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 2wh1_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKTV 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 0.000 176.601 176.600 0.002 0.000 0.988 3 K CA 0.000 56.288 56.287 0.002 0.000 0.838 3 K CB 0.000 32.501 32.500 0.001 0.000 1.064 4 I N 2.218 122.789 120.570 0.002 0.000 2.468 4 I HA 0.336 4.506 4.170 0.000 0.000 0.285 4 I C -0.761 175.358 176.117 0.003 0.000 1.039 4 I CA -0.865 60.436 61.300 0.002 0.000 1.074 4 I CB 1.862 39.863 38.000 0.001 0.000 1.228 4 I HN -0.000 nan 8.210 nan 0.000 0.436 5 R N 7.421 127.923 120.500 0.003 0.000 2.254 5 R HA 0.682 5.022 4.340 0.000 0.000 0.318 5 R C -0.867 175.435 176.300 0.004 0.000 1.031 5 R CA -0.378 55.724 56.100 0.004 0.000 0.905 5 R CB 1.033 31.336 30.300 0.005 0.000 1.050 5 R HN 0.720 nan 8.270 nan 0.000 0.456 6 I N 0.751 121.324 120.570 0.005 0.000 2.545 6 I HA 0.546 4.716 4.170 0.000 0.000 0.292 6 I C -1.116 175.006 176.117 0.007 0.000 1.040 6 I CA -1.001 60.302 61.300 0.005 0.000 1.068 6 I CB 2.172 40.174 38.000 0.003 0.000 1.251 6 I HN 0.335 nan 8.210 nan 0.000 0.424 7 K N 7.366 127.770 120.400 0.006 0.000 2.274 7 K HA 0.568 4.888 4.320 0.000 0.000 0.262 7 K C -1.071 175.532 176.600 0.006 0.000 0.961 7 K CA -0.498 55.795 56.287 0.009 0.000 0.833 7 K CB 2.467 34.972 32.500 0.010 0.000 1.102 7 K HN 0.720 nan 8.250 nan 0.000 0.436 8 L N 4.465 125.695 121.223 0.012 0.000 2.445 8 L HA 0.390 4.730 4.340 0.000 0.000 0.252 8 L C 0.032 176.910 176.870 0.013 0.000 1.105 8 L CA -0.476 54.368 54.840 0.006 0.000 0.943 8 L CB 0.637 42.703 42.059 0.012 0.000 1.277 8 L HN 0.265 nan 8.230 nan 0.000 0.465 9 R N 1.826 122.325 120.500 -0.002 0.000 2.248 9 R HA 0.510 4.850 4.340 0.000 0.000 0.337 9 R C 0.352 176.617 176.300 -0.059 0.000 1.106 9 R CA -0.257 55.845 56.100 0.003 0.000 0.959 9 R CB 1.096 31.400 30.300 0.007 0.000 1.075 9 R HN 0.549 nan 8.270 nan 0.000 0.480 10 G N 0.679 109.458 108.800 -0.035 0.000 2.714 10 G HA2 0.421 4.381 3.960 0.000 0.000 0.292 10 G HA3 0.421 4.381 3.960 0.000 0.000 0.292 10 G C -0.018 174.864 174.900 -0.031 0.000 1.308 10 G CA -0.729 44.288 45.100 -0.139 0.000 0.964 10 G HN 0.438 nan 8.290 nan 0.000 0.484 11 F N -0.997 118.853 119.950 -0.167 0.000 2.220 11 F HA 0.147 4.674 4.527 0.000 0.000 0.290 11 F C 1.177 176.613 175.800 -0.607 0.000 1.080 11 F CA -0.068 57.749 58.000 -0.305 0.000 1.318 11 F CB 0.588 39.479 39.000 -0.181 0.000 1.063 11 F HN 0.225 nan 8.300 nan 0.000 0.498 12 D N -0.348 119.961 120.400 -0.152 0.000 2.225 12 D HA 0.042 4.682 4.640 0.000 0.000 0.249 12 D C 0.658 176.955 176.300 -0.005 0.000 1.052 12 D CA -0.237 53.665 54.000 -0.163 0.000 0.909 12 D CB 0.829 41.632 40.800 0.005 0.000 1.186 12 D HN 0.394 nan 8.370 nan 0.000 0.431 13 H N 1.063 120.170 119.070 0.063 0.000 2.497 13 H HA 0.219 4.775 4.556 0.000 0.000 0.282 13 H C 0.723 176.103 175.328 0.085 0.000 1.003 13 H CA -0.203 55.958 56.048 0.187 0.000 1.307 13 H CB 0.402 30.358 29.762 0.323 0.000 1.437 13 H HN 0.195 nan 8.280 nan 0.000 0.544 14 K N 1.558 122.159 120.400 0.335 0.000 2.643 14 K HA -0.032 4.288 4.320 0.000 0.000 0.193 14 K C 0.920 177.557 176.600 0.062 0.000 1.027 14 K CA 1.177 57.517 56.287 0.089 0.000 1.033 14 K CB 0.188 32.754 32.500 0.110 0.000 0.827 14 K HN 0.586 nan 8.250 nan 0.000 0.500 15 T N -4.321 110.278 114.554 0.076 0.000 3.009 15 