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 1sh9_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLR EALLDTGADD TIFEEISLPG RWKPKMIGGI DATA SEQUENCE GGFVKVRQYD QIPIEICGHK VIGTVLVGPT PANVIGRNLM 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 0.000 177.313 177.300 0.021 0.000 1.155 1 P CA 0.000 63.115 63.100 0.026 0.000 0.800 1 P CB 0.000 31.713 31.700 0.022 0.000 0.726 2 Q N 2.685 122.502 119.800 0.028 0.000 2.333 2 Q HA 0.692 5.033 4.340 0.002 0.000 0.265 2 Q C -0.774 175.249 176.000 0.038 0.000 0.989 2 Q CA -0.759 55.063 55.803 0.032 0.000 0.842 2 Q CB 1.124 29.884 28.738 0.037 0.000 1.262 2 Q HN 0.571 nan 8.270 nan 0.000 0.451 3 I N 1.038 121.630 120.570 0.037 0.000 2.465 3 I HA 0.581 4.752 4.170 0.002 0.000 0.291 3 I C 0.063 176.214 176.117 0.056 0.000 1.014 3 I CA -0.801 60.526 61.300 0.045 0.000 1.093 3 I CB 1.904 39.923 38.000 0.032 0.000 1.267 3 I HN 0.542 nan 8.210 nan 0.000 0.431 4 T N 2.890 117.499 114.554 0.092 0.000 2.788 4 T HA 0.464 4.816 4.350 0.002 0.000 0.280 4 T C 0.484 175.221 174.700 0.063 0.000 0.984 4 T CA -0.679 61.494 62.100 0.121 0.000 0.972 4 T CB 1.408 70.446 68.868 0.284 0.000 1.039 4 T HN 0.680 nan 8.240 nan 0.000 0.530 5 L N -0.276 120.913 121.223 -0.057 0.000 2.965 5 L HA 0.326 4.667 4.340 0.002 0.000 0.254 5 L C 0.741 177.478 176.870 -0.221 0.000 1.220 5 L CA -0.508 54.245 54.840 -0.144 0.000 1.023 5 L CB -0.225 41.712 42.059 -0.202 0.000 1.355 5 L HN 0.749 nan 8.230 nan 0.000 0.545 6 W N 0.622 121.918 121.300 -0.007 0.000 2.699 6 W HA 0.043 4.704 4.660 0.003 0.000 0.249 6 W C 0.901 177.416 176.519 -0.008 0.000 1.280 6 W CA 0.144 57.484 57.345 -0.007 0.000 1.345 6 W CB 0.127 29.585 29.460 -0.004 0.000 1.128 6 W HN 0.212 nan 8.180 nan 0.000 0.642 7 Q N -0.512 119.377 119.800 0.148 0.000 2.451 7 Q HA 0.395 4.737 4.340 0.002 0.000 0.281 7 Q C -0.338 175.681 176.000 0.031 0.000 1.099 7 Q CA -1.244 54.611 55.803 0.086 0.000 0.806 7 Q CB 2.020 30.812 28.738 0.090 0.000 1.419 7 Q HN -0.150 nan 8.270 nan 0.000 0.427 8 R N 2.219 122.728 120.500 0.014 0.000 2.522 8 R HA 0.076 4.417 4.340 0.002 0.000 0.284 8 R C -1.965 174.334 176.300 -0.002 0.000 1.032 8 R CA -0.932 55.164 56.100 -0.007 0.000 1.049 8 R CB -0.086 30.208 30.300 -0.010 0.000 0.956 8 R HN 0.289 nan 8.270 nan 0.000 0.422 9 P HA 0.025 nan 4.420 nan 0.000 0.256 9 P C -0.751 176.544 177.300 -0.009 0.000 1.688 9 P CA 0.330 63.426 63.100 -0.007 0.000 1.162 9 P CB 0.202 31.892 31.700 -0.017 0.000 1.870 10 L N 3.593 124.816 121.223 0.001 0.000 2.325 10 L HA 0.548 4.889 4.340 0.002 0.000 0.279 10 L C 0.699 177.576 176.870 0.013 0.000 1.054 10 L CA -0.940 53.902 54.840 0.003 0.000 0.804 10 L CB 1.826 43.889 42.059 0.007 0.000 1.200 10 L HN 0.144 nan 8.230 nan 0.000 0.436 11 V N -1.122 118.803 119.914 0.019 0.000 3.007 11 V HA 0.575 4.697 4.120 0.002 0.000 0.311 11 V C -0.206 175.917 176.094 0.047 0.000 1.120 11 V CA -0.633 61.685 62.300 0.031 0.000 0.980 11 V CB 1.743 33.583 31.823 0.027 0.000 1.033 11 V HN 0.665 nan 8.190 nan 0.000 0.429 12 T N 5.501 120.085 114.554 0.049 0.000 2.856 12 T HA 0.688 5.039 4.350 0.002 0.000 0.292 12 T C -0.327 174.411 174.700 0.063 0.000 0.980 12 T CA -0.065 62.067 62.100 0.053 0.000 1.091 12 T CB 0.668 69.559 68.868 0.039 0.000 0.936 12 T HN 0.570 nan 8.240 nan 0.000 0.503 13 I N 2.565 123.176 120.570 0.069 0.000 2.608 13 I HA 0.451 4.622 