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 3oar_1_Q DATA FIRST_RESID 3 DATA SEQUENCE KIRTLQGRVV SDKMEKSIVV AIERFVKHPI YGKFIKRTTK LHVHDENNEC DATA SEQUENCE GIGDVVEIRE CRPLSKTKSW TLVRVVEKAV 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.611 176.600 0.018 0.000 0.988 3 K CA 0.000 56.296 56.287 0.016 0.000 0.838 3 K CB 0.000 32.512 32.500 0.020 0.000 1.064 4 I N 0.584 121.166 120.570 0.020 0.000 4.019 4 I HA 0.411 4.581 4.170 0.000 0.000 0.257 4 I C 0.524 176.666 176.117 0.041 0.000 1.421 4 I CA -1.473 59.839 61.300 0.020 0.000 0.967 4 I CB 0.415 38.416 38.000 0.003 0.000 1.591 4 I HN 0.587 nan 8.210 nan 0.000 0.671 5 R N 1.664 122.193 120.500 0.049 0.000 2.513 5 R HA -0.015 4.325 4.340 0.000 0.000 0.333 5 R C -0.426 175.956 176.300 0.138 0.000 0.925 5 R CA 0.339 56.495 56.100 0.095 0.000 1.072 5 R CB -0.070 30.301 30.300 0.118 0.000 0.914 5 R HN 0.626 nan 8.270 nan 0.000 0.408 6 T N 5.437 120.061 114.554 0.116 0.000 2.821 6 T HA 0.276 4.626 4.350 0.000 0.000 0.307 6 T C -0.237 174.522 174.700 0.099 0.000 1.034 6 T CA -0.927 61.240 62.100 0.112 0.000 0.953 6 T CB 0.417 69.327 68.868 0.070 0.000 0.968 6 T HN 0.259 nan 8.240 nan 0.000 0.462 7 L N 4.218 125.508 121.223 0.112 0.000 2.292 7 L HA 0.469 4.809 4.340 0.000 0.000 0.284 7 L C 0.359 177.233 176.870 0.007 0.000 1.065 7 L CA -0.346 54.512 54.840 0.030 0.000 0.806 7 L CB 1.168 43.182 42.059 -0.074 0.000 1.175 7 L HN 0.771 nan 8.230 nan 0.000 0.431 8 Q N 1.614 121.412 119.800 -0.004 0.000 2.398 8 Q HA 0.609 4.949 4.340 0.000 0.000 0.251 8 Q C -0.136 175.851 176.000 -0.022 0.000 0.999 8 Q CA -0.135 55.665 55.803 -0.005 0.000 0.874 8 Q CB 1.588 30.328 28.738 0.002 0.000 1.215 8 Q HN 0.828 nan 8.270 nan 0.000 0.470 9 G N 2.186 110.970 108.800 -0.027 0.000 2.730 9 G HA2 0.622 4.582 3.960 0.000 0.000 0.289 9 G HA3 0.622 4.582 3.960 0.000 0.000 0.289 9 G C -1.605 173.280 174.900 -0.025 0.000 1.341 9 G CA -0.906 44.172 45.100 -0.037 0.000 0.932 9 G HN 0.541 nan 8.290 nan 0.000 0.481 10 R N 0.352 120.836 120.500 -0.026 0.000 2.480 10 R HA 0.553 4.893 4.340 0.000 0.000 0.306 10 R C -0.602 175.684 176.300 -0.024 0.000 0.958 10 R CA -0.493 55.596 56.100 -0.019 0.000 0.861 10 R CB 1.701 31.992 30.300 -0.014 0.000 1.171 10 R HN 0.326 nan 8.270 nan 0.000 0.445 11 V N 4.298 124.199 119.914 -0.021 0.000 2.901 11 V HA -0.008 4.112 4.120 0.000 0.000 0.307 11 V C 0.829 176.908 176.094 -0.025 0.000 1.084 11 V CA 0.361 62.646 62.300 -0.025 0.000 1.184 11 V CB 1.358 33.167 31.823 -0.023 0.000 0.941 11 V HN 0.777 nan 8.190 nan 0.000 0.493 12 V N 2.130 122.026 119.914 -0.030 0.000 3.777 12 V HA 0.290 4.411 4.120 0.000 0.000 0.285 12 V C 0.158 176.233 176.094 -0.033 0.000 1.668 12 V CA 0.761 63.045 62.300 -0.027 0.000 1.178 12 V CB 0.885 