 G CA -0.259 44.832 45.100 -0.015 0.000 0.620 51 G HN 1.636 nan 8.290 nan 0.000 0.511 52 G N -1.264 107.520 108.800 -0.027 0.000 2.280 52 G HA2 0.434 4.396 3.960 0.003 0.000 0.277 52 G HA3 0.434 4.396 3.960 0.003 0.000 0.277 52 G C -0.647 174.225 174.900 -0.047 0.000 1.288 52 G CA -0.134 44.998 45.100 0.053 0.000 1.075 52 G HN 1.065 nan 8.290 nan 0.000 0.480 53 F N 0.731 120.683 119.950 0.004 0.000 2.483 53 F HA 0.837 5.364 4.527 0.000 0.000 0.329 53 F C 1.026 176.830 175.800 0.005 0.000 1.064 53 F CA -0.499 57.504 58.000 0.005 0.000 0.986 53 F CB 1.766 40.770 39.000 0.007 0.000 1.218 53 F HN 0.634 nan 8.300 nan 0.000 0.484 54 I N -0.835 119.851 120.570 0.192 0.000 2.828 54 I HA 0.547 4.719 4.170 0.003 0.000 0.302 54 I C -1.148 175.038 176.117 0.115 0.000 1.101 54 I CA -1.156 60.212 61.300 0.112 0.000 1.031 54 I CB 2.255 40.286 38.000 0.052 0.000 1.231 54 I HN 0.468 nan 8.210 nan 0.000 0.427 55 K N 4.448 124.896 120.400 0.080 0.000 2.201 55 K HA 0.676 4.998 4.320 0.003 0.000 0.278 55 K C -0.836 175.791 176.600 0.044 0.000 1.027 55 K CA -0.543 55.786 56.287 0.071 0.000 0.909 55 K CB 1.519 34.053 32.500 0.058 0.000 1.062 55 K HN 0.698 nan 8.250 nan 0.000 0.465 56 V N 0.750 120.695 119.914 0.051 0.000 3.141 56 V HA 0.637 4.759 4.120 0.003 0.000 0.312 56 V C -0.955 175.154 176.094 0.025 0.000 1.157 56 V CA -1.276 61.039 62.300 0.024 0.000 1.041 56 V CB 1.773 33.620 31.823 0.041 0.000 1.071 56 V HN 0.780 nan 8.190 nan 0.000 0.441 57 R N 1.365 121.849 120.500 -0.027 0.000 2.338 57 R HA 0.480 4.822 4.340 0.003 0.000 0.317 57 R C -0.698 175.630 176.300 0.047 0.000 0.968 57 R CA -0.448 55.618 56.100 -0.058 0.000 0.849 57 R CB 1.808 31.811 30.300 -0.496 0.000 1.128 57 R HN 0.887 nan 8.270 nan 0.000 0.448 58 Q N 3.471 123.316 119.800 0.074 0.000 2.303 58 Q HA 0.208 4.550 4.340 0.003 0.000 0.257 58 Q C -1.445 174.547 176.000 -0.014 0.000 0.941 58 Q CA -0.392 55.457 55.803 0.077 0.000 0.931 58 Q CB 0.740 29.524 28.738 0.077 0.000 1.215 58 Q HN 0.512 nan 8.270 nan 0.000 0.437 59 Y N 2.265 122.638 120.300 0.122 0.000 2.377 59 Y HA 0.345 4.897 4.550 0.003 0.000 0.339 59 Y C -0.139 175.807 175.900 0.076 0.000 1.011 59 Y CA -0.721 57.449 58.100 0.117 0.000 1.093 59 Y CB 1.636 40.151 38.460 0.091 0.000 1.201 59 Y HN 0.594 nan 8.280 nan 0.000 0.455 60 D N 1.500 122.019 120.400 0.199 0.000 2.326 60 D HA 0.220 4.862 4.640 0.003 0.000 0.248 60 D C -0.381 175.988 176.300 0.114 0.000 1.001 60 D CA -0.539 53.537 54.000 0.125 0.000 0.961 60 D CB 1.491 42.339 40.800 0.079 0.000 1.183 60 D HN 0.471 nan 8.370 nan 0.000 0.502 61 Q N -0.254 119.593 119.800 0.079 0.000 2.453 61 Q HA -0.148 4.194 4.340 0.003 0.000 0.294 61 Q C -0.914 175.123 176.000 0.062 0.000 1.295 61 Q CA 0.490 56.330 55.803 0.062 0.000 0.853 61 Q CB -0.942 27.829 28.738 0.055 0.000 1.193 61 Q HN 0.335 nan 8.270 nan 0.000 0.461 62 I N 0.695 121.302 120.570 0.063 0.000 2.385 62 I HA 0.281 4.453 4.170 0.003 0.000 0.294 62 I C 0.404 176.537 176.117 0.027 0.000 0.988 62 I CA -0.971 60.355 61.300 0.042 0.000 1.265 62 I CB 1.021 39.043 38.000 0.037 0.000 1.388 62 I HN 0.200 nan 8.210 nan 0.000 0.480 63 L N 8.285 129.517 121.223 0.016 0.000 2.292 63 L HA 0.564 4.906 4.340 0.003 0.000 0.284 63 L C -0.571 176.303 176.870 0.007 0.000 1.065 63 L CA 0.331 55.179 54.840 0.014 0.000 0.806 63 L CB 0.482 42.548 42.059 0.012 0.000 1.175 63 L HN 0.385 nan 8.230 nan 0.000 0.431 64 I N 4.018 124.596 120.570 0.013 0.000 2.686 64 I HA 0.374 4.546 4.170 0.003 0.000 0.295 64 I C -0.746 175.385 176.117 0.022 0.000 1.114 64 I CA -0.691 60.616 61.300 0.011 0.000 1.038 64 I CB 2.344 40.350 38.000 0.009 0.000 1.238 64 I HN 0.567 nan 8.210 nan 0.000 0.420 65 E N 6.044 126.258 120.200 0.022 0.000 2.145 65 E HA 0.541 4.893 4.350 0.003 0.000 0.270 65 E C -1.119 175.507 176.600 0.044 0.000 0.906 65 E CA -0.491 55.931 56.400 0.037 0.000 0.761 65 E CB 2.390 32.106 29.700 0.027 0.000 1.116 65 E HN 0.378 nan 8.360 nan 0.000 0.408 66 I N 2.534 123.145 120.570 0.068 0.000 2.354 66 I HA 0.147 4.319 4.170 0.003 0.000 0.286 66 I C -0.051 176.126 176.117 0.101 0.000 1.007 66 I CA -0.759 60.572 61.300 0.052 0.000 1.167 66 I CB 1.152 39.161 38.000 0.015 0.000 1.320 66 I HN 0.734 nan 8.210 nan 0.000 0.458 67 C N 5.178 124.530 119.300 0.086 0.000 4.268 67 C HA -0.165 4.297 4.460 0.003 0.000 0.299 67 C C 1.614 176.743 174.990 0.231 0.000 1.429 67 C CA 0.659 59.752 59.018 0.124 0.000 2.018 67 C CB -2.543 25.250 27.740 0.087 0.000 1.277 67 C HN 1.304 nan 8.230 nan 0.000 0.767 68 G N -1.390 107.495 108.800 0.141 0.000 2.199 68 G HA2 -0.239 3.723 3.960 0.003 0.000 0.254 68 G HA3 -0.239 3.723 3.960 0.003 0.000 0.254 68 G C -0.336 174.559 174.900 -0.009 0.000 0.982 68 G CA 0.624 45.757 45.100 0.054 0.000 0.632 68 G HN 0.878 nan 8.290 nan 0.000 0.529 69 H N 1.080 120.151 119.070 0.002 0.000 2.552 69 H HA 0.570 5.128 4.556 0.004 0.000 0.311 69 H C 0.446 175.775 175.328 0.002 0.000 1.071 69 H CA -0.265 55.784 56.048 0.002 0.000 1.307 69 H CB 0.930 30.694 29.762 0.003 0.000 1.416 69 H HN 0.245 nan 8.280 nan 0.000 0.464 70 K N 2.081 122.529 120.400 0.079 0.000 2.249 70 K HA 0.674 4.996 4.320 0.003 0.000 0.280 70 K C -0.446 176.189 176.600 0.058 0.000 1.033 70 K CA -0.503 55.815 56.287 0.052 0.000 0.946 70 K CB 1.153 33.666 