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 2ane_1_B DATA FIRST_RESID 10 DATA SEQUENCE EIPVLPLRDV VVYPHMVIPL FVGREKSIRC LEAAMDHDKK IMLVAQKEAS DATA SEQUENCE TDEPGVNDLF TVGTVASILQ MLKLPDGTVK VLVEGLQRAR ISALSDNGEH DATA SEQUENCE FSAKAEYL 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.545 176.600 -0.092 0.000 1.382 10 E CA 0.000 56.355 56.400 -0.076 0.000 0.976 10 E CB 0.000 29.653 29.700 -0.078 0.000 0.812 11 I N 2.116 122.653 120.570 -0.054 0.000 2.722 11 I HA 0.408 4.578 4.170 0.000 0.000 0.292 11 I C -2.902 173.223 176.117 0.014 0.000 1.267 11 I CA -2.561 58.714 61.300 -0.042 0.000 1.036 11 I CB 2.363 40.333 38.000 -0.050 0.000 1.281 11 I HN -0.136 nan 8.210 nan 0.000 0.423 12 P HA 0.154 nan 4.420 nan 0.000 0.271 12 P C -1.151 176.174 177.300 0.041 0.000 1.216 12 P CA -0.150 62.971 63.100 0.034 0.000 0.776 12 P CB 0.814 32.417 31.700 -0.162 0.000 0.881 13 V N 4.849 124.836 119.914 0.123 0.000 2.384 13 V HA 0.241 4.361 4.120 0.000 0.000 0.287 13 V C -0.128 176.042 176.094 0.126 0.000 1.020 13 V CA -0.560 61.798 62.300 0.097 0.000 0.850 13 V CB 1.398 33.269 31.823 0.080 0.000 0.987 13 V HN 0.351 nan 8.190 nan 0.000 0.436 14 L N 9.786 131.044 121.223 0.058 0.000 2.272 14 L HA 0.614 4.954 4.340 0.000 0.000 0.284 14 L C -2.262 174.632 176.870 0.040 0.000 1.045 14 L CA -1.903 52.975 54.840 0.064 0.000 0.842 14 L CB 1.316 43.391 42.059 0.026 0.000 1.224 14 L HN 0.382 nan 8.230 nan 0.000 0.430 15 P HA 0.235 nan 4.420 nan 0.000 0.280 15 P C -1.260 176.062 177.300 0.037 0.000 1.244 15 P CA -0.151 62.955 63.100 0.011 0.000 0.784 15 P CB 1.156 32.855 31.700 -0.002 0.000 0.913 16 L N 3.431 124.668 121.223 0.024 0.000 2.381 16 L HA 0.459 4.799 4.340 0.000 0.000 0.274 16 L C 1.750 178.643 176.870 0.038 0.000 0.988 16 L CA -0.634 54.224 54.840 0.031 0.000 0.824 16 L CB 2.784 44.851 42.059 0.012 0.000 1.263 16 L HN 0.367 nan 8.230 nan 0.000 0.410 17 R N 0.774 121.301 120.500 0.045 0.000 2.112 17 R HA 0.005 4.345 4.340 0.000 0.000 0.216 17 R C 0.481 176.807 176.300 0.043 0.000 1.080 17 R CA 0.895 57.025 56.100 0.049 0.000 0.996 17 R CB 0.460 30.788 30.300 0.048 0.000 0.902 17 R HN 0.689 nan 8.270 nan 0.000 0.449 18 D N 0.149 120.571 120.400 0.038 0.000 2.367 18 D HA 0.045 4.685 4.640 0.000 0.000 0.207 18 D C 0.281 176.596 176.300 0.026 0.000 1.034 18 D CA 0.449 54.468 54.000 0.033 0.000 0.861 18 D CB 0.989 41.811 40.800 0.036 0.000 0.943 18 D HN 0.136 nan 8.370 nan 0.000 0.515 19 V N -2.220 117.704 119.914 0.016 0.000 3.049 19 V HA 0.590 4.710 4.120 0.000 0.000 0.309 19 V C -0.560 175.512 176.094 -0.038 0.000 1.148 19 V CA -1.084 61.219 62.300 0.006 0.000 0.990 19 V CB 2.628 34.464 31.823 0.022 0.000 1.039 19 V HN -0.287 nan 8.190 nan 0.000 0.430 20 V N 3.258 123.135 119.914 -0.060 0.000 2.293 20 V HA 0.416 4.536 4.120 0.000 0.000 0.275 20 V C 0.055 176.003 176.094 -0.243 0.000 1.021 20 V CA -0.443 61.739 62.300 -0.196 0.000 0.815 20 V CB 1.292 32.989 31.823 -0.210 0.000 1.025 20 V HN 0.761 nan 8.190 nan 0.000 0.448 21 V N 6.056 125.823 119.914 -0.246 0.000 2.498 21 V HA 0.411 4.531 4.120 0.000 0.000 0.279 21 V C -0.413 175.508 176.094 -0.288 0.000 1.048 21 V CA -0.277 61.929 62.300 -0.156 0.000 0.967 21 V CB 0.854 32.633 31.823 -0.073 0.000 0.988 21 V HN 0.688 nan 8.190 nan 0.000 0.473 22 Y N 4.267 124.565 120.300 -0.004 0.000 2.621 22 Y HA 0.493 5.043 4.550 0.000 0.000 0.334 22 Y C -2.124 173.768 175.900 -0.013 0.000 1.074 22 Y CA -2.733 55.364 58.100 -0.005 0.000 1.149 22 Y CB 1.291 39.755 38.460 0.008 0.000 1.302 22 Y HN 0.433 nan 8.280 nan 0.000 0.501 23 P HA 0.063 nan 4.420 nan 0.000 0.266 23 P C -0.788 176.495 177.300 -0.027 0.000 1.195 23 P CA 1.257 64.314 63.100 -0.071 0.000 