4.170 0.002 0.000 0.295 13 I C -0.037 176.081 176.117 0.002 0.000 1.049 13 I CA -1.062 60.274 61.300 0.060 0.000 1.063 13 I CB 2.117 40.196 38.000 0.131 0.000 1.248 13 I HN 0.570 nan 8.210 nan 0.000 0.424 14 K N 5.578 125.968 120.400 -0.017 0.000 2.367 14 K HA 0.626 4.947 4.320 0.002 0.000 0.263 14 K C -1.578 174.970 176.600 -0.086 0.000 1.000 14 K CA -0.442 55.817 56.287 -0.047 0.000 0.891 14 K CB 1.353 33.837 32.500 -0.027 0.000 1.117 14 K HN 0.530 nan 8.250 nan 0.000 0.443 15 I N 3.397 123.877 120.570 -0.150 0.000 2.478 15 I HA 0.402 4.573 4.170 0.002 0.000 0.287 15 I C 0.324 176.329 176.117 -0.187 0.000 1.042 15 I CA 0.327 61.504 61.300 -0.205 0.000 1.067 15 I CB 1.712 39.473 38.000 -0.398 0.000 1.233 15 I HN 0.818 nan 8.210 nan 0.000 0.431 16 G N 4.968 113.684 108.800 -0.140 0.000 2.283 16 G HA2 -0.004 3.957 3.960 0.002 0.000 0.280 16 G HA3 -0.004 3.957 3.960 0.002 0.000 0.280 16 G C 1.158 176.002 174.900 -0.094 0.000 1.029 16 G CA 0.598 45.627 45.100 -0.118 0.000 0.840 16 G HN 2.237 nan 8.290 nan 0.000 0.505 17 G N -2.145 106.609 108.800 -0.077 0.000 2.184 17 G HA2 -0.248 3.714 3.960 0.002 0.000 0.264 17 G HA3 -0.248 3.714 3.960 0.002 0.000 0.264 17 G C 0.269 175.131 174.900 -0.064 0.000 0.975 17 G CA 1.254 46.319 45.100 -0.059 0.000 0.642 17 G HN 1.233 nan 8.290 nan 0.000 0.536 18 Q N -0.469 119.278 119.800 -0.089 0.000 2.266 18 Q HA 0.749 5.091 4.340 0.002 0.000 0.261 18 Q C 0.130 176.080 176.000 -0.084 0.000 0.985 18 Q CA -0.715 55.035 55.803 -0.087 0.000 0.873 18 Q CB 1.835 30.506 28.738 -0.113 0.000 1.306 18 Q HN 0.333 nan 8.270 nan 0.000 0.447 19 L N 2.125 123.315 121.223 -0.054 0.000 2.295 19 L HA 0.647 4.989 4.340 0.002 0.000 0.285 19 L C -0.229 176.631 176.870 -0.017 0.000 1.035 19 L CA -0.664 54.156 54.840 -0.033 0.000 0.806 19 L CB 1.066 43.116 42.059 -0.015 0.000 1.214 19 L HN 0.451 nan 8.230 nan 0.000 0.426 20 R N 1.117 121.622 120.500 0.008 0.000 2.855 20 R HA 0.490 4.832 4.340 0.002 0.000 0.266 20 R C -1.349 175.015 176.300 0.107 0.000 1.034 20 R CA -0.834 55.309 56.100 0.072 0.000 0.944 20 R CB 1.922 32.300 30.300 0.131 0.000 1.219 20 R HN 0.557 nan 8.270 nan 0.000 0.474 21 E N 0.151 120.423 120.200 0.119 0.000 2.187 21 E HA 0.765 5.116 4.350 0.002 0.000 0.268 21 E C -1.579 175.074 176.600 0.089 0.000 0.896 21 E CA -0.710 55.742 56.400 0.086 0.000 0.766 21 E CB 1.676 31.404 29.700 0.047 0.000 1.142 21 E HN 0.622 nan 8.360 nan 0.000 0.408 22 A N 3.514 126.368 122.820 0.057 0.000 2.469 22 A HA 0.629 4.950 4.320 0.002 0.000 0.299 22 A C -1.776 175.780 177.584 -0.048 0.000 1.098 22 A CA -0.738 51.278 52.037 -0.035 0.000 0.737 22 A CB 1.252 20.217 19.000 -0.059 0.000 1.312 22 A HN 0.547 nan 8.150 nan 0.000 0.414 23 L N 1.141 122.308 121.223 -0.093 0.000 2.275 23 L HA 0.471 4.812 4.340 0.002 0.000 0.288 23 L C -0.526 176.301 176.870 -0.071 0.000 1.046 23 L CA -0.250 54.548 54.840 -0.070 0.000 0.805 23 L CB 0.912 42.925 42.059 -0.077 0.000 1.193 23 L HN 0.606 nan 8.230 nan 0.000 0.426 24 L N 4.682 125.877 121.223 -0.047 0.000 2.485 24 L HA 0.174 4.515 4.340 0.002 0.000 0.279 24 L C -0.408 176.433 176.870 -0.047 0.000 1.124 24 L CA 0.054 54.869 54.840 -0.042 0.000 0.888 24 L CB 0.079 42.120 42.059 -0.030 0.000 1.217 24 L HN 0.573 nan 8.230 nan 0.000 0.464 25 D N 1.733 122.101 120.400 -0.054 0.000 2.461 25 D HA 0.122 4.763 4.640 0.002 0.000 0.240 