T HA 0.189 4.539 4.350 0.000 0.000 0.267 15 T C 1.456 176.177 174.700 0.035 0.000 0.942 15 T CA -0.383 61.741 62.100 0.038 0.000 0.883 15 T CB 0.117 68.999 68.868 0.024 0.000 1.192 15 T HN -0.002 nan 8.240 nan 0.000 0.524 16 L N 0.551 121.813 121.223 0.064 0.000 2.269 16 L HA 0.355 4.695 4.340 0.000 0.000 0.200 16 L C 0.993 177.890 176.870 0.045 0.000 1.069 16 L CA 0.700 55.576 54.840 0.059 0.000 0.804 16 L CB -0.341 41.777 42.059 0.098 0.000 0.987 16 L HN 0.138 nan 8.230 nan 0.000 0.468 17 D N 0.489 120.916 120.400 0.045 0.000 2.490 17 D HA 0.164 4.804 4.640 0.000 0.000 0.255 17 D C 0.879 177.175 176.300 -0.006 0.000 1.248 17 D CA 0.407 54.413 54.000 0.009 0.000 0.887 17 D CB 0.428 41.212 40.800 -0.027 0.000 0.978 17 D HN 0.291 nan 8.370 nan 0.000 0.491 18 A N -0.997 121.826 122.820 0.004 0.000 2.414 18 A HA 0.037 4.357 4.320 0.000 0.000 0.165 18 A C 1.739 179.324 177.584 0.002 0.000 1.718 18 A CA 0.236 52.272 52.037 -0.001 0.000 1.268 18 A CB -0.031 18.967 19.000 -0.002 0.000 1.547 18 A HN 0.183 nan 8.150 nan 0.000 0.462 19 S N -0.384 115.320 115.700 0.007 0.000 2.492 19 S HA 0.470 4.940 4.470 0.000 0.000 0.218 19 S C 1.758 176.361 174.600 0.005 0.000 1.016 19 S CA 1.047 59.250 58.200 0.004 0.000 0.916 19 S CB 0.227 63.428 63.200 0.003 0.000 0.791 19 S HN 0.948 nan 8.310 nan 0.000 0.513 20 A N 1.960 124.785 122.820 0.009 0.000 1.859 20 A HA 0.174 4.494 4.320 0.000 0.000 0.212 20 A C 2.171 179.758 177.584 0.005 0.000 1.238 20 A CA 0.956 52.998 52.037 0.009 0.000 0.613 20 A CB -0.952 18.058 19.000 0.016 0.000 0.904 20 A HN 0.507 nan 8.150 nan 0.000 0.457 21 Q N -0.571 119.232 119.800 0.004 0.000 2.443 21 Q HA -0.187 4.153 4.340 0.000 0.000 0.213 21 Q C 1.882 177.881 176.000 -0.001 0.000 0.982 21 Q CA 1.398 57.201 55.803 0.000 0.000 0.894 21 Q CB 0.029 28.765 28.738 -0.003 0.000 0.947 21 Q HN 0.495 nan 8.270 nan 0.000 0.480 22 K N 0.684 121.083 120.400 -0.001 0.000 2.128 22 K HA -0.016 4.304 4.320 0.000 0.000 0.202 22 K C 1.746 178.345 176.600 -0.001 0.000 1.050 22 K CA 0.691 56.977 56.287 -0.002 0.000 0.966 22 K CB -0.112 32.387 32.500 -0.002 0.000 0.759 22 K HN 0.300 nan 8.250 nan 0.000 0.454 23 I N 1.279 121.849 120.570 -0.000 0.000 2.546 23 I HA -0.196 3.974 4.170 0.000 0.000 0.255 23 I C 2.134 178.251 176.117 -0.000 0.000 1.163 23 I CA 0.257 61.557 61.300 -0.000 0.000 1.457 23 I CB -0.015 37.986 38.000 0.000 0.000 1.092 23 I HN -0.134 nan 8.210 nan 0.000 0.434 24 V N 1.061 120.975 119.914 0.000 0.000 2.220 24 V HA -0.298 3.822 4.120 0.000 0.000 0.242 24 V C 1.828 177.922 176.094 -0.000 0.000 1.041 24 V CA 1.885 64.186 62.300 0.000 0.000 0.990 24 V CB -0.618 31.206 31.823 0.001 0.000 0.634 24 V HN 0.407 nan 8.190 nan 0.000 0.452 25 E N 0.191 120.390 120.200 -0.001 0.000 2.482 25 E HA 0.077 4.427 4.350 0.000 0.000 0.200 25 E C 1.402 178.001 176.600 -0.001 0.000 1.147 25 E CA 0.494 56.894 56.400 -0.001 0.000 0.912 25 E CB -0.163 29.536 29.700 -0.002 0.000 0.938 25 E HN 0.574 nan 8.360 nan 0.000 0.519 26 A N 0.074 122.893 122.820 -0.001 0.000 2.348 26 A HA 0.444 4.764 4.320 0.000 0.000 0.224 26 A C 1.601 179.184 177.584 -0.001 0.000 1.227 26 A CA 0.571 52.607 52.037 -0.001 0.000 0.885 26 A CB 0.450 19.449 19.000 -0.002 0.000 0.933 26 A HN 0.253 nan 8.150 nan 0.000 0.506 27 A N -1.106 121.714 122.820 -0.001 0.000 2.167 27 A HA 0.270 4.590 4.320 0.000 0.000 