0.768 23 P CB 0.189 31.811 31.700 -0.129 0.000 0.838 24 H N -1.837 117.260 119.070 0.045 0.000 4.089 24 H HA -0.170 4.386 4.556 0.000 0.000 0.142 24 H C 0.179 175.528 175.328 0.035 0.000 0.778 24 H CA 0.626 56.692 56.048 0.030 0.000 1.258 24 H CB -1.961 27.813 29.762 0.020 0.000 0.810 24 H HN 0.409 nan 8.280 nan 0.000 0.487 25 M N 1.532 121.210 119.600 0.130 0.000 2.217 25 M HA 0.323 4.803 4.480 0.000 0.000 0.354 25 M C -0.103 176.233 176.300 0.060 0.000 1.225 25 M CA 0.098 55.458 55.300 0.100 0.000 1.137 25 M CB 1.158 33.823 32.600 0.110 0.000 1.576 25 M HN -0.026 nan 8.290 nan 0.000 0.461 26 V N 5.361 125.306 119.914 0.051 0.000 2.495 26 V HA 0.658 4.778 4.120 0.000 0.000 0.298 26 V C -0.464 175.646 176.094 0.028 0.000 1.031 26 V CA -0.620 61.698 62.300 0.031 0.000 0.871 26 V CB 1.965 33.805 31.823 0.028 0.000 0.988 26 V HN 0.801 nan 8.190 nan 0.000 0.432 27 I N 5.905 126.485 120.570 0.015 0.000 2.828 27 I HA 0.494 4.664 4.170 0.000 0.000 0.295 27 I C -2.944 173.169 176.117 -0.007 0.000 1.459 27 I CA -1.990 59.322 61.300 0.020 0.000 1.015 27 I CB 3.635 41.656 38.000 0.035 0.000 1.345 27 I HN 0.465 nan 8.210 nan 0.000 0.449 28 P HA 0.467 nan 4.420 nan 0.000 0.292 28 P C -1.313 175.925 177.300 -0.103 0.000 1.287 28 P CA -0.225 62.815 63.100 -0.100 0.000 0.800 28 P CB 0.818 32.470 31.700 -0.079 0.000 0.945 29 L N 3.276 124.371 121.223 -0.214 0.000 2.333 29 L HA 0.558 4.898 4.340 0.000 0.000 0.269 29 L C -0.449 176.226 176.870 -0.325 0.000 1.010 29 L CA -0.750 54.028 54.840 -0.103 0.000 0.818 29 L CB 1.233 43.266 42.059 -0.043 0.000 1.306 29 L HN 0.276 nan 8.230 nan 0.000 0.430 30 F N 1.266 121.222 119.950 0.010 0.000 2.467 30 F HA 0.505 5.032 4.527 0.000 0.000 0.336 30 F C -0.215 175.593 175.800 0.012 0.000 1.123 30 F CA -0.781 57.225 58.000 0.010 0.000 0.964 30 F CB 2.036 41.042 39.000 0.010 0.000 1.136 30 F HN -0.058 nan 8.300 nan 0.000 0.447 31 V N 2.741 122.724 119.914 0.116 0.000 2.376 31 V HA 0.438 4.558 4.120 0.000 0.000 0.287 31 V C 0.439 176.579 176.094 0.077 0.000 1.015 31 V CA -0.430 61.918 62.300 0.080 0.000 0.834 31 V CB 1.315 33.157 31.823 0.031 0.000 1.001 31 V HN 0.994 nan 8.190 nan 0.000 0.428 32 G N 4.176 113.023 108.800 0.078 0.000 3.159 32 G HA2 0.127 4.087 3.960 0.000 0.000 0.232 32 G HA3 0.127 4.087 3.960 0.000 0.000 0.232 32 G C 0.559 175.485 174.900 0.044 0.000 1.116 32 G CA -0.340 44.797 45.100 0.061 0.000 0.767 32 G HN 0.505 nan 8.290 nan 0.000 0.547 33 R N 0.811 121.337 120.500 0.044 0.000 2.254 33 R HA 0.309 4.649 4.340 0.000 0.000 0.318 33 R C 0.779 177.094 176.300 0.025 0.000 1.031 33 R CA -0.200 55.920 56.100 0.034 0.000 0.905 33 R CB 1.186 31.511 30.300 0.042 0.000 1.050 33 R HN 0.248 nan 8.270 nan 0.000 0.456 34 E N 2.236 122.445 120.200 0.015 0.000 2.097 34 E HA -0.315 4.035 4.350 0.000 0.000 0.196 34 E C 1.479 178.083 176.600 0.007 0.000 1.000 34 E CA 1.484 57.890 56.400 0.010 0.000 0.804 34 E CB 0.093 29.795 29.700 0.004 0.000 0.740 34 E HN 0.440 nan 8.360 nan 0.000 0.454 35 K N 0.601 120.999 120.400 -0.002 0.000 2.032 35 K HA -0.161 4.159 4.320 0.000 0.000 0.209 35 K C 2.281 178.892 176.600 0.017 0.000 1.048 35 K CA 1.613 57.892 56.287 -0.013 0.000 0.927 35 K CB -0.022 32.438 32.500 -0.066 0.000 0.712 35 K HN -0.048 nan 8.250 nan 0.000 0.441 36 S N 0.811 116.529 115.700 0.030 0.000 2.402 36 S HA -0.076 4.394 4.470 0.000 0.000 0.229 36 S C 1.794 176.401 174.600 0.012 0.000 1.021 36 S CA 0.911 59.137 58.200 0.043 0.000 0.974 36 S CB -0.135 63.101 63.200 0.060 0.000 0.800 36 S HN 0.254 nan 8.310 nan 0.000 0.484 37 I N 1.784 122.360 120.570 0.010 0.000 2.315 37 I HA -0.081 4.089 4.170 0.000 0.000 0.248 37 I C 2.339 178.448 176.117 -0.014 0.000 1.117 37 I CA 