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 3ora_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 0.000 176.613 176.600 0.021 0.000 0.988 3 K CA 0.000 56.298 56.287 0.018 0.000 0.838 3 K CB 0.000 32.512 32.500 0.020 0.000 1.064 4 I N 0.798 121.380 120.570 0.021 0.000 3.950 4 I HA 0.355 4.525 4.170 0.000 0.000 0.217 4 I C 0.721 176.864 176.117 0.043 0.000 1.498 4 I CA -1.333 59.980 61.300 0.022 0.000 0.801 4 I CB 0.178 38.181 38.000 0.006 0.000 1.804 4 I HN 0.588 nan 8.210 nan 0.000 0.837 5 R N 1.673 122.205 120.500 0.053 0.000 2.488 5 R HA -0.011 4.329 4.340 0.000 0.000 0.317 5 R C -0.407 175.977 176.300 0.140 0.000 0.941 5 R CA 0.312 56.473 56.100 0.101 0.000 1.076 5 R CB -0.042 30.336 30.300 0.130 0.000 0.917 5 R HN 0.637 nan 8.270 nan 0.000 0.407 6 T N 5.181 119.806 114.554 0.118 0.000 2.821 6 T HA 0.294 4.644 4.350 0.000 0.000 0.307 6 T C -0.301 174.458 174.700 0.098 0.000 1.034 6 T CA -0.936 61.229 62.100 0.108 0.000 0.953 6 T CB 0.462 69.370 68.868 0.067 0.000 0.968 6 T HN 0.244 nan 8.240 nan 0.000 0.462 7 L N 4.061 125.350 121.223 0.109 0.000 2.289 7 L HA 0.505 4.845 4.340 0.000 0.000 0.285 7 L C 0.243 177.118 176.870 0.008 0.000 1.049 7 L CA -0.451 54.406 54.840 0.028 0.000 0.804 7 L CB 1.306 43.320 42.059 -0.074 0.000 1.195 7 L HN 0.778 nan 8.230 nan 0.000 0.428 8 Q N 1.378 121.174 119.800 -0.006 0.000 2.372 8 Q HA 0.642 4.982 4.340 0.000 0.000 0.259 8 Q C -0.222 175.763 176.000 -0.025 0.000 0.993 8 Q CA -0.183 55.616 55.803 -0.006 0.000 0.854 8 Q CB 1.776 30.516 28.738 0.003 0.000 1.231 8 Q HN 0.839 nan 8.270 nan 0.000 0.462 9 G N 2.249 111.031 108.800 -0.030 0.000 2.798 9 G HA2 0.639 4.599 3.960 0.000 0.000 0.286 9 G HA3 0.639 4.599 3.960 0.000 0.000 0.286 9 G C -1.652 173.230 174.900 -0.029 0.000 1.389 9 G CA -0.864 44.211 45.100 -0.041 0.000 0.894 9 G HN 0.533 nan 8.290 nan 0.000 0.488 10 R N 0.306 120.786 120.500 -0.032 0.000 2.513 10 R HA 0.555 4.895 4.340 0.000 0.000 0.301 10 R C -0.417 175.865 176.300 -0.030 0.000 0.968 10 R CA -0.483 55.602 56.100 -0.025 0.000 0.872 10 R CB 1.803 32.092 30.300 -0.019 0.000 1.177 10 R HN 0.366 nan 8.270 nan 0.000 0.444 11 V N 3.627 123.524 119.914 -0.028 0.000 3.484 11 V HA 0.006 4.127 4.120 0.000 0.000 0.304 11 V C 0.924 176.998 176.094 -0.033 0.000 1.116 11 V CA 0.362 62.643 62.300 -0.033 0.000 1.187 11 V CB 1.361 33.167 31.823 -0.028 0.000 1.062 11 V HN 0.761 nan 8.190 nan 0.000 0.489 12 V N 0.402 120.293 119.914 -0.039 0.000 4.472 12 V HA 0.211 4.331 4.120 0.000 0.000 0.397 12 V C -0.016 176.053 176.094 -0.043 0.000 1.823 12 V CA 0.745 63.024 62.300 -0.036 0.000 1.781 12 V CB 0.486 32.289 31.823 -0.034 0.000 1.044 12 V HN 1.013 nan 8.190 nan 0.000 0.401 13 S N 0.405 116.071 