32.694 31.823 -0.023 0.000 0.962 12 V HN 0.966 nan 8.190 nan 0.000 0.411 13 S N 0.202 115.875 115.700 -0.045 0.000 2.775 13 S HA 0.461 4.931 4.470 0.000 0.000 0.277 13 S C -0.929 173.637 174.600 -0.056 0.000 1.156 13 S CA -0.123 58.044 58.200 -0.055 0.000 1.081 13 S CB 1.416 64.567 63.200 -0.082 0.000 1.054 13 S HN 0.292 nan 8.310 nan 0.000 0.482 14 D N 3.228 123.603 120.400 -0.043 0.000 3.035 14 D HA 0.409 5.049 4.640 0.000 0.000 0.290 14 D C 0.745 177.023 176.300 -0.036 0.000 1.360 14 D CA -0.262 53.715 54.000 -0.039 0.000 0.862 14 D CB 0.360 41.142 40.800 -0.030 0.000 1.078 14 D HN 0.387 nan 8.370 nan 0.000 0.487 15 K N -0.464 119.911 120.400 -0.041 0.000 2.424 15 K HA 0.260 4.580 4.320 0.000 0.000 0.198 15 K C 0.718 177.301 176.600 -0.029 0.000 1.190 15 K CA 0.227 56.495 56.287 -0.032 0.000 0.935 15 K CB 0.347 32.829 32.500 -0.030 0.000 1.087 15 K HN 0.278 nan 8.250 nan 0.000 0.524 16 M N 2.242 121.819 119.600 -0.037 0.000 2.235 16 M HA 0.100 4.580 4.480 0.000 0.000 0.351 16 M C 0.101 176.392 176.300 -0.016 0.000 1.178 16 M CA 0.135 55.421 55.300 -0.023 0.000 1.143 16 M CB 0.681 33.264 32.600 -0.028 0.000 1.530 16 M HN -0.115 nan 8.290 nan 0.000 0.461 17 E N 3.166 123.365 120.200 -0.002 0.000 2.328 17 E HA 0.012 4.362 4.350 0.000 0.000 0.265 17 E C -0.288 176.314 176.600 0.003 0.000 1.057 17 E CA 0.173 56.572 56.400 -0.001 0.000 0.916 17 E CB 0.113 29.820 29.700 0.010 0.000 0.993 17 E HN 0.542 nan 8.360 nan 0.000 0.446 18 K N 0.522 120.900 120.400 -0.038 0.000 3.230 18 K HA -0.165 4.155 4.320 0.000 0.000 0.285 18 K C -0.785 175.728 176.600 -0.145 0.000 1.196 18 K CA 0.893 57.114 56.287 -0.110 0.000 0.838 18 K CB -1.475 31.004 32.500 -0.035 0.000 1.262 18 K HN 0.746 nan 8.250 nan 0.000 0.492 19 S N -0.669 114.991 115.700 -0.067 0.000 2.597 19 S HA 0.749 5.219 4.470 0.000 0.000 0.274 19 S C -1.075 173.499 174.600 -0.043 0.000 1.132 19 S CA -0.948 57.241 58.200 -0.019 0.000 0.835 19 S CB 2.278 65.540 63.200 0.103 0.000 1.092 19 S HN 0.415 nan 8.310 nan 0.000 0.457 20 I N -1.339 119.203 120.570 -0.047 0.000 3.006 20 I HA 0.744 4.914 4.170 0.000 0.000 0.306 20 I C -1.652 174.389 176.117 -0.126 0.000 1.250 20 I CA -1.099 60.151 61.300 -0.083 0.000 0.996 20 I CB 1.523 39.489 38.000 -0.056 0.000 1.261 20 I HN 0.562 nan 8.210 nan 0.000 0.442 21 V N 4.977 124.790 119.914 -0.168 0.000 2.368 21 V HA 0.390 4.510 4.120 0.000 0.000 0.266 21 V C 0.216 176.267 176.094 -0.071 0.000 1.045 21 V CA -0.411 61.786 62.300 -0.172 0.000 0.899 21 V CB 1.130 32.828 31.823 -0.207 0.000 1.006 21 V HN 0.514 nan 8.190 nan 0.000 0.470 22 V N 4.574 124.460 119.914 -0.046 0.000 2.513 22 V HA 0.817 4.937 4.120 0.000 0.000 0.299 22 V C 0.362 176.418 176.094 -0.063 0.000 1.035 22 V CA -0.478 61.790 62.300 -0.053 0.000 0.889 22 V CB 1.855 33.642 31.823 -0.060 0.000 0.988 22 V HN 0.934 nan 8.190 nan 0.000 0.440 23 A N 5.153 127.940 122.820 -0.055 0.000 2.340 23 A HA 0.930 5.250 4.320 0.000 0.000 0.331 23 A C -1.092 176.454 177.584 -0.064 0.000 1.140 23 A CA -0.473 51.530 52.037 -0.057 0.000 0.801 23 A CB 0.976 19.955 19.000 -0.034 0.000 1.234 23 A HN 0.648 nan 8.150 nan 0.000 0.469 24 I N 1.568 122.094 120.570 -0.073 0.000 2.439 24 I HA 0.292 4.462 4.170 0.000 0.000 0.285 24 I C -0.096 175.997 176.117 -0.041 0.000 1.021 24 I CA 0.196 61.456 61.300 -0.066 0.000 1.091 24 I CB 1.891 39.828 38.000 -0.105 0.000 1.242 24 I HN 0.747 nan 8.210 nan 0.000 0.439 25 E N 6.341 126.531 120.200 -0.017 0.000 2.248 25 E HA 0.779 5.129 4.350 0.000 0.000 0.272 25 E C -0.507 176.109 176.600 0.028 0.000 1.008 25 E CA -0.823 55.577 56.400 -0.000 0.000 0.856 25 E CB 1.607 31.317 29.700 0.016 0.000 1.120 25 E HN 0.500 nan 8.360 nan 0.000 0.397 26 R N 0.786 121.303 120.500 0.028 0.000 2.766 26 R HA 0.501 4.841 4.340 0.000 0.000 0.270 26 R C -1.395 174.948 176.300 0.071 0.000 1.035 26 R CA -0.891 55.253 56.100 0.073 0.000 0.911 26 R CB 0.902 31.225 30.300 0.038 0.000 1.243 26 R HN 0.356 nan 8.270 nan 0.000 0.460 27 F N 1.070 121.005 119.950 -0.026 0.000 2.552 27 F HA 0.304 4.831 4.527 0.000 0.000 0.369 27 F C -0.430 175.423 175.800 0.088 0.000 1.112 27 F CA -0.743 57.245 58.000 -0.020 0.000 1.129 27 F CB 2.148 41.025 39.000 -0.204 0.000 1.360 27 F HN 0.290 nan 8.300 nan 0.000 0.473 28 V N 5.717 125.749 119.914 0.198 0.000 2.368 28 V HA 0.333 4.453 4.120 0.000 0.000 0.266 28 V C -0.020 176.291 176.094 0.362 0.000 1.045 28 V CA -0.683 61.763 62.300 0.242 0.000 0.899 28 V CB 0.711 32.589 31.823 0.092 0.000 1.006 28 V HN 0.511 nan 8.190 nan 0.000 0.470 29 K N 6.805 127.474 120.400 0.448 0.000 2.402 29 K HA -0.015 4.305 4.320 0.000 0.000 0.279 29 K C 0.243 176.850 176.600 0.012 0.000 1.082 29 K CA 0.529 56.831 56.287 0.026 0.000 1.080 29 K CB -0.429 31.986 32.500 -0.141 0.000 0.899 29 K HN 0.864 nan 8.250 nan 0.000 0.469 30 H N 6.044 125.083 119.070 -0.051 0.000 3.001 30 H HA -0.024 4.532 4.556 0.000 0.000 0.334 30 H C -1.669 173.624 175.328 -0.058 0.000 1.034 30 H CA -0.968 55.069 56.048 -0.019 0.000 1.420 30 H CB 0.851 30.634 29.762 0.036 0.000 1.405 30 H HN 0.536 nan 8.280 nan 0.000 0.593 31 P HA -0.226 nan 4.420 nan 0.000 0.203 31 P C 1.617 178.821 177.300 -0.160 0.000 1.087 31 P CA 1.946 64.840 63.100 -0.343 0.000 0.952 31 P CB 0.042 31.442 31.700 -0.500 0.000 0.758 32 I N -4.759 115.701 120.570 -0.183 0.000 2.928 32 I HA -0.097 4.073 4.170 0.000 0.000 0.266 32 I C 1.702 177.667 176.117 -0.254 0.000 1.234 32 I CA 1.415 62.546 61.300 -0.282 0.000 1.483 32 I CB -0.652 37.016 38.000 -0.554 0.000 1.097 32 I