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 1b4w_1_C DATA FIRST_RESID 1 DATA SEQUENCE HLLQFRKMIK KMTGXKEPVV SYAFYGcYcG SGGRGKPKDA TDRccFVHDc DATA SEQUENCE cYEKVTXXGX cXXXXXDPKW DDYTYSWKNG TIVcGGXDDP cKKEVcEcDK DATA SEQUENCE AAAIcFRDNL KTYKKRYMAY PDXILcSSKS EKc 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.378 175.328 0.084 0.000 0.993 1 H CA 0.000 56.030 56.048 -0.030 0.000 1.023 1 H CB 0.000 29.745 29.762 -0.028 0.000 1.292 2 L N 3.620 125.143 121.223 0.501 0.000 2.191 2 L HA -0.045 4.294 4.340 -0.001 0.000 0.212 2 L C 2.487 179.643 176.870 0.476 0.000 1.103 2 L CA 1.245 56.376 54.840 0.484 0.000 0.769 2 L CB -0.832 41.415 42.059 0.312 0.000 0.908 2 L HN 0.618 nan 8.230 nan 0.000 0.438 3 L N -1.703 119.792 121.223 0.454 0.000 2.376 3 L HA -0.163 4.176 4.340 -0.001 0.000 0.219 3 L C 2.315 179.241 176.870 0.093 0.000 1.133 3 L CA 0.588 55.484 54.840 0.093 0.000 0.816 3 L CB -0.217 41.702 42.059 -0.233 0.000 0.933 3 L HN 0.351 nan 8.230 nan 0.000 0.449 4 Q N -1.190 118.684 119.800 0.124 0.000 2.204 4 Q HA -0.103 4.236 4.340 -0.001 0.000 0.198 4 Q C 2.011 178.145 176.000 0.224 0.000 0.946 4 Q CA 0.843 56.727 55.803 0.134 0.000 0.859 4 Q CB -0.034 28.641 28.738 -0.105 0.000 0.946 4 Q HN 0.320 nan 8.270 nan 0.000 0.474 5 F N 2.049 122.071 119.950 0.121 0.000 2.095 5 F HA -0.193 4.333 4.527 -0.001 0.000 0.298 5 F C 2.235 178.088 175.800 0.089 0.000 1.104 5 F CA 1.637 59.701 58.000 0.107 0.000 1.232 5 F CB -0.263 38.824 39.000 0.146 0.000 0.987 5 F HN -0.106 nan 8.300 nan 0.000 0.475 6 R N 0.654 121.171 120.500 0.029 0.000 2.105 6 R HA -0.214 4.126 4.340 -0.001 0.000 0.239 6 R C 2.085 178.388 176.300 0.004 0.000 1.135 6 R CA 2.096 58.151 56.100 -0.075 0.000 0.967 6 R CB -0.220 30.105 30.300 0.042 0.000 0.861 6 R HN 0.301 nan 8.270 nan 0.000 0.442 7 K N -0.260 120.211 120.400 0.117 0.000 2.148 7 K HA -0.063 4.256 4.320 -0.001 0.000 0.204 7 K C 2.114 178.899 176.600 0.308 0.000 1.050 7 K CA 1.469 57.883 56.287 0.212 0.000 0.942 7 K CB -0.077 32.609 32.500 0.311 0.000 0.724 7 K HN 0.203 nan 8.250 nan 0.000 0.446 8 M N 0.428 120.168 119.600 0.232 0.000 2.099 8 M HA -0.091 4.388 4.480 -0.001 0.000 0.262 8 M C 2.099 178.512 176.300 0.188 0.000 1.067 8 M CA 1.567 57.023 55.300 0.260 0.000 1.124 8 M CB -0.146 32.465 32.600 0.019 0.000 1.353 8 M HN 0.091 nan 8.290 nan 0.000 0.410 9 I N -0.236 120.318 120.570 -0.027 0.000 2.226 9 I HA -0.314 3.855 4.170 -0.001 0.000 0.245 9 I C 2.461 178.596 176.117 0.030 0.000 1.100 9 I CA 1.263 62.524 61.300 -0.065 0.000 1.374 9 I CB -0.384 37.454 38.000 -0.270 0.000 1.057 9 I HN 0.272 nan 8.210 nan 0.000 0.413 10 K N 1.202 121.627 120.400 0.043 0.000 2.009 10 K HA -0.273 4.046 4.320 -0.001 0.000 0.210 10 K C 2.210 178.833 176.600 0.039 0.000 1.049 10 K CA 1.797 58.112 56.287 0.047 0.000 0.929 10 K CB -0.021 32.507 32.500 0.046 0.000 0.714 10 K HN -0.046 nan 8.250 nan 0.000 0.440 11 K N 0.033 120.469 120.400 0.060 0.000 2.097 11 K HA -0.042 4.277 4.320 -0.001 0.000 0.205 11 K C 1.899 178.498 176.600 -0.002 0.000 1.050 11 K CA 1.362 57.615 56.287 -0.057 0.000 0.938 11 K CB 0.115 32.433 32.500 -0.304 0.000 0.718 11 K HN 0.110 nan 8.250 nan 0.000 0.442 12 M N -0.641 119.034 119.600 0.126 0.000 2.506 12 M HA 0.001 4.480 4.480 -0.001 0.000 0.260 12 M C 1.343 177.687 176.300 0.074 0.000 1.104 12 M CA 1.112 56.486 55.300 0.123 0.000 1.112 12 M CB 0.173 32.875 32.600 0.170 0.000 1.401 12 M HN 0.118 nan 8.290 nan 0.000 0.473 13 T N -0.536 114.057 114.554 0.064 0.000 2.999 13 T HA 0.381 4.730 4.350 -0.001 0.000 0.247 13 T C 0.692 175.404 174.700 0.019 0.000 1.012 13 T CA 0.936 63.071 62.100 0.060 0.000 1.048 13 T CB 0.605 69.540 68.868 0.112 0.000 1.020 13 T HN 0.582 nan 8.240 nan 0.000 0.478 17 E N 2.811 123.005 120.200 -0.009 0.000 2.166 17 E HA 0.122 4.471 4.350 -0.001 0.000 0.279 17 E C -2.060 174.565 176.600 0.041 0.000 1.095 17 E