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 3bpd_1_L DATA FIRST_RESID 0 DATA SEQUENCE SLKGLRRLVL DVLKPHEPKT IVFALKLSEL ENVDGVNIHL SEIDQATENI DATA SEQUENCE KITILGNNLD YEQIKGVIED XGGVIHSVDE VVAGKIIVES V 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.604 174.600 0.007 0.000 1.055 0 S CA 0.000 58.203 58.200 0.006 0.000 1.107 0 S CB 0.000 63.203 63.200 0.005 0.000 0.593 1 L N 5.809 127.036 121.223 0.006 0.000 2.515 1 L HA 0.401 4.741 4.340 0.000 0.000 0.281 1 L C 0.514 177.389 176.870 0.007 0.000 1.131 1 L CA 0.190 55.034 54.840 0.007 0.000 0.905 1 L CB -0.416 41.647 42.059 0.007 0.000 1.246 1 L HN 0.714 nan 8.230 nan 0.000 0.463 2 K N 1.740 122.145 120.400 0.009 0.000 2.305 2 K HA 0.832 5.152 4.320 0.000 0.000 0.268 2 K C 0.263 176.870 176.600 0.011 0.000 1.034 2 K CA -0.415 55.878 56.287 0.009 0.000 0.879 2 K CB 0.953 33.457 32.500 0.008 0.000 1.506 2 K HN 0.385 nan 8.250 nan 0.000 0.425 3 G N 0.370 109.177 108.800 0.011 0.000 2.598 3 G HA2 -0.258 3.702 3.960 0.000 0.000 0.269 3 G HA3 -0.258 3.702 3.960 0.000 0.000 0.269 3 G C -0.501 174.409 174.900 0.016 0.000 1.289 3 G CA -0.024 45.084 45.100 0.013 0.000 0.926 3 G HN 0.547 nan 8.290 nan 0.000 0.567 4 L N 1.142 122.379 121.223 0.023 0.000 2.513 4 L HA 0.190 4.530 4.340 0.000 0.000 0.272 4 L C 1.847 178.735 176.870 0.030 0.000 1.187 4 L CA -0.183 54.675 54.840 0.029 0.000 0.895 4 L CB 0.503 42.591 42.059 0.048 0.000 1.147 4 L HN 0.570 nan 8.230 nan 0.000 0.483 5 R N 2.422 122.938 120.500 0.026 0.000 2.194 5 R HA 0.262 4.602 4.340 0.000 0.000 0.194 5 R C 0.487 176.803 176.300 0.027 0.000 0.985 5 R CA 0.353 56.467 56.100 0.024 0.000 1.104 5 R CB 0.294 30.604 30.300 0.017 0.000 1.092 5 R HN 0.541 nan 8.270 nan 0.000 0.555 6 R N 0.177 120.695 120.500 0.030 0.000 2.651 6 R HA 0.553 4.893 4.340 0.000 0.000 0.278 6 R C -1.521 174.805 176.300 0.043 0.000 1.010 6 R CA -0.466 55.653 56.100 0.033 0.000 0.896 6 R CB 1.500 31.813 30.300 0.023 0.000 1.211 6 R HN -0.072 nan 8.270 nan 0.000 0.456 7 L N 3.097 124.351 121.223 0.053 0.000 2.422 7 L HA 0.607 4.947 4.340 0.000 0.000 0.264 7 L C -1.119 175.787 176.870 0.059 0.000 0.984 7 L CA -1.163 53.720 54.840 0.070 0.000 0.819 7 L CB 2.593 44.721 42.059 0.114 0.000 1.330 7 L HN 0.312 nan 8.230 nan 0.000 0.410 8 V N 4.044 123.993 119.914 0.059 0.000 2.407 8 V HA 0.484 4.604 4.120 0.000 0.000 0.291 8 V C -0.391 175.741 176.094 0.063 0.000 1.018 8 V CA -0.348 61.980 62.300 0.047 0.000 0.842 8 V CB 1.890 33.729 31.823 0.027 0.000 0.996 8 V HN 0.470 nan 8.190 nan 0.000 0.426 9 L N 3.756 125.016 121.223 0.062 0.000 2.341 9 L HA 0.594 4.934 4.340 0.000 0.000 0.278 9 L C -0.562 176.336 176.870 0.047 0.000 1.005 9 L CA -0.634 54.249 54.840 