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 2pko_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVNVKVEFLG GLDAIFGKQR VHKIKMDKED PVTVGDLIDH IVSTMINNPN DATA SEQUENCE DVSIFIEDDS IRPGIITLIN DTDWELEGEK DYILEDGDII SFTSTLHGG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 V N 2.612 122.517 119.914 -0.016 0.000 2.709 2 V HA 0.636 4.758 4.120 0.002 0.000 0.308 2 V C -1.396 174.694 176.094 -0.006 0.000 1.062 2 V CA -0.518 61.778 62.300 -0.008 0.000 0.901 2 V CB 2.403 34.224 31.823 -0.003 0.000 1.003 2 V HN 0.881 nan 8.190 nan 0.000 0.425 3 N N 4.689 123.390 118.700 0.001 0.000 2.424 3 N HA 0.614 5.355 4.740 0.002 0.000 0.271 3 N C -0.700 174.816 175.510 0.011 0.000 0.985 3 N CA -0.108 52.945 53.050 0.005 0.000 0.921 3 N CB 2.078 40.568 38.487 0.004 0.000 1.149 3 N HN 0.649 nan 8.380 nan 0.000 0.492 4 V N -0.568 119.354 119.914 0.014 0.000 3.102 4 V HA 0.634 4.755 4.120 0.002 0.000 0.312 4 V C -0.442 175.654 176.094 0.003 0.000 1.135 4 V CA -1.040 61.268 62.300 0.014 0.000 1.022 4 V CB 2.445 34.285 31.823 0.029 0.000 1.056 4 V HN 0.486 nan 8.190 nan 0.000 0.436 5 K N 1.286 121.674 120.400 -0.020 0.000 2.292 5 K HA 0.790 5.111 4.320 0.002 0.000 0.257 5 K C -1.644 174.901 176.600 -0.091 0.000 0.940 5 K CA -0.591 55.670 56.287 -0.042 0.000 0.811 5 K CB 2.071 34.541 32.500 -0.050 0.000 1.120 5 K HN 0.730 nan 8.250 nan 0.000 0.428 6 V N 3.529 123.367 119.914 -0.127 0.000 2.581 6 V HA 0.365 4.486 4.120 0.002 0.000 0.303 6 V C -0.747 175.100 176.094 -0.412 0.000 1.041 6 V CA -0.757 61.371 62.300 -0.287 0.000 0.907 6 V CB 1.735 33.363 31.823 -0.326 0.000 0.994 6 V HN 0.844 nan 8.190 nan 0.000 0.442 7 E N 3.280 123.198 120.200 -0.470 0.000 2.210 7 E HA 0.558 4.909 4.350 0.002 0.000 0.266 7 E C -1.782 174.590 176.600 -0.380 0.000 0.883 7 E CA -0.462 55.729 56.400 -0.348 0.000 0.761 7 E CB 2.161 31.755 29.700 -0.176 0.000 1.156 7 E HN 0.500 nan 8.360 nan 0.000 0.412 8 F N 3.256 123.259 119.950 0.089 0.000 2.375 8 F HA 0.410 4.938 4.527 0.002 0.000 0.361 8 F C -0.210 175.657 175.800 0.112 0.000 1.117 8 F CA -0.557 57.510 58.000 0.112 0.000 1.037 8 F CB 0.502 39.539 39.000 0.061 0.000 1.192 8 F HN 0.166 nan 8.300 nan 0.000 0.452 9 L N 1.028 122.411 121.223 0.267 0.000 2.256 9 L HA 0.788 5.129 4.340 0.002 0.000 0.261 9 L C 1.081 178.038 176.870 0.145 0.000 1.022 9 L CA -1.172 53.763 54.840 0.159 0.000 0.828 9 L CB 1.730 43.843 42.059 0.090 0.000 1.374 9 L HN 0.717 nan 8.230 nan 0.000 0.436 10 G N -0.253 108.604 108.800 0.095 0.000 2.155 10 G HA2 -0.076 3.885 3.960 0.002 0.000 0.257 10 G HA3 -0.076 3.885 3.960 0.002 0.000 0.257 10 G C 0.851 175.794 174.900 0.070 0.000 0.983 10 G CA 0.600 45.744 45.100 0.074 0.000 0.676 10 G HN 1.552 nan 8.290 nan 0.000 0.528 11 G N -1.798 107.052 108.800 0.084 0.000 2.218 11 G HA2 -0.080 3.881 3.960 0.002 0.000 0.216 11 G HA3 -0.080 3.881 3.960 0.002 0.000 0.216 11 G C 1.085 176.033 174.900 0.080 0.000 0.994 11 G CA 0.773 45.913 45.100 0.066 0.000 0.637 11 G HN 1.389 nan 8.290 nan 0.000 0.505 12 L N 2.362 123.665 121.223 0.133 0.000 2.191 12 L HA 0.090 4.431 4.340 0.002 0.000 0.212 12 L C 2.517 179.474 176.870 0.145 0.000 1.103 12 L CA 2.842 57.773 54.840 0.152 0.000 0.769 12 L CB -0.408 41.817 42.059 0.277 0.000 0.908 12 L HN 0.496 nan 8.230 nan 0.000 0.438 13 D N -0.685 119.843 120.400 0.213 0.000 2.311 13 D HA -0.191 4.450 4.640 0.002 0.000 0.212 13 D C 