1.252 62.551 61.300 -0.002 0.000 1.404 37 I CB -1.188 36.815 38.000 0.005 0.000 1.071 37 I HN 0.262 nan 8.210 nan 0.000 0.419 38 R N -0.067 120.434 120.500 0.001 0.000 2.096 38 R HA -0.200 4.140 4.340 0.000 0.000 0.235 38 R C 2.521 178.772 176.300 -0.081 0.000 1.127 38 R CA 1.625 57.733 56.100 0.014 0.000 0.968 38 R CB -0.803 29.546 30.300 0.083 0.000 0.861 38 R HN 0.433 nan 8.270 nan 0.000 0.440 39 C N 1.048 120.267 119.300 -0.134 0.000 2.413 39 C HA -0.088 4.372 4.460 0.000 0.000 0.276 39 C C 2.516 177.346 174.990 -0.267 0.000 1.248 39 C CA 0.791 59.587 59.018 -0.370 0.000 1.742 39 C CB -0.993 26.666 27.740 -0.135 0.000 2.017 39 C HN 0.424 nan 8.230 nan 0.000 0.481 40 L N 0.472 121.621 121.223 -0.124 0.000 2.027 40 L HA -0.112 4.228 4.340 0.000 0.000 0.206 40 L C 2.797 179.623 176.870 -0.074 0.000 1.074 40 L CA 1.968 56.759 54.840 -0.083 0.000 0.745 40 L CB -0.996 41.033 42.059 -0.049 0.000 0.898 40 L HN 0.438 nan 8.230 nan 0.000 0.433 41 E N 0.558 120.720 120.200 -0.063 0.000 2.058 41 E HA -0.262 4.088 4.350 0.000 0.000 0.194 41 E C 2.310 178.890 176.600 -0.034 0.000 0.997 41 E CA 1.298 57.678 56.400 -0.034 0.000 0.801 41 E CB -0.242 29.449 29.700 -0.015 0.000 0.746 41 E HN 0.507 nan 8.360 nan 0.000 0.450 42 A N 1.451 124.223 122.820 -0.079 0.000 1.948 42 A HA -0.182 4.138 4.320 0.000 0.000 0.220 42 A C 2.362 179.931 177.584 -0.025 0.000 1.177 42 A CA 1.893 53.895 52.037 -0.059 0.000 0.636 42 A CB -0.553 18.327 19.000 -0.200 0.000 0.815 42 A HN 0.311 nan 8.150 nan 0.000 0.449 43 A N -1.387 121.403 122.820 -0.051 0.000 1.970 43 A HA 0.043 4.363 4.320 0.000 0.000 0.216 43 A C 2.048 179.657 177.584 0.042 0.000 1.170 43 A CA 1.537 53.581 52.037 0.013 0.000 0.645 43 A CB -0.366 18.626 19.000 -0.014 0.000 0.816 43 A HN 0.402 nan 8.150 nan 0.000 0.447 44 M N 0.295 119.901 119.600 0.011 0.000 2.374 44 M HA -0.077 4.403 4.480 0.000 0.000 0.264 44 M C 0.815 177.128 176.300 0.022 0.000 1.067 44 M CA 1.019 56.325 55.300 0.009 0.000 1.103 44 M CB -1.200 31.398 32.600 -0.004 0.000 1.402 44 M HN 0.320 nan 8.290 nan 0.000 0.444 45 D N -1.205 119.220 120.400 0.042 0.000 2.234 45 D HA -0.067 4.573 4.640 0.000 0.000 0.205 45 D C 1.420 177.774 176.300 0.090 0.000 0.962 45 D CA 0.910 54.943 54.000 0.054 0.000 0.855 45 D CB 0.038 40.874 40.800 0.060 0.000 0.951 45 D HN 0.421 nan 8.370 nan 0.000 0.500 46 H N 0.759 119.829 119.070 0.000 0.000 3.589 46 H HA 0.050 4.606 4.556 0.000 0.000 0.123 46 H C 0.297 175.627 175.328 0.003 0.000 1.577 46 H CA 0.613 56.664 56.048 0.005 0.000 1.565 46 H CB 0.255 30.021 29.762 0.007 0.000 0.742 46 H HN -0.191 nan 8.280 nan 0.000 0.706 47 D N -0.338 119.896 120.400 -0.277 0.000 2.358 47 D HA 0.059 4.699 4.640 0.000 0.000 0.224 47 D C -0.190 176.097 176.300 -0.022 0.000 1.123 47 D CA -0.024 53.863 54.000 -0.189 0.000 0.833 47 D CB -0.265 40.401 40.800 -0.224 0.000 0.946 47 D HN 0.598 nan 8.370 nan 0.000 0.505 48 K N -0.884 119.531 120.400 0.024 0.000 3.407 48 K HA -0.184 4.136 4.320 0.000 0.000 0.312 48 K C -0.333 176.284 176.600 0.028 0.000 1.302 48 K CA 0.775 57.073 56.287 0.018 0.000 0.931 48 K CB -1.247 31.251 32.500 -0.003 0.000 1.257 48 K HN 0.325 nan 8.250 nan 0.000 0.454 49 K N 1.134 121.571 120.400 0.062 0.000 2.123 49 K HA 0.514 4.834 4.320 0.000 0.000 0.259 49 K C 0.174 176.800 176.600 0.042 0.000 0.960 49 K CA -0.813 55.509 56.287 0.058 0.000 0.872 49 K CB 1.312 33.867 32.500 0.092 0.000 1.079 49 K HN 0.085 nan 8.250 nan 0.000 0.440 50 I N -1.108 119.475 120.570 0.022 0.000 2.994 50 I HA 0.457 4.627 4.170 0.000 0.000 0.306 50 I C -1.202 174.919 176.117 0.007 0.000 1.195 50 I CA -1.379 59.923 61.300 0.004 0.000 1.001 50 I CB 1.716 39.707 38.000 -0.014 0.000 1.244 