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 1ntz_1_G DATA FIRST_RESID 1 DATA SEQUENCE GRQFGHLTRV RHVITYSLSP FEQRAFPHYF SKGIPNVLRR TRACILRVAP DATA SEQUENCE PFVAFYLVYT WGTQEFEKSK RKNPA 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 1 G C 0.000 174.906 174.900 0.009 0.000 0.000 1 G CA 0.000 45.102 45.100 0.003 0.000 0.000 2 R N -2.354 118.149 120.500 0.005 0.000 1.174 2 R HA -0.155 4.185 4.340 0.000 0.000 0.006 2 R C 0.465 176.782 176.300 0.028 0.000 0.962 2 R CA 0.685 56.785 56.100 -0.000 0.000 1.988 2 R CB -1.779 28.506 30.300 -0.024 0.000 0.111 2 R HN 1.571 nan 8.270 nan 0.000 0.733 3 Q N 0.314 120.152 119.800 0.063 0.000 0.390 3 Q HA -0.093 4.247 4.340 0.000 0.000 0.296 3 Q C -1.257 174.811 176.000 0.113 0.000 1.087 3 Q CA 1.245 57.133 55.803 0.142 0.000 0.275 3 Q CB -0.820 28.030 28.738 0.188 0.000 5.572 3 Q HN 0.358 nan 8.270 nan 0.000 0.308 4 F N -0.688 119.273 119.950 0.019 0.000 2.529 4 F HA 0.563 5.090 4.527 0.000 0.000 0.320 4 F C 0.974 176.731 175.800 -0.071 0.000 1.118 4 F CA 1.060 59.051 58.000 -0.016 0.000 0.915 4 F CB 2.108 41.095 39.000 -0.021 0.000 1.161 4 F HN 0.743 nan 8.300 nan 0.000 0.445 5 G N 2.100 110.921 108.800 0.034 0.000 2.201 5 G HA2 -0.261 3.699 3.960 0.000 0.000 0.212 5 G HA3 -0.261 3.699 3.960 0.000 0.000 0.212 5 G C 0.224 174.938 174.900 -0.310 0.000 0.994 5 G CA -0.090 44.929 45.100 -0.134 0.000 0.644 5 G HN 0.797 nan 8.290 nan 0.000 0.508 6 H N -0.318 118.752 119.070 -0.000 0.000 2.767 6 H HA 0.483 5.039 4.556 0.000 0.000 0.260 6 H C 2.166 177.465 175.328 -0.049 0.000 1.172 6 H CA -0.303 55.734 56.048 -0.019 0.000 1.048 6 H CB 0.404 30.161 29.762 -0.009 0.000 1.697 6 H HN 0.316 nan 8.280 nan 0.000 0.606 7 L N -0.655 120.569 121.223 0.001 0.000 1.982 7 L HA 0.064 4.404 4.340 0.000 0.000 0.206 7 L C 1.059 177.907 176.870 -0.036 0.000 1.078 7 L CA 1.147 55.953 54.840 -0.057 0.000 0.749 7 L CB 0.106 42.069 42.059 -0.160 0.000 0.894 7 L HN 0.153 nan 8.230 nan 0.000 0.436 8 T N -1.968 112.560 114.554 -0.043 0.000 2.739 8 T HA 0.293 4.643 4.350 0.000 0.000 0.303 8 T C -1.476 173.203 174.700 -0.034 0.000 1.389 8 T CA -0.785 61.296 62.100 -0.032 0.000 1.001 8 T CB 1.640 70.484 68.868 -0.040 0.000 1.436 8 T HN 0.135 nan 8.240 nan 0.000 0.500 9 R N 2.072 122.553 120.500 -0.031 0.000 2.221 9 R HA 0.687 5.027 4.340 0.000 0.000 0.327 9 R C -1.562 174.706 176.300 -0.054 0.000 1.033 9 R CA -0.340 55.736 56.100 -0.040 0.000 0.887 9 R CB 0.393 30.674 30.300 -0.033 0.000 1.057 9 R HN 0.406 nan 8.270 nan 0.000 0.455 10 V N 5.552 