CA -2.270 54.143 56.400 0.020 0.000 0.888 17 E CB 0.884 30.597 29.700 0.022 0.000 1.041 17 E HN 0.185 nan 8.360 nan 0.000 0.414 18 P HA -0.170 nan 4.420 nan 0.000 0.215 18 P C 1.435 178.786 177.300 0.084 0.000 1.153 18 P CA 0.541 63.706 63.100 0.108 0.000 0.853 18 P CB 0.286 31.989 31.700 0.005 0.000 0.788 19 V N -0.701 119.262 119.914 0.080 0.000 2.490 19 V HA -0.179 3.940 4.120 -0.001 0.000 0.250 19 V C 2.113 178.335 176.094 0.214 0.000 1.061 19 V CA 1.750 64.120 62.300 0.117 0.000 1.064 19 V CB -0.599 31.307 31.823 0.139 0.000 0.670 19 V HN -0.065 nan 8.190 nan 0.000 0.461 20 V N -1.822 118.188 119.914 0.159 0.000 2.492 20 V HA -0.039 4.080 4.120 -0.001 0.000 0.241 20 V C 2.374 178.558 176.094 0.151 0.000 1.041 20 V CA 1.845 64.251 62.300 0.176 0.000 1.057 20 V CB 0.004 31.882 31.823 0.091 0.000 0.711 20 V HN 0.477 nan 8.190 nan 0.000 0.468 21 S N -1.544 114.163 115.700 0.012 0.000 2.470 21 S HA 0.047 4.516 4.470 -0.001 0.000 0.225 21 S C 1.444 175.845 174.600 -0.331 0.000 1.006 21 S CA 0.873 58.981 58.200 -0.153 0.000 0.934 21 S CB -0.040 62.881 63.200 -0.464 0.000 0.778 21 S HN 0.676 nan 8.310 nan 0.000 0.517 22 Y N -0.601 119.720 120.300 0.036 0.000 2.441 22 Y HA 0.474 5.024 4.550 -0.001 0.000 0.266 22 Y C 2.035 177.891 175.900 -0.073 0.000 1.093 22 Y CA -0.269 57.781 58.100 -0.085 0.000 1.246 22 Y CB -0.500 37.720 38.460 -0.400 0.000 1.262 22 Y HN 0.160 nan 8.280 nan 0.000 0.518 23 A N -0.137 122.646 122.820 -0.062 0.000 2.076 23 A HA -0.097 4.222 4.320 -0.001 0.000 0.220 23 A C 0.805 177.885 177.584 -0.839 0.000 1.160 23 A CA 1.682 53.413 52.037 -0.509 0.000 0.653 23 A CB -0.933 17.564 19.000 -0.838 0.000 0.801 23 A HN 0.418 nan 8.150 nan 0.000 0.455 24 F N -3.758 116.299 119.950 0.179 0.000 2.817 24 F HA 0.299 4.825 4.527 -0.001 0.000 0.319 24 F C 0.086 175.985 175.800 0.165 0.000 1.136 24 F CA -1.211 56.880 58.000 0.152 0.000 1.177 24 F CB -0.203 38.860 39.000 0.104 0.000 1.088 24 F HN 0.135 nan 8.300 nan 0.000 0.520 25 Y N 1.971 122.373 120.300 0.169 0.000 2.425 25 Y HA 0.455 5.004 4.550 -0.002 0.000 0.331 25 Y C 1.310 177.277 175.900 0.112 0.000 1.157 25 Y CA 0.906 59.076 58.100 0.117 0.000 1.372 25 Y CB 0.246 38.736 38.460 0.051 0.000 1.253 25 Y HN 0.392 nan 8.280 nan 0.000 0.536 26 G N 3.005 111.674 108.800 -0.218 0.000 2.614 26 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.303 26 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.303 26 G C 0.764 175.701 174.900 0.062 0.000 1.270 26 G CA 0.284 45.290 45.100 -0.157 0.000 0.988 26 G HN 0.864 nan 8.290 nan 0.000 0.551 27 c N -1.431 117.203 118.600 0.058 0.000 3.065 27 c HA 0.517 5.086 4.570 -0.001 0.000 0.285 27 c C 1.800 175.775 174.090 -0.192 0.000 1.257 27 c CA 0.892 57.203 56.329 -0.029 0.000 1.691 27 c CB -0.768 41.681 42.510 -0.103 0.000 2.089 27 c HN 0.504 nan 8.230 nan 0.000 0.630 28 Y N -2.037 118.347 120.300 0.139 0.000 2.452 28 Y HA 0.113 4.662 4.550 -0.001 0.000 0.262 28 Y C 2.325 178.329 175.900 0.174 0.000 1.089 28 Y CA 0.181 58.380 58.100 0.166 0.000 1.262 28 Y CB -0.350 38.238 38.460 0.213 0.000 1.236 28 Y HN 0.201 nan 8.280 nan 0.000 0.512 29 c N 0.343 119.144 118.600 0.335 0.000 2.435 29 c HA 0.061 4.630 4.570 -0.001 0.000 0.279 29 c C 2.142 176.334 174.090 0.170 0.000 1.321 29 c CA 0.781 57.279 56.329 0.282 0.000 1.752 29 c CB -1.500 41.204 42.510 0.324 0.000 1.959 29 c HN 0.586 nan 8.230 nan 0.000 0.500 30 G N 0.849 109.733 108.800 0.140 0.000 2.479 30 G HA2 0.337 4.296 3.960 -0.001 0.000 0.275 30 G HA3 0.337 4.296 3.960 -0.001 0.000 0.275 30 G C 0.113 175.061 174.900 0.080 0.000 1.421 30 G CA 0.189 45.331 45.100 0.070 0.000 1.059 30 G HN 0.559 nan 8.290 nan 0.000 0.535 31 S N -0.798 114.952 115.700 0.083 0.000 2.585 31 S HA 0.511 4.980 4.470 -0.001 0.000 0.273 31 S C 1.134 175.783 174.600 0.082 0.000 1.339 31 S CA 0.163 58.417 58.200 0.090 0.000 1.028 31 S CB 0.709 63.974 