1.860 178.215 176.300 0.092 0.000 0.972 13 D CA 1.055 55.199 54.000 0.240 0.000 0.887 13 D CB -0.279 40.677 40.800 0.260 0.000 0.915 13 D HN 0.372 nan 8.370 nan 0.000 0.497 14 A N 1.318 124.146 122.820 0.013 0.000 2.024 14 A HA -0.085 4.236 4.320 0.002 0.000 0.220 14 A C 2.425 179.915 177.584 -0.157 0.000 1.164 14 A CA 1.485 53.491 52.037 -0.051 0.000 0.643 14 A CB -0.873 18.100 19.000 -0.046 0.000 0.806 14 A HN 0.580 nan 8.150 nan 0.000 0.451 15 I N -6.107 114.272 120.570 -0.318 0.000 3.883 15 I HA 0.304 4.475 4.170 0.002 0.000 0.326 15 I C 0.066 175.655 176.117 -0.880 0.000 1.283 15 I CA 0.210 61.157 61.300 -0.589 0.000 1.161 15 I CB 0.156 37.709 38.000 -0.744 0.000 1.012 15 I HN 0.058 nan 8.210 nan 0.000 0.421 16 F N 2.480 122.245 119.950 -0.308 0.000 2.879 16 F HA 0.570 5.098 4.527 0.002 0.000 0.354 16 F C 1.419 177.197 175.800 -0.037 0.000 1.291 16 F CA -0.580 57.238 58.000 -0.303 0.000 1.238 16 F CB 0.621 39.257 39.000 -0.608 0.000 1.005 16 F HN 0.209 nan 8.300 nan 0.000 0.508 17 G N 0.871 109.697 108.800 0.044 0.000 2.160 17 G HA2 -0.337 3.625 3.960 0.002 0.000 0.251 17 G HA3 -0.337 3.625 3.960 0.002 0.000 0.251 17 G C 0.880 175.832 174.900 0.086 0.000 1.008 17 G CA 0.230 45.372 45.100 0.071 0.000 0.724 17 G HN 0.282 nan 8.290 nan 0.000 0.514 18 K N -1.569 118.880 120.400 0.081 0.000 3.020 18 K HA -0.248 4.073 4.320 0.002 0.000 0.266 18 K C 0.482 177.145 176.600 0.104 0.000 1.067 18 K CA 1.909 58.244 56.287 0.080 0.000 0.780 18 K CB -1.050 31.473 32.500 0.038 0.000 1.220 18 K HN 0.948 nan 8.250 nan 0.000 0.483 19 Q N 0.122 120.027 119.800 0.174 0.000 2.333 19 Q HA 0.268 4.609 4.340 0.002 0.000 0.265 19 Q C 0.836 176.970 176.000 0.223 0.000 0.989 19 Q CA -0.541 55.329 55.803 0.112 0.000 0.842 19 Q CB 1.060 29.786 28.738 -0.021 0.000 1.262 19 Q HN 0.136 nan 8.270 nan 0.000 0.451 20 R N 1.627 122.202 120.500 0.125 0.000 2.073 20 R HA 0.050 4.391 4.340 0.002 0.000 0.229 20 R C 0.110 176.476 176.300 0.110 0.000 1.120 20 R CA 0.851 57.050 56.100 0.165 0.000 0.967 20 R CB 0.434 30.787 30.300 0.089 0.000 0.862 20 R HN 0.340 nan 8.270 nan 0.000 0.436 21 V N 1.321 121.197 119.914 -0.062 0.000 2.513 21 V HA 0.269 4.390 4.120 0.002 0.000 0.299 21 V C -0.487 175.428 176.094 -0.298 0.000 1.035 21 V CA -0.703 61.528 62.300 -0.114 0.000 0.889 21 V CB 1.710 33.475 31.823 -0.096 0.000 0.988 21 V HN 0.269 nan 8.190 nan 0.000 0.440 22 H N 3.039 122.054 119.070 -0.092 0.000 2.771 22 H HA 0.434 4.991 4.556 0.002 0.000 0.361 22 H C -0.978 174.321 175.328 -0.048 0.000 1.108 22 H CA -0.868 55.154 56.048 -0.042 0.000 1.201 22 H CB 2.509 32.261 29.762 -0.017 0.000 1.681 22 H HN 0.517 nan 8.280 nan 0.000 0.534 23 K N 3.467 123.917 120.400 0.084 0.000 2.264 23 K HA 0.416 4.737 4.320 0.002 0.000 0.277 23 K C -0.259 176.390 176.600 0.082 0.000 1.067 23 K CA -0.199 56.120 56.287 0.053 0.000 0.900 23 K CB 1.097 33.612 32.500 0.025 0.000 1.124 23 K HN 0.355 nan 8.250 nan 0.000 0.469 24 I N 2.997 123.609 120.570 0.070 0.000 2.378 24 I HA 0.210 4.381 4.170 0.002 0.000 0.291 24 I C -0.099 176.039 176.117 0.035 0.000 0.992 24 I CA -0.783 60.567 61.300 0.084 0.000 1.154 24 I CB 1.511 39.577 38.000 0.109 0.000 1.315 24 I HN 0.401 nan 8.210 nan 0.000 0.448 25 K N 7.533 127.947 120.400 0.023 0.000 2.253 25 K HA 0.406 4.727 4.320 0.002 0.000 0.277 25 K C -0.828 175.714 176.600 -0.098 0.000 1.053 25 K CA -0.629 55.648 56.287 -0.016 0.000 0.892 25 K CB 0.710 33.212 32.500 0.003 0.000 1.102 25 K HN 0.495 nan 8.250 nan 0.000 0.469 26 M N 4.349 123.887 119.600 -0.104 0.000 2.069 26 M HA 0.084 4.565 4.480 0.002 0.000 0.349 26 M C 0.073 176.318 176.300 -0.091 0.000 1.194 26 M CA -0.205 55.001 55.300 -0.158 0.000 1.081 26 M CB 1.067 33.601 32.600 -0.109 0.000 1.500 26 M HN 0.599 nan 8.290 nan 0.000 0.438 27 D N 1.865 122.209 120.400 -0.093 0.000 2.219 27 D HA -0.056 4.585 4.640 0.002 0.000 0.205 27 D C 0.783 177.064 176.300 -0.032 0.000 0.970 27 D CA 0.877 54.851 54.000 -0.045 0.000 0.851 27 D CB 0.361 41.144 40.800 -0.029 0.000 0.943 27 D HN 0.487 nan 8.370 nan 0.000 0.488 28 K N 2.150 122.526 120.400 -0.038 0.000 2.489 28 K HA -0.062 4.259 4.320 0.002 0.000 0.278 28 K C 0.649 177.239 176.600 -0.017 0.000 1.000 28 K CA -0.131 56.144 56.287 -0.020 0.000 1.012 28 K CB 0.639 33.129 32.500 -0.015 0.000 0.903 28 K HN -0.019 nan 8.250 nan 0.000 0.485 29 E N 3.944 124.137 120.200 -0.011 0.000 2.390 29 E HA -0.003 4.348 4.350 0.002 0.000 0.261 29 E C -0.729 175.863 176.600 -0.013 0.000 1.076 29 E CA -0.277 56.116 56.400 -0.011 0.000 0.905 29 E CB 0.469 30.164 29.700 -0.008 0.000 0.984 29 E HN 0.424 nan 8.360 nan 0.000 0.427 30 D N 3.189 123.580 120.400 -0.016 0.000 2.488 30 D HA 0.099 4.740 4.640 0.002 0.000 0.238 30 D C -1.753 174.535 176.300 -0.020 0.000 1.138 30 D CA -0.416 53.571 54.000 -0.022 0.000 0.873 30 D CB 0.112 40.896 40.800 -0.026 0.000 1.183 30 D HN 0.352 nan 8.370 nan 0.000 0.458 31 P HA 0.178 nan 4.420 nan 0.000 0.286 31 P C -0.813 176.474 177.300 -0.022 0.000 1.269 31 P CA -0.475 62.605 63.100 -0.034 0.000 0.787 31 P CB 1.017 32.693 31.700 -0.040 0.000 0.920 32 V N 3.506 123.407 119.914 -0.023 0.000 2.384 32 V HA 0.350 4.471 4.120 0.002 0.000 0.287 32 V C 0.947 177.047 176.094 0.011 0.000 1.020 32 V CA -0.398 61.902 62.300 -0.001 0.000 0.850 32 V CB 1.325 33.148 31.823 0.000 0.000 0.987 32 V HN 0.769 nan 8.190 nan 0.000 0.436 33 T N 1.475 116.054 114.554 0.041 0.000 2.927 33 T HA 0.426 4.777 4.350 0.002 0.000 0.281 33 T C 1.166 175.959 174.700 0.154 0.000 0.998 33 T CA -0.519 61.628 62.100 0.077 0.000 1.019 33 T CB 1.715 70.626 68.868 0.072 0.000 1.061 33 T HN 0.133 nan 8.240 nan 0.000 0.518 34 V N 2.052 122.109 119.914 0.239 0.000 2.469 34 V HA -0.049 4.072 4.120 0.002 0.000 0.251 34 V C 2.860 179.129 176.094 0.291 0.000 1.064 34 V CA 2.380 64.865 62.300 0.309 0.000 1.066 34 V CB -1.535 30.543 31.823 0.426 0.000 0.667 34 V HN 1.121 nan 8.190 nan 0.000 0.461 35 G N -0.124 108.817 108.800 0.235 0.000 2.446 35 G HA2 -0.277 3.684 3.960 0.002 0.000 0.217 35 G HA3 -0.277 3.684 3.960 0.002 0.000 0.217 35 G C 1.246 176.247 174.900 0.169 0.000 1.168 35 G CA 1.120 46.336 45.100 0.193 0.000 0.771 35 G HN 0.513 nan 8.290 nan 0.000 0.551 36 D N 0.135 120.620 120.400 0.142 0.000 2.117 36 D HA -0.094 4.547 4.640 0.002 0.000 0.197 36 D C 2.413 178.812 176.300 0.164 0.000 0.987 36 D CA 0.652 54.728 54.000 0.126 0.000 0.829 36 D CB -0.414 40.436 40.800 0.084 0.000 0.961 36 D HN 0.247 nan 8.370 nan 0.000 0.460 37 L N 0.997 122.329 121.223 0.181 0.000 2.012 37 L HA -0.139 4.202 4.340 0.002 0.000 0.210 37 L C 2.192 179.228 176.870 0.275 0.000 1.073 37 L CA 1.408 56.380 54.840 0.221 0.000 0.748 37 L CB -0.509 41.686 42.059 0.226 0.000 0.891 37 L HN -0.014 nan 8.230 nan 0.000 0.431 38 I N -0.489 120.248 120.570 0.278 0.000 