125.424 119.914 -0.070 0.000 2.638 10 V HA 0.547 4.667 4.120 0.000 0.000 0.306 10 V C -0.429 175.577 176.094 -0.146 0.000 1.052 10 V CA -0.875 61.374 62.300 -0.085 0.000 0.885 10 V CB 1.998 33.783 31.823 -0.063 0.000 0.999 10 V HN 0.839 nan 8.190 nan 0.000 0.424 11 R N 2.794 123.163 120.500 -0.218 0.000 2.744 11 R HA 0.610 4.950 4.340 0.000 0.000 0.279 11 R C -0.629 175.412 176.300 -0.431 0.000 0.977 11 R CA -0.910 54.900 56.100 -0.485 0.000 0.906 11 R CB 1.437 31.233 30.300 -0.840 0.000 1.197 11 R HN 0.939 nan 8.270 nan 0.000 0.463 12 H N -1.246 117.817 119.070 -0.012 0.000 2.826 12 H HA -0.112 4.444 4.556 0.000 0.000 0.306 12 H C -0.986 174.333 175.328 -0.014 0.000 1.235 12 H CA 0.293 56.334 56.048 -0.011 0.000 1.150 12 H CB -1.883 27.877 29.762 -0.004 0.000 1.409 12 H HN 0.175 nan 8.280 nan 0.000 0.420 13 V N 2.024 121.957 119.914 0.031 0.000 2.443 13 V HA 0.384 4.504 4.120 0.000 0.000 0.293 13 V C 0.876 176.944 176.094 -0.043 0.000 1.021 13 V CA -0.616 61.688 62.300 0.005 0.000 0.848 13 V CB 2.254 34.071 31.823 -0.010 0.000 0.998 13 V HN 0.215 nan 8.190 nan 0.000 0.424 14 I N 3.440 123.967 120.570 -0.073 0.000 2.488 14 I HA 0.504 4.674 4.170 0.000 0.000 0.299 14 I C 0.178 176.126 176.117 -0.282 0.000 0.984 14 I CA -0.117 61.053 61.300 -0.218 0.000 1.250 14 I CB 1.856 39.676 38.000 -0.299 0.000 1.389 14 I HN 0.478 nan 8.210 nan 0.000 0.488 15 T N 4.693 119.031 114.554 -0.361 0.000 2.930 15 T HA 0.395 4.745 4.350 0.000 0.000 0.313 15 T C -0.805 173.723 174.700 -0.286 0.000 1.019 15 T CA -0.468 61.487 62.100 -0.240 0.000 1.004 15 T CB 0.161 68.972 68.868 -0.094 0.000 0.987 15 T HN 0.151 nan 8.240 nan 0.000 0.456 16 Y N 1.451 121.760 120.300 0.016 0.000 2.335 16 Y HA 0.568 5.118 4.550 0.000 0.000 0.331 16 Y C 1.105 177.014 175.900 0.015 0.000 1.094 16 Y CA -0.341 57.767 58.100 0.015 0.000 1.253 16 Y CB 0.975 39.444 38.460 0.015 0.000 1.203 16 Y HN 0.461 nan 8.280 nan 0.000 0.508 17 S N 2.656 118.440 115.700 0.141 0.000 2.627 17 S HA 0.724 5.194 4.470 0.000 0.000 0.283 17 S C -1.821 172.829 174.600 0.082 0.000 1.127 17 S CA -0.680 57.573 58.200 0.088 0.000 0.863 17 S CB 1.993 65.222 63.200 0.049 0.000 1.121 17 S HN 0.457 nan 8.310 nan 0.000 0.479 18 L N 1.522 122.783 121.223 0.063 0.000 2.401 18 L HA 0.665 5.005 4.340 0.000 0.000 0.266 18 L C -0.057 176.845 176.870 0.055 0.000 0.991 18 L CA -0.267 54.607 54.840 0.057 0.000 0.818 18 L CB 2.018 44.107 42.059 0.050 0.000 1.321 18 L HN 0.671 nan 8.230 nan 0.000 0.413 19 S N 4.855 120.596 115.700 0.067 0.000 2.560 19 S