115.700 -0.055 0.000 2.571 13 S HA 0.404 4.874 4.470 0.000 0.000 0.238 13 S C -0.780 173.784 174.600 -0.061 0.000 1.153 13 S CA -0.039 58.123 58.200 -0.063 0.000 1.141 13 S CB 1.210 64.352 63.200 -0.096 0.000 1.133 13 S HN 0.324 nan 8.310 nan 0.000 0.464 14 D N 3.211 123.584 120.400 -0.044 0.000 2.894 14 D HA 0.366 5.006 4.640 0.000 0.000 0.248 14 D C 1.029 177.309 176.300 -0.034 0.000 1.291 14 D CA -0.099 53.878 54.000 -0.038 0.000 0.840 14 D CB 0.351 41.133 40.800 -0.030 0.000 1.044 14 D HN 0.360 nan 8.370 nan 0.000 0.484 15 K N -0.438 119.939 120.400 -0.039 0.000 2.312 15 K HA 0.225 4.545 4.320 0.000 0.000 0.206 15 K C 0.925 177.512 176.600 -0.023 0.000 1.121 15 K CA 0.177 56.447 56.287 -0.028 0.000 0.923 15 K CB -0.092 32.392 32.500 -0.027 0.000 1.162 15 K HN 0.251 nan 8.250 nan 0.000 0.478 16 M N 2.347 121.930 119.600 -0.028 0.000 2.250 16 M HA -0.018 4.463 4.480 0.000 0.000 0.325 16 M C 0.201 176.497 176.300 -0.007 0.000 1.084 16 M CA 0.654 55.948 55.300 -0.011 0.000 1.161 16 M CB 0.306 32.902 32.600 -0.006 0.000 1.481 16 M HN -0.031 nan 8.290 nan 0.000 0.449 17 E N 2.904 123.109 120.200 0.008 0.000 2.220 17 E HA 0.052 4.402 4.350 0.000 0.000 0.272 17 E C -0.194 176.411 176.600 0.009 0.000 1.099 17 E CA 0.043 56.447 56.400 0.007 0.000 0.907 17 E CB 0.259 29.971 29.700 0.019 0.000 1.022 17 E HN 0.532 nan 8.360 nan 0.000 0.428 18 K N 0.257 120.635 120.400 -0.038 0.000 3.391 18 K HA -0.165 4.155 4.320 0.000 0.000 0.307 18 K C -0.517 175.973 176.600 -0.184 0.000 1.304 18 K CA 1.015 57.226 56.287 -0.127 0.000 0.904 18 K CB -1.414 31.051 32.500 -0.059 0.000 1.293 18 K HN 0.702 nan 8.250 nan 0.000 0.470 19 S N -0.345 115.319 115.700 -0.061 0.000 2.565 19 S HA 0.819 5.289 4.470 0.000 0.000 0.269 19 S C -0.641 173.939 174.600 -0.033 0.000 1.153 19 S CA -0.964 57.230 58.200 -0.009 0.000 0.835 19 S CB 2.540 65.810 63.200 0.117 0.000 1.122 19 S HN 0.395 nan 8.310 nan 0.000 0.462 20 I N -1.556 118.991 120.570 -0.039 0.000 2.994 20 I HA 0.801 4.971 4.170 0.000 0.000 0.306 20 I C -1.768 174.272 176.117 -0.129 0.000 1.195 20 I CA -1.324 59.929 61.300 -0.079 0.000 1.001 20 I CB 1.917 39.884 38.000 -0.055 0.000 1.244 20 I HN 0.494 nan 8.210 nan 0.000 0.437 21 V N 4.578 124.386 119.914 -0.175 0.000 2.350 21 V HA 0.438 4.558 4.120 0.000 0.000 0.276 21 V C 0.107 176.142 176.094 -0.100 0.000 1.028 21 V CA -0.442 61.737 62.300 -0.202 0.000 0.860 21 V CB 1.336 32.991 31.823 -0.280 0.000 0.990 21 V HN 0.516 nan 8.190 nan 0.000 0.453 22 V N 4.092 123.961 119.914 -0.075 0.000 2.628 22 V HA 0.855 4.975 4.120 0.000 0.000 0.306 22 V C 0.291 176.339 176.094 -0.077 0.000 1.045 22 V CA -0.530 61.729 62.300 -0.069 0.000 0.905 22 V CB 1.920 33.702 31.823 -0.068 0.000 