0.072 0.000 0.818 9 L CB 2.089 44.195 42.059 0.078 0.000 1.259 9 L HN 0.541 nan 8.230 nan 0.000 0.418 10 D N 3.136 123.569 120.400 0.055 0.000 2.380 10 D HA 0.380 5.020 4.640 0.000 0.000 0.230 10 D C -0.944 175.357 176.300 0.000 0.000 1.154 10 D CA -0.092 53.929 54.000 0.035 0.000 0.859 10 D CB 1.270 42.110 40.800 0.066 0.000 1.045 10 D HN 0.077 nan 8.370 nan 0.000 0.495 11 V N 4.242 124.116 119.914 -0.065 0.000 2.628 11 V HA 0.453 4.573 4.120 0.000 0.000 0.306 11 V C -0.401 175.543 176.094 -0.251 0.000 1.045 11 V CA -1.035 61.179 62.300 -0.143 0.000 0.905 11 V CB 1.774 33.542 31.823 -0.091 0.000 0.997 11 V HN 0.529 nan 8.190 nan 0.000 0.436 12 L N 5.776 126.767 121.223 -0.386 0.000 2.313 12 L HA 0.773 5.113 4.340 0.000 0.000 0.283 12 L C -0.437 176.316 176.870 -0.194 0.000 1.013 12 L CA 0.058 54.684 54.840 -0.356 0.000 0.816 12 L CB 1.149 42.844 42.059 -0.606 0.000 1.236 12 L HN 0.833 nan 8.230 nan 0.000 0.419 13 K N 3.955 124.270 120.400 -0.142 0.000 2.522 13 K HA 0.785 5.105 4.320 0.000 0.000 0.275 13 K C -3.075 173.502 176.600 -0.039 0.000 1.006 13 K CA -1.967 54.275 56.287 -0.074 0.000 0.890 13 K CB 1.601 33.999 32.500 -0.169 0.000 1.475 13 K HN 0.230 nan 8.250 nan 0.000 0.441 14 P HA 0.151 nan 4.420 nan 0.000 0.275 14 P C -0.147 177.184 177.300 0.052 0.000 1.266 14 P CA -0.325 62.759 63.100 -0.027 0.000 0.793 14 P CB 0.264 31.966 31.700 0.004 0.000 1.074 15 H N -1.477 117.590 119.070 -0.004 0.000 2.423 15 H HA -0.012 4.544 4.556 0.000 0.000 0.297 15 H C 0.268 175.605 175.328 0.015 0.000 1.075 15 H CA 0.637 56.678 56.048 -0.012 0.000 1.342 15 H CB 0.353 30.110 29.762 -0.008 0.000 1.395 15 H HN 0.347 nan 8.280 nan 0.000 0.530 16 E N 1.007 121.305 120.200 0.163 0.000 2.212 16 E HA 0.270 4.620 4.350 0.000 0.000 0.268 16 E C -2.447 174.254 176.600 0.169 0.000 0.902 16 E CA -2.192 54.291 56.400 0.139 0.000 0.779 16 E CB 1.829 31.587 29.700 0.097 0.000 1.172 16 E HN 0.106 nan 8.360 nan 0.000 0.409 17 P HA 0.126 nan 4.420 nan 0.000 0.274 17 P C -0.214 177.245 177.300 0.265 0.000 1.231 17 P CA -0.329 62.897 63.100 0.211 0.000 0.790 17 P CB 0.749 32.539 31.700 0.151 0.000 0.951 18 K N 0.085 120.581 120.400 0.159 0.000 2.402 18 K HA 0.005 4.325 4.320 0.000 0.000 0.265 18 K C 1.510 178.193 176.600 0.139 0.000 0.978 18 K CA 0.763 57.111 56.287 0.102 0.000 0.913 18 K CB -0.108 32.428 32.500 0.060 0.000 0.954 18 K HN 0.542 nan 8.250 nan 0.000 0.511 19 T N -1.791 112.776 114.554 0.021 0.000 2.951 19 T HA -0.110 4.240 4.350 0.000 0.000 0.268 19 T C 1.902 176.651 174.700 0.082 0.000 1.073 19 T CA 1.251 63.344 62.100 -0.013 0.000 1.134 19 T CB -0.560 68.250 68.868 -0.097 0.000 0.884 19 T HN 0.695 nan 8.240 nan 0.000 0.479 20 I N 0.187 