HN 0.045 nan 8.210 nan 0.000 0.455 33 Y N 0.903 121.371 120.300 0.280 0.000 2.512 33 Y HA 0.387 4.937 4.550 0.000 0.000 0.268 33 Y C 1.829 177.737 175.900 0.013 0.000 1.102 33 Y CA 0.114 58.243 58.100 0.049 0.000 1.261 33 Y CB 0.790 39.161 38.460 -0.149 0.000 1.250 33 Y HN 0.163 nan 8.280 nan 0.000 0.506 34 G N 1.736 110.643 108.800 0.177 0.000 2.171 34 G HA2 -0.246 3.714 3.960 0.000 0.000 0.238 34 G HA3 -0.246 3.714 3.960 0.000 0.000 0.238 34 G C -0.197 174.658 174.900 -0.076 0.000 1.039 34 G CA -0.011 45.091 45.100 0.004 0.000 0.759 34 G HN 0.172 nan 8.290 nan 0.000 0.501 35 K N -0.236 120.161 120.400 -0.005 0.000 2.207 35 K HA 0.628 4.948 4.320 0.000 0.000 0.255 35 K C -0.639 175.978 176.600 0.029 0.000 0.941 35 K CA -1.053 55.224 56.287 -0.017 0.000 0.825 35 K CB 0.628 33.142 32.500 0.024 0.000 1.119 35 K HN -0.085 nan 8.250 nan 0.000 0.430 36 F N 4.991 125.051 119.950 0.184 0.000 2.434 36 F HA 0.254 4.781 4.527 0.000 0.000 0.358 36 F C 0.749 176.607 175.800 0.096 0.000 1.136 36 F CA -0.643 57.520 58.000 0.271 0.000 1.157 36 F CB 0.045 39.344 39.000 0.499 0.000 1.167 36 F HN 0.356 nan 8.300 nan 0.000 0.539 37 I N 2.950 123.564 120.570 0.074 0.000 2.648 37 I HA 0.488 4.658 4.170 0.000 0.000 0.304 37 I C -0.418 175.312 176.117 -0.645 0.000 1.009 37 I CA -0.936 60.227 61.300 -0.229 0.000 1.114 37 I CB 1.313 39.289 38.000 -0.040 0.000 1.293 37 I HN 0.148 nan 8.210 nan 0.000 0.449 38 K N 4.124 124.170 120.400 -0.590 0.000 2.295 38 K HA 0.379 4.699 4.320 0.000 0.000 0.270 38 K C -0.639 175.816 176.600 -0.242 0.000 1.011 38 K CA -0.324 55.660 56.287 -0.505 0.000 0.953 38 K CB 0.981 33.320 32.500 -0.268 0.000 0.956 38 K HN 0.586 nan 8.250 nan 0.000 0.477 39 R N -0.201 120.198 120.500 -0.170 0.000 2.651 39 R HA 0.291 4.631 4.340 0.000 0.000 0.278 39 R C -1.124 175.142 176.300 -0.056 0.000 1.010 39 R CA -0.395 55.654 56.100 -0.085 0.000 0.896 39 R CB 1.693 31.956 30.300 -0.061 0.000 1.211 39 R HN 0.814 nan 8.270 nan 0.000 0.456 40 T N -1.286 113.242 114.554 -0.042 0.000 2.912 40 T HA 0.747 5.097 4.350 0.000 0.000 0.288 40 T C -0.679 173.997 174.700 -0.039 0.000 1.030 40 T CA -0.692 61.386 62.100 -0.037 0.000 1.020 40 T CB 1.961 70.811 68.868 -0.030 0.000 1.056 40 T HN 0.381 nan 8.240 nan 0.000 0.480 41 T N 2.299 116.822 114.554 -0.051 0.000 2.949 41 T HA 0.421 4.771 4.350 0.000 0.000 0.300 41 T C -0.735 173.916 174.700 -0.082 0.000 0.988 41 T CA -0.943 61.117 62.100 -0.067 0.000 0.993 41 T CB 1.071 69.888 68.868 -0.085 0.000 0.984 41 T HN 0.623 nan 8.240 nan 0.000 0.442 42 K N 3.095 123.460 120.400 -0.057 0.000 2.266 42 K HA 0.460 4.780 4.320 0.000 0.000 0.274 42 K C -0.931 175.655 176.600 -0.023 0.000 1.090 42 K CA -0.778 55.492 56.287 -0.028 0.000 0.925 42 K CB 0.623 33.135 32.500 