0.997 22 V HN 0.956 nan 8.190 nan 0.000 0.436 23 A N 4.718 127.498 122.820 -0.066 0.000 2.340 23 A HA 0.944 5.264 4.320 0.000 0.000 0.331 23 A C -1.138 176.404 177.584 -0.071 0.000 1.140 23 A CA -0.483 51.515 52.037 -0.066 0.000 0.801 23 A CB 1.016 19.989 19.000 -0.045 0.000 1.234 23 A HN 0.647 nan 8.150 nan 0.000 0.469 24 I N 1.481 122.003 120.570 -0.080 0.000 2.410 24 I HA 0.302 4.472 4.170 0.000 0.000 0.286 24 I C -0.044 176.044 176.117 -0.048 0.000 1.009 24 I CA 0.118 61.376 61.300 -0.071 0.000 1.111 24 I CB 1.881 39.819 38.000 -0.105 0.000 1.262 24 I HN 0.721 nan 8.210 nan 0.000 0.443 25 E N 6.292 126.476 120.200 -0.027 0.000 2.277 25 E HA 0.725 5.075 4.350 0.000 0.000 0.274 25 E C -0.403 176.204 176.600 0.011 0.000 1.022 25 E CA -0.739 55.650 56.400 -0.019 0.000 0.853 25 E CB 1.437 31.134 29.700 -0.004 0.000 1.086 25 E HN 0.512 nan 8.360 nan 0.000 0.397 26 R N 1.033 121.532 120.500 -0.002 0.000 2.810 26 R HA 0.547 4.887 4.340 0.000 0.000 0.266 26 R C -1.309 175.014 176.300 0.039 0.000 1.061 26 R CA -0.909 55.226 56.100 0.059 0.000 0.943 26 R CB 0.973 31.293 30.300 0.035 0.000 1.237 26 R HN 0.327 nan 8.270 nan 0.000 0.459 27 F N 0.859 120.820 119.950 0.019 0.000 2.577 27 F HA 0.329 4.856 4.527 0.000 0.000 0.344 27 F C -0.593 175.313 175.800 0.177 0.000 1.145 27 F CA -0.728 57.309 58.000 0.062 0.000 0.996 27 F CB 2.339 41.296 39.000 -0.072 0.000 1.248 27 F HN 0.292 nan 8.300 nan 0.000 0.447 28 V N 5.929 126.007 119.914 0.273 0.000 2.328 28 V HA 0.413 4.533 4.120 0.000 0.000 0.278 28 V C -0.130 176.136 176.094 0.287 0.000 1.021 28 V CA -0.816 61.633 62.300 0.249 0.000 0.838 28 V CB 0.871 32.741 31.823 0.077 0.000 0.999 28 V HN 0.559 nan 8.190 nan 0.000 0.447 29 K N 6.518 127.085 120.400 0.279 0.000 2.255 29 K HA -0.049 4.271 4.320 0.000 0.000 0.269 29 K C 0.310 176.888 176.600 -0.037 0.000 1.158 29 K CA 0.573 56.755 56.287 -0.176 0.000 1.155 29 K CB -0.796 31.521 32.500 -0.305 0.000 0.889 29 K HN 0.878 nan 8.250 nan 0.000 0.440 30 H N 5.800 124.823 119.070 -0.077 0.000 3.167 30 H HA -0.055 4.501 4.556 0.000 0.000 0.306 30 H C -1.710 173.575 175.328 -0.071 0.000 0.965 30 H CA -1.061 54.966 56.048 -0.035 0.000 1.408 30 H CB 0.733 30.508 29.762 0.021 0.000 1.406 30 H HN 0.498 nan 8.280 nan 0.000 0.576 31 P HA -0.218 nan 4.420 nan 0.000 0.205 31 P C 1.794 179.117 177.300 0.038 0.000 1.164 31 P CA 2.079 65.134 63.100 -0.075 0.000 0.938 31 P CB 0.071 31.650 31.700 -0.201 0.000 0.777 32 I N -4.064 116.534 120.570 0.048 0.000 2.394 32 I HA -0.181 3.989 4.170 0.000 0.000 0.251 32 I C 1.925 177.875 176.117 -0.278 0.000 1.136 32 I CA 1.801 62.960 61.300 -0.234 0.000 1.425 32 I CB -0.850 36.816 38.000 -0.557 0.000 1.079 32 I HN 0.011 nan 8.210 nan 