HA 0.254 4.724 4.470 0.000 0.000 0.284 19 S C -1.510 173.155 174.600 0.107 0.000 1.327 19 S CA -0.462 57.798 58.200 0.100 0.000 1.055 19 S CB 0.551 63.821 63.200 0.116 0.000 0.868 19 S HN 0.656 nan 8.310 nan 0.000 0.506 20 P HA -0.071 nan 4.420 nan 0.000 0.225 20 P C 0.615 177.869 177.300 -0.077 0.000 1.148 20 P CA 1.150 64.242 63.100 -0.013 0.000 0.779 20 P CB -0.099 31.560 31.700 -0.067 0.000 0.780 21 F N 0.066 120.005 119.950 -0.018 0.000 2.797 21 F HA 0.145 4.672 4.527 0.000 0.000 0.302 21 F C 1.899 177.693 175.800 -0.010 0.000 1.130 21 F CA 0.593 58.585 58.000 -0.014 0.000 1.387 21 F CB -0.118 38.876 39.000 -0.011 0.000 1.107 21 F HN -0.072 nan 8.300 nan 0.000 0.577 22 E N -0.239 120.038 120.200 0.128 0.000 2.601 22 E HA 0.093 4.443 4.350 0.000 0.000 0.219 22 E C 0.253 176.875 176.600 0.036 0.000 0.964 22 E CA -0.044 56.403 56.400 0.079 0.000 1.050 22 E CB 0.554 30.299 29.700 0.076 0.000 1.068 22 E HN 0.462 nan 8.360 nan 0.000 0.496 23 Q N 0.613 120.419 119.800 0.010 0.000 2.528 23 Q HA 0.483 4.823 4.340 0.000 0.000 0.289 23 Q C -0.620 175.355 176.000 -0.043 0.000 1.091 23 Q CA -1.210 54.587 55.803 -0.010 0.000 0.797 23 Q CB 1.395 30.129 28.738 -0.008 0.000 1.466 23 Q HN -0.069 nan 8.270 nan 0.000 0.436 24 R N -0.236 120.239 120.500 -0.042 0.000 2.404 24 R HA 0.645 4.985 4.340 0.000 0.000 0.291 24 R C 0.193 176.417 176.300 -0.127 0.000 1.025 24 R CA 0.053 56.119 56.100 -0.057 0.000 0.991 24 R CB 1.062 31.356 30.300 -0.009 0.000 1.053 24 R HN 0.754 nan 8.270 nan 0.000 0.479 25 A N 2.750 125.428 122.820 -0.236 0.000 2.014 25 A HA 0.056 4.376 4.320 0.000 0.000 0.218 25 A C 0.163 177.285 177.584 -0.770 0.000 1.163 25 A CA 0.497 52.200 52.037 -0.557 0.000 0.652 25 A CB -0.195 18.335 19.000 -0.785 0.000 0.808 25 A HN 0.642 nan 8.150 nan 0.000 0.449 26 F N -0.224 119.693 119.950 -0.056 0.000 2.686 26 F HA 0.390 4.917 4.527 0.000 0.000 0.365 26 F C -2.252 173.569 175.800 0.034 0.000 1.196 26 F CA -2.441 55.547 58.000 -0.021 0.000 1.198 26 F CB 0.573 39.457 39.000 -0.195 0.000 1.454 26 F HN -0.027 nan 8.300 nan 0.000 0.539 27 P HA -0.042 nan 4.420 nan 0.000 0.335 27 P C -0.151 177.207 177.300 0.097 0.000 1.416 27 P CA 0.064 63.195 63.100 0.052 0.000 0.828 27 P CB 0.189 31.937 31.700 0.080 0.000 1.966 28 H N -1.545 117.601 119.070 0.126 0.000 5.096 28 H HA -0.066 4.490 4.556 0.000 0.000 0.161 28 H C 0.936 176.337 175.328 0.122 0.000 0.953 28 H CA 0.375 56.497 56.048 0.123 0.000 1.391 28 H CB -1.734 28.071 29.762 0.071 0.000 1.595 28 H HN 0.307 nan 8.280 nan 0.000 0.935 