0.184 27 A C 1.768 179.352 177.584 -0.001 0.000 1.675 27 A CA 0.329 52.366 52.037 -0.001 0.000 1.215 27 A CB -0.036 18.964 19.000 -0.000 0.000 1.427 27 A HN 0.251 nan 8.150 nan 0.000 0.457 28 R N 0.285 120.785 120.500 -0.001 0.000 2.083 28 R HA -0.117 4.223 4.340 0.000 0.000 0.237 28 R C 2.301 178.600 176.300 -0.001 0.000 1.137 28 R CA 1.824 57.923 56.100 -0.001 0.000 0.951 28 R CB -0.184 30.116 30.300 -0.001 0.000 0.851 28 R HN 0.489 nan 8.270 nan 0.000 0.434 29 R N 0.875 121.374 120.500 -0.001 0.000 2.275 29 R HA -0.016 4.324 4.340 0.000 0.000 0.199 29 R C 0.163 176.462 176.300 -0.001 0.000 0.989 29 R CA 1.171 57.270 56.100 -0.001 0.000 1.016 29 R CB 0.300 30.599 30.300 -0.001 0.000 0.918 29 R HN 0.124 nan 8.270 nan 0.000 0.473 30 S N -0.709 114.991 115.700 -0.001 0.000 2.460 30 S HA 0.547 5.017 4.470 0.000 0.000 0.211 30 S C 0.160 174.760 174.600 -0.001 0.000 1.312 30 S CA -0.161 58.038 58.200 -0.001 0.000 1.256 30 S CB 1.087 64.286 63.200 -0.001 0.000 1.086 30 S HN 0.531 nan 8.310 nan 0.000 0.507 31 G N 1.064 109.863 108.800 -0.001 0.000 2.250 31 G HA2 0.395 4.355 3.960 0.000 0.000 0.252 31 G HA3 0.395 4.355 3.960 0.000 0.000 0.252 31 G C -0.209 174.691 174.900 -0.000 0.000 1.325 31 G CA -0.426 44.674 45.100 -0.000 0.000 1.091 31 G HN 1.247 nan 8.290 nan 0.000 0.476 32 A N -0.047 122.773 122.820 -0.000 0.000 2.507 32 A HA 0.519 4.839 4.320 0.000 0.000 0.235 32 A C 0.991 178.575 177.584 -0.000 0.000 1.070 32 A CA 1.261 53.298 52.037 -0.000 0.000 0.768 32 A CB -0.233 18.768 19.000 0.000 0.000 1.011 32 A HN 0.829 nan 8.150 nan 0.000 0.502 33 Q N -0.867 118.933 119.800 0.000 0.000 2.841 33 Q HA 0.419 4.759 4.340 0.000 0.000 0.198 33 Q C -0.386 175.615 176.000 0.000 0.000 1.135 33 Q CA 0.003 55.806 55.803 0.000 0.000 1.167 33 Q CB 0.194 28.932 28.738 0.000 0.000 1.288 33 Q HN 0.544 nan 8.270 nan 0.000 0.670 34 V N -0.653 119.262 119.914 0.000 0.000 3.188 34 V HA 0.302 4.422 4.120 0.000 0.000 0.305 34 V C -1.027 175.068 176.094 0.001 0.000 1.232 34 V CA -1.007 61.294 62.300 0.001 0.000 1.043 34 V CB 2.246 34.070 31.823 0.001 0.000 1.068 34 V HN 0.893 nan 8.190 nan 0.000 0.439 35 S N 0.877 116.578 115.700 0.002 0.000 2.438 35 S HA 0.672 5.142 4.470 0.000 0.000 0.293 35 S C 0.454 175.056 174.600 0.002 0.000 1.141 35 S CA -0.008 58.193 58.200 0.002 0.000 1.080 35 S CB 1.045 64.246 63.200 0.002 0.000 0.978 35 S HN 1.586 nan 8.310 nan 0.000 0.479 36 G N 3.007 111.808 108.800 0.002 0.000 3.076 36 G HA2 0.249 4.209 3.960 0.000 0.000 0.248 36 G HA3 0.249 4.209 3.960 0.000 0.000 0.248 36 G C -2.770 172.132 174.900 0.004 0.000 1.258 36 G CA -0.994 44.107 45.100 0.002 0.000 0.895 36 G HN 0.616 nan 8.290 nan 0.000 0.618 37 P HA 0.168 nan 4.420 nan 0.000 0.273 37 P C 0.195 177.501 177.300 0.010 0.000 1.319 37 P CA -0.079 63.027 63.100 0.009 0.000 0.885 37 P CB 0.059 31.765 31.700 0.010 0.000 1.015 38 I N 2.864 123.440 120.570 0.010 0.000 2.421 38 I HA 0.331 4.501 4.170 0.000 0.000 0.291 38 I C -2.209 173.916 176.117 0.014 0.000 1.089 38 I CA -2.605 58.700 61.300 0.009 0.000 1.354 38 I CB 0.542 38.547 38.000 0.008 0.000 1.413 38 I HN 0.116 nan 8.210 nan 0.000 0.513 39 P HA 0.267 nan 4.420 nan 0.000 0.286 39 P C -0.594 176.712 177.300 0.010 0.000 1.321 39 P CA -0.269 62.840 63.100 0.016 0.000 0.790 39 P CB 1.099 32.807 31.700 0.014 0.000 0.897 40 L N 3.112 124.344 121.223 