2.226 38 I HA -0.291 3.880 4.170 0.002 0.000 0.245 38 I C 2.060 178.320 176.117 0.237 0.000 1.100 38 I CA 1.345 62.815 61.300 0.282 0.000 1.374 38 I CB -0.562 37.585 38.000 0.245 0.000 1.057 38 I HN 0.299 nan 8.210 nan 0.000 0.413 39 D N -0.188 120.331 120.400 0.199 0.000 2.123 39 D HA -0.259 4.383 4.640 0.002 0.000 0.196 39 D C 2.008 178.408 176.300 0.167 0.000 0.992 39 D CA 1.560 55.656 54.000 0.161 0.000 0.833 39 D CB -0.377 40.506 40.800 0.139 0.000 0.954 39 D HN 0.420 nan 8.370 nan 0.000 0.455 40 H N 0.264 119.393 119.070 0.098 0.000 2.321 40 H HA -0.003 4.554 4.556 0.002 0.000 0.300 40 H C 2.154 177.529 175.328 0.078 0.000 1.087 40 H CA 1.348 57.444 56.048 0.079 0.000 1.319 40 H CB -0.348 29.459 29.762 0.076 0.000 1.379 40 H HN 0.082 nan 8.280 nan 0.000 0.501 41 I N -0.584 120.042 120.570 0.093 0.000 2.163 41 I HA -0.268 3.903 4.170 0.002 0.000 0.243 41 I C 2.294 178.410 176.117 -0.001 0.000 1.085 41 I CA 1.171 62.476 61.300 0.007 0.000 1.347 41 I CB -0.265 37.769 38.000 0.056 0.000 1.044 41 I HN 0.175 nan 8.210 nan 0.000 0.408 42 V N 0.699 120.661 119.914 0.080 0.000 2.358 42 V HA -0.232 3.890 4.120 0.002 0.000 0.246 42 V C 2.460 178.551 176.094 -0.005 0.000 1.047 42 V CA 2.268 64.610 62.300 0.070 0.000 1.035 42 V CB -0.597 31.302 31.823 0.127 0.000 0.658 42 V HN 0.604 nan 8.190 nan 0.000 0.452 43 S N -0.568 115.119 115.700 -0.021 0.000 2.528 43 S HA -0.063 4.408 4.470 0.002 0.000 0.219 43 S C 1.662 176.210 174.600 -0.085 0.000 0.985 43 S CA 0.915 59.093 58.200 -0.037 0.000 0.914 43 S CB 0.036 63.233 63.200 -0.004 0.000 0.776 43 S HN 0.716 nan 8.310 nan 0.000 0.526 44 T N -2.177 112.277 114.554 -0.166 0.000 2.958 44 T HA 0.410 4.761 4.350 0.002 0.000 0.256 44 T C 1.177 175.790 174.700 -0.145 0.000 0.983 44 T CA -0.287 61.698 62.100 -0.193 0.000 0.924 44 T CB -0.155 68.500 68.868 -0.355 0.000 1.136 44 T HN 0.307 nan 8.240 nan 0.000 0.506 45 M N 0.611 120.140 119.600 -0.118 0.000 2.279 45 M HA 0.501 4.982 4.480 0.002 0.000 0.306 45 M C -0.315 175.966 176.300 -0.032 0.000 0.965 45 M CA 0.025 55.299 55.300 -0.042 0.000 1.038 45 M CB 1.079 33.658 32.600 -0.035 0.000 1.636 45 M HN 0.103 nan 8.290 nan 0.000 0.574 46 I N 2.007 122.502 120.570 -0.124 0.000 2.287 46 I HA 0.128 4.299 4.170 0.002 0.000 0.290 46 I C 0.262 176.258 176.117 -0.201 0.000 1.069 46 I CA -0.331 60.792 61.300 -0.295 0.000 1.237 46 I CB 0.577 38.380 38.000 -0.328 0.000 1.418 46 I HN 0.188 nan 8.210 nan 0.000 0.481 47 N N 3.566 122.152 118.700 -0.190 0.000 2.494 47 N HA -0.046 4.696 4.740 0.002 0.000 0.182 47 N C 0.387 175.828 175.510 -0.115 0.000 1.076 47 N CA 0.624 53.601 53.050 -0.121 0.000 0.908 47 N CB 0.005 38.438 38.487 -0.089 0.000 0.967 47 N HN 0.493 nan 8.380 nan 0.000 0.449 48 N N 0.874 119.485 118.700 -0.147 0.000 2.476 48 N HA 0.222 4.963 4.740 0.002 0.000 0.257 48 N C -2.023 173.415 175.510 -0.121 0.000 0.970 48 N CA -1.833 51.145 53.050 -0.119 0.000 0.938 48 N CB 2.010 40.426 38.487 -0.118 0.000 1.144 48 N HN -0.191 nan 8.380 nan 0.000 0.500 49 P HA -0.134 nan 4.420 nan 0.000 0.217 49 P C 0.908 178.165 177.300 -0.072 0.000 1.148 49 P CA 1.194 64.250 63.100 -0.073 0.000 0.834 49 P CB 0.373 32.043 31.700 -0.051 0.000 0.783 50 N N -0.960 117.697 118.700 -0.072 0.000 2.459 50 N HA -0.111 4.630 4.740 0.002 0.000 0.181 50 N C 0.939 176.402 175.510 -0.078 0.000 1.046 50 N CA 0.895 53.907 53.050 -0.063 0.000 0.904 