50 I HN 0.698 nan 8.210 nan 0.000 0.437 51 M N 4.394 123.995 119.600 0.001 0.000 2.129 51 M HA 0.522 5.002 4.480 0.000 0.000 0.348 51 M C -1.516 174.777 176.300 -0.011 0.000 1.116 51 M CA -0.621 54.677 55.300 -0.004 0.000 1.022 51 M CB 1.018 33.609 32.600 -0.015 0.000 1.599 51 M HN 0.567 nan 8.290 nan 0.000 0.449 52 L N 6.174 127.385 121.223 -0.020 0.000 2.265 52 L HA 0.538 4.878 4.340 0.000 0.000 0.288 52 L C -0.993 175.849 176.870 -0.047 0.000 1.058 52 L CA -0.759 54.061 54.840 -0.032 0.000 0.809 52 L CB 0.914 42.947 42.059 -0.044 0.000 1.179 52 L HN 0.434 nan 8.230 nan 0.000 0.429 53 V N 2.318 122.210 119.914 -0.038 0.000 2.638 53 V HA 0.557 4.677 4.120 0.000 0.000 0.306 53 V C 0.314 176.408 176.094 -0.001 0.000 1.052 53 V CA -0.852 61.431 62.300 -0.029 0.000 0.885 53 V CB 1.747 33.544 31.823 -0.042 0.000 0.999 53 V HN 0.852 nan 8.190 nan 0.000 0.424 54 A N 3.897 126.739 122.820 0.038 0.000 2.445 54 A HA 0.479 4.799 4.320 0.000 0.000 0.242 54 A C 0.122 177.854 177.584 0.248 0.000 1.075 54 A CA -0.121 51.984 52.037 0.113 0.000 0.777 54 A CB 0.183 19.195 19.000 0.019 0.000 1.013 54 A HN 0.856 nan 8.150 nan 0.000 0.493 55 Q N 1.183 121.087 119.800 0.174 0.000 2.235 55 Q HA 0.263 4.603 4.340 0.000 0.000 0.250 55 Q C -0.329 175.768 176.000 0.162 0.000 0.909 55 Q CA -0.408 55.455 55.803 0.099 0.000 0.910 55 Q CB 1.366 30.133 28.738 0.048 0.000 1.223 55 Q HN 0.645 nan 8.270 nan 0.000 0.432 56 K N 1.927 122.267 120.400 -0.100 0.000 2.107 56 K HA 0.066 4.386 4.320 0.000 0.000 0.251 56 K C 0.156 176.734 176.600 -0.038 0.000 1.012 56 K CA -0.610 55.544 56.287 -0.221 0.000 0.920 56 K CB 0.443 32.607 32.500 -0.559 0.000 1.033 56 K HN 0.608 nan 8.250 nan 0.000 0.478 57 E N 0.636 120.837 120.200 0.002 0.000 2.604 57 E HA 0.062 4.412 4.350 0.000 0.000 0.267 57 E C -0.633 175.958 176.600 -0.014 0.000 0.970 57 E CA 0.135 56.546 56.400 0.018 0.000 0.956 57 E CB 0.446 30.160 29.700 0.023 0.000 0.939 57 E HN 0.600 nan 8.360 nan 0.000 0.465 58 A N 1.908 124.729 122.820 0.001 0.000 2.564 58 A HA 0.541 4.861 4.320 0.000 0.000 0.291 58 A C -0.045 177.542 177.584 0.004 0.000 1.102 58 A CA -0.175 51.859 52.037 -0.005 0.000 0.660 58 A CB 1.308 20.304 19.000 -0.007 0.000 1.283 58 A HN 0.482 nan 8.150 nan 0.000 0.430 59 S N -0.788 114.914 115.700 0.003 0.000 2.648 59 S HA 0.154 4.624 4.470 0.000 0.000 0.270 59 S C 0.767 175.373 174.600 0.009 0.000 1.082 59 S CA 0.696 58.900 58.200 0.007 0.000 1.116 59 S CB 0.242 63.444 63.200 0.004 0.000 1.040 59 S HN 1.346 nan 8.310 nan 0.000 0.572 60 T N 1.293 115.853 114.554 0.009 0.000 2.802 60 T HA 0.191 4.541 4.350 0.000 0.000 0.305 60 T C 0.488 175.199 174.700 0.019 0.000 1.053 60 T CA -0.175 61.933 62.100 0.013 0.000 1.058 60 T CB 0.343 69.220 68.868 0.015 0.000 0.988 60 T HN -0.137 nan 8.240 nan 0.000 0.539 61 D N 0.928 121.341 120.400 0.020 0.000 2.144 61 D HA 0.014 4.654 4.640 0.000 0.000 0.199 61 D C 1.005 177.326 176.300 0.035 0.000 0.984 61 D CA 1.452 55.466 54.000 0.024 0.000 0.834 61 D CB 0.094 40.905 40.800 0.020 0.000 0.955 61 D HN 0.934 nan 8.370 nan 0.000 0.465 62 E N -0.513 119.713 120.200 0.044 0.000 2.413 62 E HA 0.480 4.830 4.350 0.000 0.000 0.277 62 E C -2.868 173.784 176.600 0.086 0.000 0.958 62 E CA -1.761 54.680 56.400 0.068 0.000 0.779 62 E CB 2.226 31.969 29.700 0.073 0.000 1.278 62 E HN -0.210 nan 8.360 nan 0.000 0.456 63 P HA 0.310 nan 4.420 nan 0.000 0.276 63 P C -0.433 177.016 177.300 0.248 0.000 1.244 63 P CA -0.123 63.046 63.100 0.116 0.000 0.801 63 P CB 1.353 33.086 31.700 0.054 0.000 1.006 64 G N -0.680 108.219 108.800 0.166 0.000 2.816 64 G HA2 0.410 4.370 3.960 0.000 0.000 0.288 64 G HA3 0.410 4.370 3.960 0.000 0.000 0.288 64 G C 0.823 