63.200 0.108 0.000 0.906 31 S HN 2.196 nan 8.310 nan 0.000 0.528 32 G N 1.355 110.204 108.800 0.082 0.000 2.582 32 G HA2 0.278 4.237 3.960 -0.001 0.000 0.288 32 G HA3 0.278 4.237 3.960 -0.001 0.000 0.288 32 G C 0.185 175.127 174.900 0.069 0.000 1.247 32 G CA 0.054 45.199 45.100 0.075 0.000 0.972 32 G HN 2.277 nan 8.290 nan 0.000 0.557 33 G N -1.663 107.122 108.800 -0.025 0.000 2.402 33 G HA2 0.739 4.698 3.960 -0.001 0.000 0.301 33 G HA3 0.739 4.698 3.960 -0.001 0.000 0.301 33 G C -1.057 173.590 174.900 -0.422 0.000 1.615 33 G CA 0.456 45.361 45.100 -0.325 0.000 0.889 33 G HN 1.959 nan 8.290 nan 0.000 0.647 34 R N 0.447 120.511 120.500 -0.727 0.000 2.710 34 R HA 0.841 5.180 4.340 -0.001 0.000 0.270 34 R C 0.850 176.979 176.300 -0.285 0.000 1.021 34 R CA 1.271 57.173 56.100 -0.331 0.000 0.889 34 R CB 1.320 31.532 30.300 -0.147 0.000 1.243 34 R HN 2.608 nan 8.270 nan 0.000 0.464 35 G N 2.207 110.985 108.800 -0.037 0.000 2.552 35 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.265 35 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.265 35 G C -1.140 173.835 174.900 0.126 0.000 1.234 35 G CA 0.383 45.500 45.100 0.029 0.000 0.944 35 G HN 0.824 nan 8.290 nan 0.000 0.568 36 K N 1.171 121.615 120.400 0.073 0.000 2.182 36 K HA 0.601 4.920 4.320 -0.001 0.000 0.262 36 K C -2.545 174.092 176.600 0.062 0.000 0.957 36 K CA -1.829 54.471 56.287 0.022 0.000 0.842 36 K CB 1.657 34.130 32.500 -0.044 0.000 1.099 36 K HN 0.261 nan 8.250 nan 0.000 0.438 37 P HA -0.028 nan 4.420 nan 0.000 0.264 37 P C -0.079 177.164 177.300 -0.095 0.000 1.193 37 P CA -0.109 62.989 63.100 -0.002 0.000 0.763 37 P CB 0.628 32.223 31.700 -0.175 0.000 0.810 38 K N 1.908 122.201 120.400 -0.178 0.000 2.057 38 K HA -0.079 4.240 4.320 -0.001 0.000 0.206 38 K C 0.760 177.144 176.600 -0.361 0.000 1.050 38 K CA 1.698 57.730 56.287 -0.425 0.000 0.935 38 K CB -0.143 31.802 32.500 -0.925 0.000 0.715 38 K HN 0.700 nan 8.250 nan 0.000 0.439 39 D N -3.303 116.969 120.400 -0.213 0.000 2.946 39 D HA 0.187 4.826 4.640 -0.001 0.000 0.337 39 D C 0.678 176.985 176.300 0.012 0.000 1.332 39 D CA -0.003 53.951 54.000 -0.077 0.000 0.935 39 D CB 0.099 40.882 40.800 -0.029 0.000 1.440 39 D HN -0.146 nan 8.370 nan 0.000 0.540 40 A N -0.012 122.838 122.820 0.051 0.000 1.865 40 A HA -0.116 4.204 4.320 -0.001 0.000 0.217 40 A C 2.050 179.696 177.584 0.104 0.000 1.191 40 A CA 2.968 55.047 52.037 0.070 0.000 0.623 40 A CB -1.503 17.544 19.000 0.079 0.000 0.826 40 A HN 0.620 nan 8.150 nan 0.000 0.444 41 T N -0.281 114.344 114.554 0.119 0.000 2.720 41 T HA -0.151 4.198 4.350 -0.001 0.000 0.268 41 T C 1.695 176.511 174.700 0.194 0.000 1.037 41 T CA 1.675 63.859 62.100 0.140 0.000 1.144 41 T CB -0.411 68.374 68.868 -0.138 0.000 0.864 41 T HN 0.501 nan 8.240 nan 0.000 0.444 42 D N 0.548 121.062 120.400 0.190 0.000 2.219 42 D HA -0.019 4.621 4.640 -0.001 0.000 0.205 42 D C 2.346 178.767 176.300 0.202 0.000 0.970 42 D CA 0.644 54.794 54.000 0.251 0.000 0.851 42 D CB -0.046 40.861 40.800 0.177 0.000 0.943 42 D HN 0.207 nan 8.370 nan 0.000 0.488 43 R N -0.397 120.179 120.500 0.128 0.000 2.115 43 R HA -0.040 4.300 4.340 -0.001 0.000 0.226 43 R C 2.428 178.806 176.300 0.129 0.000 1.100 43 R CA 0.590 56.758 56.100 0.114 0.000 0.980 43 R CB -0.547 29.793 30.300 0.066 0.000 0.875 43 R HN 0.307 nan 8.270 nan 0.000 0.445 44 c N -0.214 118.457 118.600 0.118 0.000 2.413 44 c HA -0.156 4.413 4.570 -0.001 0.000 0.276 44 c C 2.902 177.004 174.090 0.020 0.000 1.248 44 c CA 0.398 56.732 56.329 0.009 0.000 1.742 44 c CB -0.934 41.557 42.510 -0.032 0.000 2.017 44 c HN 0.575 nan 8.230 nan 0.000 0.481 45 c N -0.138 118.583 118.600 0.200 0.000 2.450 45 c HA -0.057 4.513 4.570 -0.001 0.000 0.279 45 c C 2.412 176.597 174.090 0.159 0.000 1.335 45 c CA 0.547 57.017 56.329 0.234 0.000 1.749 45 c CB -1.647 41.084 42.510 0.369 0.000 1.963 45 c HN 0.680 nan 8.230 