0.000 0.425 33 Y N 1.003 121.329 120.300 0.042 0.000 2.430 33 Y HA 0.367 4.917 4.550 0.000 0.000 0.248 33 Y C 1.789 177.633 175.900 -0.093 0.000 1.108 33 Y CA 0.064 58.084 58.100 -0.134 0.000 1.264 33 Y CB 0.764 39.002 38.460 -0.369 0.000 1.172 33 Y HN 0.261 nan 8.280 nan 0.000 0.520 34 G N 1.952 110.805 108.800 0.088 0.000 2.273 34 G HA2 -0.295 3.665 3.960 0.000 0.000 0.280 34 G HA3 -0.295 3.665 3.960 0.000 0.000 0.280 34 G C -0.083 174.761 174.900 -0.094 0.000 1.047 34 G CA 0.202 45.286 45.100 -0.027 0.000 0.869 34 G HN 0.236 nan 8.290 nan 0.000 0.502 35 K N -0.358 120.023 120.400 -0.032 0.000 2.207 35 K HA 0.580 4.900 4.320 0.000 0.000 0.255 35 K C -0.558 176.061 176.600 0.032 0.000 0.941 35 K CA -1.085 55.190 56.287 -0.019 0.000 0.825 35 K CB 0.604 33.122 32.500 0.029 0.000 1.119 35 K HN -0.084 nan 8.250 nan 0.000 0.430 36 F N 5.306 125.380 119.950 0.207 0.000 2.462 36 F HA 0.217 4.744 4.527 0.000 0.000 0.360 36 F C 0.742 176.732 175.800 0.316 0.000 1.134 36 F CA -0.451 57.755 58.000 0.343 0.000 1.148 36 F CB -0.004 39.243 39.000 0.411 0.000 1.147 36 F HN 0.332 nan 8.300 nan 0.000 0.550 37 I N 2.765 123.474 120.570 0.232 0.000 2.693 37 I HA 0.494 4.665 4.170 0.000 0.000 0.303 37 I C -0.472 175.279 176.117 -0.610 0.000 1.025 37 I CA -1.009 60.212 61.300 -0.130 0.000 1.086 37 I CB 1.529 39.538 38.000 0.016 0.000 1.268 37 I HN 0.148 nan 8.210 nan 0.000 0.440 38 K N 4.100 124.123 120.400 -0.629 0.000 2.258 38 K HA 0.374 4.695 4.320 0.000 0.000 0.264 38 K C -0.664 175.767 176.600 -0.282 0.000 1.007 38 K CA -0.361 55.571 56.287 -0.592 0.000 0.941 38 K CB 0.901 33.200 32.500 -0.335 0.000 0.966 38 K HN 0.592 nan 8.250 nan 0.000 0.480 39 R N 0.015 120.390 120.500 -0.208 0.000 2.535 39 R HA 0.186 4.526 4.340 0.000 0.000 0.274 39 R C -1.128 175.125 176.300 -0.077 0.000 1.090 39 R CA -0.282 55.752 56.100 -0.109 0.000 0.930 39 R CB 1.475 31.725 30.300 -0.082 0.000 1.223 39 R HN 0.821 nan 8.270 nan 0.000 0.441 40 T N -0.913 113.606 114.554 -0.059 0.000 2.945 40 T HA 0.739 5.089 4.350 0.000 0.000 0.286 40 T C -0.477 174.194 174.700 -0.048 0.000 1.025 40 T CA -0.647 61.423 62.100 -0.049 0.000 1.039 40 T CB 1.913 70.756 68.868 -0.041 0.000 1.068 40 T HN 0.374 nan 8.240 nan 0.000 0.497 41 T N 1.979 116.499 114.554 -0.057 0.000 3.050 41 T HA 0.378 4.728 4.350 0.000 0.000 0.310 41 T C -0.799 173.854 174.700 -0.078 0.000 0.978 41 T CA -0.899 61.160 62.100 -0.067 0.000 1.013 41 T CB 1.004 69.819 68.868 -0.088 0.000 1.000 41 T HN 0.610 nan 8.240 nan 0.000 0.447 42 K N 3.083 123.455 120.400 -0.047 0.000 2.266 42 K HA 0.451 4.771 4.320 0.000 0.000 0.274 42 K C -0.830 175.775 176.600 0.007 0.000 1.090 42 K CA -0.802 55.474 56.287 -0.018 0.000 0.925 42 K CB 0.599 