175.808 174.900 0.140 0.000 1.334 64 G CA -0.438 44.809 45.100 0.246 0.000 0.978 64 G HN 0.330 nan 8.290 nan 0.000 0.493 65 V N -1.653 118.382 119.914 0.202 0.000 2.944 65 V HA -0.111 4.009 4.120 0.000 0.000 0.265 65 V C 1.188 177.254 176.094 -0.045 0.000 1.125 65 V CA 1.874 64.208 62.300 0.056 0.000 1.145 65 V CB -0.483 31.405 31.823 0.108 0.000 0.725 65 V HN 0.509 nan 8.190 nan 0.000 0.510 66 N N 0.407 119.084 118.700 -0.038 0.000 2.236 66 N HA 0.081 4.821 4.740 0.000 0.000 0.196 66 N C 0.378 175.822 175.510 -0.111 0.000 1.114 66 N CA 0.637 53.646 53.050 -0.068 0.000 0.859 66 N CB 0.367 38.827 38.487 -0.045 0.000 0.982 66 N HN 0.628 nan 8.380 nan 0.000 0.493 67 D N 0.542 120.867 120.400 -0.125 0.000 2.424 67 D HA 0.197 4.837 4.640 0.000 0.000 0.220 67 D C 0.384 176.558 176.300 -0.209 0.000 1.150 67 D CA 0.098 54.008 54.000 -0.150 0.000 0.831 67 D CB 1.247 41.996 40.800 -0.085 0.000 0.981 67 D HN 0.171 nan 8.370 nan 0.000 0.500 68 L N -0.270 120.811 121.223 -0.236 0.000 2.319 68 L HA 0.441 4.781 4.340 0.000 0.000 0.267 68 L C 0.236 176.966 176.870 -0.234 0.000 1.011 68 L CA -1.074 53.641 54.840 -0.209 0.000 0.818 68 L CB 1.236 43.168 42.059 -0.212 0.000 1.316 68 L HN -0.233 nan 8.230 nan 0.000 0.432 69 F N -0.381 119.518 119.950 -0.085 0.000 2.435 69 F HA 0.097 4.624 4.527 0.000 0.000 0.316 69 F C 1.675 177.436 175.800 -0.065 0.000 1.220 69 F CA 0.196 58.159 58.000 -0.062 0.000 1.241 69 F CB 0.701 39.669 39.000 -0.053 0.000 1.234 69 F HN 0.458 nan 8.300 nan 0.000 0.569 70 T N 0.035 114.691 114.554 0.170 0.000 3.035 70 T HA 0.110 4.460 4.350 0.000 0.000 0.259 70 T C 0.227 174.963 174.700 0.060 0.000 1.078 70 T CA 0.496 62.639 62.100 0.072 0.000 1.132 70 T CB 0.048 68.949 68.868 0.054 0.000 0.900 70 T HN 0.108 nan 8.240 nan 0.000 0.480 71 V N 1.222 121.185 119.914 0.081 0.000 2.483 71 V HA 0.790 4.910 4.120 0.000 0.000 0.295 71 V C 0.531 176.628 176.094 0.005 0.000 1.035 71 V CA -0.646 61.675 62.300 0.036 0.000 0.896 71 V CB 1.424 33.269 31.823 0.036 0.000 0.986 71 V HN 0.419 nan 8.190 nan 0.000 0.447 72 G N 2.464 111.258 108.800 -0.011 0.000 3.086 72 G HA2 0.681 4.641 3.960 0.000 0.000 0.282 72 G HA3 0.681 4.641 3.960 0.000 0.000 0.282 72 G C -1.046 173.831 174.900 -0.038 0.000 1.343 72 G CA -0.489 44.584 45.100 -0.044 0.000 0.895 72 G HN 0.515 nan 8.290 nan 0.000 0.557 73 T N 0.590 115.114 114.554 -0.050 0.000 2.847 73 T HA 0.448 4.798 4.350 0.000 0.000 0.291 73 T C -0.226 174.478 174.700 0.007 0.000 0.998 73 T CA -0.209 61.877 62.100 -0.023 0.000 0.967 73 T CB 1.480 70.302 68.868 -0.076 0.000 0.954 73 T HN 0.387 nan 8.240 nan 0.000 0.441 74 V N 3.262 123.215 119.914 0.065 0.000 2.521 74 V HA 0.612 4.732 4.120 0.000 0.000 0.286 74 V C 0.532 176.656 176.094 0.050 0.000 1.034 74 V CA -0.077 62.274 62.300 0.084 0.000 1.045 74 V CB 0.460 32.415 31.823 0.219 0.000 0.974 74 V HN 1.070 nan 8.190 nan 0.000 0.480 75 A N 4.243 127.080 122.820 0.028 0.000 2.515 75 A HA 0.887 5.207 4.320 0.000 0.000 0.296 75 A C -0.194 177.397 177.584 0.011 0.000 1.094 75 A CA -0.498 51.543 52.037 0.007 0.000 0.718 75 A CB 1.981 20.976 19.000 -0.008 0.000 1.307 75 A HN 0.916 nan 8.150 nan 0.000 0.408 76 S N 0.266 115.967 115.700 0.002 0.000 2.525 76 S HA 0.702 5.172 4.470 0.000 0.000 0.290 76 S C -0.388 174.207 174.600 -0.008 0.000 1.152 76 S CA -0.495 57.706 58.200 0.002 0.000 1.072 76 S CB 0.781 63.981 63.200 0.001 0.000 1.027 76 S HN 0.529 nan 8.310 nan 0.000 0.500 77 I N 3.157 123.721 120.570 -0.011 0.000 2.363 77 I HA 0.109 4.279 4.170 0.000 0.000 0.292 77 I C 0.813 176.918 176.117 -0.021 0.000 1.075 77 I CA -0.343 60.944 61.300 -0.021 0.000 1.333 77 I CB 0.471 38.457 38.000 -0.023 0.000 1.415 77 I HN 0.684 