29 Y N 0.416 120.784 120.300 0.113 0.000 2.145 29 Y HA -0.253 4.297 4.550 0.000 0.000 0.286 29 Y C 1.180 176.944 175.900 -0.227 0.000 1.145 29 Y CA 1.485 59.542 58.100 -0.071 0.000 1.148 29 Y CB -0.003 38.355 38.460 -0.172 0.000 0.981 29 Y HN 0.391 nan 8.280 nan 0.000 0.507 30 F N -1.226 118.780 119.950 0.093 0.000 2.374 30 F HA -0.060 4.467 4.527 0.000 0.000 0.291 30 F C 2.417 178.218 175.800 0.002 0.000 1.084 30 F CA 0.802 58.803 58.000 0.002 0.000 1.413 30 F CB -0.744 38.294 39.000 0.063 0.000 1.099 30 F HN -0.122 nan 8.300 nan 0.000 0.534 31 S N 1.040 116.881 115.700 0.235 0.000 2.426 31 S HA -0.230 4.240 4.470 0.000 0.000 0.220 31 S C 1.854 176.498 174.600 0.074 0.000 1.040 31 S CA 1.388 59.685 58.200 0.161 0.000 1.094 31 S CB -0.628 62.708 63.200 0.227 0.000 1.072 31 S HN 0.284 nan 8.310 nan 0.000 0.415 32 K N 1.143 121.584 120.400 0.067 0.000 2.217 32 K HA 0.051 4.371 4.320 0.000 0.000 0.202 32 K C 2.412 178.979 176.600 -0.055 0.000 1.051 32 K CA 0.714 56.991 56.287 -0.015 0.000 0.952 32 K CB -0.604 31.869 32.500 -0.045 0.000 0.736 32 K HN 0.437 nan 8.250 nan 0.000 0.453 33 G N 2.298 111.033 108.800 -0.109 0.000 2.587 33 G HA2 -0.304 3.656 3.960 0.000 0.000 0.217 33 G HA3 -0.304 3.656 3.960 0.000 0.000 0.217 33 G C 1.454 176.241 174.900 -0.188 0.000 1.240 33 G CA 0.907 45.859 45.100 -0.247 0.000 0.794 33 G HN 0.300 nan 8.290 nan 0.000 0.580 34 I N 1.789 122.275 120.570 -0.141 0.000 2.194 34 I HA -0.128 4.042 4.170 0.000 0.000 0.246 34 I C -0.137 175.952 176.117 -0.047 0.000 1.093 34 I CA 1.299 62.555 61.300 -0.074 0.000 1.355 34 I CB -0.491 37.503 38.000 -0.010 0.000 1.046 34 I HN 0.136 nan 8.210 nan 0.000 0.413 35 P HA -0.170 nan 4.420 nan 0.000 0.216 35 P C 1.184 178.463 177.300 -0.035 0.000 1.153 35 P CA 1.606 64.689 63.100 -0.028 0.000 0.858 35 P CB -0.279 31.406 31.700 -0.025 0.000 0.789 36 N N -0.646 118.025 118.700 -0.049 0.000 2.120 36 N HA -0.112 4.628 4.740 0.000 0.000 0.188 36 N C 1.787 177.270 175.510 -0.045 0.000 1.024 36 N CA 1.354 54.376 53.050 -0.048 0.000 0.852 36 N CB -0.849 37.603 38.487 -0.058 0.000 1.003 36 N HN 0.073 nan 8.380 nan 0.000 0.424 37 V N 0.427 120.307 119.914 -0.057 0.000 2.427 37 V HA -0.096 4.024 4.120 0.000 0.000 0.248 37 V C 2.085 178.160 176.094 -0.032 0.000 1.051 37 V CA 1.165 63.436 62.300 -0.047 0.000 1.048 37 V CB -0.513 31.275 31.823 -0.058 0.000 0.666 37 V HN 0.134 nan 8.190 nan 0.000 0.456 38 L N -0.125 121.081 121.223 -0.028 0.000 2.056 38 L HA -0.073 4.267 4.340 0.000 0.000 0.207 38 L C 3.042 179.902 176.870 -0.017 0.000 1.078 38 L CA 2.148 56.976 54.840 -0.019 0.000 0.749 38 L CB -0.797 41.252 42.059 -0.016 0.000 0.901 38 L HN 0.275 nan 8.230 nan 0.000 0.433 39 R N 0.460 120.949 120.500 -0.019 0.000 2.096 39 R HA -0.128 4.212 4.340 0.000 0.000 0.235 39 R C 2.407 178.698 176.300 -0.014 0.000 1.127 39 R CA 1.362 57.452 56.100 -0.016 0.000 0.968 39 R CB -0.060 30.229 30.300 -0.018 0.000 0.861 39 R HN 0.351 nan 8.270 nan 0.000 0.440 40 R N -0.867 119.623 120.500 -0.017 0.000 2.115 40 R HA -0.030 4.310 4.340 0.000 0.000 0.226 40 R C 2.142 178.435 176.300 -0.011 0.000 1.100 40 R CA 1.692 57.784 56.100 -0.014 0.000 0.980 40 R CB -0.168 30.122 30.300 -0.017 0.000 0.875 40 R HN 0.253 nan 8.270 nan 0.000 0.445 41 T N 0.694 115.240 114.554 -0.013 0.000 2.737 41 T HA -0.104 4.246 4.350 0.000 0.000 0.265 41 T C 1.789 176.485 174.700 -0.007 0.000 1.038 41 T CA 1.073 63.166 62.100 -0.011 0.000 1.144 41 T CB -0.153 68.707 68.868 -0.014 0.000 0.866 41 T HN 0.260 nan 8.240 nan 0.000 0.434 42 R N 1.237 121.733 120.500 -0.007 0.000 2.096 42 R HA -0.043 4.297 4.340 0.000 0.000 0.240 42 R C 2.841 179.141 176.300 -0.001 0.000 1.139 42 R CA 1.442 57.539 56.100 -0.004 0.000 0.952 42 R CB -0.616 29.681 30.300 -0.005 0.000 0.854 42 R HN 0.397 nan 8.270 nan 0.000 0.436 43 A N 0.514 123.333 122.820 -0.002 0.000 2.024 43 A HA -0.200 4.120 4.320 0.000 0.000 0.220 43 A C 2.368 179.955 177.584 0.004 0.000 1.164 43 A CA 1.679 53.716 52.037 0.000 0.000 0.643 43 A CB -0.616 18.383 19.000 -0.002 0.000 0.806 43 A HN 0.705 nan 8.150 nan 0.000 0.451 44 C N -1.713 117.591 119.300 0.006 0.000 3.188 44 C HA 0.395 4.855 4.460 0.000 0.000 0.315 44 C C 2.286 177.288 174.990 0.020 0.000 1.285 44 C CA 0.163 59.189 59.018 0.013 0.000 1.729 44 C CB -1.273 26.474 27.740 0.013 0.000 2.257 44 C HN 0.543 nan 8.230 nan 0.000 0.645 45 I N 2.130 122.709 120.570 0.014 0.000 2.118 45 I HA -0.228 3.942 4.170 0.000 0.000 0.241 45 I C 2.450 178.586 176.117 0.031 0.000 1.070 45 I CA 1.923 63.235 61.300 0.020 0.000 1.327 45 I CB -0.892 37.114 38.000 0.009 0.000 1.034 45 I HN 0.227 nan 8.210 nan 0.000 0.405 46 L N 0.242 121.479 121.223 0.022 0.000 2.450 46 L HA -0.130 4.210 4.340 0.000 0.000 0.224 46 L C 2.542 179.429 176.870 0.029 0.000 1.149 46 L CA 1.191 56.045 54.840 0.023 0.000 0.816 46 L CB -0.484 41.583 42.059 0.014 0.000 0.932 46 L HN 0.277 nan 8.230 nan 0.000 0.449 47 R N -2.079 118.441 120.500 0.035 0.000 2.221 47 R HA 0.077 4.417 4.340 0.000 0.000 0.195 47 R C 1.909 178.247 176.300 0.063 0.000 0.956 47 R CA 0.205 