0.015 0.000 2.360 40 L HA 0.722 5.062 4.340 0.000 0.000 0.271 40 L C -2.367 174.507 176.870 0.007 0.000 1.057 40 L CA -2.902 51.944 54.840 0.011 0.000 0.803 40 L CB -0.369 41.699 42.059 0.016 0.000 1.207 40 L HN 0.081 nan 8.230 nan 0.000 0.445 41 P HA -0.025 nan 4.420 nan 0.000 0.265 41 P C -0.556 176.744 177.300 0.000 0.000 1.167 41 P CA 0.477 63.573 63.100 -0.007 0.000 0.760 41 P CB 0.319 32.017 31.700 -0.004 0.000 0.783 42 T N 4.184 118.729 114.554 -0.015 0.000 2.882 42 T HA 0.347 4.697 4.350 0.000 0.000 0.287 42 T C 0.178 174.885 174.700 0.013 0.000 0.992 42 T CA -0.619 61.483 62.100 0.003 0.000 1.076 42 T CB 0.472 69.315 68.868 -0.042 0.000 0.961 42 T HN 0.158 nan 8.240 nan 0.000 0.490 43 R N 2.529 123.053 120.500 0.040 0.000 2.265 43 R HA 0.563 4.903 4.340 0.000 0.000 0.328 43 R C -0.745 175.568 176.300 0.021 0.000 0.969 43 R CA -0.411 55.708 56.100 0.031 0.000 0.832 43 R CB 0.841 31.169 30.300 0.047 0.000 1.139 43 R HN 0.370 nan 8.270 nan 0.000 0.457 44 V N 3.111 123.019 119.914 -0.009 0.000 3.093 44 V HA 0.493 4.613 4.120 0.000 0.000 0.320 44 V C 0.778 176.838 176.094 -0.057 0.000 1.093 44 V CA -0.984 61.287 62.300 -0.048 0.000 1.016 44 V CB 2.052 33.832 31.823 -0.072 0.000 1.096 44 V HN 0.508 nan 8.190 nan 0.000 0.452 45 R N 1.469 121.892 120.500 -0.128 0.000 3.026 45 R HA 0.301 4.641 4.340 0.000 0.000 0.317 45 R C 0.035 176.110 176.300 -0.374 0.000 1.278 45 R CA -0.315 55.701 56.100 -0.139 0.000 1.407 45 R CB 0.174 30.431 30.300 -0.072 0.000 1.368 45 R HN 0.524 nan 8.270 nan 0.000 0.612 46 R N 1.676 122.037 120.500 -0.232 0.000 3.491 46 R HA 0.014 4.354 4.340 0.000 0.000 0.186 46 R C -0.203 176.022 176.300 -0.125 0.000 1.737 46 R CA 0.316 56.268 56.100 -0.247 0.000 1.218 46 R CB -0.716 29.490 30.300 -0.156 0.000 1.301 46 R HN 0.028 nan 8.270 nan 0.000 0.703 47 F N -1.768 118.199 119.950 0.029 0.000 2.422 47 F HA 0.509 5.036 4.527 0.000 0.000 0.333 47 F C 0.259 176.088 175.800 0.048 0.000 1.095 47 F CA -1.254 56.769 58.000 0.038 0.000 1.038 47 F CB 0.721 39.743 39.000 0.037 0.000 1.156 47 F HN -0.183 nan 8.300 nan 0.000 0.483 48 T N 1.983 116.727 114.554 0.316 0.000 2.948 48 T HA 0.759 5.109 4.350 0.000 0.000 0.285 48 T C -0.949 173.791 174.700 0.068 0.000 1.019 48 T CA -0.717 61.483 62.100 0.166 0.000 1.013 48 T CB 2.113 71.020 68.868 0.065 0.000 1.117 48 T HN 0.642 nan 8.240 nan 0.000 0.533 49 V N 1.825 121.694 119.914 -0.074 0.000 3.048 49 V HA 0.345 4.465 4.120 0.000 0.000 0.303 49 V C -1.109 174.919 176.094 -0.109 0.000 1.214 49 V CA -1.138 61.121 62.300 -0.069 0.000 0.984 49 V CB 2.203 34.009 31.823 -0.027 0.000 1.054 49 V HN 0.813 nan 8.190 nan 0.000 0.430 50 I N 3.056 123.589 120.570 -0.062 0.000 2.436 50 I HA 0.368 4.538 4.170 0.000 0.000 0.289 50 I C 1.483 177.588 176.117 -0.020 0.000 1.083 50 I CA 0.173 61.445 61.300 -0.047 0.000 1.372 50 I CB -0.252 37.735 38.000 -0.021 0.000 1.408 50 I HN 0.713 nan 8.210 nan 0.000 0.516 51 R N 4.948 125.428 120.500 -0.033 0.000 2.235 51 R HA -0.133 4.207 4.340 0.000 0.000 0.222 51 R C 1.262 177.586 176.300 0.041 0.000 1.095 51 R CA 1.556 57.652 56.100 -0.006 0.000 0.863 51 R CB -0.968 29.313 30.300 -0.031 0.000 0.824 51 R HN 0.868 nan 8.270 nan 0.000 0.432 52 G N 1.855 110.694 108.800 0.064 0.000 2.349 52 G HA2 -0.055 3.905 3.960 0.000 0.000 0.232 52 G HA3 -0.055 3.905 3.960 0.000 0.000 0.232 52 G