25 D C 1.177 177.453 176.300 -0.041 0.000 1.094 25 D CA -0.455 53.514 54.000 -0.052 0.000 0.868 25 D CB 1.391 42.152 40.800 -0.066 0.000 1.062 25 D HN 0.533 nan 8.370 nan 0.000 0.530 26 T N -0.092 114.440 114.554 -0.035 0.000 3.035 26 T HA 0.037 4.389 4.350 0.002 0.000 0.268 26 T C 1.692 176.377 174.700 -0.026 0.000 1.109 26 T CA 0.544 62.628 62.100 -0.026 0.000 1.119 26 T CB 0.032 68.886 68.868 -0.022 0.000 0.900 26 T HN 0.319 nan 8.240 nan 0.000 0.503 27 G N 0.570 109.351 108.800 -0.033 0.000 3.088 27 G HA2 0.533 4.495 3.960 0.002 0.000 0.212 27 G HA3 0.533 4.495 3.960 0.002 0.000 0.212 27 G C 0.286 175.170 174.900 -0.027 0.000 1.173 27 G CA 0.006 45.088 45.100 -0.030 0.000 0.779 27 G HN 0.827 nan 8.290 nan 0.000 0.540 28 A N -0.002 122.802 122.820 -0.028 0.000 2.343 28 A HA 0.590 4.911 4.320 0.002 0.000 0.316 28 A C 0.395 177.969 177.584 -0.017 0.000 1.104 28 A CA -0.563 51.458 52.037 -0.026 0.000 0.768 28 A CB 1.301 20.276 19.000 -0.041 0.000 1.213 28 A HN 0.020 nan 8.150 nan 0.000 0.456 29 D N 0.663 121.058 120.400 -0.008 0.000 2.183 29 D HA -0.003 4.638 4.640 0.002 0.000 0.205 29 D C -0.145 176.158 176.300 0.005 0.000 0.962 29 D CA 1.271 55.271 54.000 0.001 0.000 0.849 29 D CB 0.268 41.072 40.800 0.007 0.000 0.978 29 D HN 0.629 nan 8.370 nan 0.000 0.488 30 D N 0.213 120.614 120.400 0.003 0.000 2.326 30 D HA 0.254 4.895 4.640 0.002 0.000 0.248 30 D C -0.216 176.080 176.300 -0.006 0.000 1.001 30 D CA -0.191 53.816 54.000 0.011 0.000 0.961 30 D CB 1.680 42.492 40.800 0.021 0.000 1.183 30 D HN -0.242 nan 8.370 nan 0.000 0.502 31 T N 1.037 115.598 114.554 0.012 0.000 2.767 31 T HA 0.485 4.837 4.350 0.002 0.000 0.288 31 T C 0.002 174.694 174.700 -0.013 0.000 0.963 31 T CA -0.340 61.751 62.100 -0.015 0.000 1.019 31 T CB 0.374 69.280 68.868 0.064 0.000 0.923 31 T HN 0.122 nan 8.240 nan 0.000 0.468 32 I N 3.512 123.997 120.570 -0.142 0.000 2.465 32 I HA 0.530 4.702 4.170 0.002 0.000 0.291 32 I C -0.859 175.054 176.117 -0.339 0.000 1.014 32 I CA -0.517 60.708 61.300 -0.126 0.000 1.093 32 I CB 1.443 39.380 38.000 -0.106 0.000 1.267 32 I HN 0.497 nan 8.210 nan 0.000 0.431 33 F N 3.612 123.541 119.950 -0.035 0.000 2.529 33 F HA 0.418 4.947 4.527 0.003 0.000 0.320 33 F C 0.329 176.095 175.800 -0.056 0.000 1.118 33 F CA -0.718 57.254 58.000 -0.046 0.000 0.915 33 F CB 1.804 40.769 39.000 -0.058 0.000 1.161 33 F HN 0.398 nan 8.300 nan 0.000 0.445 34 E N 2.498 122.782 120.200 0.140 0.000 2.259 34 E HA 0.149 4.500 4.350 0.002 0.000 0.281 34 E C -0.564 176.078 176.600 0.070 0.000 1.027 34 E CA -0.560 55.877 56.400 0.061 0.000 0.838 34 E CB 0.663 30.375 29.700 0.020 0.000 1.066 34 E HN 0.432 nan 8.360 nan 0.000 0.401 35 E N 1.869 122.076 120.200 0.013 0.000 0.669 35 E HA -0.196 4.155 4.350 0.002 0.000 0.361 35 E C -1.013 175.567 176.600 -0.034 0.000 0.875 35 E CA 1.189 57.576 56.400 -0.023 0.000 1.363 35 E CB -0.807 28.877 29.700 -0.027 0.000 0.339 35 E HN 0.456 nan 8.360 nan 0.000 0.363 36 I N -0.669 119.851 120.570 -0.083 0.000 3.004 36 I HA 0.540 4.711 4.170 0.002 0.000 0.305 36 I C -0.526 175.494 176.117 -0.163 0.000 1.312 36 I CA -0.828 60.392 61.300 -0.132 0.000 0.992 36 I CB 2.446 40.319 38.000 -0.211 0.000 1.282 36 I HN 0.032 nan 8.210 nan 0.000 0.449 37 S N 3.541 119.146 115.700 -0.157 0.000 2.433 37 S HA 0.809 5.280 4.470 0.002 0.000 0.310 37 S C -0.539 173.936 174.600 -0.207 0.000 1.097 37 S CA -0.564 57.544 58.200 -0.153 0.000 1.103 37 S CB 0.596 63.746 63.200 -0.084 0.000 0.992 37 S HN 0.452 nan 8.310 nan 0.000 0.469 38 L N 3.607 124.648 121.223 -0.302 0.000 2.362 38 L HA 0.550 4.891 4.340 0.002 0.000 0.271 38 L C -2.291 174.519 176.870 -0.100 0.000 1.002 38 L CA -2.373 52.252 54.840 -0.359 0.000 0.818 38 L CB 1.349 42.895 42.059 -0.855 0.000 1.298 38 L HN 0.338 nan 8.230 nan 0.000 0.420 39 P HA 0.201 nan 4.420 nan 0.000 0.270 39 P C 0.224 177.704 177.300 0.299 0.000 1.227 39 P CA 0.499 63.677 63.100 0.131 0.000 0.788 39 P CB 0.442 32.183 31.700 0.069 0.000 0.926 40 G N 0.859 109.793 108.800 0.224 0.000 2.804 40 G HA2 -0.190 3.772 3.960 0.002 0.000 0.230 40 G HA3 -0.190 3.772 3.960 0.002 0.000 0.230 40 G C -0.559 174.470 174.900 0.215 0.000 1.386 40 G CA -0.334 44.880 45.100 0.190 0.000 0.875 40 G HN 0.848 nan 8.290 nan 0.000 0.557 41 R N -0.178 120.347 120.500 0.042 0.000 2.500 41 R HA 0.709 5.051 4.340 0.002 0.000 0.275 41 R C 0.625 176.790 176.300 -0.226 0.000 1.051 41 R CA -0.274 55.730 56.100 -0.161 0.000 1.088 41 R CB 1.040 31.204 30.300 -0.228 0.000 1.063 41 R HN 0.874 nan 8.270 nan 0.000 0.511 42 W N 0.003 121.086 121.300 -0.361 0.000 3.459 42 W HA 0.588 5.250 4.660 0.003 0.000 0.340 42 W C -1.163 175.205 176.519 -0.253 0.000 1.275 42 W CA -1.362 55.678 57.345 -0.510 0.000 0.985 42 W CB 0.533 29.459 29.460 -0.891 0.000 1.745 42 W HN 0.363 nan 8.180 nan 0.000 0.627 43 K N 1.769 122.271 120.400 0.170 0.000 2.601 43 K HA 0.232 4.553 4.320 0.002 0.000 0.249 43 K C -2.639 174.128 176.600 0.279 0.000 0.966 43 K CA -1.763 54.590 56.287 0.110 0.000 0.827 43 K CB 2.605 35.123 32.500 0.029 0.000 1.178 43 K HN -0.030 nan 8.250 nan 0.000 0.437 44 P HA -0.074 nan 4.420 nan 0.000 0.258 44 P C -0.957 176.433 177.300 0.150 0.000 1.214 44 P CA 0.372 63.644 63.100 0.287 0.000 0.872 44 P CB 0.386 32.246 31.700 0.268 0.000 0.890 45 K N 3.886 124.355 120.400 0.115 0.000 2.221 45 K HA 0.615 4.936 4.320 0.002 0.000 0.243 45 K C -0.577 176.062 176.600 0.065 0.000 0.968 45 K CA -1.011 55.326 56.287 0.084 0.000 0.846 45 K CB 1.250 33.794 32.500 0.074 0.000 1.141 45 K HN 0.309 nan 8.250 nan 0.000 0.434 46 M N 4.494 124.144 119.600 0.083 0.000 2.395 46 M HA 0.455 4.936 4.480 0.002 0.000 0.307 46 M C -0.598 175.760 176.300 0.098 0.000 1.091 46 M CA -0.927 54.431 55.300 0.096 0.000 0.919 46 M CB 1.895 34.638 32.600 0.239 0.000 1.662 46 M HN 0.589 nan 8.290 nan 0.000 0.440 47 I N -1.064 119.545 120.570 0.067 0.000 2.934 47 I HA 1.063 5.235 4.170 0.002 0.000 0.306 47 I C -0.553 175.620 176.117 0.093 0.000 1.110 47 I CA -0.749 60.590 61.300 0.066 0.000 1.019 47 I CB 2.381 40.396 38.000 0.025 0.000 1.227 47 I HN 0.668 nan 8.210 nan 0.000 0.434 48 G N 0.997 109.848 108.800 0.086 0.000 2.569 48 G HA2 0.834 4.795 3.960 0.002 0.000 0.300 48 G HA3 0.834 4.795 3.960 0.002 0.000 0.300 48 G C -0.840 174.089 174.900 0.048 0.000 1.269 48 G CA -0.506 44.652 45.100 0.096 0.000 0.959 48 G HN 1.179 nan 8.290 nan 0.000 0.478 49 G N -0.972 107.855 108.800 0.044 0.000 2.588 49 G HA2 0.453 4.414 3.960 0.002 0.000 0.281 49 G HA3 0.453 4.414 3.960 0.002 0.000 0.281 49 G C -1.326 173.587 174.900 0.020 0.000 1.223 49 G CA -0.781 44.330 45.100 0.019 0.000 0.871 49 G HN 0.639 nan 8.290 nan 0.000 0.492 50 I N 1.595 122.170 120.570 0.007 0.000 2.648 50 I HA 0.407 4.578 4.170 