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 3ekw_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPI VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIVGI DATA SEQUENCE GGFVKVRQYD QIPIEICGHK AIGTVLVGPT PANIIGRNLL 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 0.000 177.307 177.300 0.012 0.000 1.155 1 P CA 0.000 63.119 63.100 0.031 0.000 0.800 1 P CB 0.000 31.722 31.700 0.036 0.000 0.726 2 Q N 0.670 120.480 119.800 0.018 0.000 2.307 2 Q HA 0.671 5.022 4.340 0.019 0.000 0.262 2 Q C -0.996 175.013 176.000 0.016 0.000 0.961 2 Q CA -0.656 55.155 55.803 0.013 0.000 0.882 2 Q CB 0.928 29.679 28.738 0.022 0.000 1.264 2 Q HN 0.381 nan 8.270 nan 0.000 0.446 3 I N 4.126 124.697 120.570 0.001 0.000 2.382 3 I HA 0.257 4.439 4.170 0.019 0.000 0.286 3 I C 0.477 176.580 176.117 -0.024 0.000 1.002 3 I CA -0.752 60.547 61.300 -0.001 0.000 1.135 3 I CB 1.727 39.721 38.000 -0.011 0.000 1.288 3 I HN 0.713 nan 8.210 nan 0.000 0.448 4 T N 3.533 118.081 114.554 -0.011 0.000 2.788 4 T HA 0.472 4.833 4.350 0.019 0.000 0.280 4 T C 0.457 175.054 174.700 -0.172 0.000 0.984 4 T CA -0.504 61.533 62.100 -0.104 0.000 0.972 4 T CB 1.326 70.193 68.868 -0.001 0.000 1.039 4 T HN 0.499 nan 8.240 nan 0.000 0.530 5 L N -0.561 120.418 121.223 -0.407 0.000 3.168 5 L HA 0.335 4.686 4.340 0.019 0.000 0.277 5 L C 1.175 177.863 176.870 -0.303 0.000 1.245 5 L CA -0.583 54.068 54.840 -0.315 0.000 1.035 5 L CB -0.162 41.714 42.059 -0.306 0.000 1.399 5 L HN 0.767 nan 8.230 nan 0.000 0.580 6 W N 1.861 123.155 121.300 -0.010 0.000 2.374 6 W HA -0.121 4.550 4.660 0.020 0.000 0.288 6 W C 1.280 177.793 176.519 -0.011 0.000 1.218 6 W CA 0.437 57.776 57.345 -0.010 0.000 1.245 6 W CB 0.055 29.511 29.460 -0.007 0.000 1.126 6 W HN 0.125 nan 8.180 nan 0.000 0.545 7 K N -0.264 120.248 120.400 0.185 0.000 2.378 7 K HA 0.563 4.894 4.320 0.019 0.000 0.244 7 K C -0.379 176.244 176.600 0.039 0.000 1.039 7 K CA -1.114 55.233 56.287 0.100 0.000 0.863 7 K CB 0.906 33.464 32.500 0.095 0.000 1.326 7 K HN -0.283 nan 8.250 nan 0.000 0.460 8 R N 1.488 122.002 120.500 0.023 0.000 2.538 8 R HA 0.044 4.395 4.340 0.019 0.000 0.282 8 R C -1.885 174.416 176.300 0.001 0.000 1.009 8 R CA -1.071 55.031 56.100 0.002 0.000 1.063 8 R CB -0.124 30.177 30.300 0.002 0.000 0.945 8 R HN 0.472 nan 8.270 nan 0.000 0.414 9 P HA 0.058 nan 4.420 nan 0.000 0.244 9 P C -0.585 176.710 177.300 -0.008 0.000 1.769 9 P CA 0.351 63.443 63.100 -0.012 0.000 1.102 9 P CB -0.031 31.652 31.700 -0.029 0.000 1.937 10 I N 3.093 123.663 120.570 0.000 0.000 2.353 10 I HA 0.292 4.473 4.170 0.019 0.000 0.293 10 I C 0.815 176.935 176.117 0.004 0.000 0.992 10 I CA -0.844 60.457 61.300 0.001 0.000 1.268 10 I CB 1.837 39.838 38.000 0.003 0.000 1.387 10 I HN 0.081 nan 8.210 nan 0.000 0.478 11 V N 1.482 121.398 119.914 0.002 0.000 3.102 11 V HA 0.589 4.720 4.120 0.019 0.000 0.312 11 V C -0.078 176.020 176.094 0.007 0.000 1.135 11 V CA -0.659 61.645 62.300 0.007 0.000 1.022 11 V CB 1.706 33.533 31.823 0.007 0.000 1.056 11 V HN 0.628 nan 8.190 nan 0.000 0.436 12 T N 4.157 118.718 114.554 0.012 0.000 2.851 12 T HA 0.611 4.972 4.350 0.019 0.000 0.298 12 T C 0.039 174.746 174.700 0.012 0.000 0.977 12 T CA 0.308 62.414 62.100 0.010 0.000 1.126 12 T CB 0.190 69.065 68.868 0.012 0.000 0.916 12 T HN 0.945 nan 8.240 nan 0.000 0.529 13 I N -1.552 119.021 120.570 0.006 