nan 0.000 0.501 46 F N 1.968 121.866 119.950 -0.086 0.000 2.113 46 F HA -0.105 4.421 4.527 -0.001 0.000 0.297 46 F C 2.155 177.824 175.800 -0.217 0.000 1.103 46 F CA 1.630 59.405 58.000 -0.374 0.000 1.248 46 F CB -0.667 37.934 39.000 -0.665 0.000 0.999 46 F HN 0.039 nan 8.300 nan 0.000 0.475 47 V N 0.563 120.256 119.914 -0.367 0.000 2.358 47 V HA -0.307 3.812 4.120 -0.001 0.000 0.246 47 V C 2.626 178.526 176.094 -0.323 0.000 1.047 47 V CA 2.253 64.298 62.300 -0.424 0.000 1.035 47 V CB -1.116 30.584 31.823 -0.205 0.000 0.658 47 V HN 0.538 nan 8.190 nan 0.000 0.452 48 H N -0.224 118.644 119.070 -0.336 0.000 2.421 48 H HA -0.207 4.349 4.556 -0.001 0.000 0.298 48 H C 2.097 177.159 175.328 -0.442 0.000 1.087 48 H CA 2.036 57.840 56.048 -0.407 0.000 1.330 48 H CB 0.110 29.610 29.762 -0.437 0.000 1.388 48 H HN 0.486 nan 8.280 nan 0.000 0.526 49 D N -0.498 119.711 120.400 -0.318 0.000 2.117 49 D HA -0.110 4.529 4.640 -0.001 0.000 0.198 49 D C 2.388 178.523 176.300 -0.275 0.000 0.982 49 D CA 1.258 55.099 54.000 -0.265 0.000 0.828 49 D CB -0.077 40.689 40.800 -0.056 0.000 0.967 49 D HN 0.334 nan 8.370 nan 0.000 0.464 50 c N -0.534 117.835 118.600 -0.385 0.000 2.435 50 c HA -0.072 4.498 4.570 -0.001 0.000 0.279 50 c C 2.953 176.899 174.090 -0.241 0.000 1.321 50 c CA -0.074 56.051 56.329 -0.340 0.000 1.752 50 c CB -0.989 41.231 42.510 -0.484 0.000 1.959 50 c HN 0.554 nan 8.230 nan 0.000 0.500 51 c N -0.272 118.168 118.600 -0.267 0.000 2.453 51 c HA -0.101 4.468 4.570 -0.001 0.000 0.277 51 c C 2.605 176.637 174.090 -0.095 0.000 1.262 51 c CA 0.927 57.137 56.329 -0.198 0.000 1.718 51 c CB -1.383 40.982 42.510 -0.242 0.000 2.031 51 c HN 0.650 nan 8.230 nan 0.000 0.480 52 Y N 0.929 120.993 120.300 -0.393 0.000 2.352 52 Y HA -0.053 4.497 4.550 -0.001 0.000 0.292 52 Y C 2.373 178.138 175.900 -0.224 0.000 1.136 52 Y CA 1.581 59.477 58.100 -0.341 0.000 1.227 52 Y CB -0.765 37.458 38.460 -0.396 0.000 0.991 52 Y HN 0.395 nan 8.280 nan 0.000 0.545 53 E N -0.132 120.045 120.200 -0.038 0.000 2.208 53 E HA -0.090 4.260 4.350 -0.001 0.000 0.193 53 E C 1.927 178.486 176.600 -0.070 0.000 0.988 53 E CA 0.799 57.166 56.400 -0.054 0.000 0.828 53 E CB -0.024 29.644 29.700 -0.054 0.000 0.763 53 E HN 0.251 nan 8.360 nan 0.000 0.478 54 K N -0.614 119.734 120.400 -0.085 0.000 2.296 54 K HA 0.071 4.390 4.320 -0.001 0.000 0.200 54 K C -0.134 176.412 176.600 -0.090 0.000 1.048 54 K CA 0.065 56.301 56.287 -0.084 0.000 0.966 54 K CB 0.441 32.886 32.500 -0.093 0.000 0.754 54 K HN -0.073 nan 8.250 nan 0.000 0.466 55 V N 2.818 122.664 119.914 -0.113 0.000 2.479 55 V HA -0.009 4.110 4.120 -0.001 0.000 0.281 55 V C 0.499 176.527 176.094 -0.110 0.000 1.031 55 V CA 0.096 62.316 62.300 -0.133 0.000 1.038 55 V CB 0.640 32.337 31.823 -0.210 0.000 0.981 55 V HN 0.359 nan 8.190 nan 0.000 0.478 68 P HA -0.122 nan 4.420 nan 0.000 0.218 68 P C 1.221 178.099 177.300 -0.703 0.000 1.148 68 P CA 0.837 63.474 63.100 -0.772 0.000 0.822 68 P CB 0.827 31.626 31.700 -1.502 0.000 0.784 69 K N -1.159 118.807 120.400 -0.723 0.000 2.044 69 K HA -0.060 4.259 4.320 -0.001 0.000 0.204 69 K C 1.628 177.608 176.600 -1.034 0.000 1.049 69 K CA 1.342 57.047 56.287 -0.971 0.000 0.945 69 K CB -0.197 31.381 32.500 -1.537 0.000 0.724 69 K HN 0.222 nan 8.250 nan 0.000 0.440 70 W N 0.703 121.850 121.300 -0.256 0.000 3.008 70 W HA 0.215 4.874 4.660 -0.002 0.000 0.355 70 W C -0.435 175.966 176.519 -0.197 0.000 1.095 70 W CA -0.997 56.133 57.345 -0.358 0.000 1.738 70 W CB 0.468 29.806 29.460 -0.204 0.000 1.091 70 W HN -0.202 nan 8.180 nan 0.000 0.574 71 D N 1.203 121.606 120.400 0.004 0.000 2.264 71 D HA 0.108 4.747 4.640 -0.001 0.000 0.250 71 D C -0.655 175.686 176.300 0.068 0.000 1.113 71 D CA 0.029 54.061 54.000 0.053 0.000 0.871 71 D CB 1.141 41.953 40.800 0.020 0.000 1.167 71 D HN -0.196 nan 8.370 nan 0.000 0.447 72 D N 0.648 121.098 120.400 