120.793 120.570 0.061 0.000 2.454 20 I HA -0.061 4.109 4.170 0.000 0.000 0.254 20 I C 2.192 178.363 176.117 0.090 0.000 1.156 20 I CA 0.811 62.146 61.300 0.059 0.000 1.433 20 I CB -0.843 37.177 38.000 0.034 0.000 1.082 20 I HN 0.058 nan 8.210 nan 0.000 0.432 21 V N 0.946 120.940 119.914 0.133 0.000 2.379 21 V HA -0.192 3.928 4.120 0.000 0.000 0.245 21 V C 2.382 178.559 176.094 0.138 0.000 1.044 21 V CA 1.819 64.188 62.300 0.116 0.000 1.036 21 V CB -0.902 30.985 31.823 0.105 0.000 0.664 21 V HN 0.302 nan 8.190 nan 0.000 0.453 22 F N 1.001 120.945 119.950 -0.010 0.000 2.216 22 F HA -0.087 4.440 4.527 0.000 0.000 0.300 22 F C 2.394 178.187 175.800 -0.011 0.000 1.085 22 F CA 1.287 59.279 58.000 -0.013 0.000 1.326 22 F CB -0.817 38.175 39.000 -0.014 0.000 1.027 22 F HN 0.093 nan 8.300 nan 0.000 0.497 23 A N -0.240 122.697 122.820 0.194 0.000 1.929 23 A HA -0.050 4.270 4.320 0.000 0.000 0.216 23 A C 2.238 179.859 177.584 0.063 0.000 1.176 23 A CA 1.006 53.105 52.037 0.104 0.000 0.628 23 A CB -0.915 18.128 19.000 0.072 0.000 0.816 23 A HN 0.346 nan 8.150 nan 0.000 0.444 24 L N -0.476 120.779 121.223 0.053 0.000 1.994 24 L HA -0.193 4.147 4.340 0.000 0.000 0.208 24 L C 2.533 179.409 176.870 0.009 0.000 1.071 24 L CA 1.349 56.205 54.840 0.025 0.000 0.745 24 L CB -0.359 41.712 42.059 0.019 0.000 0.892 24 L HN 0.207 nan 8.230 nan 0.000 0.431 25 K N 0.177 120.573 120.400 -0.006 0.000 2.057 25 K HA -0.103 4.217 4.320 0.000 0.000 0.207 25 K C 2.075 178.661 176.600 -0.023 0.000 1.049 25 K CA 1.307 57.574 56.287 -0.034 0.000 0.931 25 K CB -0.563 31.884 32.500 -0.087 0.000 0.714 25 K HN 0.311 nan 8.250 nan 0.000 0.440 26 L N 1.457 122.679 121.223 -0.001 0.000 2.109 26 L HA -0.129 4.211 4.340 0.000 0.000 0.207 26 L C 2.494 179.369 176.870 0.009 0.000 1.086 26 L CA 1.353 56.196 54.840 0.006 0.000 0.760 26 L CB -0.590 41.489 42.059 0.033 0.000 0.910 26 L HN 0.212 nan 8.230 nan 0.000 0.437 27 S N -0.765 114.944 115.700 0.015 0.000 2.447 27 S HA -0.172 4.298 4.470 0.000 0.000 0.233 27 S C 1.506 176.109 174.600 0.006 0.000 1.006 27 S CA 0.859 59.067 58.200 0.013 0.000 0.957 27 S CB -0.276 62.934 63.200 0.017 0.000 0.773 27 S HN 0.479 nan 8.310 nan 0.000 0.507 28 E N 0.484 120.684 120.200 -0.000 0.000 2.489 28 E HA 0.272 4.622 4.350 0.000 0.000 0.193 28 E C -0.249 176.347 176.600 -0.007 0.000 1.057 28 E CA -0.235 56.162 56.400 -0.005 0.000 0.866 28 E CB 0.017 29.712 29.700 -0.009 0.000 0.916 28 E HN 0.556 nan 8.360 nan 0.000 0.500 29 L N 1.949 123.168 121.223 -0.006 0.000 2.397 29 L HA 0.111 4.451 4.340 0.000 0.000 0.271 29 L C 0.511 177.380 176.870 -0.001 0.000 1.148 29 L CA -0.155 54.681 54.840 -0.007 0.000 0.825 29 L CB 0.712 42.766 42.059 -0.008 