0.000 2.785 13 I HA 0.953 5.134 4.170 0.019 0.000 0.302 13 I C -0.212 175.906 176.117 0.001 0.000 1.069 13 I CA -1.611 59.693 61.300 0.006 0.000 1.045 13 I CB 1.920 39.921 38.000 0.001 0.000 1.236 13 I HN 0.567 nan 8.210 nan 0.000 0.429 14 R N 5.071 125.572 120.500 0.002 0.000 2.513 14 R HA 0.835 5.187 4.340 0.019 0.000 0.301 14 R C -1.504 174.791 176.300 -0.008 0.000 0.968 14 R CA -0.602 55.495 56.100 -0.003 0.000 0.872 14 R CB 1.606 31.906 30.300 -0.000 0.000 1.177 14 R HN 0.797 nan 8.270 nan 0.000 0.444 15 I N 1.990 122.550 120.570 -0.016 0.000 2.548 15 I HA 0.597 4.778 4.170 0.019 0.000 0.287 15 I C 0.805 176.904 176.117 -0.030 0.000 1.103 15 I CA 0.654 61.940 61.300 -0.024 0.000 1.049 15 I CB 1.300 39.279 38.000 -0.033 0.000 1.232 15 I HN 1.241 nan 8.210 nan 0.000 0.429 16 G N 5.567 114.351 108.800 -0.027 0.000 2.321 16 G HA2 -0.165 3.806 3.960 0.019 0.000 0.287 16 G HA3 -0.165 3.806 3.960 0.019 0.000 0.287 16 G C 1.115 176.002 174.900 -0.022 0.000 1.018 16 G CA 0.819 45.903 45.100 -0.027 0.000 0.855 16 G HN 2.149 nan 8.290 nan 0.000 0.507 17 G N -2.176 106.614 108.800 -0.016 0.000 2.184 17 G HA2 -0.289 3.682 3.960 0.019 0.000 0.264 17 G HA3 -0.289 3.682 3.960 0.019 0.000 0.264 17 G C 0.329 175.220 174.900 -0.015 0.000 0.975 17 G CA 0.879 45.971 45.100 -0.014 0.000 0.642 17 G HN 1.049 nan 8.290 nan 0.000 0.536 18 Q N 0.017 119.805 119.800 -0.020 0.000 2.279 18 Q HA 0.610 4.961 4.340 0.019 0.000 0.256 18 Q C 0.467 176.457 176.000 -0.017 0.000 0.937 18 Q CA 0.382 56.172 55.803 -0.021 0.000 0.933 18 Q CB 1.370 30.090 28.738 -0.030 0.000 1.189 18 Q HN 1.028 nan 8.270 nan 0.000 0.417 19 L N 2.565 123.780 121.223 -0.013 0.000 2.264 19 L HA 0.541 4.892 4.340 0.019 0.000 0.289 19 L C 0.006 176.870 176.870 -0.010 0.000 1.044 19 L CA -0.291 54.543 54.840 -0.009 0.000 0.807 19 L CB 0.139 42.194 42.059 -0.006 0.000 1.192 19 L HN 0.617 nan 8.230 nan 0.000 0.425 20 K N 1.531 121.926 120.400 -0.009 0.000 2.399 20 K HA 0.822 5.154 4.320 0.019 0.000 0.260 20 K C -1.144 175.453 176.600 -0.006 0.000 1.049 20 K CA -0.824 55.457 56.287 -0.010 0.000 0.890 20 K CB 2.503 34.993 32.500 -0.015 0.000 1.430 20 K HN 0.848 nan 8.250 nan 0.000 0.459 21 E N 0.104 120.300 120.200 -0.006 0.000 2.227 21 E HA 0.688 5.049 4.350 0.019 0.000 0.268 21 E C -1.366 175.230 176.600 -0.006 0.000 0.907 21 E CA -1.074 55.324 56.400 -0.004 0.000 0.786 21 E CB 2.155 31.853 29.700 -0.002 0.000 1.191 21 E HN 0.560 nan 8.360 nan 0.000 0.411 22 A N 2.279 125.096 122.820 -0.005 0.000 2.572 22 A HA 0.474 4.805 4.320 0.019 0.000 0.295 22 A C -1.509 176.070 177.584 -0.008 0.000 1.072 22 A CA -0.704 51.328 52.037 -0.008 0.000 0.691 22 A CB 1.279 20.274 19.000 -0.008 0.000 1.291 22 A HN 0.588 nan 8.150 nan 0.000 0.404 23 L N 2.350 123.566 121.223 -0.011 0.000 2.276 23 L HA 0.439 4.791 4.340 0.019 0.000 0.286 23 L C -0.940 175.920 176.870 -0.017 0.000 1.061 23 L CA -0.640 54.191 54.840 -0.014 0.000 0.807 23 L CB 0.613 42.662 42.059 -0.016 0.000 1.177 23 L HN 0.681 nan 8.230 nan 0.000 0.429 24 L N 5.032 126.243 121.223 -0.020 0.000 2.325 24 L HA 0.216 4.567 4.340 0.019 0.000 0.284 24 L C -0.446 176.408 176.870 -0.028 0.000 1.089 24 L CA -0.022 54.804 54.840 -0.024 0.000 0.836 24 L CB 0.513 42.555 42.059 -0.029 0.000 1.184 24 L HN 0.528 nan 8.230 nan 0.000 0.444 25 D N 1.827 122.212 120.400 -0.026 0.000 2.440 25 D HA 0.112 