0.084 0.000 2.256 72 D HA 0.265 4.904 4.640 -0.001 0.000 0.250 72 D C -0.526 175.804 176.300 0.051 0.000 1.093 72 D CA -0.129 53.877 54.000 0.010 0.000 0.882 72 D CB 0.460 41.283 40.800 0.038 0.000 1.185 72 D HN 0.253 nan 8.370 nan 0.000 0.437 73 Y N -1.506 118.861 120.300 0.113 0.000 2.630 73 Y HA 0.693 5.242 4.550 -0.001 0.000 0.337 73 Y C -0.181 175.800 175.900 0.135 0.000 1.051 73 Y CA -1.425 56.727 58.100 0.087 0.000 1.121 73 Y CB 0.336 38.827 38.460 0.052 0.000 1.299 73 Y HN 0.198 nan 8.280 nan 0.000 0.498 74 T N 0.171 114.959 114.554 0.391 0.000 2.824 74 T HA 0.699 5.048 4.350 -0.001 0.000 0.280 74 T C -1.160 173.753 174.700 0.355 0.000 0.995 74 T CA -0.470 61.795 62.100 0.274 0.000 1.009 74 T CB 0.927 69.866 68.868 0.119 0.000 0.955 74 T HN 0.995 nan 8.240 nan 0.000 0.452 75 Y N -0.620 119.749 120.300 0.114 0.000 2.670 75 Y HA 0.814 5.363 4.550 -0.002 0.000 0.334 75 Y C -1.093 174.783 175.900 -0.040 0.000 1.185 75 Y CA -1.220 56.888 58.100 0.014 0.000 1.053 75 Y CB 0.997 39.460 38.460 0.004 0.000 1.298 75 Y HN 0.748 nan 8.280 nan 0.000 0.459 76 S N -0.407 115.239 115.700 -0.091 0.000 2.607 76 S HA 0.300 4.769 4.470 -0.001 0.000 0.273 76 S C -1.740 172.815 174.600 -0.076 0.000 1.148 76 S CA -0.804 57.309 58.200 -0.145 0.000 0.833 76 S CB 1.166 64.348 63.200 -0.031 0.000 1.130 76 S HN 0.782 nan 8.310 nan 0.000 0.470 77 W N 2.227 123.566 121.300 0.064 0.000 3.086 77 W HA 0.323 4.982 4.660 -0.001 0.000 0.436 77 W C 0.706 177.258 176.519 0.055 0.000 0.939 77 W CA -0.490 56.911 57.345 0.093 0.000 2.108 77 W CB 0.277 29.785 29.460 0.080 0.000 1.093 77 W HN 0.371 nan 8.180 nan 0.000 0.783 78 K N 2.374 122.887 120.400 0.188 0.000 2.366 78 K HA -0.197 4.122 4.320 -0.001 0.000 0.272 78 K C 0.028 176.708 176.600 0.132 0.000 1.151 78 K CA 0.869 57.232 56.287 0.128 0.000 1.173 78 K CB -0.744 31.799 32.500 0.072 0.000 0.853 78 K HN 0.518 nan 8.250 nan 0.000 0.473 79 N N 3.316 122.090 118.700 0.123 0.000 2.699 79 N HA -0.196 4.544 4.740 -0.001 0.000 0.257 79 N C 0.554 176.145 175.510 0.134 0.000 1.077 79 N CA 0.253 53.365 53.050 0.102 0.000 0.702 79 N CB -1.124 37.405 38.487 0.071 0.000 0.886 79 N HN 0.990 nan 8.380 nan 0.000 0.549 80 G N -0.647 108.257 108.800 0.174 0.000 2.216 80 G HA2 -0.398 3.562 3.960 -0.001 0.000 0.269 80 G HA3 -0.398 3.562 3.960 -0.001 0.000 0.269 80 G C 0.235 175.330 174.900 0.324 0.000 0.981 80 G CA 1.335 46.558 45.100 0.205 0.000 0.658 80 G HN 0.674 nan 8.290 nan 0.000 0.539 81 T N 0.001 114.726 114.554 0.286 0.000 2.856 81 T HA 0.621 4.970 4.350 -0.001 0.000 0.283 81 T C 0.522 175.296 174.700 0.124 0.000 1.008 81 T CA -0.829 61.397 62.100 0.210 0.000 0.997 81 T CB 0.717 69.643 68.868 0.097 0.000 0.992 81 T HN 0.401 nan 8.240 nan 0.000 0.454 82 I N 4.634 125.153 120.570 -0.084 0.000 2.556 82 I HA 0.299 4.468 4.170 -0.001 0.000 0.284 82 I C 0.177 176.208 176.117 -0.144 0.000 1.114 82 I CA -0.374 60.722 61.300 -0.339 0.000 1.418 82 I CB 0.728 38.402 38.000 -0.543 0.000 1.394 82 I HN 0.351 nan 8.210 nan 0.000 0.552 83 V N 3.578 123.446 119.914 -0.076 0.000 2.444 83 V HA 0.461 4.581 4.120 -0.001 0.000 0.294 83 V C -0.299 175.796 176.094 0.002 0.000 1.022 83 V CA -0.725 61.556 62.300 -0.033 0.000 0.850 83 V CB 1.043 32.864 31.823 -0.002 0.000 0.992 83 V HN 0.822 nan 8.190 nan 0.000 0.426 84 c N 4.685 123.262 118.600 -0.038 0.000 2.369 84 c HA 0.915 5.484 4.570 -0.001 0.000 0.358 84 c C 1.268 175.352 174.090 -0.009 0.000 1.274 84 c CA 0.672 56.984 56.329 -0.028 0.000 1.935 84 c CB 0.116 42.539 42.510 -0.143 0.000 2.431 84 c HN 1.282 nan 8.230 nan 0.000 0.545 85 G N 1.048 109.866 108.800 0.030 0.000 3.257 85 G HA2 0.853 4.812 3.960 -0.001 0.000 0.205 85 G HA3 0.853 4.812 3.960 -0.001 0.000 0.205 85 G C -0.131 174.785 174.900 0.027 0.000 1.234 85 G CA 0.144 45.256 45.100 0.020 0.000 0.918 85 G HN 1.614 nan 8.290 nan 0.000 0.602 89 D N 1.661 122.064 120.400 