50 N CB -0.538 37.915 38.487 -0.055 0.000 0.964 50 N HN -0.026 nan 8.380 nan 0.000 0.444 51 D N -0.913 119.417 120.400 -0.115 0.000 2.363 51 D HA -0.009 4.632 4.640 0.002 0.000 0.220 51 D C 1.736 177.954 176.300 -0.137 0.000 0.994 51 D CA 0.191 54.099 54.000 -0.153 0.000 0.890 51 D CB 0.179 40.831 40.800 -0.245 0.000 0.906 51 D HN 0.094 nan 8.370 nan 0.000 0.530 52 V N 1.435 121.292 119.914 -0.095 0.000 2.343 52 V HA -0.250 3.871 4.120 0.002 0.000 0.247 52 V C 2.556 178.658 176.094 0.013 0.000 1.051 52 V CA 1.956 64.234 62.300 -0.036 0.000 1.036 52 V CB -0.765 31.047 31.823 -0.018 0.000 0.654 52 V HN 0.280 nan 8.190 nan 0.000 0.451 53 S N -0.024 115.670 115.700 -0.009 0.000 2.440 53 S HA -0.133 4.338 4.470 0.002 0.000 0.238 53 S C 1.854 176.458 174.600 0.006 0.000 1.010 53 S CA 1.497 59.696 58.200 -0.001 0.000 0.972 53 S CB -0.690 62.504 63.200 -0.011 0.000 0.774 53 S HN 0.589 nan 8.310 nan 0.000 0.501 54 I N -0.420 120.150 120.570 0.002 0.000 2.315 54 I HA -0.043 4.128 4.170 0.002 0.000 0.248 54 I C 2.268 178.438 176.117 0.089 0.000 1.117 54 I CA 1.342 62.652 61.300 0.016 0.000 1.404 54 I CB -0.269 37.713 38.000 -0.030 0.000 1.071 54 I HN 0.287 nan 8.210 nan 0.000 0.419 55 F N 0.738 120.635 119.950 -0.089 0.000 2.374 55 F HA 0.242 4.770 4.527 0.002 0.000 0.291 55 F C 1.013 176.787 175.800 -0.044 0.000 1.084 55 F CA 0.474 58.429 58.000 -0.075 0.000 1.413 55 F CB 0.548 39.490 39.000 -0.096 0.000 1.099 55 F HN -0.282 nan 8.300 nan 0.000 0.534 56 I N 1.321 121.873 120.570 -0.030 0.000 2.530 56 I HA 0.312 4.483 4.170 0.002 0.000 0.297 56 I C -0.936 175.161 176.117 -0.034 0.000 1.011 56 I CA -0.638 60.610 61.300 -0.086 0.000 1.107 56 I CB 1.538 39.533 38.000 -0.008 0.000 1.285 56 I HN 0.038 nan 8.210 nan 0.000 0.436 57 E N 4.802 124.983 120.200 -0.033 0.000 2.302 57 E HA 0.282 4.633 4.350 0.002 0.000 0.263 57 E C -1.516 175.087 176.600 0.005 0.000 0.897 57 E CA -0.498 55.899 56.400 -0.005 0.000 0.809 57 E CB 1.562 31.262 29.700 0.001 0.000 1.270 57 E HN 0.522 nan 8.360 nan 0.000 0.410 58 D N 2.427 122.833 120.400 0.010 0.000 2.798 58 D HA -0.154 4.488 4.640 0.002 0.000 0.237 58 D C -0.433 175.880 176.300 0.022 0.000 1.092 58 D CA 1.205 55.215 54.000 0.016 0.000 0.727 58 D CB -1.540 39.270 40.800 0.017 0.000 1.087 58 D HN 0.874 nan 8.370 nan 0.000 0.437 59 D N -0.834 119.580 120.400 0.023 0.000 2.697 59 D HA -0.213 4.428 4.640 0.002 0.000 0.235 59 D C -0.870 175.458 176.300 0.046 0.000 1.167 59 D CA 1.739 55.760 54.000 0.035 0.000 0.656 59 D CB -0.587 40.234 40.800 0.036 0.000 1.025 59 D HN 0.505 nan 8.370 nan 0.000 0.419 60 S N -0.583 115.136 115.700 0.033 0.000 2.578 60 S HA 0.460 4.932 4.470 0.002 0.000 0.272 60 S C -0.926 173.668 174.600 -0.010 0.000 1.145 60 S CA -1.155 57.085 58.200 0.066 0.000 0.835 60 S CB 0.672 63.921 63.200 0.082 0.000 1.104 60 S HN 0.150 nan 8.310 nan 0.000 0.458 61 I N 3.155 123.730 120.570 0.010 0.000 2.618 61 I HA 0.212 4.383 4.170 0.002 0.000 0.284 61 I C 1.293 177.362 176.117 -0.080 0.000 1.146 61 I CA 0.228 61.405 61.300 -0.205 0.000 1.425 61 I CB 0.058 37.918 38.000 -0.233 0.000 1.383 61 I HN 0.742 nan 8.210 nan 0.000 0.562 62 R N 7.655 128.079 120.500 -0.128 0.000 2.502 62 R HA 0.098 4.439 4.340 0.002 0.000 0.292 62 R C -2.224 174.081 176.300 0.009 0.000 0.998 62 R CA -1.021 55.058 56.100 -0.035 0.000 1.056 62 R CB 0.201 30.484 30.300 -0.028 0.000 0.939 62 