nan 8.210 nan 0.000 0.502 78 L N 6.031 127.240 121.223 -0.024 0.000 2.209 78 L HA 0.047 4.387 4.340 0.000 0.000 0.207 78 L C 0.579 177.434 176.870 -0.025 0.000 1.094 78 L CA 0.660 55.487 54.840 -0.021 0.000 0.790 78 L CB -0.230 41.818 42.059 -0.019 0.000 0.932 78 L HN 0.698 nan 8.230 nan 0.000 0.447 79 Q N -1.370 118.409 119.800 -0.035 0.000 2.647 79 Q HA 0.557 4.897 4.340 0.000 0.000 0.283 79 Q C -1.388 174.581 176.000 -0.052 0.000 0.943 79 Q CA -0.601 55.179 55.803 -0.038 0.000 0.813 79 Q CB 2.180 30.898 28.738 -0.034 0.000 1.477 79 Q HN -0.079 nan 8.270 nan 0.000 0.393 80 M N 1.278 120.850 119.600 -0.047 0.000 2.658 80 M HA 0.765 5.245 4.480 0.000 0.000 0.295 80 M C -1.834 174.438 176.300 -0.046 0.000 1.248 80 M CA -1.109 54.158 55.300 -0.055 0.000 0.843 80 M CB 2.769 35.343 32.600 -0.043 0.000 1.749 80 M HN 0.709 nan 8.290 nan 0.000 0.464 81 L N 1.807 123.000 121.223 -0.050 0.000 2.705 81 L HA 0.444 4.784 4.340 0.000 0.000 0.260 81 L C -1.832 175.025 176.870 -0.021 0.000 0.921 81 L CA -0.510 54.312 54.840 -0.031 0.000 0.948 81 L CB 1.568 43.609 42.059 -0.030 0.000 1.427 81 L HN 0.447 nan 8.230 nan 0.000 0.432 82 K N 4.607 125.004 120.400 -0.004 0.000 2.276 82 K HA 0.638 4.958 4.320 0.000 0.000 0.283 82 K C -0.601 176.012 176.600 0.023 0.000 1.044 82 K CA 0.004 56.297 56.287 0.009 0.000 0.944 82 K CB 0.786 33.291 32.500 0.009 0.000 1.012 82 K HN 0.590 nan 8.250 nan 0.000 0.472 83 L N 4.694 125.942 121.223 0.042 0.000 2.439 83 L HA 0.276 4.616 4.340 0.000 0.000 0.259 83 L C -1.203 175.691 176.870 0.041 0.000 1.129 83 L CA -2.058 52.815 54.840 0.055 0.000 0.803 83 L CB 0.676 42.792 42.059 0.095 0.000 1.161 83 L HN 0.472 nan 8.230 nan 0.000 0.462 84 P HA -0.199 nan 4.420 nan 0.000 0.216 84 P C 0.676 177.991 177.300 0.026 0.000 1.150 84 P CA 1.303 64.419 63.100 0.027 0.000 0.843 84 P CB 0.010 31.724 31.700 0.024 0.000 0.787 85 D N -2.394 118.024 120.400 0.031 0.000 2.349 85 D HA 0.010 4.650 4.640 0.000 0.000 0.224 85 D C 1.430 177.748 176.300 0.030 0.000 1.029 85 D CA 1.044 55.061 54.000 0.027 0.000 0.879 85 D CB -0.414 40.402 40.800 0.027 0.000 0.906 85 D HN 0.280 nan 8.370 nan 0.000 0.528 86 G N 0.361 109.181 108.800 0.033 0.000 2.232 86 G HA2 -0.269 3.691 3.960 0.000 0.000 0.226 86 G HA3 -0.269 3.691 3.960 0.000 0.000 0.226 86 G C 0.478 175.403 174.900 0.041 0.000 0.996 86 G CA 0.299 45.417 45.100 0.031 0.000 0.626 86 G HN 0.632 nan 8.290 nan 0.000 0.509 87 T N 0.999 115.589 114.554 0.059 0.000 2.916 87 T HA 0.454 4.804 4.350 0.000 0.000 0.303 87 T C 0.538 175.285 174.700 0.079 0.000 1.025 87 T CA 0.382 62.533 62.100 0.085 0.000 1.142 87 T CB 0.889 69.835 68.868 0.130 0.000 0.947 87 T HN 0.717 nan 8.240 nan 0.000 0.544 88 V N 6.807 126.753 119.914 0.053 0.000 2.407 88 V HA 0.395 4.515 4.120 0.000 0.000 0.278 88 V C 0.420 176.474 176.094 -0.066 0.000 1.037 88 V CA -0.613 61.688 62.300 0.002 0.000 0.900 88 V CB 1.359 33.175 31.823 -0.012 0.000 0.983 88 V HN 0.846 nan 8.190 nan 0.000 0.459 89 K N 4.268 124.582 120.400 -0.142 0.000 2.263 89 K HA 0.630 4.950 4.320 0.000 0.000 0.272 89 K C -1.360 175.069 176.600 -0.285 0.000 1.033 89 K CA -0.362 55.690 56.287 -0.392 0.000 0.884 89 K CB 1.646 33.922 32.500 -0.374 0.000 1.107 89 K HN 0.510 nan 8.250 nan 0.000 0.460 90 V N 6.863 126.598 119.914 -0.299 0.000 2.483 90 V HA 0.354 4.474 4.120 0.000 0.000 0.297 90 V C -1.243 174.753 176.094 -0.163 0.000 1.027 90 V CA -1.076 61.118 62.300 -0.176 0.000 0.855 90 V CB 1.480 33.234 31.823 -0.114 0.000 0.995 90 V HN 0.765 nan 8.190 nan 0.000 0.424 91 L N 8.736 129.888 121.223 -0.119 0.000 2.313 91 L HA 0.671 5.011 4.340 0.000 0.000 0.282 91 L C -0.158 176.678 176.870 -0.056 0.000 1.092 91 L CA 0.507 55.296 