C -1.294 173.692 174.900 0.143 0.000 1.240 52 G CA -0.725 44.460 45.100 0.142 0.000 0.870 52 G HN 0.281 nan 8.290 nan 0.000 0.528 53 P HA -0.135 nan 4.420 nan 0.000 0.214 53 P C 1.537 178.956 177.300 0.198 0.000 1.162 53 P CA 0.710 63.895 63.100 0.142 0.000 0.874 53 P CB 0.124 31.898 31.700 0.123 0.000 0.784 54 F N 2.349 122.320 119.950 0.035 0.000 1.992 54 F HA 0.023 4.550 4.527 0.000 0.000 0.292 54 F C 1.069 176.854 175.800 -0.024 0.000 1.192 54 F CA 1.088 59.087 58.000 -0.002 0.000 1.157 54 F CB -0.418 38.570 39.000 -0.021 0.000 0.981 54 F HN -0.094 nan 8.300 nan 0.000 0.483 55 K N -0.894 119.424 120.400 -0.138 0.000 2.572 55 K HA 0.291 4.611 4.320 0.000 0.000 0.263 55 K C -1.745 174.684 176.600 -0.285 0.000 0.932 55 K CA -0.705 55.401 56.287 -0.302 0.000 0.838 55 K CB 1.839 33.980 32.500 -0.598 0.000 1.366 55 K HN 0.352 nan 8.250 nan 0.000 0.425 56 H N 1.953 120.985 119.070 -0.064 0.000 5.000 56 H HA 0.044 4.600 4.556 0.000 0.000 0.625 56 H C -0.347 174.952 175.328 -0.048 0.000 1.601 56 H CA -0.479 55.548 56.048 -0.035 0.000 1.397 56 H CB 0.593 30.351 29.762 -0.006 0.000 3.673 56 H HN 0.631 nan 8.280 nan 0.000 0.635 57 K N 0.625 121.037 120.400 0.019 0.000 2.639 57 K HA -0.097 4.223 4.320 0.000 0.000 0.195 57 K C 0.270 176.868 176.600 -0.004 0.000 1.044 57 K CA 0.990 57.272 56.287 -0.008 0.000 0.930 57 K CB 0.139 32.618 32.500 -0.034 0.000 0.776 57 K HN 0.552 nan 8.250 nan 0.000 0.495 58 D N -0.956 119.456 120.400 0.021 0.000 2.577 58 D HA 0.007 4.647 4.640 0.000 0.000 0.248 58 D C -0.465 175.816 176.300 -0.032 0.000 1.181 58 D CA -0.166 53.830 54.000 -0.007 0.000 1.083 58 D CB 0.189 40.993 40.800 0.007 0.000 1.198 58 D HN 0.002 nan 8.370 nan 0.000 0.626 59 S N 0.564 116.234 115.700 -0.050 0.000 4.285 59 S HA -0.238 4.232 4.470 0.000 0.000 0.181 59 S C 0.130 174.674 174.600 -0.094 0.000 0.439 59 S CA 0.718 58.872 58.200 -0.077 0.000 1.314 59 S CB -0.774 62.375 63.200 -0.085 0.000 1.972 59 S HN 0.347 nan 8.310 nan 0.000 0.313 60 R N 2.340 122.756 120.500 -0.140 0.000 3.173 60 R HA 0.790 5.130 4.340 0.000 0.000 0.225 60 R C -0.260 175.896 176.300 -0.240 0.000 1.587 60 R CA -1.039 54.953 56.100 -0.179 0.000 1.033 60 R CB 0.663 30.832 30.300 -0.219 0.000 1.804 60 R HN 0.757 nan 8.270 nan 0.000 0.526 61 E N 0.806 120.812 120.200 -0.323 0.000 2.347 61 E HA 0.188 4.538 4.350 0.000 0.000 0.285 61 E C -1.725 174.567 176.600 -0.514 0.000 0.925 61 E CA -0.498 55.685 56.400 -0.361 0.000 0.779 61 E CB 1.361 30.903 29.700 -0.262 0.000 1.233 61 E HN 0.721 nan 8.360 nan 0.000 0.414 62 H N 2.128 120.920 119.070 -0.463 0.000 2.621 62 H HA 0.628 5.184 4.556 0.000 0.000 0.360 62 H C -0.998 174.018 175.328 -0.521 0.000 1.163 62 H CA -1.090 54.676 56.048 -0.469 0.000 1.194 62 H CB 1.217 30.863 29.762 -0.192 0.000 1.649 62 H HN 0.141 nan 8.280 nan 0.000 0.532 63 F N 0.605 120.589 119.950 0.057 0.000 2.563 63 F HA 0.282 4.809 4.527 0.000 0.000 0.316 63 F C -0.060 175.410 175.800 -0.551 0.000 1.076 63 F CA -1.147 56.759 58.000 -0.156 0.000 0.921 63 F CB 2.214 41.202 39.000 -0.021 0.000 1.209 63 F HN 0.652 nan 8.300 nan 0.000 0.462 64 E N 1.575 121.626 120.200 -0.247 0.000 2.266 64 E HA 0.650 5.000 4.350 0.000 0.000 0.268 64 E C -1.860 174.546 176.600 -0.323 0.000 0.879 64 E CA -1.138 55.024 56.400 -0.396 0.000 0.762 64 E CB 2.845 32.390 29.700 -0.257 0.000 1.199 64 E HN 0.465 