33.113 32.500 0.023 0.000 1.225 42 K HN 0.178 nan 8.250 nan 0.000 0.458 43 L N 3.446 124.636 121.223 -0.055 0.000 2.295 43 L HA 0.218 4.559 4.340 0.000 0.000 0.285 43 L C -0.169 176.773 176.870 0.119 0.000 1.035 43 L CA -0.643 54.155 54.840 -0.070 0.000 0.806 43 L CB 0.652 42.463 42.059 -0.414 0.000 1.214 43 L HN 0.478 nan 8.230 nan 0.000 0.426 44 H N 2.443 121.505 119.070 -0.013 0.000 2.864 44 H HA 0.439 4.995 4.556 0.000 0.000 0.281 44 H C -0.451 174.941 175.328 0.107 0.000 1.093 44 H CA -0.254 55.821 56.048 0.046 0.000 1.453 44 H CB 0.534 30.336 29.762 0.067 0.000 1.462 44 H HN 0.219 nan 8.280 nan 0.000 0.480 45 V N 3.505 123.512 119.914 0.155 0.000 2.628 45 V HA 0.208 4.328 4.120 0.000 0.000 0.306 45 V C -0.202 176.000 176.094 0.180 0.000 1.045 45 V CA -0.941 61.475 62.300 0.192 0.000 0.905 45 V CB 1.729 33.626 31.823 0.124 0.000 0.997 45 V HN 0.823 nan 8.190 nan 0.000 0.436 46 H N 2.858 121.992 119.070 0.107 0.000 2.481 46 H HA 0.651 5.207 4.556 0.000 0.000 0.333 46 H C -1.246 174.115 175.328 0.055 0.000 1.066 46 H CA -0.665 55.426 56.048 0.071 0.000 1.209 46 H CB 1.337 31.143 29.762 0.074 0.000 1.445 46 H HN 0.795 nan 8.280 nan 0.000 0.488 47 D N 4.203 124.335 120.400 -0.446 0.000 2.389 47 D HA 0.088 4.728 4.640 0.000 0.000 0.256 47 D C 0.407 176.451 176.300 -0.426 0.000 1.239 47 D CA -0.686 53.113 54.000 -0.335 0.000 0.925 47 D CB 1.224 41.947 40.800 -0.128 0.000 1.145 47 D HN 0.555 nan 8.370 nan 0.000 0.542 48 E N 1.851 121.795 120.200 -0.426 0.000 2.118 48 E HA -0.207 4.143 4.350 0.000 0.000 0.195 48 E C 0.966 177.512 176.600 -0.091 0.000 0.992 48 E CA 0.886 57.183 56.400 -0.171 0.000 0.804 48 E CB -0.049 29.668 29.700 0.028 0.000 0.741 48 E HN 0.607 nan 8.360 nan 0.000 0.458 49 N N 0.848 119.506 118.700 -0.069 0.000 2.069 49 N HA -0.207 4.533 4.740 0.000 0.000 0.196 49 N C 0.314 175.796 175.510 -0.046 0.000 1.024 49 N CA 1.097 54.124 53.050 -0.039 0.000 0.869 49 N CB -0.056 38.416 38.487 -0.025 0.000 1.035 49 N HN 0.102 nan 8.380 nan 0.000 0.434 50 N N -0.379 118.279 118.700 -0.070 0.000 2.829 50 N HA -0.157 4.583 4.740 0.000 0.000 0.250 50 N C 0.063 175.549 175.510 -0.040 0.000 1.090 50 N CA 0.981 53.994 53.050 -0.062 0.000 0.781 50 N CB -1.016 37.439 38.487 -0.053 0.000 1.124 50 N HN 0.605 nan 8.380 nan 0.000 0.559 51 E N -0.091 120.089 120.200 -0.033 0.000 2.150 51 E HA -0.122 4.228 4.350 0.000 0.000 0.193 51 E C 1.804 178.389 176.600 -0.024 0.000 0.985 51 E CA 1.084 57.470 56.400 -0.023 0.000 0.814 51 E CB -0.760 28.930 29.700 -0.016 0.000 0.752 51 E HN 0.662 nan 8.360 nan 0.000 0.466 52 C N 1.142 120.424 119.300 -0.029 0.000 0.481 52 C HA -0.060 4.400 4.460 0.000 0.000 0.025 52 C C 1.422 176.398 174.990 -0.023 0.000 0.184 52 C