32.500 0.022 0.000 1.005 70 K HN 0.671 nan 8.250 nan 0.000 0.469 71 A N 2.975 125.822 122.820 0.045 0.000 2.549 71 A HA 0.670 4.992 4.320 0.003 0.000 0.297 71 A C -1.445 176.157 177.584 0.029 0.000 1.061 71 A CA -0.782 51.278 52.037 0.038 0.000 0.690 71 A CB 0.870 19.893 19.000 0.038 0.000 1.287 71 A HN 0.522 nan 8.150 nan 0.000 0.402 72 I N 0.610 121.197 120.570 0.028 0.000 2.569 72 I HA 0.834 5.006 4.170 0.003 0.000 0.296 72 I C 0.656 176.791 176.117 0.030 0.000 1.028 72 I CA 0.264 61.581 61.300 0.028 0.000 1.082 72 I CB 2.172 40.189 38.000 0.027 0.000 1.264 72 I HN 1.170 nan 8.210 nan 0.000 0.429 73 G N 2.295 111.117 108.800 0.035 0.000 2.342 73 G HA2 0.382 4.344 3.960 0.003 0.000 0.297 73 G HA3 0.382 4.344 3.960 0.003 0.000 0.297 73 G C -1.374 173.558 174.900 0.053 0.000 1.313 73 G CA -0.700 44.424 45.100 0.039 0.000 0.830 73 G HN 0.416 nan 8.290 nan 0.000 0.506 74 T N 0.144 114.732 114.554 0.057 0.000 2.884 74 T HA 0.509 4.861 4.350 0.003 0.000 0.298 74 T C -0.130 174.618 174.700 0.079 0.000 0.998 74 T CA 0.071 62.218 62.100 0.078 0.000 1.124 74 T CB 1.250 70.159 68.868 0.069 0.000 0.931 74 T HN 0.616 nan 8.240 nan 0.000 0.531 75 V N 4.935 124.918 119.914 0.114 0.000 2.531 75 V HA 0.434 4.556 4.120 0.003 0.000 0.301 75 V C -0.260 175.926 176.094 0.154 0.000 1.034 75 V CA -0.877 61.483 62.300 0.099 0.000 0.865 75 V CB 1.674 33.534 31.823 0.062 0.000 0.995 75 V HN 0.701 nan 8.190 nan 0.000 0.424 76 L N 4.890 126.178 121.223 0.107 0.000 2.325 76 L HA 0.729 5.071 4.340 0.003 0.000 0.279 76 L C -0.663 176.261 176.870 0.089 0.000 1.054 76 L CA -0.820 54.089 54.840 0.115 0.000 0.804 76 L CB 1.832 43.934 42.059 0.073 0.000 1.200 76 L HN 0.330 nan 8.230 nan 0.000 0.436 77 V N 1.630 121.604 119.914 0.101 0.000 2.531 77 V HA 0.927 5.049 4.120 0.003 0.000 0.301 77 V C 0.270 176.362 176.094 -0.002 0.000 1.034 77 V CA -0.257 62.066 62.300 0.039 0.000 0.865 77 V CB 1.394 33.244 31.823 0.044 0.000 0.995 77 V HN 1.009 nan 8.190 nan 0.000 0.424 78 G N 4.672 113.463 108.800 -0.015 0.000 2.428 78 G HA2 0.474 4.436 3.960 0.003 0.000 0.304 78 G HA3 0.474 4.436 3.960 0.003 0.000 0.304 78 G C -3.036 171.853 174.900 -0.018 0.000 1.303 78 G CA -0.529 44.558 45.100 -0.022 0.000 0.825 78 G HN 0.389 nan 8.290 nan 0.000 0.484 79 P HA 0.139 nan 4.420 nan 0.000 0.238 79 P C 0.323 177.618 177.300 -0.007 0.000 1.714 79 P CA 0.414 63.508 63.100 -0.009 0.000 0.908 79 P CB -0.382 31.316 31.700 -0.004 0.000 1.893 80 T N 2.004 116.553 114.554 -0.009 0.000 2.897 80 T HA 0.227 4.579 4.350 0.003 0.000 0.294 80 T C -0.817 173.876 174.700 -0.012 0.000 1.004 80 T CA -1.763 60.331 62.100 -0.011 