4.763 4.640 0.019 0.000 0.252 25 D C 1.135 177.420 176.300 -0.026 0.000 1.180 25 D CA -0.425 53.559 54.000 -0.028 0.000 0.894 25 D CB 1.493 42.278 40.800 -0.026 0.000 1.111 25 D HN 0.565 nan 8.370 nan 0.000 0.544 26 T N -0.164 114.373 114.554 -0.029 0.000 3.035 26 T HA 0.030 4.391 4.350 0.019 0.000 0.268 26 T C 1.637 176.323 174.700 -0.023 0.000 1.109 26 T CA 0.659 62.745 62.100 -0.024 0.000 1.119 26 T CB 0.041 68.895 68.868 -0.023 0.000 0.900 26 T HN 0.307 nan 8.240 nan 0.000 0.503 27 G N 0.510 109.293 108.800 -0.029 0.000 3.088 27 G HA2 0.527 4.499 3.960 0.019 0.000 0.212 27 G HA3 0.527 4.499 3.960 0.019 0.000 0.212 27 G C 0.321 175.203 174.900 -0.030 0.000 1.173 27 G CA -0.023 45.059 45.100 -0.030 0.000 0.779 27 G HN 0.806 nan 8.290 nan 0.000 0.540 28 A N 0.235 123.040 122.820 -0.025 0.000 2.287 28 A HA 0.556 4.888 4.320 0.019 0.000 0.317 28 A C 0.504 178.080 177.584 -0.014 0.000 1.220 28 A CA -0.499 51.525 52.037 -0.022 0.000 0.835 28 A CB 1.058 20.046 19.000 -0.020 0.000 1.180 28 A HN 0.023 nan 8.150 nan 0.000 0.500 29 D N 0.844 121.237 120.400 -0.012 0.000 2.144 29 D HA -0.032 4.620 4.640 0.019 0.000 0.200 29 D C -0.029 176.274 176.300 0.005 0.000 0.978 29 D CA 1.662 55.661 54.000 -0.002 0.000 0.833 29 D CB 0.255 41.057 40.800 0.003 0.000 0.961 29 D HN 0.595 nan 8.370 nan 0.000 0.470 30 D N -1.006 119.397 120.400 0.005 0.000 2.374 30 D HA 0.292 4.943 4.640 0.019 0.000 0.239 30 D C -0.430 175.875 176.300 0.010 0.000 0.991 30 D CA -0.336 53.673 54.000 0.014 0.000 0.960 30 D CB 1.608 42.422 40.800 0.023 0.000 1.284 30 D HN -0.271 nan 8.370 nan 0.000 0.512 31 T N 0.515 115.079 114.554 0.017 0.000 2.767 31 T HA 0.471 4.832 4.350 0.019 0.000 0.288 31 T C -0.252 174.459 174.700 0.018 0.000 0.963 31 T CA -0.450 61.658 62.100 0.013 0.000 1.019 31 T CB 0.810 69.687 68.868 0.015 0.000 0.923 31 T HN 0.010 nan 8.240 nan 0.000 0.468 32 V N 5.556 125.475 119.914 0.008 0.000 2.482 32 V HA 0.471 4.603 4.120 0.019 0.000 0.295 32 V C -0.394 175.699 176.094 -0.003 0.000 1.026 32 V CA -0.838 61.466 62.300 0.007 0.000 0.856 32 V CB 1.445 33.269 31.823 0.001 0.000 1.001 32 V HN 0.728 nan 8.190 nan 0.000 0.424 33 L N 3.149 124.369 121.223 -0.005 0.000 2.334 33 L HA 0.591 4.942 4.340 0.019 0.000 0.273 33 L C 0.483 177.338 176.870 -0.025 0.000 1.013 33 L CA -0.774 54.054 54.840 -0.019 0.000 0.816 33 L CB 2.132 44.172 42.059 -0.032 0.000 1.278 33 L HN 0.603 nan 8.230 nan 0.000 0.431 34 E N 0.777 120.961 120.200 -0.027 0.000 2.438 34 E HA 0.111 4.472 4.350 0.019 0.000 0.261 34 E C 0.241 176.815 176.600 -0.042 0.000 1.103 34 E CA 0.199 56.581 56.400 -0.030 0.000 0.959 34 E CB 0.371 30.055 29.700 -0.027 0.000 0.958 34 E HN 0.659 nan 8.360 nan 0.000 0.447 35 E N 2.988 123.161 120.200 -0.044 0.000 2.820 35 E HA 0.075 4.437 4.350 0.019 0.000 0.251 35 E C 0.002 176.563 176.600 -0.064 0.000 0.944 35 E CA 1.214 57.581 56.400 -0.056 0.000 0.955 35 E CB -0.589 29.082 29.700 -0.049 0.000 0.904 35 E HN 0.440 nan 8.360 nan 0.000 0.513 36 M N 0.286 119.832 119.600 -0.090 0.000 2.534 36 M HA 0.423 4.915 4.480 0.019 0.000 0.280 36 M C -0.798 175.417 176.300 -0.141 0.000 1.217 36 M CA -0.754 54.485 55.300 -0.101 0.000 0.893 36 M CB 2.000 34.537 32.600 -0.104 0.000 1.730 36 M HN 0.328 nan 8.290 nan 0.000 0.483 37 N N 1.876 120.507 118.700 -0.115 0.000 2.411 37 N HA 0.526 5.277 4.740 0.019 0.000 0.259 37 N