CA 0.286 59.286 59.018 -0.029 0.000 0.506 52 C CB -1.795 25.922 27.740 -0.038 0.000 3.158 52 C HN 0.954 nan 8.230 nan 0.000 1.098 53 G N -0.178 108.608 108.800 -0.024 0.000 3.224 53 G HA2 0.281 4.241 3.960 0.000 0.000 0.684 53 G HA3 0.281 4.241 3.960 0.000 0.000 0.684 53 G C -0.666 174.221 174.900 -0.020 0.000 1.180 53 G CA -0.062 45.026 45.100 -0.020 0.000 1.099 53 G HN 2.280 nan 8.290 nan 0.000 0.476 54 I N 1.918 122.475 120.570 -0.022 0.000 2.821 54 I HA 0.387 4.557 4.170 0.000 0.000 0.294 54 I C 1.353 177.460 176.117 -0.018 0.000 1.210 54 I CA 2.203 63.490 61.300 -0.022 0.000 1.430 54 I CB 0.476 38.462 38.000 -0.023 0.000 1.356 54 I HN 2.193 nan 8.210 nan 0.000 0.563 55 G N 4.478 113.268 108.800 -0.018 0.000 2.253 55 G HA2 -0.210 3.750 3.960 0.000 0.000 0.209 55 G HA3 -0.210 3.750 3.960 0.000 0.000 0.209 55 G C -0.174 174.719 174.900 -0.012 0.000 0.997 55 G CA 0.048 45.140 45.100 -0.014 0.000 0.640 55 G HN 0.662 nan 8.290 nan 0.000 0.496 56 D N -0.053 120.339 120.400 -0.014 0.000 2.383 56 D HA 0.557 5.197 4.640 0.000 0.000 0.248 56 D C 0.322 176.615 176.300 -0.012 0.000 1.170 56 D CA -0.190 53.803 54.000 -0.011 0.000 0.977 56 D CB 1.758 42.552 40.800 -0.011 0.000 1.120 56 D HN 0.165 nan 8.370 nan 0.000 0.481 57 V N 1.441 121.350 119.914 -0.008 0.000 2.370 57 V HA 0.369 4.489 4.120 0.000 0.000 0.283 57 V C 0.209 176.300 176.094 -0.004 0.000 1.023 57 V CA -0.613 61.683 62.300 -0.008 0.000 0.857 57 V CB 1.227 33.047 31.823 -0.005 0.000 0.985 57 V HN 0.415 nan 8.190 nan 0.000 0.443 58 V N 2.433 122.344 119.914 -0.006 0.000 3.096 58 V HA 0.862 4.982 4.120 0.000 0.000 0.319 58 V C -0.492 175.608 176.094 0.010 0.000 1.103 58 V CA -0.915 61.387 62.300 0.002 0.000 1.016 58 V CB 2.064 33.888 31.823 0.002 0.000 1.090 58 V HN 0.853 nan 8.190 nan 0.000 0.449 59 E N 2.039 122.254 120.200 0.026 0.000 2.267 59 E HA 0.559 4.909 4.350 0.000 0.000 0.248 59 E C -0.759 175.886 176.600 0.074 0.000 0.899 59 E CA -0.564 55.861 56.400 0.042 0.000 0.764 59 E CB 1.000 30.724 29.700 0.039 0.000 1.227 59 E HN 0.946 nan 8.360 nan 0.000 0.421 60 I N 1.309 121.939 120.570 0.101 0.000 2.562 60 I HA 0.719 4.889 4.170 0.000 0.000 0.301 60 I C -0.517 175.802 176.117 0.337 0.000 1.003 60 I CA -1.239 60.175 61.300 0.189 0.000 1.127 60 I CB 1.732 39.833 38.000 0.168 0.000 1.304 60 I HN 0.515 nan 8.210 nan 0.000 0.446 61 R N 3.045 123.768 120.500 0.371 0.000 2.750 61 R HA 0.496 4.836 4.340 0.000 0.000 0.281 61 R C -0.953 175.395 176.300 0.081 0.000 0.972 61 R CA -0.767 55.514 56.100 0.301 0.000 0.912 61 R CB 2.044 32.408 30.300 0.107 0.000 1.187 61 R HN 0.806 nan 8.270 nan 0.000 0.464 62 E N 2.120 121.941 120.200 -0.630 0.000 2.354 62 E HA 0.223 4.573 4.350 0.000 0.000 0.269 62 