0.002 0.000 0.284 50 I C 1.583 177.709 176.117 0.015 0.000 1.153 50 I CA 2.127 63.431 61.300 0.007 0.000 1.426 50 I CB 0.976 38.974 38.000 -0.003 0.000 1.381 50 I HN 1.479 nan 8.210 nan 0.000 0.571 51 G N 3.172 111.984 108.800 0.021 0.000 2.383 51 G HA2 -0.024 3.937 3.960 0.002 0.000 0.229 51 G HA3 -0.024 3.937 3.960 0.002 0.000 0.229 51 G C 0.542 175.475 174.900 0.056 0.000 1.089 51 G CA -0.043 45.075 45.100 0.029 0.000 0.640 51 G HN 1.560 nan 8.290 nan 0.000 0.510 52 G N -0.884 107.962 108.800 0.076 0.000 2.441 52 G HA2 0.598 4.560 3.960 0.002 0.000 0.222 52 G HA3 0.598 4.560 3.960 0.002 0.000 0.222 52 G C -0.657 174.373 174.900 0.218 0.000 1.254 52 G CA 0.191 45.379 45.100 0.147 0.000 0.959 52 G HN 1.795 nan 8.290 nan 0.000 0.474 53 F N 0.579 120.527 119.950 -0.004 0.000 2.594 53 F HA 0.925 5.451 4.527 -0.003 0.000 0.335 53 F C -0.158 175.640 175.800 -0.002 0.000 1.058 53 F CA -1.641 56.358 58.000 -0.002 0.000 0.981 53 F CB 1.670 40.671 39.000 0.002 0.000 1.289 53 F HN 1.232 nan 8.300 nan 0.000 0.490 54 V N -0.485 119.095 119.914 -0.557 0.000 3.087 54 V HA 0.578 4.700 4.120 0.002 0.000 0.306 54 V C -1.319 174.475 176.094 -0.500 0.000 1.187 54 V CA -1.240 60.677 62.300 -0.638 0.000 0.999 54 V CB 1.928 33.583 31.823 -0.280 0.000 1.049 54 V HN 0.843 nan 8.190 nan 0.000 0.431 55 K N 2.750 122.891 120.400 -0.431 0.000 2.201 55 K HA 0.739 5.060 4.320 0.002 0.000 0.278 55 K C -0.271 176.245 176.600 -0.140 0.000 1.027 55 K CA -0.235 55.925 56.287 -0.212 0.000 0.909 55 K CB 1.809 34.217 32.500 -0.154 0.000 1.062 55 K HN 1.193 nan 8.250 nan 0.000 0.465 56 V N -0.199 119.666 119.914 -0.081 0.000 3.167 56 V HA 0.595 4.717 4.120 0.002 0.000 0.310 56 V C -0.617 175.433 176.094 -0.074 0.000 1.207 56 V CA -1.407 60.845 62.300 -0.080 0.000 1.059 56 V CB 2.052 33.852 31.823 -0.039 0.000 1.079 56 V HN 0.667 nan 8.190 nan 0.000 0.446 57 R N 1.176 121.603 120.500 -0.122 0.000 2.346 57 R HA 0.519 4.860 4.340 0.002 0.000 0.311 57 R C -0.741 175.592 176.300 0.054 0.000 0.983 57 R CA -0.471 55.529 56.100 -0.167 0.000 0.880 57 R CB 1.815 31.766 30.300 -0.582 0.000 1.100 57 R HN 0.878 nan 8.270 nan 0.000 0.453 58 Q N 3.274 123.120 119.800 0.077 0.000 2.340 58 Q HA 0.221 4.562 4.340 0.002 0.000 0.259 58 Q C -1.501 174.520 176.000 0.035 0.000 0.964 58 Q CA -0.488 55.379 55.803 0.107 0.000 0.900 58 Q CB 0.771 29.563 28.738 0.090 0.000 1.228 58 Q HN 0.511 nan 8.270 nan 0.000 0.449 59 Y N 2.335 122.705 120.300 0.116 0.000 2.335 59 Y HA 0.323 4.874 4.550 0.002 0.000 0.338 59 Y C -0.194 175.755 175.900 0.081 0.000 0.977 59 Y CA -0.753 57.415 58.100 0.114 0.000 1.114 59 Y CB 1.485 39.996 38.460 0.086 0.000 1.182 59 Y HN 0.551 nan 8.280 nan 0.000 0.463 60 D N 2.811 123.323 120.400 0.187 0.000 2.181 60 D HA 0.195 4.836 4.640 0.002 0.000 0.248 60 D C -0.374 175.995 176.300 0.114 0.000 1.020 60 D CA -0.376 53.699 54.000 0.124 0.000 0.891 60 D CB 1.551 42.397 40.800 0.077 0.000 1.187 60 D HN 0.605 nan 8.370 nan 0.000 0.443 61 Q N 0.068 119.920 119.800 0.086 0.000 2.463 61 Q HA -0.216 4.125 4.340 0.002 0.000 0.299 61 Q C -0.831 175.210 176.000 0.067 0.000 1.353 61 Q CA 0.276 56.120 55.803 0.068 0.000 0.828 61 Q CB -1.071 27.701 28.738 0.056 0.000 1.157 61 Q HN 0.353 nan 8.270 nan 0.000 0.436 62 I N 1.842 122.454 120.570 0.070 0.000 2.336 62 I HA 0.290 4.461 4.170 0.002 0.000 0.292 62 I C -1.817 