C -1.665 173.732 175.510 -0.187 0.000 1.103 37 N CA -0.306 52.674 53.050 -0.116 0.000 0.954 37 N CB 0.794 39.251 38.487 -0.050 0.000 1.085 37 N HN 0.528 nan 8.380 nan 0.000 0.485 38 L N 4.268 125.283 121.223 -0.346 0.000 2.330 38 L HA 0.600 4.951 4.340 0.019 0.000 0.271 38 L C -1.948 174.822 176.870 -0.166 0.000 1.013 38 L CA -1.906 52.677 54.840 -0.428 0.000 0.816 38 L CB 1.863 43.331 42.059 -0.986 0.000 1.287 38 L HN 0.457 nan 8.230 nan 0.000 0.435 39 P HA 0.411 nan 4.420 nan 0.000 0.277 39 P C -0.057 177.366 177.300 0.206 0.000 1.240 39 P CA 0.166 63.315 63.100 0.082 0.000 0.798 39 P CB 1.376 33.102 31.700 0.044 0.000 0.979 40 G N -0.853 108.075 108.800 0.214 0.000 2.660 40 G HA2 0.238 4.209 3.960 0.019 0.000 0.247 40 G HA3 0.238 4.209 3.960 0.019 0.000 0.247 40 G C -0.395 174.666 174.900 0.269 0.000 1.328 40 G CA -0.216 45.008 45.100 0.208 0.000 0.884 40 G HN 0.726 nan 8.290 nan 0.000 0.531 41 K N -0.158 120.330 120.400 0.147 0.000 2.154 41 K HA 0.712 5.043 4.320 0.019 0.000 0.264 41 K C 0.364 176.959 176.600 -0.009 0.000 1.008 41 K CA 0.602 56.903 56.287 0.024 0.000 0.937 41 K CB 0.752 33.216 32.500 -0.060 0.000 1.002 41 K HN 1.881 nan 8.250 nan 0.000 0.469 42 W N 0.332 121.469 121.300 -0.272 0.000 3.031 42 W HA 0.677 5.346 4.660 0.015 0.000 0.337 42 W C -0.823 175.539 176.519 -0.261 0.000 1.187 42 W CA -1.048 56.006 57.345 -0.485 0.000 1.166 42 W CB 0.922 29.769 29.460 -1.021 0.000 1.437 42 W HN 0.796 nan 8.180 nan 0.000 0.551 43 K N 0.840 121.257 120.400 0.028 0.000 2.477 43 K HA 0.645 4.976 4.320 0.019 0.000 0.255 43 K C -3.033 173.714 176.600 0.245 0.000 0.952 43 K CA -1.971 54.294 56.287 -0.036 0.000 0.826 43 K CB 2.405 34.850 32.500 -0.092 0.000 1.331 43 K HN -0.070 nan 8.250 nan 0.000 0.437 44 P HA 0.094 nan 4.420 nan 0.000 0.271 44 P C -1.301 176.072 177.300 0.121 0.000 1.218 44 P CA -0.275 62.963 63.100 0.229 0.000 0.780 44 P CB 0.657 32.465 31.700 0.180 0.000 0.901 45 K N 2.150 122.618 120.400 0.112 0.000 2.469 45 K HA 0.532 4.863 4.320 0.019 0.000 0.254 45 K C -1.094 175.569 176.600 0.105 0.000 0.939 45 K CA -0.753 55.589 56.287 0.091 0.000 0.812 45 K CB 1.253 33.805 32.500 0.087 0.000 1.301 45 K HN 0.327 nan 8.250 nan 0.000 0.433 46 M N 5.535 125.207 119.600 0.120 0.000 2.180 46 M HA 0.398 4.889 4.480 0.019 0.000 0.350 46 M C -0.133 176.370 176.300 0.338 0.000 1.125 46 M CA -0.657 54.767 55.300 0.207 0.000 1.031 46 M CB 0.516 33.177 32.600 0.103 0.000 1.623 46 M HN 0.567 nan 8.290 nan 0.000 0.451 47 I N 0.579 121.331 120.570 0.303 0.000 2.846 47 I HA 0.821 5.002 4.170 0.019 0.000 0.307 47 I C -0.933 175.083 176.117 -0.168 0.000 1.053 47 I CA -1.169 60.207 61.300 0.128 0.000 1.050 47 I CB 2.308 40.332 38.000 0.041 0.000 1.239 47 I HN 0.379 nan 8.210 nan 0.000 0.439 48 V N 3.914 123.519 119.914 -0.515 0.000 2.459 48 V HA 0.889 5.020 4.120 0.019 0.000 0.295 48 V C 0.211 176.090 176.094 -0.359 0.000 1.029 48 V CA 0.267 62.081 62.300 -0.810 0.000 0.874 48 V CB 1.130 32.174 31.823 -1.297 0.000 0.985 48 V HN 1.084 nan 8.190 nan 0.000 0.438 49 G N 4.049 112.696 108.800 -0.256 0.000 3.075 49 G HA2 0.429 4.400 3.960 0.019 0.000 0.253 49 G HA3 0.429 4.400 3.960 0.019 0.000 0.253 49 G C 0.446 175.269 174.900 -0.129 0.000 1.353 49 G CA -0.267 44.743 45.100 -0.149 0.000 1.051 49 G HN 0.763 nan 8.290 nan 0.000 0.553 50 I N 0.371 120.891 120.570 -0.084 0.000 2.248 