E C -0.391 175.855 176.600 -0.590 0.000 1.036 62 E CA -0.597 54.978 56.400 -1.375 0.000 0.876 62 E CB 0.749 29.341 29.700 -1.847 0.000 1.009 62 E HN 0.792 nan 8.360 nan 0.000 0.416 63 C N 2.851 121.862 119.300 -0.481 0.000 3.567 63 C HA 0.634 5.094 4.460 0.000 0.000 0.347 63 C C -0.003 174.860 174.990 -0.210 0.000 3.858 63 C CA -1.098 57.771 59.018 -0.248 0.000 1.476 63 C CB 0.043 27.699 27.740 -0.140 0.000 4.351 63 C HN 0.967 nan 8.230 nan 0.000 0.518 64 R N 2.187 122.606 120.500 -0.136 0.000 2.441 64 R HA 0.476 4.816 4.340 0.000 0.000 0.284 64 R C -2.426 173.815 176.300 -0.098 0.000 1.070 64 R CA -0.542 55.494 56.100 -0.107 0.000 1.047 64 R CB 0.532 30.783 30.300 -0.081 0.000 1.016 64 R HN 0.605 nan 8.270 nan 0.000 0.477 65 P HA -0.052 nan 4.420 nan 0.000 0.258 65 P C -0.013 177.253 177.300 -0.056 0.000 1.187 65 P CA 0.452 63.520 63.100 -0.053 0.000 0.767 65 P CB 0.466 32.143 31.700 -0.038 0.000 0.770 66 L N 1.791 122.981 121.223 -0.055 0.000 2.416 66 L HA 0.071 4.411 4.340 0.000 0.000 0.216 66 L C 0.942 177.785 176.870 -0.045 0.000 1.098 66 L CA 0.646 55.431 54.840 -0.092 0.000 0.840 66 L CB -0.179 41.780 42.059 -0.167 0.000 0.981 66 L HN 0.477 nan 8.230 nan 0.000 0.462 67 S N -1.825 113.870 115.700 -0.008 0.000 2.645 67 S HA 0.112 4.582 4.470 0.000 0.000 0.268 67 S C -0.816 173.794 174.600 0.015 0.000 1.110 67 S CA -1.113 57.093 58.200 0.009 0.000 0.823 67 S CB 1.430 64.647 63.200 0.030 0.000 1.091 67 S HN 0.086 nan 8.310 nan 0.000 0.466 68 K N 1.779 122.185 120.400 0.010 0.000 2.320 68 K HA 0.163 4.483 4.320 0.000 0.000 0.269 68 K C 1.011 177.605 176.600 -0.009 0.000 1.182 68 K CA 1.527 57.813 56.287 -0.000 0.000 1.190 68 K CB -1.260 31.240 32.500 -0.001 0.000 0.850 68 K HN 1.314 nan 8.250 nan 0.000 0.467 69 T N -0.480 114.061 114.554 -0.022 0.000 9.673 69 T HA -0.192 4.158 4.350 0.000 0.000 0.333 69 T C -0.169 174.548 174.700 0.029 0.000 1.958 69 T CA 0.187 62.238 62.100 -0.082 0.000 3.278 69 T CB -1.250 67.446 68.868 -0.285 0.000 1.811 69 T HN 0.618 nan 8.240 nan 0.000 0.518 70 K N 2.192 122.657 120.400 0.109 0.000 2.336 70 K HA 0.586 4.906 4.320 0.000 0.000 0.290 70 K C 0.117 176.803 176.600 0.143 0.000 1.067 70 K CA 0.485 56.885 56.287 0.189 0.000 0.962 70 K CB 0.666 33.270 32.500 0.174 0.000 1.008 70 K HN 0.390 nan 8.250 nan 0.000 0.467 71 S N 2.066 117.905 115.700 0.233 0.000 2.847 71 S HA 0.156 4.626 4.470 0.000 0.000 0.254 71 S C -0.951 173.639 174.600 -0.017 0.000 1.039 71 S CA -0.599 57.658 58.200 0.096 0.000 1.113 71 S CB 0.274 63.505 63.200 0.051 0.000 1.092 71 S HN 0.470 nan 8.310 nan 0.000 0.620 72 W N 0.521 121.851 121.300 0.050 0.000 2.820 72 W HA 0.723 5.383 4.660 0.000 0.000 0.350 72 W C 0.066 176.634 176.519 0.082 