0.000 1.106 80 T CB 0.606 69.467 68.868 -0.011 0.000 0.949 80 T HN 0.092 nan 8.240 nan 0.000 0.520 81 P HA 0.089 nan 4.420 nan 0.000 0.223 81 P C 0.221 177.514 177.300 -0.012 0.000 1.151 81 P CA 0.470 63.563 63.100 -0.011 0.000 0.787 81 P CB 0.264 31.957 31.700 -0.012 0.000 0.788 82 V N -0.177 119.729 119.914 -0.013 0.000 3.120 82 V HA 0.342 4.464 4.120 0.003 0.000 0.303 82 V C -1.383 174.703 176.094 -0.013 0.000 1.238 82 V CA -1.114 61.178 62.300 -0.013 0.000 1.008 82 V CB 2.253 34.068 31.823 -0.012 0.000 1.064 82 V HN -0.165 nan 8.190 nan 0.000 0.434 83 N N 4.553 123.246 118.700 -0.013 0.000 2.497 83 N HA 0.436 5.178 4.740 0.003 0.000 0.268 83 N C -0.730 174.773 175.510 -0.012 0.000 1.171 83 N CA 0.342 53.385 53.050 -0.013 0.000 0.948 83 N CB 0.930 39.409 38.487 -0.013 0.000 1.069 83 N HN 0.585 nan 8.380 nan 0.000 0.460 84 I N 3.047 123.610 120.570 -0.011 0.000 2.436 84 I HA 0.290 4.462 4.170 0.003 0.000 0.289 84 I C -0.324 175.788 176.117 -0.009 0.000 1.010 84 I CA -0.749 60.544 61.300 -0.012 0.000 1.098 84 I CB 1.731 39.722 38.000 -0.014 0.000 1.266 84 I HN 0.149 nan 8.210 nan 0.000 0.434 85 I N 5.516 126.080 120.570 -0.010 0.000 2.307 85 I HA 0.365 4.537 4.170 0.003 0.000 0.289 85 I C 0.830 176.941 176.117 -0.010 0.000 1.021 85 I CA 0.019 61.314 61.300 -0.008 0.000 1.224 85 I CB 0.613 38.606 38.000 -0.011 0.000 1.376 85 I HN 0.616 nan 8.210 nan 0.000 0.470 86 G N 5.697 114.494 108.800 -0.005 0.000 2.557 86 G HA2 0.378 4.340 3.960 0.003 0.000 0.302 86 G HA3 0.378 4.340 3.960 0.003 0.000 0.302 86 G C 0.928 175.825 174.900 -0.005 0.000 1.311 86 G CA -0.521 44.575 45.100 -0.006 0.000 1.030 86 G HN 0.561 nan 8.290 nan 0.000 0.509 87 R N 0.166 120.663 120.500 -0.004 0.000 2.139 87 R HA -0.158 4.184 4.340 0.003 0.000 0.243 87 R C 2.381 178.682 176.300 0.002 0.000 1.145 87 R CA 1.566 57.664 56.100 -0.002 0.000 0.976 87 R CB -0.233 30.066 30.300 -0.002 0.000 0.866 87 R HN 0.718 nan 8.270 nan 0.000 0.449 88 N N 1.169 119.873 118.700 0.007 0.000 2.272 88 N HA -0.192 4.550 4.740 0.003 0.000 0.185 88 N C 1.479 176.996 175.510 0.012 0.000 1.014 88 N CA 1.444 54.502 53.050 0.012 0.000 0.870 88 N CB -0.168 38.330 38.487 0.019 0.000 0.975 88 N HN 0.319 nan 8.380 nan 0.000 0.433 89 L N -0.358 120.870 121.223 0.008 0.000 2.537 89 L HA 0.238 4.580 4.340 0.003 0.000 0.224 89 L C 2.368 179.237 176.870 -0.001 0.000 1.065 89 L CA -0.050 54.795 54.840 0.008 0.000 0.860 89 L CB -0.056 42.008 42.059 0.009 0.000 1.086 89 L HN -0.026 nan 8.230 nan 0.000 0.482 90 L N 0.289 121.507 121.223 -0.008 0.000 2.083 90 L HA -0.192 4.150 4.340 0.003 0.000 0.209 90 L C 2.807 179.668 