50 I HA -0.060 4.121 4.170 0.019 0.000 0.248 50 I C 2.401 178.486 176.117 -0.053 0.000 1.107 50 I CA 2.251 63.513 61.300 -0.063 0.000 1.373 50 I CB -0.123 37.851 38.000 -0.045 0.000 1.055 50 I HN 0.449 nan 8.210 nan 0.000 0.418 51 G N -0.908 107.863 108.800 -0.048 0.000 3.042 51 G HA2 0.490 4.462 3.960 0.019 0.000 0.212 51 G HA3 0.490 4.462 3.960 0.019 0.000 0.212 51 G C 0.692 175.580 174.900 -0.020 0.000 1.166 51 G CA 0.390 45.474 45.100 -0.027 0.000 0.767 51 G HN 0.863 nan 8.290 nan 0.000 0.546 52 G N -0.774 107.991 108.800 -0.058 0.000 2.352 52 G HA2 0.010 3.981 3.960 0.019 0.000 0.324 52 G HA3 0.010 3.981 3.960 0.019 0.000 0.324 52 G C -0.737 174.107 174.900 -0.094 0.000 1.249 52 G CA -1.098 43.977 45.100 -0.042 0.000 1.053 52 G HN 0.165 nan 8.290 nan 0.000 0.492 53 F N 0.605 120.557 119.950 0.004 0.000 2.399 53 F HA 0.555 5.093 4.527 0.018 0.000 0.342 53 F C 1.208 177.011 175.800 0.006 0.000 1.106 53 F CA 0.570 58.573 58.000 0.006 0.000 1.196 53 F CB 1.710 40.714 39.000 0.007 0.000 1.163 53 F HN 0.669 nan 8.300 nan 0.000 0.547 54 V N 0.672 120.700 119.914 0.191 0.000 2.962 54 V HA 0.547 4.678 4.120 0.019 0.000 0.313 54 V C -0.910 175.260 176.094 0.128 0.000 1.099 54 V CA -1.244 61.127 62.300 0.119 0.000 0.971 54 V CB 1.858 33.713 31.823 0.054 0.000 1.028 54 V HN 0.701 nan 8.190 nan 0.000 0.430 55 K N 2.089 122.542 120.400 0.089 0.000 2.201 55 K HA 0.723 5.054 4.320 0.019 0.000 0.278 55 K C -0.657 175.974 176.600 0.052 0.000 1.027 55 K CA -0.223 56.111 56.287 0.079 0.000 0.909 55 K CB 1.631 34.172 32.500 0.068 0.000 1.062 55 K HN 1.134 nan 8.250 nan 0.000 0.465 56 V N 0.877 120.824 119.914 0.055 0.000 3.158 56 V HA 0.636 4.767 4.120 0.019 0.000 0.311 56 V C -0.896 175.211 176.094 0.021 0.000 1.181 56 V CA -1.289 61.024 62.300 0.022 0.000 1.054 56 V CB 1.730 33.574 31.823 0.035 0.000 1.085 56 V HN 0.756 nan 8.190 nan 0.000 0.446 57 R N 1.252 121.721 120.500 -0.050 0.000 2.407 57 R HA 0.540 4.891 4.340 0.019 0.000 0.303 57 R C -0.747 175.569 176.300 0.025 0.000 0.981 57 R CA -0.476 55.575 56.100 -0.081 0.000 0.905 57 R CB 1.753 31.719 30.300 -0.556 0.000 1.099 57 R HN 0.889 nan 8.270 nan 0.000 0.459 58 Q N 3.221 123.052 119.800 0.051 0.000 2.347 58 Q HA 0.244 4.595 4.340 0.019 0.000 0.262 58 Q C -1.524 174.462 176.000 -0.023 0.000 0.980 58 Q CA -0.528 55.316 55.803 0.068 0.000 0.867 58 Q CB 0.818 29.601 28.738 0.075 0.000 1.242 58 Q HN 0.517 nan 8.270 nan 0.000 0.453 59 Y N 1.913 122.284 120.300 0.118 0.000 2.377 59 Y HA 0.369 4.929 4.550 0.016 0.000 0.339 59 Y C -0.238 175.707 175.900 0.074 0.000 1.011 59 Y CA -0.760 57.408 58.100 0.113 0.000 1.093 59 Y CB 1.602 40.113 38.460 0.086 0.000 1.201 59 Y HN 0.597 nan 8.280 nan 0.000 0.455 60 D N 1.810 122.332 120.400 0.202 0.000 2.228 60 D HA 0.213 4.864 4.640 0.019 0.000 0.247 60 D C -0.399 175.968 176.300 0.112 0.000 0.995 60 D CA -0.257 53.818 54.000 0.125 0.000 0.903 60 D CB 1.208 42.057 40.800 0.082 0.000 1.205 60 D HN 0.447 nan 8.370 nan 0.000 0.459 61 Q N 0.263 120.111 119.800 0.079 0.000 2.463 61 Q HA -0.161 4.190 4.340 0.019 0.000 0.299 61 Q C -0.684 175.350 176.000 0.057 0.000 1.353 61 Q CA 0.627 56.466 55.803 0.060 0.000 0.828 61 Q CB -1.017 27.753 28.738 0.052 0.000 1.157 61 Q HN 0.421 nan 8.270 nan 0.000 0.436 62 I N 1.836 122.440 120.570 0.057 0.000 2.315 62 I HA 0.268 4.449 4.170 0.019 0.000 0.291 62 I