0.020 0.000 1.225 42 K HN 0.214 nan 8.250 nan 0.000 0.458 43 L N 3.580 124.753 121.223 -0.083 0.000 2.282 43 L HA 0.211 4.551 4.340 0.000 0.000 0.288 43 L C -0.197 176.730 176.870 0.095 0.000 1.033 43 L CA -0.611 54.147 54.840 -0.137 0.000 0.807 43 L CB 0.640 42.372 42.059 -0.545 0.000 1.209 43 L HN 0.468 nan 8.230 nan 0.000 0.423 44 H N 2.748 121.796 119.070 -0.037 0.000 2.944 44 H HA 0.407 4.963 4.556 0.000 0.000 0.278 44 H C -0.384 175.012 175.328 0.113 0.000 1.083 44 H CA -0.271 55.801 56.048 0.040 0.000 1.479 44 H CB 0.348 30.150 29.762 0.067 0.000 1.486 44 H HN 0.223 nan 8.280 nan 0.000 0.493 45 V N 3.380 123.396 119.914 0.169 0.000 2.815 45 V HA 0.269 4.389 4.120 0.000 0.000 0.314 45 V C -0.165 176.044 176.094 0.192 0.000 1.064 45 V CA -0.994 61.432 62.300 0.209 0.000 0.952 45 V CB 1.960 33.867 31.823 0.140 0.000 1.020 45 V HN 0.853 nan 8.190 nan 0.000 0.439 46 H N 1.980 121.112 119.070 0.104 0.000 2.547 46 H HA 0.669 5.225 4.556 0.000 0.000 0.342 46 H C -1.493 173.865 175.328 0.051 0.000 1.048 46 H CA -0.691 55.396 56.048 0.065 0.000 1.204 46 H CB 1.572 31.375 29.762 0.069 0.000 1.493 46 H HN 0.795 nan 8.280 nan 0.000 0.511 47 D N 4.200 124.327 120.400 -0.455 0.000 2.420 47 D HA 0.098 4.738 4.640 0.000 0.000 0.255 47 D C 0.433 176.464 176.300 -0.448 0.000 1.185 47 D CA -0.717 53.069 54.000 -0.356 0.000 0.904 47 D CB 1.403 42.123 40.800 -0.134 0.000 1.102 47 D HN 0.519 nan 8.370 nan 0.000 0.534 48 E N 1.684 121.610 120.200 -0.457 0.000 2.160 48 E HA -0.196 4.154 4.350 0.000 0.000 0.195 48 E C 0.897 177.442 176.600 -0.093 0.000 0.991 48 E CA 0.766 57.059 56.400 -0.178 0.000 0.810 48 E CB -0.049 29.670 29.700 0.033 0.000 0.742 48 E HN 0.614 nan 8.360 nan 0.000 0.466 49 N N 0.892 119.546 118.700 -0.077 0.000 2.094 49 N HA -0.169 4.571 4.740 0.000 0.000 0.191 49 N C 0.214 175.693 175.510 -0.052 0.000 1.023 49 N CA 0.853 53.876 53.050 -0.044 0.000 0.857 49 N CB -0.030 38.440 38.487 -0.029 0.000 1.013 49 N HN 0.080 nan 8.380 nan 0.000 0.426 50 N N -0.020 118.632 118.700 -0.080 0.000 2.741 50 N HA -0.170 4.570 4.740 0.000 0.000 0.250 50 N C 0.086 175.569 175.510 -0.044 0.000 1.115 50 N CA 0.862 53.871 53.050 -0.068 0.000 0.724 50 N CB -0.910 37.542 38.487 -0.057 0.000 1.090 50 N HN 0.557 nan 8.380 nan 0.000 0.558 51 E N -0.070 120.107 120.200 -0.038 0.000 2.077 51 E HA -0.165 4.185 4.350 0.000 0.000 0.193 51 E C 1.832 178.416 176.600 -0.026 0.000 0.989 51 E CA 1.258 57.643 56.400 -0.025 0.000 0.800 51 E CB -0.792 28.897 29.700 -0.018 0.000 0.746 51 E HN 0.695 nan 8.360 nan 0.000 0.452 52 C N 0.447 119.727 119.300 -0.032 0.000 0.171 52 C HA -0.098 4.362 4.460 0.000 0.000 0.017 52 C C 1.424 176.400 174.990 -0.024 0.000 0.171 52 C CA 0.282 59.282 59.018 -0.031 0.000 0.499 52 C