nan 8.360 nan 0.000 0.422 65 L N 2.698 123.712 121.223 -0.349 0.000 2.301 65 L HA 0.379 4.719 4.340 0.000 0.000 0.278 65 L C -0.737 175.962 176.870 -0.284 0.000 1.022 65 L CA -0.387 54.245 54.840 -0.346 0.000 0.854 65 L CB 0.723 42.588 42.059 -0.323 0.000 1.226 65 L HN 0.517 nan 8.230 nan 0.000 0.429 66 R N 2.781 123.134 120.500 -0.244 0.000 2.340 66 R HA 0.401 4.741 4.340 0.000 0.000 0.300 66 R C -0.322 175.999 176.300 0.034 0.000 1.069 66 R CA -0.201 55.872 56.100 -0.045 0.000 0.984 66 R CB 0.781 31.156 30.300 0.125 0.000 1.003 66 R HN 0.492 nan 8.270 nan 0.000 0.459 67 T N 3.781 118.446 114.554 0.184 0.000 3.042 67 T HA 0.190 4.540 4.350 0.000 0.000 0.356 67 T C -0.593 174.304 174.700 0.329 0.000 1.233 67 T CA -0.561 61.712 62.100 0.288 0.000 1.038 67 T CB -0.104 68.896 68.868 0.221 0.000 1.089 67 T HN 0.467 nan 8.240 nan 0.000 0.531 68 H N 3.396 122.536 119.070 0.117 0.000 2.646 68 H HA 0.296 4.852 4.556 0.000 0.000 0.325 68 H C 0.167 175.537 175.328 0.069 0.000 1.075 68 H CA -0.831 55.262 56.048 0.076 0.000 1.421 68 H CB 0.774 30.583 29.762 0.078 0.000 1.461 68 H HN 0.361 nan 8.280 nan 0.000 0.525 69 N N 3.039 121.837 118.700 0.163 0.000 2.354 69 N HA 0.266 5.006 4.740 0.000 0.000 0.287 69 N C -0.581 174.975 175.510 0.076 0.000 1.016 69 N CA -0.720 52.390 53.050 0.100 0.000 0.871 69 N CB 2.537 41.066 38.487 0.071 0.000 1.299 69 N HN 0.461 nan 8.380 nan 0.000 0.482 70 R N 1.142 121.681 120.500 0.064 0.000 2.637 70 R HA 0.608 4.948 4.340 0.000 0.000 0.291 70 R C -1.359 174.959 176.300 0.031 0.000 0.963 70 R CA -0.647 55.481 56.100 0.048 0.000 0.901 70 R CB 1.100 31.430 30.300 0.050 0.000 1.160 70 R HN 0.481 nan 8.270 nan 0.000 0.457 71 L N 3.524 124.762 121.223 0.024 0.000 2.436 71 L HA 0.679 5.019 4.340 0.000 0.000 0.268 71 L C -1.713 175.165 176.870 0.013 0.000 0.974 71 L CA -0.586 54.264 54.840 0.017 0.000 0.826 71 L CB 2.402 44.470 42.059 0.016 0.000 1.291 71 L HN 0.414 nan 8.230 nan 0.000 0.406 72 V N 3.074 122.994 119.914 0.010 0.000 2.733 72 V HA 0.527 4.647 4.120 0.000 0.000 0.306 72 V C -1.460 174.637 176.094 0.006 0.000 1.084 72 V CA -0.579 61.725 62.300 0.007 0.000 0.905 72 V CB 2.098 33.925 31.823 0.007 0.000 1.010 72 V HN 0.688 nan 8.190 nan 0.000 0.424 73 D N 3.984 124.387 120.400 0.005 0.000 2.462 73 D HA 0.473 5.113 4.640 0.000 0.000 0.245 73 D C 0.047 176.348 176.300 0.003 0.000 1.122 73 D CA -0.224 53.778 54.000 0.004 0.000 0.864 73 D CB 1.446 42.249 40.800 0.004 0.000 1.098 73 D HN 0.634 nan 8.370 nan 0.000 0.541 74 I N 1.424 121.995 120.570 0.002 0.000 2.452 74 I HA 0.238 4.408 4.170 0.000 0.000 0.287 74 I C 1.481 177.599 176.117 0.001 0.000 1.079 74 I CA -0.660 60.641 61.300 0.002 0.000 1.387 74 I CB 0.283 38.283 38.000 0.001 0.000 1.404 74 I HN 0.324 nan 8.210 nan 0.000 0.522 75 I N 3.768 124.339 120.570 0.001 0.000 2.528 75 I HA -0.114 4.056 4.170 0.000 0.000 0.129 75 I C 1.085 177.202 176.117 0.001 0.000 1.009 75 I CA 0.326 61.627 61.300 0.001 0.000 1.319 75 I CB -0.569 37.431 38.000 0.001 0.000 1.133 75 I HN 0.723 nan 8.210 nan 0.000 0.441 76 N N 3.550 122.250 118.700 0.001 0.000 2.394 76 N HA 0.040 4.780 4.740 0.000 0.000 0.277 76 N C -2.252 173.258 175.510 0.000 0.000 1.346 76 N CA -1.132 51.919 53.050 0.001 0.000 0.910 76 N CB -0.074 38.413 38.487 0.000 0.000 1.201 76 N HN 0.280 nan 8.380 nan 0.000 0.488 77 P HA -0.024 nan 