54.840 -0.085 0.000 0.831 91 L CB 1.302 43.324 42.059 -0.062 0.000 1.159 91 L HN 0.684 nan 8.230 nan 0.000 0.442 92 V N 2.006 121.894 119.914 -0.043 0.000 3.046 92 V HA 0.738 4.858 4.120 0.000 0.000 0.316 92 V C -0.791 175.296 176.094 -0.013 0.000 1.104 92 V CA -0.784 61.500 62.300 -0.027 0.000 1.006 92 V CB 1.851 33.658 31.823 -0.027 0.000 1.058 92 V HN 0.869 nan 8.190 nan 0.000 0.440 93 E N 1.323 121.517 120.200 -0.010 0.000 2.260 93 E HA 0.595 4.945 4.350 0.000 0.000 0.266 93 E C -0.075 176.516 176.600 -0.015 0.000 0.887 93 E CA -0.557 55.840 56.400 -0.004 0.000 0.777 93 E CB 1.751 31.451 29.700 -0.001 0.000 1.205 93 E HN 1.269 nan 8.360 nan 0.000 0.414 94 G N 3.414 112.204 108.800 -0.017 0.000 2.442 94 G HA2 0.288 4.248 3.960 0.000 0.000 0.249 94 G HA3 0.288 4.248 3.960 0.000 0.000 0.249 94 G C 0.402 175.242 174.900 -0.101 0.000 1.263 94 G CA -0.174 44.903 45.100 -0.039 0.000 0.846 94 G HN 0.577 nan 8.290 nan 0.000 0.555 95 L N 0.339 121.502 121.223 -0.101 0.000 2.541 95 L HA 0.367 4.707 4.340 0.000 0.000 0.187 95 L C 1.039 177.793 176.870 -0.193 0.000 1.098 95 L CA 0.215 54.960 54.840 -0.158 0.000 0.846 95 L CB -0.010 41.999 42.059 -0.083 0.000 1.151 95 L HN 0.723 nan 8.230 nan 0.000 0.492 96 Q N -0.584 119.163 119.800 -0.089 0.000 2.578 96 Q HA 0.412 4.752 4.340 0.000 0.000 0.284 96 Q C -1.315 174.729 176.000 0.074 0.000 0.960 96 Q CA -0.914 54.855 55.803 -0.057 0.000 0.809 96 Q CB 1.767 30.405 28.738 -0.166 0.000 1.462 96 Q HN -0.004 nan 8.270 nan 0.000 0.392 97 R N 0.196 120.746 120.500 0.085 0.000 2.679 97 R HA 0.740 5.080 4.340 0.000 0.000 0.269 97 R C -0.624 175.783 176.300 0.179 0.000 1.076 97 R CA 0.324 56.489 56.100 0.108 0.000 1.160 97 R CB 1.191 31.546 30.300 0.091 0.000 1.054 97 R HN 0.739 nan 8.270 nan 0.000 0.507 98 A N 1.687 124.574 122.820 0.112 0.000 2.572 98 A HA 0.448 4.768 4.320 0.000 0.000 0.295 98 A C -1.037 176.561 177.584 0.024 0.000 1.072 98 A CA -0.785 51.296 52.037 0.073 0.000 0.691 98 A CB 1.702 20.691 19.000 -0.018 0.000 1.291 98 A HN 0.723 nan 8.150 nan 0.000 0.404 99 R N 1.763 122.269 120.500 0.010 0.000 2.368 99 R HA 0.541 4.881 4.340 0.000 0.000 0.302 99 R C -0.923 175.367 176.300 -0.017 0.000 1.002 99 R CA -0.681 55.423 56.100 0.007 0.000 0.929 99 R CB 0.560 30.869 30.300 0.015 0.000 1.073 99 R HN 0.608 nan 8.270 nan 0.000 0.464 100 I N 3.774 124.337 120.570 -0.013 0.000 2.379 100 I HA 0.026 4.196 4.170 0.000 0.000 0.290 100 I C 0.978 177.082 176.117 -0.021 0.000 1.063 100 I CA 0.420 61.705 61.300 -0.025 0.000 1.351 100 I CB 1.320 39.305 38.000 -0.026 0.000 1.410 100 I HN 0.790 nan 8.210 nan 0.000 0.505 101 S N 4.929 120.613 115.700 -0.027 0.000 2.348 101 S HA 0.188 4.658 4.470 0.000 0.000 0.219 101 S C 0.785 175.374 174.600 -0.019 0.000 1.033 101 S CA 0.519 58.706 58.200 -0.021 0.000 0.974 101 S CB 0.274 63.459 63.200 -0.025 0.000 0.868 101 S HN 0.792 nan 8.310 nan 0.000 0.459 102 A N 0.868 123.676 122.820 -0.020 0.000 2.488 102 A HA 0.677 4.997 4.320 0.000 0.000 0.298 102 A C -1.433 176.144 177.584 -0.012 0.000 1.044 102 A CA -0.466 51.562 52.037 -0.015 0.000 0.693 102 A CB 1.232 20.226 19.000 -0.012 0.000 1.272 102 A HN 0.288 nan 8.150 nan 0.000 0.402 103 L N 3.039 124.257 121.223 -0.009 0.000 2.325 103 L HA 0.765 5.105 4.340 0.000 0.000 0.281 103 L C -0.127 176.768 176.870 0.042 0.000 1.004 103 L CA -0.023 54.819 54.840 0.002 0.000 0.823 103 L CB 1.504 43.536 42.059 -0.045 0.000 1.236 103 L HN 1.002 nan 8.230 nan 0.000 0.415 104 S N 2.665 118.414 115.700 0.082 0.000 2.600 104 S HA 0.510 4.980 4.470 0.000 0.000 0.300 104 S C -0.848 173.854 174.600 0.170 0.000 1.087 104 S CA -0.793 57.463 58.200 0.092 0.000 0.965 104 S CB 2.403 65.623 63.200 