CB -1.814 25.901 27.740 -0.040 0.000 3.212 52 C HN 0.998 nan 8.230 nan 0.000 1.118 53 G N -0.052 108.733 108.800 -0.025 0.000 3.035 53 G HA2 0.286 4.246 3.960 0.000 0.000 0.674 53 G HA3 0.286 4.246 3.960 0.000 0.000 0.674 53 G C -0.663 174.226 174.900 -0.019 0.000 1.159 53 G CA -0.013 45.075 45.100 -0.020 0.000 1.098 53 G HN 2.280 nan 8.290 nan 0.000 0.473 54 I N 1.966 122.524 120.570 -0.021 0.000 2.826 54 I HA 0.350 4.520 4.170 0.000 0.000 0.295 54 I C 1.474 177.581 176.117 -0.015 0.000 1.213 54 I CA 2.407 63.695 61.300 -0.020 0.000 1.436 54 I CB 0.532 38.520 38.000 -0.020 0.000 1.348 54 I HN 2.234 nan 8.210 nan 0.000 0.570 55 G N 4.505 113.296 108.800 -0.015 0.000 2.313 55 G HA2 -0.246 3.714 3.960 0.000 0.000 0.215 55 G HA3 -0.246 3.714 3.960 0.000 0.000 0.215 55 G C 0.085 174.979 174.900 -0.010 0.000 1.023 55 G CA 0.119 45.212 45.100 -0.011 0.000 0.626 55 G HN 0.682 nan 8.290 nan 0.000 0.503 56 D N 0.090 120.483 120.400 -0.011 0.000 2.312 56 D HA 0.475 5.115 4.640 0.000 0.000 0.244 56 D C 0.511 176.806 176.300 -0.009 0.000 1.328 56 D CA 0.299 54.293 54.000 -0.009 0.000 0.965 56 D CB 0.808 41.602 40.800 -0.010 0.000 1.140 56 D HN 0.387 nan 8.370 nan 0.000 0.523 57 V N 0.371 120.281 119.914 -0.007 0.000 2.540 57 V HA 0.461 4.581 4.120 0.000 0.000 0.302 57 V C 0.074 176.166 176.094 -0.003 0.000 1.035 57 V CA -0.700 61.596 62.300 -0.006 0.000 0.873 57 V CB 1.652 33.473 31.823 -0.004 0.000 0.992 57 V HN 0.448 nan 8.190 nan 0.000 0.428 58 V N 1.902 121.814 119.914 -0.003 0.000 3.204 58 V HA 0.905 5.025 4.120 0.000 0.000 0.316 58 V C -0.668 175.434 176.094 0.013 0.000 1.160 58 V CA -0.915 61.388 62.300 0.005 0.000 1.044 58 V CB 2.115 33.941 31.823 0.005 0.000 1.136 58 V HN 0.871 nan 8.190 nan 0.000 0.455 59 E N 2.067 122.283 120.200 0.028 0.000 2.402 59 E HA 0.504 4.855 4.350 0.000 0.000 0.244 59 E C -0.843 175.803 176.600 0.077 0.000 0.945 59 E CA -0.591 55.836 56.400 0.045 0.000 0.774 59 E CB 0.969 30.693 29.700 0.041 0.000 1.296 59 E HN 0.971 nan 8.360 nan 0.000 0.414 60 I N 1.963 122.594 120.570 0.102 0.000 2.460 60 I HA 0.690 4.860 4.170 0.000 0.000 0.298 60 I C -0.523 175.798 176.117 0.340 0.000 0.989 60 I CA -0.955 60.461 61.300 0.193 0.000 1.173 60 I CB 1.491 39.592 38.000 0.168 0.000 1.338 60 I HN 0.577 nan 8.210 nan 0.000 0.456 61 R N 3.617 124.339 120.500 0.370 0.000 2.873 61 R HA 0.568 4.908 4.340 0.000 0.000 0.264 61 R C -0.798 175.583 176.300 0.135 0.000 1.026 61 R CA -0.838 55.451 56.100 0.315 0.000 1.002 61 R CB 1.860 32.226 30.300 0.109 0.000 1.174 61 R HN 0.784 nan 8.270 nan 0.000 0.488 62 E N 1.083 120.946 120.200 -0.562 0.000 2.301 62 E HA 0.324 4.674 4.350 0.000 0.000 0.275 62 E C -0.604 175.662 176.600 -0.557 0.000 1.030 62 E CA -0.764 54.873 56.400 -1.272 