0.000 1.116 72 W CA -0.529 56.849 57.345 0.055 0.000 1.146 72 W CB 1.031 30.525 29.460 0.056 0.000 1.433 72 W HN -0.226 nan 8.180 nan 0.000 0.561 73 T N 1.868 116.606 114.554 0.306 0.000 2.952 73 T HA 0.423 4.773 4.350 0.000 0.000 0.305 73 T C -1.464 173.351 174.700 0.191 0.000 1.064 73 T CA -0.653 61.588 62.100 0.234 0.000 1.008 73 T CB 0.699 69.669 68.868 0.170 0.000 1.078 73 T HN 0.282 nan 8.240 nan 0.000 0.459 74 L N 5.793 127.102 121.223 0.143 0.000 2.453 74 L HA 0.356 4.696 4.340 0.000 0.000 0.272 74 L C 1.150 178.067 176.870 0.078 0.000 1.182 74 L CA 0.767 55.662 54.840 0.090 0.000 0.858 74 L CB 1.053 43.136 42.059 0.040 0.000 1.120 74 L HN 0.601 nan 8.230 nan 0.000 0.474 75 V N 1.900 121.855 119.914 0.069 0.000 3.480 75 V HA 0.487 4.607 4.120 0.000 0.000 0.263 75 V C 0.080 176.198 176.094 0.039 0.000 1.442 75 V CA 0.391 62.724 62.300 0.055 0.000 1.053 75 V CB -0.154 31.706 31.823 0.062 0.000 0.846 75 V HN 0.920 nan 8.190 nan 0.000 0.440 76 R N -0.826 119.695 120.500 0.036 0.000 2.739 76 R HA 0.690 5.031 4.340 0.000 0.000 0.266 76 R C -2.316 173.996 176.300 0.020 0.000 1.044 76 R CA -0.584 55.531 56.100 0.024 0.000 0.885 76 R CB 1.617 31.931 30.300 0.024 0.000 1.260 76 R HN -0.055 nan 8.270 nan 0.000 0.477 77 V N 2.477 122.398 119.914 0.012 0.000 2.581 77 V HA 0.522 4.642 4.120 0.000 0.000 0.303 77 V C 0.499 176.597 176.094 0.007 0.000 1.041 77 V CA -0.551 61.754 62.300 0.008 0.000 0.907 77 V CB 1.680 33.505 31.823 0.003 0.000 0.994 77 V HN 0.669 nan 8.190 nan 0.000 0.442 78 V N 2.374 122.292 119.914 0.005 0.000 4.813 78 V HA 0.351 4.471 4.120 0.000 0.000 0.275 78 V C 0.059 176.154 176.094 0.001 0.000 1.377 78 V CA -1.059 61.243 62.300 0.004 0.000 0.774 78 V CB 0.221 32.046 31.823 0.004 0.000 1.308 78 V HN 0.898 nan 8.190 nan 0.000 0.426 79 E N 1.289 121.489 120.200 -0.000 0.000 2.924 79 E HA -0.098 4.252 4.350 0.000 0.000 0.236 79 E C 0.766 177.364 176.600 -0.003 0.000 1.028 79 E CA 0.274 56.673 56.400 -0.001 0.000 0.952 79 E CB -0.187 29.512 29.700 -0.002 0.000 0.918 79 E HN 0.599 nan 8.360 nan 0.000 0.536 80 K N 3.552 123.950 120.400 -0.003 0.000 2.044 80 K HA 0.213 4.533 4.320 0.000 0.000 0.204 80 K C 0.990 177.587 176.600 -0.005 0.000 1.045 80 K CA 0.277 56.561 56.287 -0.005 0.000 0.951 80 K CB -0.217 32.280 32.500 -0.005 0.000 0.738 80 K HN 0.466 nan 8.250 nan 0.000 0.443 81 A N 0.565 123.382 122.820 -0.004 0.000 6.596 81 A HA -0.084 4.236 4.320 0.000 0.000 0.279 81 A C 0.106 177.687 177.584 -0.005 0.000 2.046 81 A CA 0.712 52.746 52.037 -0.004 0.000 0.800 81 A CB -1.193 17.805 19.000 -0.004 0.000 1.077 81 A HN 0.632 nan 8.150 nan 0.000 0.403 82 V N 0.000 119.911 119.914 -0.005 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