4.420 nan 0.000 0.258 77 P C -0.753 176.547 177.300 0.000 0.000 1.563 77 P CA -0.094 63.006 63.100 0.000 0.000 1.241 77 P CB -0.181 31.519 31.700 0.000 0.000 1.811 78 N N 3.159 121.859 118.700 -0.000 0.000 2.267 78 N HA 0.008 4.748 4.740 0.000 0.000 0.226 78 N C 1.381 176.890 175.510 -0.000 0.000 1.314 78 N CA -0.010 53.040 53.050 -0.000 0.000 0.887 78 N CB 0.685 39.171 38.487 -0.000 0.000 1.120 78 N HN 0.293 nan 8.380 nan 0.000 0.440 79 R N 0.739 121.239 120.500 -0.000 0.000 2.335 79 R HA 0.117 4.457 4.340 0.000 0.000 0.210 79 R C 0.684 176.984 176.300 -0.001 0.000 0.892 79 R CA 0.329 56.429 56.100 -0.001 0.000 1.048 79 R CB 0.118 30.418 30.300 -0.001 0.000 1.067 79 R HN 0.515 nan 8.270 nan 0.000 0.524 80 K N 0.428 120.828 120.400 -0.001 0.000 2.437 80 K HA 0.046 4.366 4.320 0.000 0.000 0.198 80 K C 1.042 177.641 176.600 -0.001 0.000 1.024 80 K CA 0.718 57.005 56.287 -0.001 0.000 1.148 80 K CB 0.591 33.091 32.500 -0.001 0.000 0.860 80 K HN 0.123 nan 8.250 nan 0.000 0.515 81 T N -2.281 112.272 114.554 -0.001 0.000 2.978 81 T HA 0.127 4.477 4.350 0.000 0.000 0.248 81 T C 1.331 176.030 174.700 -0.001 0.000 1.018 81 T CA -0.256 61.843 62.100 -0.001 0.000 1.026 81 T CB 0.129 68.996 68.868 -0.001 0.000 1.032 81 T HN -0.064 nan 8.240 nan 0.000 0.485 82 I N 2.182 122.751 120.570 -0.001 0.000 3.492 82 I HA 0.210 4.380 4.170 0.000 0.000 0.305 82 I C 1.464 177.580 176.117 -0.002 0.000 1.256 82 I CA 0.682 61.981 61.300 -0.001 0.000 1.244 82 I CB -1.402 36.597 38.000 -0.001 0.000 1.001 82 I HN 0.522 nan 8.210 nan 0.000 0.536 83 E N 0.953 121.152 120.200 -0.002 0.000 2.587 83 E HA -0.032 4.318 4.350 0.000 0.000 0.260 83 E C 1.411 178.010 176.600 -0.002 0.000 0.928 83 E CA -0.004 56.395 56.400 -0.002 0.000 1.084 83 E CB 0.135 29.834 29.700 -0.002 0.000 2.100 83 E HN 0.174 nan 8.360 nan 0.000 0.551 84 Q N 0.452 120.251 119.800 -0.002 0.000 2.522 84 Q HA -0.105 4.235 4.340 0.000 0.000 0.216 84 Q C 1.570 177.568 176.000 -0.003 0.000 0.986 84 Q CA 1.077 56.879 55.803 -0.002 0.000 0.901 84 Q CB -0.055 28.682 28.738 -0.002 0.000 0.954 84 Q HN 0.331 nan 8.270 nan 0.000 0.502 85 L N -2.088 119.134 121.223 -0.002 0.000 2.738 85 L HA 0.181 4.521 4.340 0.000 0.000 0.178 85 L C 1.870 178.738 176.870 -0.003 0.000 1.281 85 L CA -0.009 54.829 54.840 -0.003 0.000 0.864 85 L CB -0.558 41.499 42.059 -0.002 0.000 1.224 85 L HN 0.146 nan 8.230 nan 0.000 0.520 86 M N 0.763 120.362 119.600 -0.003 0.000 2.337 86 M HA -0.173 4.307 4.480 0.000 0.000 0.261 86 M C 1.908 178.206 176.300 -0.004 0.000 1.067 86 M CA 2.305 57.603 55.300 -0.003 0.000 1.074 86 M CB -0.439 32.160 32.600 -0.003 0.000 1.395 86 M HN 0.558 nan 8.290 nan 0.000 0.431 87 T N -3.053 111.499 114.554 -0.003 0.000 3.056 87 T HA 0.150 4.500 4.350 0.000 0.000 0.241 87 T C 0.483 175.180 174.700 -0.004 0.000 1.006 87 T CA -0.198 61.899 62.100 -0.004 0.000 1.115 87 T CB -0.318 68.548 68.868 -0.003 0.000 0.939 87 T HN 0.237 nan 8.240 nan 0.000 0.462 88 L N 3.580 124.801 121.223 -0.004 0.000 2.356 88 L HA 0.429 4.769 4.340 0.000 0.000 0.282 88 L C -1.281 175.585 176.870 -0.005 0.000 1.132 88 L CA -0.388 54.449 54.840 -0.004 0.000 0.923 88 L CB -0.248 41.809 42.059 -0.004 0.000 1.278 88 L HN 0.153 nan 8.230 nan 0.000 0.436 89 D N 4.893 125.290 120.400 -0.006 0.000 2.163 89 D HA 0.356 4.996 4.640 0.000 0.000 0.248 89 D C -0.171 176.124 