0.000 0.852 62 E CB 0.983 29.677 29.700 -1.676 0.000 1.060 62 E HN 0.778 nan 8.360 nan 0.000 0.401 63 C N 2.370 121.388 119.300 -0.471 0.000 3.274 63 C HA 0.637 5.098 4.460 0.000 0.000 0.371 63 C C -0.053 174.811 174.990 -0.210 0.000 2.432 63 C CA -1.164 57.707 59.018 -0.244 0.000 1.291 63 C CB 0.150 27.808 27.740 -0.136 0.000 2.851 63 C HN 1.028 nan 8.230 nan 0.000 0.456 64 R N 2.026 122.444 120.500 -0.136 0.000 2.590 64 R HA 0.381 4.721 4.340 0.000 0.000 0.274 64 R C -2.270 173.972 176.300 -0.097 0.000 1.061 64 R CA -0.210 55.826 56.100 -0.106 0.000 1.081 64 R CB 0.183 30.435 30.300 -0.080 0.000 0.984 64 R HN 0.617 nan 8.270 nan 0.000 0.448 65 P HA -0.086 nan 4.420 nan 0.000 0.261 65 P C -0.101 177.169 177.300 -0.050 0.000 1.183 65 P CA 0.506 63.578 63.100 -0.047 0.000 0.761 65 P CB 0.466 32.147 31.700 -0.032 0.000 0.785 66 L N 1.611 122.809 121.223 -0.043 0.000 2.556 66 L HA 0.116 4.456 4.340 0.000 0.000 0.226 66 L C 0.939 177.790 176.870 -0.031 0.000 1.089 66 L CA 0.442 55.235 54.840 -0.079 0.000 0.864 66 L CB -0.034 41.933 42.059 -0.152 0.000 1.067 66 L HN 0.527 nan 8.230 nan 0.000 0.477 67 S N -1.690 114.014 115.700 0.007 0.000 2.688 67 S HA 0.102 4.572 4.470 0.000 0.000 0.269 67 S C -0.805 173.816 174.600 0.035 0.000 1.060 67 S CA -1.074 57.141 58.200 0.025 0.000 0.844 67 S CB 1.289 64.515 63.200 0.044 0.000 1.095 67 S HN 0.086 nan 8.310 nan 0.000 0.466 68 K N 1.752 122.170 120.400 0.029 0.000 2.320 68 K HA 0.140 4.460 4.320 0.000 0.000 0.269 68 K C 1.058 177.678 176.600 0.032 0.000 1.182 68 K CA 1.562 57.864 56.287 0.024 0.000 1.190 68 K CB -1.285 31.227 32.500 0.020 0.000 0.850 68 K HN 1.546 nan 8.250 nan 0.000 0.467 69 T N -0.479 114.088 114.554 0.023 0.000 6.612 69 T HA -0.177 4.173 4.350 0.000 0.000 0.283 69 T C -0.134 174.617 174.700 0.085 0.000 2.163 69 T CA 0.321 62.413 62.100 -0.014 0.000 3.679 69 T CB -1.169 67.617 68.868 -0.137 0.000 0.943 69 T HN 0.631 nan 8.240 nan 0.000 0.647 70 K N 1.868 122.356 120.400 0.146 0.000 2.250 70 K HA 0.614 4.934 4.320 0.000 0.000 0.285 70 K C -0.105 176.589 176.600 0.156 0.000 1.097 70 K CA 0.195 56.605 56.287 0.205 0.000 0.913 70 K CB 0.816 33.419 32.500 0.172 0.000 1.179 70 K HN 0.327 nan 8.250 nan 0.000 0.462 71 S N 2.349 118.199 115.700 0.249 0.000 2.952 71 S HA 0.190 4.660 4.470 0.000 0.000 0.251 71 S C -1.158 173.418 174.600 -0.041 0.000 1.021 71 S CA -0.664 57.590 58.200 0.091 0.000 1.067 71 S CB 0.212 63.433 63.200 0.035 0.000 1.002 71 S HN 0.472 nan 8.310 nan 0.000 0.574 72 W N 0.084 121.413 121.300 0.047 0.000 3.031 72 W HA 0.646 5.306 4.660 0.000 0.000 0.337 72 W C -0.172 176.396 176.519 0.081 0.000 1.187 72 W CA -0.535 56.843 57.345 0.054 0.000 1.166 72 W CB 1.223 30.718 29.460 0.058 0.000 1.437 72 W HN -0.164 nan 