C -1.823 174.307 176.117 0.021 0.000 1.006 62 I CA -2.181 59.139 61.300 0.034 0.000 1.265 62 I CB 0.950 38.965 38.000 0.024 0.000 1.387 62 I HN -0.109 nan 8.210 nan 0.000 0.475 63 P HA 0.355 nan 4.420 nan 0.000 0.279 63 P C -0.485 176.818 177.300 0.005 0.000 1.239 63 P CA -0.160 62.947 63.100 0.012 0.000 0.789 63 P CB 1.017 32.723 31.700 0.010 0.000 0.933 64 I N 0.979 121.555 120.570 0.010 0.000 2.656 64 I HA 0.324 4.505 4.170 0.019 0.000 0.292 64 I C 0.031 176.159 176.117 0.019 0.000 1.144 64 I CA -0.933 60.373 61.300 0.008 0.000 1.038 64 I CB 1.579 39.583 38.000 0.006 0.000 1.244 64 I HN 0.453 nan 8.210 nan 0.000 0.420 65 E N 4.102 124.313 120.200 0.018 0.000 2.156 65 E HA 0.646 5.007 4.350 0.019 0.000 0.279 65 E C -1.297 175.326 176.600 0.038 0.000 0.965 65 E CA -0.418 56.001 56.400 0.031 0.000 0.789 65 E CB 1.154 30.867 29.700 0.021 0.000 1.098 65 E HN 0.676 nan 8.360 nan 0.000 0.397 66 I N 4.761 125.369 120.570 0.064 0.000 2.411 66 I HA 0.169 4.350 4.170 0.019 0.000 0.284 66 I C -0.100 176.077 176.117 0.099 0.000 1.012 66 I CA -0.747 60.586 61.300 0.056 0.000 1.119 66 I CB 1.490 39.509 38.000 0.031 0.000 1.261 66 I HN 0.761 nan 8.210 nan 0.000 0.448 67 C N 5.687 125.035 119.300 0.080 0.000 4.268 67 C HA -0.187 4.284 4.460 0.019 0.000 0.299 67 C C 1.618 176.712 174.990 0.174 0.000 1.429 67 C CA 0.803 59.885 59.018 0.108 0.000 2.018 67 C CB -2.247 25.548 27.740 0.092 0.000 1.277 67 C HN 1.359 nan 8.230 nan 0.000 0.767 68 G N -0.462 108.398 108.800 0.101 0.000 2.159 68 G HA2 -0.227 3.744 3.960 0.019 0.000 0.256 68 G HA3 -0.227 3.744 3.960 0.019 0.000 0.256 68 G C -0.080 174.790 174.900 -0.050 0.000 0.977 68 G CA 0.646 45.760 45.100 0.024 0.000 0.652 68 G HN 0.991 nan 8.290 nan 0.000 0.531 69 H N 0.661 119.732 119.070 0.001 0.000 2.457 69 H HA 0.614 5.175 4.556 0.009 0.000 0.335 69 H C 0.592 175.921 175.328 0.002 0.000 1.115 69 H CA 0.080 56.129 56.048 0.002 0.000 1.219 69 H CB 1.452 31.215 29.762 0.002 0.000 1.471 69 H HN 0.508 nan 8.280 nan 0.000 0.491 70 K N 1.561 122.014 120.400 0.089 0.000 2.297 70 K HA 0.632 4.964 4.320 0.019 0.000 0.286 70 K C -0.371 176.266 176.600 0.062 0.000 1.053 70 K CA -0.186 56.133 56.287 0.054 0.000 0.940 70 K CB 0.762 33.277 32.500 0.025 0.000 1.019 70 K HN 0.752 nan 8.250 nan 0.000 0.475 71 A N 1.666 124.514 122.820 0.046 0.000 2.423 71 A HA 0.927 5.258 4.320 0.019 0.000 0.304 71 A C -0.919 176.681 177.584 0.028 0.000 1.104 71 A CA -0.733 51.326 52.037 0.036 0.000 0.757 71 A CB 1.238 20.257 19.000 0.032 0.000 1.313 71 A HN 1.319 nan 8.150 nan 0.000 0.423 72 I N 0.455 121.041 120.570 0.027 0.000 2.627 72 I HA 0.658 4.839 4.170 0.019 0.000 0.288 72 I C -0.179 175.956 176.117 0.029 0.000 1.202 72 I CA 0.342 61.657 61.300 0.026 0.000 1.050 72 I CB 1.683 39.698 38.000 0.025 0.000 1.264 72 I HN 1.222 nan 8.210 nan 0.000 0.429 73 G N 3.844 112.664 108.800 0.034 0.000 2.435 73 G HA2 0.274 4.245 3.960 0.019 0.000 0.296 73 G HA3 0.274 4.245 3.960 0.019 0.000 0.296 73 G C -1.306 173.626 174.900 0.054 0.000 1.240 73 G CA -0.476 44.648 45.100 0.040 0.000 0.872 73 G HN 0.419 nan 8.290 nan 0.000 0.480 74 T N 0.453 115.041 114.554 0.057 0.000 2.851 74 T HA 0.521 4.883 4.350 0.019 0.000 0.298 74 T C -0.285 174.462 174.700 0.078 0.000 0.977 74 T CA 0.083 62.229 62.100 0.077 0.000 1.126 74 T CB 1.233 70.141 68.868 0.067 0.000 0.916 74 T HN 0.552 nan 