R HN 0.315 nan 8.270 nan 0.000 0.411 63 P HA -0.032 nan 4.420 nan 0.000 0.265 63 P C 0.263 177.595 177.300 0.053 0.000 1.187 63 P CA 1.170 64.306 63.100 0.059 0.000 0.766 63 P CB 0.814 32.550 31.700 0.060 0.000 0.820 64 G N 2.302 111.139 108.800 0.062 0.000 2.307 64 G HA2 -0.190 3.772 3.960 0.002 0.000 0.210 64 G HA3 -0.190 3.772 3.960 0.002 0.000 0.210 64 G C 0.068 175.002 174.900 0.056 0.000 1.005 64 G CA -0.455 44.679 45.100 0.057 0.000 0.634 64 G HN 0.479 nan 8.290 nan 0.000 0.496 65 I N 3.245 123.848 120.570 0.055 0.000 2.352 65 I HA 0.338 4.509 4.170 0.002 0.000 0.290 65 I C 0.121 176.260 176.117 0.038 0.000 1.036 65 I CA -0.872 60.469 61.300 0.069 0.000 1.336 65 I CB 1.035 39.084 38.000 0.080 0.000 1.407 65 I HN -0.057 nan 8.210 nan 0.000 0.497 66 I N 6.014 126.601 120.570 0.028 0.000 2.371 66 I HA 0.179 4.350 4.170 0.002 0.000 0.290 66 I C 0.378 176.407 176.117 -0.146 0.000 1.028 66 I CA -0.101 61.182 61.300 -0.029 0.000 1.345 66 I CB 0.821 38.817 38.000 -0.006 0.000 1.407 66 I HN 0.474 nan 8.210 nan 0.000 0.501 67 T N 7.847 122.184 114.554 -0.361 0.000 2.756 67 T HA 0.613 4.964 4.350 0.002 0.000 0.290 67 T C 0.110 174.522 174.700 -0.480 0.000 0.985 67 T CA -0.469 61.207 62.100 -0.706 0.000 0.955 67 T CB 0.980 68.920 68.868 -1.547 0.000 0.930 67 T HN 0.246 nan 8.240 nan 0.000 0.451 68 L N 3.867 124.846 121.223 -0.406 0.000 2.334 68 L HA 0.633 4.974 4.340 0.002 0.000 0.276 68 L C -0.410 176.285 176.870 -0.292 0.000 1.014 68 L CA -1.090 53.602 54.840 -0.247 0.000 0.815 68 L CB 1.741 43.688 42.059 -0.187 0.000 1.268 68 L HN 0.515 nan 8.230 nan 0.000 0.428 69 I N 3.343 123.779 120.570 -0.224 0.000 2.330 69 I HA 0.240 4.411 4.170 0.002 0.000 0.289 69 I C -0.143 175.843 176.117 -0.218 0.000 1.001 69 I CA -0.500 60.627 61.300 -0.289 0.000 1.193 69 I CB 1.060 38.768 38.000 -0.486 0.000 1.345 69 I HN 0.636 nan 8.210 nan 0.000 0.461 70 N N 4.893 123.490 118.700 -0.171 0.000 2.699 70 N HA -0.256 4.485 4.740 0.002 0.000 0.256 70 N C 0.154 175.608 175.510 -0.094 0.000 0.993 70 N CA 1.300 54.285 53.050 -0.108 0.000 0.759 70 N CB -0.874 37.568 38.487 -0.074 0.000 0.906 70 N HN 0.838 nan 8.380 nan 0.000 0.541 71 D N -2.813 117.523 120.400 -0.106 0.000 3.090 71 D HA -0.152 4.489 4.640 0.002 0.000 0.215 71 D C -0.951 175.310 176.300 -0.066 0.000 1.140 71 D CA 1.876 55.828 54.000 -0.080 0.000 0.937 71 D CB -0.831 39.934 40.800 -0.058 0.000 1.108 71 D HN 0.526 nan 8.370 nan 0.000 0.420 72 T N 0.412 114.919 114.554 -0.078 0.000 2.863 72 T HA 0.242 4.593 4.350 0.002 0.000 0.285 72 T C -0.687 173.989 174.700 -0.041 0.000 1.009 72 T CA -0.789 61.279 62.100 -0.052 0.000 0.989 72 T CB 2.098 70.937 68.868 -0.049 0.000 1.004 72 T HN 0.018 nan 8.240 nan 0.000 0.455 73 D N 2.270 122.671 120.400 0.002 0.000 2.487 73 D HA -0.043 4.599 4.640 0.002 0.000 0.243 73 D C 1.048 177.439 176.300 0.152 0.000 1.154 73 D CA -0.331 53.709 54.000 0.067 0.000 0.876 73 D CB 0.562 41.409 40.800 0.077 0.000 1.161 73 D HN 0.668 nan 8.370 nan 0.000 0.478 74 W N 5.533 126.771 121.300 -0.102 0.000 2.421 74 W HA -0.070 4.591 4.660 0.000 0.000 0.270 74 W C 1.002 177.491 176.519 -0.050 0.000 1.233 74 W CA 0.377 57.658 57.345 -0.106 0.000 1.226 74 W CB -0.935 28.462 29.460 -0.104 0.000 1.121 74 W HN 0.479 nan 8.180 nan 0.000 0.579 75 E N 1.018 121.254 120.200 0.059 0.000 2.265 75 E HA -0.138 4.213 4.350 0.002 0.000 0.196 75 E C 1.949 