0.005 0.000 2.336 89 D HA 0.115 4.755 4.640 -0.001 0.000 0.249 89 D C -1.366 174.926 176.300 -0.013 0.000 1.213 89 D CA -1.458 52.542 54.000 0.000 0.000 0.870 89 D CB 1.818 42.625 40.800 0.012 0.000 1.076 89 D HN 0.062 nan 8.370 nan 0.000 0.483 90 P HA -0.093 nan 4.420 nan 0.000 0.221 90 P C 1.636 178.904 177.300 -0.052 0.000 1.150 90 P CA 0.301 63.378 63.100 -0.038 0.000 0.800 90 P CB 0.280 31.958 31.700 -0.036 0.000 0.787 91 c N 0.356 118.929 118.600 -0.046 0.000 2.489 91 c HA 0.049 4.619 4.570 -0.001 0.000 0.279 91 c C 2.671 176.719 174.090 -0.071 0.000 1.266 91 c CA 1.070 57.362 56.329 -0.062 0.000 1.707 91 c CB -1.448 41.030 42.510 -0.053 0.000 2.059 91 c HN 0.095 nan 8.230 nan 0.000 0.481 92 K N 0.501 120.882 120.400 -0.031 0.000 2.147 92 K HA -0.134 4.186 4.320 -0.001 0.000 0.205 92 K C 2.370 178.940 176.600 -0.049 0.000 1.049 92 K CA 1.198 57.491 56.287 0.009 0.000 0.936 92 K CB -0.170 32.381 32.500 0.084 0.000 0.722 92 K HN 0.433 nan 8.250 nan 0.000 0.446 93 K N 1.178 121.538 120.400 -0.068 0.000 2.103 93 K HA -0.179 4.140 4.320 -0.001 0.000 0.204 93 K C 1.891 178.382 176.600 -0.181 0.000 1.052 93 K CA 1.243 57.456 56.287 -0.123 0.000 0.945 93 K CB 0.121 32.575 32.500 -0.075 0.000 0.722 93 K HN 0.179 nan 8.250 nan 0.000 0.443 94 E N 0.428 120.542 120.200 -0.144 0.000 2.058 94 E HA -0.172 4.178 4.350 -0.001 0.000 0.194 94 E C 1.875 178.357 176.600 -0.197 0.000 0.997 94 E CA 1.523 57.832 56.400 -0.151 0.000 0.801 94 E CB 0.035 29.660 29.700 -0.124 0.000 0.746 94 E HN 0.209 nan 8.360 nan 0.000 0.450 95 V N -0.234 119.545 119.914 -0.224 0.000 2.809 95 V HA -0.151 3.968 4.120 -0.001 0.000 0.256 95 V C 2.227 178.101 176.094 -0.367 0.000 1.080 95 V CA 1.683 63.827 62.300 -0.260 0.000 1.102 95 V CB -0.302 31.348 31.823 -0.288 0.000 0.705 95 V HN 0.543 nan 8.190 nan 0.000 0.475 96 c N 0.984 119.208 118.600 -0.626 0.000 2.440 96 c HA -0.025 4.544 4.570 -0.001 0.000 0.278 96 c C 2.715 176.477 174.090 -0.548 0.000 1.295 96 c CA 1.305 56.984 56.329 -1.083 0.000 1.738 96 c CB -1.086 40.761 42.510 -1.104 0.000 1.987 96 c HN 0.714 nan 8.230 nan 0.000 0.492 97 E N -0.069 119.923 120.200 -0.348 0.000 2.152 97 E HA -0.126 4.223 4.350 -0.001 0.000 0.192 97 E C 2.276 178.761 176.600 -0.190 0.000 0.983 97 E CA 1.268 57.528 56.400 -0.235 0.000 0.818 97 E CB -0.747 28.846 29.700 -0.178 0.000 0.758 97 E HN 0.745 nan 8.360 nan 0.000 0.467 98 c N 1.572 120.071 118.600 -0.169 0.000 2.413 98 c HA -0.135 4.434 4.570 -0.001 0.000 0.276 98 c C 2.317 176.370 174.090 -0.062 0.000 1.236 98 c CA 0.824 57.089 56.329 -0.107 0.000 1.735 98 c CB -0.739 41.735 42.510 -0.060 0.000 2.031 98 c HN 0.395 nan 8.230 nan 0.000 0.474 99 D N 0.509 120.838 120.400 -0.119 0.000 2.097 99 D HA -0.133 4.506 4.640 -0.001 0.000 0.195 99 D C 2.128 178.385 176.300 -0.072 0.000 0.989 99 D CA 1.236 55.123 54.000 -0.189 0.000 0.827 99 D CB -0.531 40.230 40.800 -0.065 0.000 0.966 99 D HN 0.571 nan 8.370 nan 0.000 0.456 100 K N 0.825 121.127 120.400 -0.163 0.000 2.063 100 K HA -0.149 4.171 4.320 -0.001 0.000 0.208 100 K C 1.970 178.484 176.600 -0.143 0.000 1.048 100 K CA 1.641 57.824 56.287 -0.173 0.000 0.928 100 K CB -0.127 32.242 32.500 -0.218 0.000 0.713 100 K HN 0.040 nan 8.250 nan 0.000 0.442 101 A N 0.890 123.620 122.820 -0.151 0.000 1.930 101 A HA -0.030 4.289 4.320 -0.001 0.000 0.217 101 A C 2.358 179.807 177.584 -0.225 0.000 1.175 101 A CA 1.706 53.649 52.037 -0.156 0.000 0.627 101 A CB -0.795 18.120 19.000 -0.142 0.000 0.815 101 A HN 0.534 nan 8.150 nan 0.000 0.443 102 A N -0.040 122.615 122.820 -0.276 0.000 1.873 102 A HA 0.192 4.511 4.320 -0.001 0.000 0.215 102 A C 2.524 179.647 177.584 -0.769 0.000 1.186 102 A CA 2.005 53.707 52.037 -0.558 0.000 0.616 102 A CB -1.094 17.539 19.000 -0.611 0.000 0.823 102 A HN 1.054 nan 8.150 nan 0.000 0.442 103 A N -0.134 122.483 122.820 -0.339 0.000 1.908 103 