174.313 176.117 0.022 0.000 0.991 62 I CA -2.251 59.073 61.300 0.041 0.000 1.227 62 I CB 0.972 38.987 38.000 0.026 0.000 1.366 62 I HN -0.067 nan 8.210 nan 0.000 0.466 63 P HA 0.353 nan 4.420 nan 0.000 0.281 63 P C -0.896 176.398 177.300 -0.010 0.000 1.252 63 P CA -0.158 62.945 63.100 0.006 0.000 0.778 63 P CB 1.043 32.745 31.700 0.003 0.000 0.895 64 I N 1.880 122.455 120.570 0.008 0.000 2.646 64 I HA 0.372 4.543 4.170 0.002 0.000 0.299 64 I C 0.393 176.526 176.117 0.028 0.000 1.036 64 I CA -0.651 60.652 61.300 0.005 0.000 1.074 64 I CB 2.380 40.401 38.000 0.036 0.000 1.258 64 I HN 0.312 nan 8.210 nan 0.000 0.430 65 E N 5.933 126.148 120.200 0.025 0.000 2.141 65 E HA 0.544 4.895 4.350 0.002 0.000 0.259 65 E C -1.452 175.189 176.600 0.068 0.000 0.883 65 E CA -0.383 56.045 56.400 0.047 0.000 0.744 65 E CB 0.889 30.604 29.700 0.025 0.000 1.150 65 E HN 0.503 nan 8.360 nan 0.000 0.420 66 I N 4.035 124.666 120.570 0.101 0.000 2.339 66 I HA 0.176 4.347 4.170 0.002 0.000 0.290 66 I C 0.305 176.518 176.117 0.161 0.000 0.994 66 I CA -0.888 60.470 61.300 0.098 0.000 1.191 66 I CB 1.382 39.417 38.000 0.058 0.000 1.343 66 I HN 0.728 nan 8.210 nan 0.000 0.458 67 C N 5.713 125.094 119.300 0.135 0.000 4.165 67 C HA -0.189 4.273 4.460 0.002 0.000 0.299 67 C C 1.630 176.769 174.990 0.248 0.000 1.445 67 C CA 0.966 60.092 59.018 0.179 0.000 2.029 67 C CB -2.388 25.454 27.740 0.170 0.000 1.288 67 C HN 1.303 nan 8.230 nan 0.000 0.752 68 G N -1.274 107.608 108.800 0.137 0.000 2.176 68 G HA2 -0.240 3.722 3.960 0.002 0.000 0.253 68 G HA3 -0.240 3.722 3.960 0.002 0.000 0.253 68 G C -0.312 174.558 174.900 -0.050 0.000 0.979 68 G CA 0.607 45.720 45.100 0.021 0.000 0.641 68 G HN 0.869 nan 8.290 nan 0.000 0.530 69 H N 0.473 119.551 119.070 0.013 0.000 2.552 69 H HA 0.609 5.166 4.556 0.003 0.000 0.311 69 H C 0.291 175.627 175.328 0.014 0.000 1.071 69 H CA -0.090 55.966 56.048 0.014 0.000 1.307 69 H CB 1.333 31.105 29.762 0.017 0.000 1.416 69 H HN 0.239 nan 8.280 nan 0.000 0.464 70 K N 3.520 123.975 120.400 0.092 0.000 2.213 70 K HA 0.504 4.826 4.320 0.002 0.000 0.270 70 K C -0.991 175.647 176.600 0.063 0.000 1.002 70 K CA -0.765 55.559 56.287 0.062 0.000 0.868 70 K CB 0.734 33.250 32.500 0.027 0.000 1.093 70 K HN 0.502 nan 8.250 nan 0.000 0.454 71 V N 1.191 121.140 119.914 0.058 0.000 3.007 71 V HA 0.613 4.734 4.120 0.002 0.000 0.311 71 V C -0.962 175.157 176.094 0.042 0.000 1.120 71 V CA -1.184 61.147 62.300 0.051 0.000 0.980 71 V CB 1.604 33.461 31.823 0.056 0.000 1.033 71 V HN 0.543 nan 8.190 nan 0.000 0.429 72 I N 2.509 123.102 120.570 0.039 0.000 2.404 72 I HA 0.988 5.159 4.170 0.002 0.000 0.293 72 I C 0.744 176.888 176.117 0.045 0.000 0.992 72 I CA 0.473 61.796 61.300 0.038 0.000 1.149 72 I CB 1.439 39.460 38.000 0.034 0.000 1.315 72 I HN 1.234 nan 8.210 nan 0.000 0.446 73 G N 2.732 111.563 108.800 0.053 0.000 2.548 73 G HA2 0.467 4.428 3.960 0.002 0.000 0.301 73 G HA3 0.467 4.428 3.960 0.002 0.000 0.301 73 G C -1.391 173.555 174.900 0.078 0.000 1.349 73 G CA -0.595 44.541 45.100 0.060 0.000 0.792 73 G HN 0.358 nan 8.290 nan 0.000 0.481 74 T N 0.430 115.034 114.554 0.082 0.000 2.832 74 T HA 0.504 4.856 4.350 0.002 0.000 0.296 74 T C -0.185 174.588 174.700 0.122 0.000 0.968 74 T CA 0.023 62.185 62.100 0.105 0.000 1.107 74 T CB 1.205 70.126 68.868 0.088 0.000 0.916 74 T HN 0.463 nan 8.240 