178.510 176.600 -0.065 0.000 0.996 75 E CA 1.177 57.500 56.400 -0.129 0.000 0.832 75 E CB -0.469 29.215 29.700 -0.026 0.000 0.756 75 E HN 0.356 nan 8.360 nan 0.000 0.491 76 L N 0.932 122.153 121.223 -0.004 0.000 2.599 76 L HA 0.001 4.342 4.340 0.002 0.000 0.230 76 L C 1.141 178.011 176.870 0.001 0.000 1.141 76 L CA 0.373 55.211 54.840 -0.003 0.000 0.877 76 L CB 0.151 42.215 42.059 0.008 0.000 1.009 76 L HN -0.019 nan 8.230 nan 0.000 0.447 77 E N -0.562 119.634 120.200 -0.005 0.000 2.743 77 E HA 0.221 4.572 4.350 0.002 0.000 0.222 77 E C 1.182 177.835 176.600 0.088 0.000 0.959 77 E CA 0.659 57.091 56.400 0.054 0.000 1.198 77 E CB 1.271 30.957 29.700 -0.023 0.000 1.100 77 E HN 0.242 nan 8.360 nan 0.000 0.518 78 G N 1.952 110.733 108.800 -0.032 0.000 2.159 78 G HA2 -0.329 3.632 3.960 0.002 0.000 0.227 78 G HA3 -0.329 3.632 3.960 0.002 0.000 0.227 78 G C 0.416 175.192 174.900 -0.207 0.000 0.986 78 G CA 0.491 45.547 45.100 -0.074 0.000 0.651 78 G HN 0.238 nan 8.290 nan 0.000 0.523 79 E N -0.874 119.088 120.200 -0.396 0.000 3.287 79 E HA -0.365 3.986 4.350 0.002 0.000 0.405 79 E C 1.521 177.945 176.600 -0.293 0.000 1.541 79 E CA 1.905 57.723 56.400 -0.970 0.000 1.405 79 E CB -1.045 27.653 29.700 -1.670 0.000 1.576 79 E HN 0.433 nan 8.360 nan 0.000 0.474 80 K N 0.639 120.871 120.400 -0.281 0.000 2.362 80 K HA -0.108 4.213 4.320 0.002 0.000 0.200 80 K C 1.120 177.781 176.600 0.101 0.000 1.046 80 K CA 1.176 57.525 56.287 0.103 0.000 0.952 80 K CB -0.037 32.516 32.500 0.088 0.000 0.753 80 K HN 0.259 nan 8.250 nan 0.000 0.466 81 D N -0.265 120.152 120.400 0.029 0.000 2.349 81 D HA -0.078 4.563 4.640 0.002 0.000 0.215 81 D C 0.105 176.449 176.300 0.073 0.000 1.016 81 D CA 0.174 54.195 54.000 0.035 0.000 0.870 81 D CB -0.066 40.727 40.800 -0.011 0.000 0.917 81 D HN 0.119 nan 8.370 nan 0.000 0.524 82 Y N 1.587 121.898 120.300 0.018 0.000 2.610 82 Y HA 0.079 4.631 4.550 0.003 0.000 0.332 82 Y C 0.152 176.078 175.900 0.044 0.000 1.201 82 Y CA 0.019 58.140 58.100 0.035 0.000 1.465 82 Y CB 0.278 38.780 38.460 0.069 0.000 1.283 82 Y HN -0.206 nan 8.280 nan 0.000 0.563 83 I N 7.679 127.814 120.570 -0.726 0.000 2.315 83 I HA 0.156 4.327 4.170 0.002 0.000 0.291 83 I C -0.553 175.159 176.117 -0.676 0.000 1.006 83 I CA -0.372 60.630 61.300 -0.496 0.000 1.265 83 I CB 0.759 38.564 38.000 -0.324 0.000 1.387 83 I HN 0.465 nan 8.210 nan 0.000 0.475 84 L N 7.038 128.137 121.223 -0.206 0.000 2.416 84 L HA 0.269 4.610 4.340 0.002 0.000 0.272 84 L C 0.192 177.041 176.870 -0.035 0.000 1.161 84 L CA -0.009 54.829 54.840 -0.004 0.000 0.845 84 L CB 0.222 42.327 42.059 0.077 0.000 1.119 84 L HN 0.605 nan 8.230 nan 0.000 0.464 85 E N 1.489 121.709 120.200 0.033 0.000 2.263 85 E HA 0.251 4.602 4.350 0.002 0.000 0.264 85 E C -1.218 175.402 176.600 0.034 0.000 0.923 85 E CA -1.032 55.379 56.400 0.018 0.000 0.802 85 E CB 1.670 31.386 29.700 0.026 0.000 1.228 85 E HN 0.450 nan 8.360 nan 0.000 0.417 86 D N 0.448 120.859 120.400 0.017 0.000 2.525 86 D HA 0.052 4.694 4.640 0.002 0.000 0.235 86 D C 1.020 177.332 176.300 0.020 0.000 1.137 86 D CA 1.694 55.703 54.000 0.015 0.000 0.868 86 D CB 1.006 41.810 40.800 0.007 0.000 1.180 86 D HN 0.810 nan 8.370 nan 0.000 0.465 87 G N 2.755 111.565 108.800 0.016 0.000 2.199 87 G HA2 -0.240 3.721 3.960 0.002 0.000 0.254 87 G HA3 -0.240 3.721 3.960 0.002 0.000 0.254 87 G C 0.204 175.112 174.900 0.012 