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 103 A C 2.093 179.582 177.584 -0.159 0.000 1.181 103 A CA 1.703 53.611 52.037 -0.217 0.000 0.627 103 A CB -0.640 18.335 19.000 -0.042 0.000 0.818 103 A HN 0.496 nan 8.150 nan 0.000 0.445 104 I N -1.196 119.288 120.570 -0.144 0.000 2.394 104 I HA -0.242 3.927 4.170 -0.001 0.000 0.251 104 I C 2.588 178.647 176.117 -0.097 0.000 1.136 104 I CA 0.965 62.218 61.300 -0.078 0.000 1.425 104 I CB -0.294 37.666 38.000 -0.068 0.000 1.079 104 I HN 0.542 nan 8.210 nan 0.000 0.425 105 c N 0.562 119.035 118.600 -0.211 0.000 2.440 105 c HA -0.177 4.392 4.570 -0.001 0.000 0.278 105 c C 2.775 176.830 174.090 -0.059 0.000 1.295 105 c CA 0.626 56.847 56.329 -0.181 0.000 1.738 105 c CB -1.005 41.326 42.510 -0.298 0.000 1.987 105 c HN 0.422 nan 8.230 nan 0.000 0.492 106 F N 1.092 120.971 119.950 -0.118 0.000 2.146 106 F HA 0.026 4.552 4.527 -0.001 0.000 0.298 106 F C 2.630 178.406 175.800 -0.039 0.000 1.096 106 F CA 1.381 59.294 58.000 -0.145 0.000 1.275 106 F CB -1.210 37.527 39.000 -0.437 0.000 1.008 106 F HN 0.232 nan 8.300 nan 0.000 0.480 107 R N 0.642 121.228 120.500 0.143 0.000 2.073 107 R HA -0.164 4.176 4.340 -0.001 0.000 0.234 107 R C 1.757 178.105 176.300 0.081 0.000 1.134 107 R CA 1.862 58.021 56.100 0.098 0.000 0.952 107 R CB -0.533 29.807 30.300 0.066 0.000 0.850 107 R HN 0.222 nan 8.270 nan 0.000 0.433 108 D N 0.060 120.498 120.400 0.062 0.000 2.178 108 D HA -0.094 4.546 4.640 -0.001 0.000 0.202 108 D C 0.763 177.106 176.300 0.072 0.000 0.974 108 D CA 0.911 54.942 54.000 0.052 0.000 0.841 108 D CB -0.063 40.754 40.800 0.029 0.000 0.953 108 D HN 0.329 nan 8.370 nan 0.000 0.478 109 N N 0.590 119.353 118.700 0.104 0.000 2.235 109 N HA -0.004 4.735 4.740 -0.001 0.000 0.209 109 N C 1.509 177.115 175.510 0.161 0.000 1.122 109 N CA -0.179 52.945 53.050 0.124 0.000 0.845 109 N CB 0.779 39.346 38.487 0.133 0.000 1.004 109 N HN 0.053 nan 8.380 nan 0.000 0.499 110 L N 1.882 123.195 121.223 0.151 0.000 2.081 110 L HA -0.160 4.179 4.340 -0.001 0.000 0.212 110 L C 2.280 179.237 176.870 0.145 0.000 1.080 110 L CA 1.739 56.667 54.840 0.147 0.000 0.754 110 L CB -0.478 41.629 42.059 0.080 0.000 0.893 110 L HN 0.016 nan 8.230 nan 0.000 0.433 111 K N -1.396 119.071 120.400 0.112 0.000 2.211 111 K HA -0.143 4.176 4.320 -0.001 0.000 0.204 111 K C 1.616 178.290 176.600 0.124 0.000 1.047 111 K CA 1.563 57.910 56.287 0.099 0.000 0.935 111 K CB -0.073 32.471 32.500 0.073 0.000 0.728 111 K HN 0.534 nan 8.250 nan 0.000 0.452 112 T N -2.387 112.257 114.554 0.150 0.000 3.105 112 T HA 0.030 4.379 4.350 -0.001 0.000 0.253 112 T C 0.049 174.880 174.700 0.219 0.000 1.047 112 T CA -0.687 61.507 62.100 0.157 0.000 0.944 112 T CB -0.302 68.644 68.868 0.130 0.000 1.016 112 T HN 0.141 nan 8.240 nan 0.000 0.544 113 Y N 2.757 123.123 120.300 0.109 0.000 2.632 113 Y HA 0.382 4.931 4.550 -0.002 0.000 0.329 113 Y C 0.073 176.081 175.900 0.179 0.000 1.174 113 Y CA -0.142 58.039 58.100 0.135 0.000 1.469 113 Y CB 0.373 38.857 38.460 0.040 0.000 1.242 113 Y HN 0.071 nan 8.280 nan 0.000 0.540 114 K N 6.163 126.584 120.400 0.035 0.000 2.358 114 K HA 0.233 4.552 4.320 -0.001 0.000 0.260 114 K C 0.697 177.199 176.600 -0.163 0.000 0.956 114 K CA -0.753 55.521 56.287 -0.021 0.000 0.834 114 K CB 1.452 33.878 32.500 -0.123 0.000 1.102 114 K HN 0.616 nan 8.250 nan 0.000 0.431 115 K N 1.924 122.310 120.400 -0.023 0.000 2.147 115 K HA -0.185 4.134 4.320 -0.001 0.000 0.205 115 K C 1.695 178.215 176.600 -0.133 0.000 1.049 115 K CA 1.268 57.561 56.287 0.009 0.000 0.936 115 K CB 0.098 32.639 32.500 0.067 0.000 0.722 115 K HN 0.542 nan 8.250 nan 0.000 0.446 116 R N -0.154 120.187 120.500 -0.264 0.000 2.293 116 R HA -0.142 4.197 4.340 -0.001 0.000 0.219 116 R C 0.897 177.003 176.300 -0.324 0.000 1.091 116 R CA 1.312 57.226 56.100 -0.309 0.000 1.004 116 R CB -0.200 29.842 30.300 -0.430 0.000 0.865 