8.180 nan 0.000 0.551 73 T N 2.345 117.080 114.554 0.300 0.000 2.886 73 T HA 0.458 4.808 4.350 0.000 0.000 0.292 73 T C -1.469 173.351 174.700 0.200 0.000 1.012 73 T CA -0.650 61.595 62.100 0.241 0.000 0.982 73 T CB 0.648 69.623 68.868 0.178 0.000 1.018 73 T HN 0.337 nan 8.240 nan 0.000 0.451 74 L N 6.691 128.005 121.223 0.152 0.000 2.462 74 L HA 0.351 4.691 4.340 0.000 0.000 0.272 74 L C 1.057 177.975 176.870 0.079 0.000 1.166 74 L CA 0.632 55.529 54.840 0.094 0.000 0.880 74 L CB 0.752 42.836 42.059 0.043 0.000 1.142 74 L HN 0.581 nan 8.230 nan 0.000 0.473 75 V N 2.926 122.885 119.914 0.074 0.000 3.572 75 V HA 0.478 4.598 4.120 0.000 0.000 0.260 75 V C 0.175 176.293 176.094 0.041 0.000 1.324 75 V CA 0.452 62.787 62.300 0.059 0.000 1.068 75 V CB -0.272 31.590 31.823 0.065 0.000 0.837 75 V HN 0.935 nan 8.190 nan 0.000 0.450 76 R N -0.789 119.733 120.500 0.037 0.000 2.907 76 R HA 0.628 4.968 4.340 0.000 0.000 0.246 76 R C -2.094 174.218 176.300 0.020 0.000 1.082 76 R CA -0.599 55.516 56.100 0.025 0.000 1.003 76 R CB 1.245 31.559 30.300 0.024 0.000 1.261 76 R HN -0.050 nan 8.270 nan 0.000 0.474 77 V N 3.042 122.964 119.914 0.012 0.000 2.617 77 V HA 0.431 4.551 4.120 0.000 0.000 0.298 77 V C 0.676 176.774 176.094 0.007 0.000 1.048 77 V CA -0.422 61.882 62.300 0.008 0.000 0.964 77 V CB 1.539 33.363 31.823 0.002 0.000 1.004 77 V HN 0.679 nan 8.190 nan 0.000 0.466 78 V N 2.233 122.150 119.914 0.005 0.000 6.922 78 V HA 0.290 4.410 4.120 0.000 0.000 0.263 78 V C -0.035 176.060 176.094 0.001 0.000 1.682 78 V CA -0.804 61.498 62.300 0.003 0.000 0.590 78 V CB 0.090 31.915 31.823 0.004 0.000 1.604 78 V HN 0.867 nan 8.190 nan 0.000 0.353 79 E N 1.642 121.842 120.200 -0.000 0.000 2.463 79 E HA -0.007 4.343 4.350 0.000 0.000 0.248 79 E C 0.855 177.453 176.600 -0.003 0.000 1.106 79 E CA 0.082 56.481 56.400 -0.002 0.000 0.946 79 E CB 0.064 29.762 29.700 -0.002 0.000 0.971 79 E HN 0.562 nan 8.360 nan 0.000 0.478 80 K N 3.443 123.841 120.400 -0.003 0.000 2.021 80 K HA 0.149 4.470 4.320 0.000 0.000 0.205 80 K C 0.881 177.478 176.600 -0.005 0.000 1.047 80 K CA 0.393 56.677 56.287 -0.005 0.000 0.943 80 K CB -0.289 32.208 32.500 -0.005 0.000 0.725 80 K HN 0.446 nan 8.250 nan 0.000 0.439 81 A N 0.450 123.267 122.820 -0.004 0.000 6.923 81 A HA -0.054 4.266 4.320 0.000 0.000 0.267 81 A C 0.036 177.618 177.584 -0.005 0.000 2.116 81 A CA 0.583 52.617 52.037 -0.004 0.000 0.821 81 A CB -1.129 17.869 19.000 -0.004 0.000 1.086 81 A HN 0.692 nan 8.150 nan 0.000 0.409 82 V N 0.000 119.911 119.914 -0.004 0.000 2.409 82 V HA 0.000 4.120 4.120 0.000 0.000 0.244 82 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 82 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 82 V HN 0.000 nan 8.190 nan 0.000 0.556