0.033 0.000 1.089 104 S HN 0.617 nan 8.310 nan 0.000 0.496 105 D N 0.991 121.456 120.400 0.108 0.000 2.458 105 D HA 0.250 4.890 4.640 0.000 0.000 0.258 105 D C -0.470 175.778 176.300 -0.087 0.000 1.134 105 D CA -0.438 53.563 54.000 0.001 0.000 0.915 105 D CB -0.052 40.728 40.800 -0.033 0.000 1.028 105 D HN 0.506 nan 8.370 nan 0.000 0.508 106 N N 2.135 120.757 118.700 -0.129 0.000 2.715 106 N HA 0.081 4.821 4.740 0.000 0.000 0.254 106 N C 1.496 176.898 175.510 -0.180 0.000 1.306 106 N CA 0.648 53.607 53.050 -0.152 0.000 0.956 106 N CB 0.404 38.779 38.487 -0.186 0.000 1.296 106 N HN 0.745 nan 8.380 nan 0.000 0.512 107 G N 0.956 109.659 108.800 -0.163 0.000 2.674 107 G HA2 -0.406 3.554 3.960 0.000 0.000 0.236 107 G HA3 -0.406 3.554 3.960 0.000 0.000 0.236 107 G C 1.192 175.995 174.900 -0.162 0.000 1.178 107 G CA 0.725 45.739 45.100 -0.144 0.000 0.721 107 G HN 0.409 nan 8.290 nan 0.000 0.515 108 E N 0.672 120.750 120.200 -0.204 0.000 2.102 108 E HA 0.215 4.565 4.350 0.000 0.000 0.190 108 E C 1.125 177.670 176.600 -0.091 0.000 0.971 108 E CA 1.423 57.735 56.400 -0.146 0.000 0.821 108 E CB 0.070 29.696 29.700 -0.122 0.000 0.777 108 E HN 0.942 nan 8.360 nan 0.000 0.460 109 H N -3.784 115.202 119.070 -0.140 0.000 2.950 109 H HA 0.172 4.728 4.556 0.000 0.000 0.307 109 H C -0.928 174.316 175.328 -0.139 0.000 1.403 109 H CA -0.889 55.059 56.048 -0.167 0.000 1.145 109 H CB -0.418 29.312 29.762 -0.053 0.000 1.844 109 H HN -0.142 nan 8.280 nan 0.000 0.515 110 F N 0.970 121.034 119.950 0.190 0.000 2.459 110 F HA 0.343 4.870 4.527 0.000 0.000 0.346 110 F C 1.091 177.004 175.800 0.189 0.000 1.128 110 F CA 0.566 58.631 58.000 0.109 0.000 1.268 110 F CB 1.337 40.380 39.000 0.071 0.000 1.161 110 F HN 0.461 nan 8.300 nan 0.000 0.583 111 S N 1.255 117.132 115.700 0.295 0.000 2.556 111 S HA 0.880 5.350 4.470 0.000 0.000 0.271 111 S C -1.337 173.320 174.600 0.094 0.000 1.135 111 S CA -0.427 57.881 58.200 0.179 0.000 0.858 111 S CB 1.507 64.770 63.200 0.105 0.000 1.114 111 S HN 0.898 nan 8.310 nan 0.000 0.468 112 A N 3.049 125.896 122.820 0.045 0.000 2.587 112 A HA 0.788 5.108 4.320 0.000 0.000 0.293 112 A C -1.524 176.045 177.584 -0.025 0.000 1.087 112 A CA -0.677 51.363 52.037 0.005 0.000 0.692 112 A CB 1.529 20.524 19.000 -0.008 0.000 1.291 112 A HN 0.498 nan 8.150 nan 0.000 0.407 113 K N 1.262 121.642 120.400 -0.033 0.000 2.264 113 K HA 0.651 4.971 4.320 0.000 0.000 0.277 113 K C -0.203 176.357 176.600 -0.066 0.000 1.067 113 K CA 0.049 56.306 56.287 -0.050 0.000 0.900 113 K CB 0.864 33.342 32.500 -0.037 0.000 1.124 113 K HN 0.920 nan 8.250 nan 0.000 0.469 114 A N 3.477 126.233 122.820 -0.106 0.000 2.311 114 A HA 0.483 4.803 4.320 0.000 0.000 0.334 114 A C -0.772 176.712 177.584 -0.167 0.000 1.139 114 A CA -0.578 51.377 52.037 -0.136 0.000 0.830 114 A CB 0.804 19.690 19.000 -0.190 0.000 1.234 114 A HN 0.718 nan 8.150 nan 0.000 0.483 115 E N 0.924 121.045 120.200 -0.132 0.000 2.279 115 E HA 0.369 4.719 4.350 0.000 0.000 0.252 115 E C -1.588 174.995 176.600 -0.028 0.000 0.894 115 E CA -0.353 55.993 56.400 -0.090 0.000 0.785 115 E CB 0.619 30.303 29.700 -0.027 0.000 1.237 115 E HN 0.646 nan 8.360 nan 0.000 0.418 116 Y N 2.099 122.404 120.300 0.007 0.000 2.904 116 Y HA 0.049 4.599 4.550 0.000 0.000 0.336 116 Y C 0.984 176.890 175.900 0.010 0.000 1.263 116 Y CA 0.114 58.218 58.100 0.007 0.000 1.547 116 Y CB 0.360 38.824 38.460 0.007 0.000 1.272 116 Y HN 0.468 nan 8.280 nan 0.000 0.596 117 L N 0.000 121.349 121.223 0.211 0.000 2.949 117 L HA 0.000 4.340 4.340 0.000 0.000 0.249 117 L CA 0.000 54.908 54.840 0.113 0.000 0.813 117 L CB 0.000 42.112 42.059 0.088 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502