56.328 56.100 0.037 0.000 1.064 47 R CB 0.147 30.464 30.300 0.028 0.000 1.049 47 R HN 0.070 nan 8.270 nan 0.000 0.534 48 V N 0.674 120.642 119.914 0.090 0.000 2.403 48 V HA 0.070 4.190 4.120 0.000 0.000 0.239 48 V C 2.326 178.576 176.094 0.261 0.000 1.041 48 V CA 1.548 63.950 62.300 0.170 0.000 1.051 48 V CB -0.670 31.236 31.823 0.138 0.000 0.704 48 V HN 0.285 nan 8.190 nan 0.000 0.472 49 A N 1.334 124.254 122.820 0.167 0.000 1.869 49 A HA -0.204 4.116 4.320 0.000 0.000 0.218 49 A C 0.590 178.284 177.584 0.183 0.000 1.203 49 A CA 2.705 54.841 52.037 0.165 0.000 0.638 49 A CB -2.195 16.845 19.000 0.066 0.000 0.831 49 A HN 0.531 nan 8.150 nan 0.000 0.450 50 P HA -0.150 nan 4.420 nan 0.000 0.214 50 P C -1.351 175.999 177.300 0.083 0.000 1.169 50 P CA 2.285 65.433 63.100 0.079 0.000 0.908 50 P CB -1.078 30.648 31.700 0.044 0.000 0.791 51 P HA -0.193 nan 4.420 nan 0.000 0.216 51 P C 1.336 178.615 177.300 -0.034 0.000 1.154 51 P CA 1.440 64.501 63.100 -0.065 0.000 0.865 51 P CB -0.594 30.973 31.700 -0.222 0.000 0.789 52 F N -0.587 119.420 119.950 0.095 0.000 2.146 52 F HA -0.152 4.375 4.527 0.000 0.000 0.298 52 F C 2.391 178.331 175.800 0.234 0.000 1.096 52 F CA 1.426 59.522 58.000 0.160 0.000 1.275 52 F CB -1.575 37.487 39.000 0.104 0.000 1.008 52 F HN -0.202 nan 8.300 nan 0.000 0.480 53 V N -0.861 119.235 119.914 0.303 0.000 2.407 53 V HA -0.176 3.944 4.120 0.000 0.000 0.248 53 V C 2.313 178.539 176.094 0.221 0.000 1.055 53 V CA 1.602 64.019 62.300 0.196 0.000 1.049 53 V CB -1.463 30.378 31.823 0.031 0.000 0.662 53 V HN 0.212 nan 8.190 nan 0.000 0.455 54 A N 0.392 123.316 122.820 0.174 0.000 1.917 54 A HA -0.196 4.124 4.320 0.000 0.000 0.219 54 A C 2.150 179.849 177.584 0.191 0.000 1.182 54 A CA 2.210 54.330 52.037 0.137 0.000 0.633 54 A CB -0.981 18.069 19.000 0.083 0.000 0.819 54 A HN 0.880 nan 8.150 nan 0.000 0.448 55 F N -0.975 119.048 119.950 0.122 0.000 2.113 55 F HA -0.175 4.352 4.527 0.000 0.000 0.297 55 F C 2.135 178.082 175.800 0.245 0.000 1.103 55 F CA 1.934 60.023 58.000 0.148 0.000 1.248 55 F CB -0.577 38.492 39.000 0.114 0.000 0.999 55 F HN 0.338 nan 8.300 nan 0.000 0.475 56 Y N 1.328 121.596 120.300 -0.054 0.000 2.114 56 Y HA -0.282 4.268 4.550 0.000 0.000 0.282 56 Y C 1.937 177.791 175.900 -0.076 0.000 1.165 56 Y CA 2.250 60.262 58.100 -0.147 0.000 1.148 56 Y CB -0.722 37.775 38.460 0.062 0.000 0.972 56 Y HN 0.183 nan 8.280 nan 0.000 0.504 57 L N -1.327 120.082 121.223 0.309 0.000 2.005 57 L HA -0.205 4.135 4.340 0.000 0.000 0.207 57 L C 2.408 179.343 