8.240 nan 0.000 0.529 75 V N 5.172 125.153 119.914 0.112 0.000 2.588 75 V HA 0.450 4.582 4.120 0.019 0.000 0.304 75 V C -0.238 175.948 176.094 0.153 0.000 1.042 75 V CA -0.904 61.454 62.300 0.097 0.000 0.877 75 V CB 1.730 33.587 31.823 0.057 0.000 0.996 75 V HN 0.713 nan 8.190 nan 0.000 0.425 76 L N 4.788 126.075 121.223 0.106 0.000 2.322 76 L HA 0.737 5.089 4.340 0.019 0.000 0.279 76 L C -0.698 176.224 176.870 0.086 0.000 1.036 76 L CA -0.849 54.058 54.840 0.112 0.000 0.807 76 L CB 1.859 43.960 42.059 0.070 0.000 1.226 76 L HN 0.324 nan 8.230 nan 0.000 0.433 77 V N 1.469 121.440 119.914 0.094 0.000 2.531 77 V HA 0.936 5.067 4.120 0.019 0.000 0.301 77 V C 0.272 176.360 176.094 -0.010 0.000 1.034 77 V CA -0.248 62.072 62.300 0.033 0.000 0.865 77 V CB 1.415 33.262 31.823 0.040 0.000 0.995 77 V HN 1.024 nan 8.190 nan 0.000 0.424 78 G N 4.993 113.780 108.800 -0.021 0.000 2.340 78 G HA2 0.513 4.484 3.960 0.019 0.000 0.299 78 G HA3 0.513 4.484 3.960 0.019 0.000 0.299 78 G C -3.415 171.472 174.900 -0.021 0.000 1.291 78 G CA -0.798 44.286 45.100 -0.027 0.000 0.841 78 G HN 0.434 nan 8.290 nan 0.000 0.500 79 P HA 0.345 nan 4.420 nan 0.000 0.267 79 P C -0.459 176.835 177.300 -0.011 0.000 1.328 79 P CA 0.477 63.570 63.100 -0.012 0.000 0.990 79 P CB 0.874 32.570 31.700 -0.006 0.000 1.168 80 T N 3.123 117.669 114.554 -0.014 0.000 2.912 80 T HA 0.473 4.834 4.350 0.019 0.000 0.299 80 T C -1.932 172.760 174.700 -0.014 0.000 1.052 80 T CA -2.094 59.997 62.100 -0.014 0.000 0.996 80 T CB 1.326 70.185 68.868 -0.014 0.000 1.070 80 T HN 0.085 nan 8.240 nan 0.000 0.465 81 P HA 0.370 nan 4.420 nan 0.000 0.242 81 P C -0.190 177.102 177.300 -0.013 0.000 1.197 81 P CA -0.000 63.092 63.100 -0.013 0.000 0.765 81 P CB 0.097 31.790 31.700 -0.012 0.000 0.936 82 A N -0.345 122.467 122.820 -0.014 0.000 2.605 82 A HA 0.418 4.749 4.320 0.019 0.000 0.294 82 A C -0.953 176.622 177.584 -0.014 0.000 1.062 82 A CA -0.788 51.241 52.037 -0.013 0.000 0.682 82 A CB 0.533 19.525 19.000 -0.013 0.000 1.278 82 A HN -0.130 nan 8.150 nan 0.000 0.410 83 N N 0.568 119.259 118.700 -0.014 0.000 2.497 83 N HA 0.395 5.147 4.740 0.019 0.000 0.268 83 N C -0.885 174.617 175.510 -0.013 0.000 1.171 83 N CA 0.603 53.645 53.050 -0.014 0.000 0.948 83 N CB 0.685 39.163 38.487 -0.015 0.000 1.069 83 N HN 0.535 nan 8.380 nan 0.000 0.460 84 I N 3.227 123.790 120.570 -0.012 0.000 2.447 84 I HA 0.267 4.449 4.170 0.019 0.000 0.287 84 I C -0.356 175.755 176.117 -0.009 0.000 1.023 84 I CA -0.709 60.583 61.300 -0.012 0.000 1.083 84 I CB 1.694 39.686 38.000 -0.014 0.000 1.245 84 I HN 0.165 nan 8.210 nan 0.000 0.434 85 I N 5.525 126.088 120.570 -0.011 0.000 2.312 85 I HA 0.379 4.560 4.170 0.019 0.000 0.291 85 I C 0.881 176.992 176.117 -0.011 0.000 1.031 85 I CA 0.066 61.361 61.300 -0.009 0.000 1.293 85 I CB 0.593 38.587 38.000 -0.010 0.000 1.403 85 I HN 0.606 nan 8.210 nan 0.000 0.484 86 G N 5.743 114.539 108.800 -0.006 0.000 2.557 86 G HA2 0.403 4.374 3.960 0.019 0.000 0.302 86 G HA3 0.403 4.374 3.960 0.019 0.000 0.302 86 G C 0.833 175.729 174.900 -0.005 0.000 1.311 86 G CA -0.546 44.550 45.100 -0.007 0.000 1.030 86 G HN 0.565 nan 8.290 nan 0.000 0.509 87 R N 0.109 120.606 120.500 -0.005 0.000 2.152 87 R HA -0.122 4.229 4.340 0.019 0.000 0.232 87 R C 2.413 178.713 176.300 0.001 0.000 1.117 87 R CA 1.331 57.428 56.100 -0.004 0.000 0.981 87 R CB -0.143 30.155 30.300 -0.003 0.000 0.870 87 R HN 0.701 nan 8.270 nan 0.000 0.451 88 N N 1.276 119.979 118.700 0.006 0.000 2.205 88 N HA -0.204 4.548 4.740 0.019 0.000 0.186 88 N C 1.513 177.029 175.510 0.010 0.000 1.015 88 N CA 1.530 54.587 53.050 0.011 0.000 0.862 88 N CB -0.262 38.236 38.487 0.018 0.000 0.986 88 N HN 0.304 nan 8.380 nan 0.000 0.429 89 L N -0.300 120.927 121.223 0.007 0.000 2.425 89 L HA 0.219 4.570 4.340 0.019 0.000 0.215 89 L C 2.457 179.324 176.870 -0.005 0.000 1.065 89 L CA -0.005 54.839 54.840 0.006 0.000 0.842 89 L CB -0.172 41.892 42.059 0.008 0.000 1.033 89 L HN -0.018 nan 8.230 nan 0.000 0.474 90 L N 0.338 121.554 121.223 -0.012 0.000 2.079 90 L HA -0.195 4.156 4.340 0.019 0.000 0.210 90 L C 2.840 179.696 176.870 -0.024 0.000 1.081 90 L CA 2.002 56.827 54.840 -0.025 0.000 0.752 90 L CB -1.009 41.035 42.059 -0.025 0.000 0.896 90 L HN 0.452 nan 8.230 nan 0.000 0.433 91 T N -3.295 111.252 114.554 -0.012 0.000 2.788 91 T HA -0.234 4.127 4.350 0.019 0.000 0.268 91 T C 1.745 176.443 174.700 -0.004 0.000 1.044 91 T CA 1.058 63.153 62.100 -0.008 0.000 1.139 91 T CB -0.343 68.525 68.868 -0.001 0.000 0.867 91 T HN 0.397 nan 8.240 nan 0.000 0.454 92 Q N 1.060 120.861 119.800 0.002 0.000 2.226 92 Q HA 0.064 4.415 4.340 0.019 0.000 0.204 92 Q C 2.295 178.305 176.000 0.017 0.000 0.975 92 Q CA 1.385 57.195 55.803 0.013 0.000 0.866 92 Q CB -0.505 28.245 28.738 0.019 0.000 0.915 92 Q HN 0.861 nan 8.270 nan 0.000 0.440 93 I N -4.187 116.378 120.570 -0.008 0.000 3.875 93 I HA 0.396 4.577 4.170 0.019 0.000 0.329 93 I C 0.730 176.797 176.117 -0.082 0.000 1.295 93 I CA 0.354 61.630 61.300 -0.040 0.000 1.129 93 I CB 0.075 38.002 38.000 -0.122 0.000 1.008 93 I HN 0.126 nan 8.210 nan 0.000 0.413 94 G N 1.503 110.279 108.800 -0.040 0.000 2.176 94 G HA2 -0.303 3.669 3.960 0.019 0.000 0.252 94 G HA3 -0.303 3.669 3.960 0.019 0.000 0.252 94 G C 0.201 175.071 174.900 -0.051 0.000 1.024 94 G CA 0.099 45.179 45.100 -0.032 0.000 0.755 94 G HN 0.589 nan 8.290 nan 0.000 0.507 95 C N 1.937 121.201 119.300 -0.060 0.000 2.585 95 C HA 0.771 5.242 4.460 0.019 0.000 0.406 95 C C 1.220 176.190 174.990 -0.032 0.000 1.312 95 C CA 0.754 59.737 59.018 -0.058 0.000 1.924 95 C CB -0.480 27.223 27.740 -0.062 0.000 2.578 95 C HN 1.037 nan 8.230 nan 0.000 0.580 96 T N 4.522 119.061 114.554 -0.025 0.000 2.916 96 T HA 0.612 4.973 4.350 0.019 0.000 0.292 96 T C -0.787 173.913 174.700 0.000 0.000 1.055 96 T CA -0.818 61.276 62.100 -0.011 0.000 1.009 96 T CB 0.998 69.859 68.868 -0.011 0.000 1.118 96 T HN 0.575 nan 8.240 nan 0.000 0.497 97 L N 1.976 123.212 121.223 0.022 0.000 2.312 97 L HA 0.540 4.892 4.340 0.019 0.000 0.281 97 L C -0.363 176.557 176.870 0.083 0.000 1.070 97 L CA -0.727 54.149 54.840 0.060 0.000 0.805 97 L CB 0.856 42.973 42.059 0.097 0.000 1.174 97 L HN 0.729 nan 8.230 nan 0.000 0.434 98 N N 3.220 121.984 118.700 0.106 0.000 2.352 98 N HA 0.695 5.446 4.740 0.019 0.000 0.291 98 N C -1.159 174.466 175.510 0.192 0.000 1.040 98 N CA -0.483 52.609 53.050 0.070 0.000 0.864 98 N CB 1.869 40.366 38.487 0.016 0.000 1.440 98 N HN 0.388 nan 8.380 nan 0.000 0.483 99 F N 0.000 119.931 119.950 -0.032 0.000 2.286 99 F HA 0.000 4.537 4.527 0.017 0.000 0.279 99 F CA 0.000 57.981 58.000 -0.031 0.000 1.383 99 F CB 0.000 38.976 39.000 -0.041 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574