176.870 -0.016 0.000 1.083 90 L CA 1.995 56.823 54.840 -0.019 0.000 0.752 90 L CB -0.938 41.110 42.059 -0.019 0.000 0.899 90 L HN 0.455 nan 8.230 nan 0.000 0.433 91 T N -3.711 110.839 114.554 -0.006 0.000 2.788 91 T HA -0.194 4.158 4.350 0.003 0.000 0.268 91 T C 1.822 176.524 174.700 0.003 0.000 1.044 91 T CA 0.731 62.830 62.100 -0.002 0.000 1.139 91 T CB -0.228 68.642 68.868 0.004 0.000 0.867 91 T HN 0.230 nan 8.240 nan 0.000 0.454 92 Q N 1.424 121.229 119.800 0.008 0.000 2.226 92 Q HA 0.083 4.425 4.340 0.003 0.000 0.204 92 Q C 2.389 178.404 176.000 0.025 0.000 0.975 92 Q CA 1.115 56.928 55.803 0.018 0.000 0.866 92 Q CB -0.525 28.227 28.738 0.023 0.000 0.915 92 Q HN 0.912 nan 8.270 nan 0.000 0.440 93 I N -4.313 116.259 120.570 0.004 0.000 3.883 93 I HA 0.372 4.544 4.170 0.003 0.000 0.326 93 I C 0.807 176.903 176.117 -0.035 0.000 1.283 93 I CA 0.532 61.825 61.300 -0.012 0.000 1.161 93 I CB -0.064 37.873 38.000 -0.105 0.000 1.012 93 I HN 0.107 nan 8.210 nan 0.000 0.421 94 G N 1.628 110.419 108.800 -0.015 0.000 2.176 94 G HA2 -0.307 3.655 3.960 0.003 0.000 0.252 94 G HA3 -0.307 3.655 3.960 0.003 0.000 0.252 94 G C 0.218 175.099 174.900 -0.032 0.000 1.024 94 G CA 0.107 45.200 45.100 -0.013 0.000 0.755 94 G HN 0.609 nan 8.290 nan 0.000 0.507 95 C N 1.936 121.210 119.300 -0.043 0.000 2.585 95 C HA 0.794 5.256 4.460 0.003 0.000 0.406 95 C C 1.179 176.155 174.990 -0.023 0.000 1.312 95 C CA 0.808 59.799 59.018 -0.045 0.000 1.924 95 C CB -0.398 27.311 27.740 -0.053 0.000 2.578 95 C HN 1.130 nan 8.230 nan 0.000 0.580 96 T N 4.389 118.933 114.554 -0.017 0.000 2.901 96 T HA 0.685 5.037 4.350 0.003 0.000 0.293 96 T C -1.064 173.641 174.700 0.009 0.000 1.084 96 T CA -0.871 61.226 62.100 -0.003 0.000 1.008 96 T CB 1.146 70.011 68.868 -0.006 0.000 1.170 96 T HN 0.380 nan 8.240 nan 0.000 0.509 97 L N 2.376 123.619 121.223 0.032 0.000 2.295 97 L HA 0.609 4.951 4.340 0.003 0.000 0.285 97 L C -0.334 176.599 176.870 0.106 0.000 1.035 97 L CA -0.279 54.605 54.840 0.073 0.000 0.806 97 L CB 0.967 43.088 42.059 0.103 0.000 1.214 97 L HN 0.751 nan 8.230 nan 0.000 0.426 98 N N 3.145 121.921 118.700 0.128 0.000 2.249 98 N HA 0.818 5.560 4.740 0.003 0.000 0.296 98 N C -1.111 174.531 175.510 0.219 0.000 1.051 98 N CA -0.523 52.578 53.050 0.085 0.000 0.815 98 N CB 2.266 40.760 38.487 0.012 0.000 1.487 98 N HN 0.422 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.930 119.950 -0.034 0.000 2.286 99 F HA 0.000 4.530 4.527 0.004 0.000 0.279 99 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 99 F CB 0.000 38.972 39.000 -0.046 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574