176.870 0.108 0.000 1.072 57 L CA 1.231 56.209 54.840 0.229 0.000 0.744 57 L CB -0.970 41.202 42.059 0.187 0.000 0.895 57 L HN 0.074 nan 8.230 nan 0.000 0.433 58 V N -0.694 119.249 119.914 0.049 0.000 2.469 58 V HA -0.337 3.783 4.120 0.000 0.000 0.251 58 V C 2.229 178.351 176.094 0.048 0.000 1.064 58 V CA 1.941 64.275 62.300 0.056 0.000 1.066 58 V CB -0.729 31.124 31.823 0.051 0.000 0.667 58 V HN 0.443 nan 8.190 nan 0.000 0.461 59 Y N 2.022 122.131 120.300 -0.318 0.000 2.133 59 Y HA -0.270 4.280 4.550 0.000 0.000 0.287 59 Y C 2.828 178.605 175.900 -0.205 0.000 1.134 59 Y CA 2.335 60.205 58.100 -0.383 0.000 1.133 59 Y CB -0.514 37.460 38.460 -0.810 0.000 0.987 59 Y HN 0.408 nan 8.280 nan 0.000 0.502 60 T N -2.366 112.118 114.554 -0.116 0.000 2.777 60 T HA -0.259 4.091 4.350 0.000 0.000 0.266 60 T C 1.625 176.274 174.700 -0.085 0.000 1.040 60 T CA 1.164 63.172 62.100 -0.153 0.000 1.141 60 T CB -1.239 67.578 68.868 -0.084 0.000 0.868 60 T HN 0.692 nan 8.240 nan 0.000 0.444 61 W N 2.548 123.775 121.300 -0.122 0.000 2.354 61 W HA 0.079 4.739 4.660 0.000 0.000 0.315 61 W C 2.538 179.000 176.519 -0.095 0.000 1.206 61 W CA 1.427 58.726 57.345 -0.077 0.000 1.290 61 W CB -0.794 28.642 29.460 -0.040 0.000 1.152 61 W HN 0.291 nan 8.180 nan 0.000 0.489 62 G N -0.476 108.422 108.800 0.164 0.000 2.469 62 G HA2 -0.307 3.653 3.960 0.000 0.000 0.220 62 G HA3 -0.307 3.653 3.960 0.000 0.000 0.220 62 G C 1.369 176.117 174.900 -0.253 0.000 1.136 62 G CA 1.753 46.843 45.100 -0.016 0.000 0.759 62 G HN 0.339 nan 8.290 nan 0.000 0.562 63 T N 0.320 114.683 114.554 -0.318 0.000 2.770 63 T HA -0.065 4.285 4.350 0.000 0.000 0.263 63 T C 2.407 177.001 174.700 -0.177 0.000 1.039 63 T CA 1.333 63.276 62.100 -0.263 0.000 1.142 63 T CB -0.189 68.430 68.868 -0.415 0.000 0.868 63 T HN 0.322 nan 8.240 nan 0.000 0.435 64 Q N 0.381 120.013 119.800 -0.280 0.000 2.061 64 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 64 Q C 2.438 178.225 176.000 -0.355 0.000 0.984 64 Q CA 1.654 57.288 55.803 -0.283 0.000 0.846 64 Q CB -0.128 28.438 28.738 -0.286 0.000 0.902 64 Q HN 0.449 nan 8.270 nan 0.000 0.421 65 E N 0.341 120.179 120.200 -0.603 0.000 2.051 65 E HA -0.212 4.138 4.350 0.000 0.000 0.192 65 E C 1.549 177.985 176.600 -0.274 0.000 0.991 65 E CA 1.275 57.328 56.400 -0.578 0.000 0.799 65 E CB -0.380 28.698 29.700 -1.036 0.000 0.748 65 E HN 0.350 nan 8.360 nan 0.000 0.449 66 F N 1.380 121.129 119.950 -0.335 0.000 2.069 66 F HA -0.163 4.364 4.527 0.000 0.000 0.298 66 F C 2.072 177.774 175.800 -0.163 