176.300 -0.009 0.000 1.035 89 D CA -0.171 53.825 54.000 -0.008 0.000 0.872 89 D CB 2.334 43.128 40.800 -0.009 0.000 1.183 89 D HN 0.370 nan 8.370 nan 0.000 0.445 90 L N 2.438 123.655 121.223 -0.010 0.000 3.255 90 L HA 0.217 4.557 4.340 0.000 0.000 0.293 90 L C -2.053 174.809 176.870 -0.013 0.000 1.302 90 L CA -1.065 53.769 54.840 -0.010 0.000 0.977 90 L CB 0.163 42.217 42.059 -0.007 0.000 1.390 90 L HN 0.145 nan 8.230 nan 0.000 0.588 91 P HA 0.224 nan 4.420 nan 0.000 0.280 91 P C 0.395 177.680 177.300 -0.025 0.000 1.244 91 P CA -0.004 63.081 63.100 -0.024 0.000 0.784 91 P CB 2.248 33.931 31.700 -0.028 0.000 0.913 92 T N -0.219 114.317 114.554 -0.030 0.000 2.986 92 T HA 0.379 4.729 4.350 0.000 0.000 0.264 92 T C 0.683 175.359 174.700 -0.040 0.000 0.964 92 T CA 0.557 62.640 62.100 -0.028 0.000 0.895 92 T CB -0.313 68.544 68.868 -0.019 0.000 1.163 92 T HN 0.648 nan 8.240 nan 0.000 0.517 93 G N 1.139 109.904 108.800 -0.059 0.000 4.445 93 G HA2 0.389 4.349 3.960 0.000 0.000 0.228 93 G HA3 0.389 4.349 3.960 0.000 0.000 0.228 93 G C -0.912 173.906 174.900 -0.136 0.000 2.381 93 G CA -0.126 44.919 45.100 -0.092 0.000 0.984 93 G HN 0.427 nan 8.290 nan 0.000 0.427 94 V N -0.070 119.777 119.914 -0.112 0.000 2.925 94 V HA 0.687 4.807 4.120 0.000 0.000 0.311 94 V C -0.414 175.619 176.094 -0.101 0.000 1.104 94 V CA -1.044 61.186 62.300 -0.118 0.000 0.954 94 V CB 2.266 34.047 31.823 -0.069 0.000 1.022 94 V HN 0.356 nan 8.190 nan 0.000 0.427 95 E N 4.124 124.259 120.200 -0.108 0.000 2.301 95 E HA 0.598 4.948 4.350 0.000 0.000 0.275 95 E C -0.918 175.656 176.600 -0.044 0.000 1.030 95 E CA -0.417 55.937 56.400 -0.077 0.000 0.852 95 E CB 1.099 30.750 29.700 -0.081 0.000 1.060 95 E HN 0.591 nan 8.360 nan 0.000 0.401 96 I N 1.269 121.820 120.570 -0.032 0.000 2.534 96 I HA 0.562 4.732 4.170 0.000 0.000 0.286 96 I C -1.270 174.839 176.117 -0.013 0.000 1.094 96 I CA -0.752 60.536 61.300 -0.019 0.000 1.055 96 I CB 1.573 39.562 38.000 -0.017 0.000 1.225 96 I HN 0.386 nan 8.210 nan 0.000 0.435 97 E N 6.372 126.568 120.200 -0.007 0.000 2.244 97 E HA 0.590 4.940 4.350 0.000 0.000 0.260 97 E C -1.230 175.370 176.600 -0.001 0.000 0.884 97 E CA -0.499 55.898 56.400 -0.004 0.000 0.777 97 E CB 3.042 32.741 29.700 -0.002 0.000 1.197 97 E HN 0.581 nan 8.360 nan 0.000 0.416 98 I N 2.453 123.022 120.570 -0.001 0.000 2.474 98 I HA 0.382 4.552 4.170 0.000 0.000 0.294 98 I C 0.344 176.462 176.117 0.001 0.000 1.005 98 I CA -0.526 60.774 61.300 0.000 0.000 1.113 98 I CB 1.194 39.194 38.000 -0.001 0.000 1.289 98 I HN 0.123 nan 8.210 nan 0.000 0.436 99 K N 2.299 122.700 120.400 0.002 0.000 2.213 99 K HA 0.865 5.185 4.320 0.000 0.000 0.254 99 K C -0.665 175.936 176.600 0.002 0.000 1.062 99 K CA -0.615 55.673 56.287 0.002 0.000 0.884 99 K CB 2.060 34.561 32.500 0.003 0.000 1.437 99 K HN 0.765 nan 8.250 nan 0.000 0.464 100 T N -3.712 110.843 114.554 0.002 0.000 2.711 100 T HA 0.855 5.205 4.350 0.000 0.000 0.302 100 T C -0.316 174.386 174.700 0.002 0.000 1.373 100 T CA -0.364 61.737 62.100 0.002 0.000 1.000 100 T CB 0.899 69.768 68.868 0.002 0.000 1.483 100 T HN 0.688 nan 8.240 nan 0.000 0.499 101 V N 0.000 119.915 119.914 0.002 0.000 2.409 101 V HA 0.000 4.120 4.120 0.000 0.000 0.244 101 V CA 0.000 nan 62.300 nan 0.000 1.235 101 V CB 0.000 nan 31.823 nan 0.000 1.184 101 V HN 0.000 nan 8.190 nan 0.000 0.556