116 R HN 0.157 nan 8.270 nan 0.000 0.469 117 Y N 1.321 121.418 120.300 -0.340 0.000 2.497 117 Y HA 0.239 4.789 4.550 -0.001 0.000 0.265 117 Y C 1.103 176.555 175.900 -0.747 0.000 1.111 117 Y CA -0.654 57.053 58.100 -0.655 0.000 1.288 117 Y CB -0.024 37.778 38.460 -1.097 0.000 1.082 117 Y HN 0.089 nan 8.280 nan 0.000 0.536 118 M N -0.611 118.770 119.600 -0.365 0.000 2.240 118 M HA 0.511 4.990 4.480 -0.001 0.000 0.333 118 M C 1.200 177.525 176.300 0.042 0.000 1.110 118 M CA 0.192 55.441 55.300 -0.085 0.000 1.173 118 M CB 0.575 33.256 32.600 0.135 0.000 1.458 118 M HN 0.148 nan 8.290 nan 0.000 0.458 119 A N 0.547 123.462 122.820 0.158 0.000 2.832 119 A HA -0.246 4.073 4.320 -0.001 0.000 0.280 119 A C -0.309 177.336 177.584 0.101 0.000 1.464 119 A CA 0.842 52.947 52.037 0.113 0.000 0.804 119 A CB -2.821 16.182 19.000 0.004 0.000 1.020 119 A HN 0.909 nan 8.150 nan 0.000 0.563 120 Y N 0.294 120.589 120.300 -0.007 0.000 2.465 120 Y HA 0.438 4.987 4.550 -0.002 0.000 0.331 120 Y C -1.917 173.986 175.900 0.005 0.000 1.102 120 Y CA -1.437 56.655 58.100 -0.014 0.000 1.358 120 Y CB 0.537 38.978 38.460 -0.031 0.000 1.213 120 Y HN 0.280 nan 8.280 nan 0.000 0.525 121 P HA 0.021 nan 4.420 nan 0.000 0.266 121 P C -0.849 176.321 177.300 -0.216 0.000 1.215 121 P CA -0.128 62.812 63.100 -0.267 0.000 0.763 121 P CB 0.363 31.875 31.700 -0.313 0.000 0.806 125 L N 1.670 122.842 121.223 -0.084 0.000 2.591 125 L HA 0.310 4.649 4.340 -0.001 0.000 0.228 125 L C 0.584 177.503 176.870 0.081 0.000 1.133 125 L CA 0.244 55.058 54.840 -0.043 0.000 0.880 125 L CB -1.681 40.269 42.059 -0.182 0.000 1.033 125 L HN 0.280 nan 8.230 nan 0.000 0.450 126 c N 0.502 119.145 118.600 0.072 0.000 2.536 126 c HA 0.398 4.967 4.570 -0.001 0.000 0.396 126 c C 1.504 175.615 174.090 0.034 0.000 1.279 126 c CA -1.049 55.326 56.329 0.078 0.000 2.148 126 c CB 0.623 43.146 42.510 0.022 0.000 2.584 126 c HN 0.605 nan 8.230 nan 0.000 0.579 127 S N 2.769 118.488 115.700 0.032 0.000 2.550 127 S HA -0.024 4.445 4.470 -0.001 0.000 0.285 127 S C 1.007 175.614 174.600 0.012 0.000 1.326 127 S CA 0.358 58.570 58.200 0.020 0.000 1.037 127 S CB 0.539 63.749 63.200 0.016 0.000 0.838 127 S HN 0.819 nan 8.310 nan 0.000 0.519 128 S N 1.924 117.631 115.700 0.012 0.000 2.436 128 S HA 0.066 4.535 4.470 -0.001 0.000 0.228 128 S C 0.740 175.349 174.600 0.015 0.000 1.014 128 S CA 0.578 58.784 58.200 0.011 0.000 0.950 128 S CB -0.273 62.933 63.200 0.010 0.000 0.784 128 S HN 0.809 nan 8.310 nan 0.000 0.504 129 K N 3.101 123.511 120.400 0.017 0.000 2.281 129 K HA 0.276 4.596 4.320 -0.001 0.000 0.272 129 K C -0.301 176.318 176.600 0.031 0.000 1.048 129 K CA -0.275 56.025 56.287 0.022 0.000 0.898 129 K CB 0.757 33.265 32.500 0.015 0.000 1.128 129 K HN 0.229 nan 8.250 nan 0.000 0.460 130 S N 2.927 118.659 115.700 0.053 0.000 2.565 130 S HA 0.107 4.576 4.470 -0.001 0.000 0.274 130 S C -0.009 174.638 174.600 0.078 0.000 1.309 130 S CA -0.736 57.522 58.200 0.097 0.000 1.043 130 S CB 1.190 64.478 63.200 0.147 0.000 0.939 130 S HN 0.728 nan 8.310 nan 0.000 0.504 131 E N 1.314 121.528 120.200 0.024 0.000 2.398 131 E HA 0.189 4.538 4.350 -0.001 0.000 0.263 131 E C -0.679 175.989 176.600 0.114 0.000 1.046 131 E CA -0.373 55.984 56.400 -0.072 0.000 0.908 131 E CB 0.458 29.893 29.700 -0.442 0.000 0.963 131 E HN 0.464 nan 8.360 nan 0.000 0.431 132 K N 2.180 122.665 120.400 0.142 0.000 2.130 132 K HA 0.264 4.583 4.320 -0.001 0.000 0.268 132 K C -0.710 176.062 176.600 0.287 0.000 0.983 132 K CA -0.518 55.887 56.287 0.197 0.000 0.893 132 K CB 1.105 33.665 32.500 0.101 0.000 1.066 132 K HN 0.524 nan 8.250 nan 0.000 0.450 133 c N 0.000 118.700 118.600 0.166 0.000 2.653 133 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 133 c CA 0.000 56.323 56.329 -0.011 0.000 1.963 133 c CB 0.000 42.425 42.510 -0.142 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568