0.000 1.113 66 F CA 2.197 60.073 58.000 -0.207 0.000 1.214 66 F CB -0.364 38.529 39.000 -0.180 0.000 0.978 66 F HN 0.070 nan 8.300 nan 0.000 0.474 67 E N -0.075 119.904 120.200 -0.369 0.000 2.106 67 E HA -0.184 4.166 4.350 0.000 0.000 0.192 67 E C 2.154 178.569 176.600 -0.308 0.000 0.984 67 E CA 0.882 57.032 56.400 -0.417 0.000 0.806 67 E CB -0.099 29.492 29.700 -0.182 0.000 0.750 67 E HN 0.414 nan 8.360 nan 0.000 0.458 68 K N 0.072 120.327 120.400 -0.241 0.000 2.288 68 K HA -0.016 4.304 4.320 0.000 0.000 0.201 68 K C 2.179 178.669 176.600 -0.184 0.000 1.048 68 K CA 0.377 56.551 56.287 -0.188 0.000 0.956 68 K CB 0.051 32.451 32.500 -0.168 0.000 0.746 68 K HN -0.070 nan 8.250 nan 0.000 0.461 69 S N 0.938 116.505 115.700 -0.222 0.000 2.428 69 S HA -0.019 4.451 4.470 0.000 0.000 0.230 69 S C 1.109 175.601 174.600 -0.179 0.000 1.014 69 S CA 0.963 59.056 58.200 -0.178 0.000 0.957 69 S CB 0.128 63.236 63.200 -0.154 0.000 0.784 69 S HN 0.176 nan 8.310 nan 0.000 0.499 70 K N 1.250 121.500 120.400 -0.250 0.000 2.790 70 K HA 0.184 4.504 4.320 0.000 0.000 0.229 70 K C 0.093 176.604 176.600 -0.150 0.000 1.040 70 K CA 0.135 56.295 56.287 -0.210 0.000 1.211 70 K CB 0.189 32.517 32.500 -0.286 0.000 1.002 70 K HN 0.271 nan 8.250 nan 0.000 0.479 71 R N 0.211 120.636 120.500 -0.125 0.000 2.888 71 R HA 0.470 4.810 4.340 0.000 0.000 0.264 71 R C -1.061 175.196 176.300 -0.073 0.000 1.045 71 R CA -1.085 54.959 56.100 -0.093 0.000 0.962 71 R CB 1.580 31.823 30.300 -0.094 0.000 1.210 71 R HN -0.211 nan 8.270 nan 0.000 0.479 72 K N 0.311 120.678 120.400 -0.056 0.000 2.583 72 K HA 0.220 4.540 4.320 0.000 0.000 0.260 72 K C -1.128 175.451 176.600 -0.035 0.000 0.931 72 K CA -0.449 55.812 56.287 -0.044 0.000 0.849 72 K CB 1.354 33.830 32.500 -0.040 0.000 1.347 72 K HN 0.577 nan 8.250 nan 0.000 0.425 73 N N 1.846 120.529 118.700 -0.029 0.000 1.903 73 N HA 0.361 5.101 4.740 0.000 0.000 0.238 73 N C -1.520 173.979 175.510 -0.019 0.000 1.090 73 N CA -0.137 52.899 53.050 -0.023 0.000 1.095 73 N CB -0.277 38.197 38.487 -0.021 0.000 1.462 73 N HN 0.514 nan 8.380 nan 0.000 0.536 74 P HA 0.330 nan 4.420 nan 0.000 0.277 74 P C -0.707 176.585 177.300 -0.013 0.000 1.276 74 P CA -0.050 63.042 63.100 -0.013 0.000 0.788 74 P CB 0.185 31.878 31.700 -0.010 0.000 1.114 75 A N 0.000 122.814 122.820 -0.011 0.000 2.254 75 A HA 0.000 4.320 4.320 0.000 0.000 0.244 75 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 75 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 75 A HN 0.000 nan 8.150 nan 0.000 0.486