nan 0.000 0.517 75 V N 5.341 125.351 119.914 0.159 0.000 2.540 75 V HA 0.443 4.564 4.120 0.002 0.000 0.302 75 V C -0.218 176.001 176.094 0.209 0.000 1.035 75 V CA -0.905 61.500 62.300 0.175 0.000 0.873 75 V CB 1.665 33.570 31.823 0.137 0.000 0.992 75 V HN 0.718 nan 8.190 nan 0.000 0.428 76 L N 5.118 126.444 121.223 0.172 0.000 2.295 76 L HA 0.693 5.034 4.340 0.002 0.000 0.285 76 L C -0.620 176.331 176.870 0.134 0.000 1.035 76 L CA -0.753 54.175 54.840 0.147 0.000 0.806 76 L CB 1.737 43.845 42.059 0.082 0.000 1.214 76 L HN 0.331 nan 8.230 nan 0.000 0.426 77 V N 1.863 121.843 119.914 0.111 0.000 2.495 77 V HA 0.953 5.075 4.120 0.002 0.000 0.298 77 V C 0.334 176.415 176.094 -0.021 0.000 1.031 77 V CA -0.314 62.014 62.300 0.047 0.000 0.871 77 V CB 1.418 33.234 31.823 -0.011 0.000 0.988 77 V HN 0.996 nan 8.190 nan 0.000 0.432 78 G N 4.609 113.391 108.800 -0.029 0.000 2.349 78 G HA2 0.486 4.447 3.960 0.002 0.000 0.294 78 G HA3 0.486 4.447 3.960 0.002 0.000 0.294 78 G C -3.399 171.466 174.900 -0.058 0.000 1.380 78 G CA -0.801 44.259 45.100 -0.067 0.000 0.811 78 G HN 0.477 nan 8.290 nan 0.000 0.519 79 P HA 0.297 nan 4.420 nan 0.000 0.261 79 P C -0.414 176.849 177.300 -0.062 0.000 1.203 79 P CA 0.806 63.867 63.100 -0.065 0.000 0.767 79 P CB 1.035 32.688 31.700 -0.079 0.000 0.785 80 T N 4.269 118.794 114.554 -0.049 0.000 3.295 80 T HA 0.349 4.701 4.350 0.002 0.000 0.331 80 T C -2.277 172.396 174.700 -0.044 0.000 1.142 80 T CA -1.521 60.548 62.100 -0.052 0.000 1.078 80 T CB 1.541 70.371 68.868 -0.064 0.000 1.150 80 T HN 0.142 nan 8.240 nan 0.000 0.465 81 P HA 0.327 nan 4.420 nan 0.000 0.244 81 P C -0.115 177.161 177.300 -0.040 0.000 1.211 81 P CA 0.077 63.156 63.100 -0.035 0.000 0.760 81 P CB 0.006 31.688 31.700 -0.031 0.000 0.961 82 A N -0.185 122.600 122.820 -0.058 0.000 2.565 82 A HA 0.372 4.694 4.320 0.002 0.000 0.298 82 A C -0.900 176.605 177.584 -0.133 0.000 1.062 82 A CA -0.785 51.207 52.037 -0.075 0.000 0.723 82 A CB 0.468 19.427 19.000 -0.069 0.000 1.282 82 A HN -0.128 nan 8.150 nan 0.000 0.400 83 N N 0.613 119.211 118.700 -0.170 0.000 2.497 83 N HA 0.410 5.151 4.740 0.002 0.000 0.268 83 N C -0.729 174.535 175.510 -0.410 0.000 1.171 83 N CA 0.149 52.961 53.050 -0.398 0.000 0.948 83 N CB 1.631 39.874 38.487 -0.406 0.000 1.069 83 N HN 0.398 nan 8.380 nan 0.000 0.460 84 V N 3.491 123.100 119.914 -0.508 0.000 2.531 84 V HA 0.332 4.453 4.120 0.002 0.000 0.301 84 V C -0.145 175.758 176.094 -0.318 0.000 1.034 84 V CA -0.804 61.303 62.300 -0.322 0.000 0.865 84 V CB 2.041 33.745 31.823 -0.198 0.000 0.995 84 V HN 0.444 nan 8.190 nan 0.000 0.424 85 I N 4.775 125.229 120.570 -0.193 0.000 2.291 85 I HA 0.406 4.577 4.170 0.002 0.000 0.290 85 I C 1.000 177.080 176.117 -0.062 0.000 1.050 85 I CA 0.341 61.584 61.300 -0.097 0.000 1.245 85 I CB 0.841 38.818 38.000 -0.039 0.000 1.405 85 I HN 0.696 nan 8.210 nan 0.000 0.478 86 G N 5.922 114.697 108.800 -0.042 0.000 2.525 86 G HA2 0.293 4.254 3.960 0.002 0.000 0.287 86 G HA3 0.293 4.254 3.960 0.002 0.000 0.287 86 G C 0.923 175.816 174.900 -0.011 0.000 1.350 86 G CA -0.482 44.601 45.100 -0.027 0.000 1.039 86 G HN 0.583 nan 8.290 nan 0.000 0.513 87 R N 0.175 120.671 120.500 -0.007 0.000 2.148 87 R HA -0.112 4.229 4.340 0.002 0.000 0.227 87 R C 2.304 178.609 176.300 0.007 0.000 1.103 87 R CA 1.251 57.351 56.100 -0.001 0.000 0.983 87 R CB -0.173 30.127 30.300 0.000 0.000 0.874 87 R HN 0.694 nan 8.270 nan 0.000 0.451 88 N N 0.818 119.525 118.700 0.013 0.000 2.289 88 N HA -0.173 4.569 4.740 0.002 0.000 0.184 88 N C 1.300 176.825 175.510 0.026 0.000 1.016 88 N CA 1.320 54.383 53.050 0.022 0.000 0.872 88 N CB -0.016 38.489 38.487 0.029 0.000 0.973 88 N HN 0.169 nan 8.380 nan 0.000 0.433 89 L N 0.038 121.276 121.223 0.024 0.000 2.537 89 L HA 0.339 4.681 4.340 0.002 0.000 0.224 89 L C 2.430 179.308 176.870 0.014 0.000 1.065 89 L CA 0.352 55.209 54.840 0.029 0.000 0.860 89 L CB -0.407 41.679 42.059 0.045 0.000 1.086 89 L HN 0.024 nan 8.230 nan 0.000 0.482 90 M N -0.634 118.968 119.600 0.003 0.000 2.296 90 M HA -0.134 4.348 4.480 0.002 0.000 0.265 90 M C 1.982 178.276 176.300 -0.010 0.000 1.064 90 M CA 1.862 57.156 55.300 -0.011 0.000 1.109 90 M CB -0.529 32.063 32.600 -0.014 0.000 1.396 90 M HN 0.406 nan 8.290 nan 0.000 0.430 91 T N -2.331 112.223 114.554 0.001 0.000 2.995 91 T HA -0.063 4.289 4.350 0.002 0.000 0.269 91 T C 1.686 176.390 174.700 0.007 0.000 1.091 91 T CA 0.561 62.664 62.100 0.004 0.000 1.128 91 T CB -0.131 68.742 68.868 0.009 0.000 0.891 91 T HN 0.296 nan 8.240 nan 0.000 0.492 92 Q N 1.579 121.386 119.800 0.011 0.000 2.119 92 Q HA 0.073 4.415 4.340 0.002 0.000 0.201 92 Q C 2.325 178.337 176.000 0.019 0.000 0.972 92 Q CA 1.240 57.055 55.803 0.020 0.000 0.847 92 Q CB -0.396 28.360 28.738 0.029 0.000 0.903 92 Q HN 0.872 nan 8.270 nan 0.000 0.433 93 I N -3.442 117.122 120.570 -0.010 0.000 3.855 93 I HA 0.395 4.566 4.170 0.002 0.000 0.327 93 I C 0.602 176.692 176.117 -0.046 0.000 1.359 93 I CA 0.255 61.528 61.300 -0.046 0.000 1.142 93 I CB -0.392 37.504 38.000 -0.173 0.000 1.041 93 I HN 0.093 nan 8.210 nan 0.000 0.403 94 G N 1.959 110.749 108.800 -0.015 0.000 2.338 94 G HA2 -0.320 3.642 3.960 0.002 0.000 0.296 94 G HA3 -0.320 3.642 3.960 0.002 0.000 0.296 94 G C 0.099 174.987 174.900 -0.020 0.000 1.040 94 G CA 0.226 45.320 45.100 -0.009 0.000 1.004 94 G HN 0.642 nan 8.290 nan 0.000 0.509 95 C N 2.119 121.402 119.300 -0.028 0.000 2.373 95 C HA 0.798 5.259 4.460 0.002 0.000 0.354 95 C C 1.208 176.193 174.990 -0.009 0.000 1.249 95 C CA 0.389 59.391 59.018 -0.027 0.000 1.784 95 C CB -0.723 26.995 27.740 -0.038 0.000 2.408 95 C HN 0.978 nan 8.230 nan 0.000 0.542 96 T N 4.209 118.762 114.554 -0.001 0.000 2.932 96 T HA 0.643 4.994 4.350 0.002 0.000 0.289 96 T C -0.801 173.913 174.700 0.023 0.000 1.039 96 T CA -0.863 61.243 62.100 0.011 0.000 1.024 96 T CB 1.485 70.359 68.868 0.009 0.000 1.090 96 T HN 0.514 nan 8.240 nan 0.000 0.496 97 L N 2.530 123.779 121.223 0.043 0.000 2.287 97 L HA 0.567 4.908 4.340 0.002 0.000 0.287 97 L C -0.886 176.056 176.870 0.119 0.000 1.022 97 L CA -0.476 54.410 54.840 0.077 0.000 0.814 97 L CB 0.758 42.867 42.059 0.083 0.000 1.217 97 L HN 0.707 nan 8.230 nan 0.000 0.420 98 N N 5.283 124.061 118.700 0.130 0.000 2.272 98 N HA 0.715 5.456 4.740 0.002 0.000 0.305 98 N C -1.100 174.555 175.510 0.242 0.000 1.103 98 N CA -0.139 52.979 53.050 0.112 0.000 0.791 98 N CB 2.488 40.997 38.487 0.037 0.000 1.356 98 N HN 0.522 nan 8.380 nan 0.000 0.486 99 F N 0.000 119.947 119.950 -0.005 0.000 2.286 99 F HA 0.000 4.529 4.527 0.004 0.000 0.279 99 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 99 F CB 0.000 38.992 39.000 -0.014 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574