0.000 0.982 87 G CA -0.058 45.048 45.100 0.011 0.000 0.632 87 G HN 0.524 nan 8.290 nan 0.000 0.529 88 D N 0.338 120.757 120.400 0.032 0.000 2.423 88 D HA 0.455 5.096 4.640 0.002 0.000 0.238 88 D C 0.916 177.210 176.300 -0.011 0.000 1.142 88 D CA 0.447 54.467 54.000 0.033 0.000 0.884 88 D CB 0.665 41.527 40.800 0.104 0.000 1.199 88 D HN 0.382 nan 8.370 nan 0.000 0.438 89 I N 2.649 123.189 120.570 -0.050 0.000 2.389 89 I HA 0.253 4.424 4.170 0.002 0.000 0.288 89 I C -0.405 175.615 176.117 -0.160 0.000 0.999 89 I CA -0.750 60.493 61.300 -0.096 0.000 1.129 89 I CB 1.471 39.414 38.000 -0.096 0.000 1.288 89 I HN 0.007 nan 8.210 nan 0.000 0.444 90 I N 5.300 125.745 120.570 -0.209 0.000 2.362 90 I HA 0.318 4.489 4.170 0.002 0.000 0.289 90 I C 0.215 176.015 176.117 -0.528 0.000 0.994 90 I CA -0.293 60.783 61.300 -0.373 0.000 1.158 90 I CB 1.547 39.353 38.000 -0.323 0.000 1.315 90 I HN 0.565 nan 8.210 nan 0.000 0.451 91 S N 5.856 121.196 115.700 -0.599 0.000 2.482 91 S HA 0.780 5.251 4.470 0.002 0.000 0.303 91 S C -1.000 173.211 174.600 -0.648 0.000 1.091 91 S CA -0.598 57.313 58.200 -0.481 0.000 1.057 91 S CB 1.500 64.544 63.200 -0.259 0.000 1.031 91 S HN 0.268 nan 8.310 nan 0.000 0.485 92 F N 0.978 120.875 119.950 -0.088 0.000 2.477 92 F HA 0.501 5.030 4.527 0.002 0.000 0.335 92 F C 0.329 176.178 175.800 0.081 0.000 1.130 92 F CA -0.506 57.506 58.000 0.020 0.000 0.948 92 F CB 2.382 41.539 39.000 0.260 0.000 1.154 92 F HN 0.533 nan 8.300 nan 0.000 0.439 93 T N 1.918 116.579 114.554 0.178 0.000 2.815 93 T HA 0.302 4.653 4.350 0.002 0.000 0.289 93 T C -0.219 174.556 174.700 0.125 0.000 1.000 93 T CA -0.757 61.421 62.100 0.130 0.000 0.958 93 T CB 1.127 70.026 68.868 0.053 0.000 0.944 93 T HN 0.417 nan 8.240 nan 0.000 0.442 94 S N 3.340 119.120 115.700 0.134 0.000 2.531 94 S HA 0.491 4.962 4.470 0.002 0.000 0.279 94 S C 0.821 175.454 174.600 0.055 0.000 1.305 94 S CA -0.609 57.648 58.200 0.096 0.000 1.058 94 S CB 0.376 63.630 63.200 0.090 0.000 0.899 94 S HN 0.889 nan 8.310 nan 0.000 0.493 95 T N 0.367 114.943 114.554 0.036 0.000 2.887 95 T HA 0.539 4.890 4.350 0.002 0.000 0.292 95 T C 0.628 175.310 174.700 -0.030 0.000 1.087 95 T CA -0.913 61.193 62.100 0.010 0.000 1.009 95 T CB 0.911 69.794 68.868 0.026 0.000 1.203 95 T HN 0.232 nan 8.240 nan 0.000 0.518 96 L N 0.149 121.315 121.223 -0.094 0.000 2.068 96 L HA 0.304 4.645 4.340 0.002 0.000 0.204 96 L C 1.301 177.975 176.870 -0.325 0.000 1.076 96 L CA 1.798 56.472 54.840 -0.276 0.000 0.753 96 L CB -0.714 41.098 42.059 -0.412 0.000 0.910 96 L HN 0.847 nan 8.230 nan 0.000 0.439 97 H N -1.913 117.172 119.070 0.025 0.000 3.052 97 H HA 0.394 4.951 4.556 0.001 0.000 0.257 97 H C 1.477 176.821 175.328 0.026 0.000 1.193 97 H CA 0.391 56.453 56.048 0.023 0.000 1.072 97 H CB 0.092 29.866 29.762 0.020 0.000 1.685 97 H HN 0.273 nan 8.280 nan 0.000 0.630 98 G N 0.462 109.336 108.800 0.123 0.000 2.990 98 G HA2 0.354 4.315 3.960 0.002 0.000 0.206 98 G HA3 0.354 4.315 3.960 0.002 0.000 0.206 98 G C 0.646 175.597 174.900 0.086 0.000 1.169 98 G CA 0.587 45.741 45.100 0.090 0.000 0.819 98 G HN 0.561 nan 8.290 nan 0.000 0.517 99 G N 0.000 108.857 108.800 0.095 0.000 5.446 99 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 99 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 99 G CA 0.000 45.150 45.100 0.083 0.000 0.502 99 G HN 0.000 nan 8.290 nan 0.000 0.925