0.000 1.117 29 L HN 0.013 nan 8.230 nan 0.000 0.456 30 E N 3.391 123.591 120.200 -0.001 0.000 2.384 30 E HA 0.031 4.381 4.350 0.000 0.000 0.266 30 E C 0.007 176.610 176.600 0.006 0.000 1.012 30 E CA 0.005 56.406 56.400 0.002 0.000 0.901 30 E CB 0.364 30.065 29.700 0.001 0.000 0.967 30 E HN 0.568 nan 8.360 nan 0.000 0.435 31 N N -0.145 118.560 118.700 0.007 0.000 2.949 31 N HA -0.149 4.591 4.740 0.000 0.000 0.180 31 N C -0.829 174.689 175.510 0.013 0.000 1.101 31 N CA 0.584 53.641 53.050 0.011 0.000 1.016 31 N CB -0.734 37.761 38.487 0.014 0.000 0.978 31 N HN 0.213 nan 8.380 nan 0.000 0.558 32 V N 2.492 122.413 119.914 0.011 0.000 2.461 32 V HA 0.181 4.301 4.120 0.000 0.000 0.275 32 V C 1.010 177.112 176.094 0.013 0.000 1.047 32 V CA 0.067 62.376 62.300 0.014 0.000 0.955 32 V CB 1.639 33.470 31.823 0.013 0.000 0.988 32 V HN 0.046 nan 8.190 nan 0.000 0.471 33 D N 2.883 123.291 120.400 0.014 0.000 2.301 33 D HA 0.264 4.904 4.640 0.000 0.000 0.206 33 D C 0.818 177.126 176.300 0.013 0.000 0.979 33 D CA 1.296 55.303 54.000 0.012 0.000 0.874 33 D CB 0.859 41.666 40.800 0.012 0.000 0.968 33 D HN 0.753 nan 8.370 nan 0.000 0.510 34 G N -1.036 107.774 108.800 0.016 0.000 2.523 34 G HA2 0.477 4.438 3.960 0.000 0.000 0.291 34 G HA3 0.477 4.438 3.960 0.000 0.000 0.291 34 G C -1.920 172.993 174.900 0.022 0.000 1.450 34 G CA -0.504 44.607 45.100 0.018 0.000 0.790 34 G HN -0.082 nan 8.290 nan 0.000 0.496 35 V N 1.142 121.072 119.914 0.025 0.000 2.733 35 V HA 0.550 4.670 4.120 0.000 0.000 0.306 35 V C -1.003 175.111 176.094 0.033 0.000 1.084 35 V CA -1.151 61.168 62.300 0.032 0.000 0.905 35 V CB 2.008 33.854 31.823 0.038 0.000 1.010 35 V HN 0.808 nan 8.190 nan 0.000 0.424 36 N N 4.816 123.537 118.700 0.035 0.000 2.407 36 N HA 0.560 5.300 4.740 0.000 0.000 0.277 36 N C -1.381 174.157 175.510 0.048 0.000 0.995 36 N CA -0.347 52.727 53.050 0.040 0.000 0.903 36 N CB 1.635 40.144 38.487 0.036 0.000 1.218 36 N HN 0.688 nan 8.380 nan 0.000 0.487 37 I N 3.388 123.987 120.570 0.047 0.000 2.382 37 I HA 0.184 4.354 4.170 0.000 0.000 0.286 37 I C -0.104 176.047 176.117 0.057 0.000 1.002 37 I CA -0.748 60.575 61.300 0.039 0.000 1.135 37 I CB 1.415 39.417 38.000 0.004 0.000 1.288 37 I HN 0.404 nan 8.210 nan 0.000 0.448 38 H N 6.958 126.009 119.070 -0.032 0.000 2.459 38 H HA 0.321 4.878 4.556 0.000 0.000 0.332 38 H C -1.256 174.045 175.328 -0.045 0.000 1.094 38 H CA -0.950 55.080 56.048 -0.031 0.000 1.224 38 H CB 2.290 32.040 29.762 -0.021 0.000 1.449 38 H HN 0.388 nan 8.280 nan 0.000 0.484 39 L N 4.840 125.794 121.223 -0.448 0.000 2.342 39 L HA 0.118 4.458 4.340 0.000 0.000 0.285 39 L C 0.684 177.403 176.870 -0.251 0.000 1.095 39 L CA 0.465 55.132 54.840 -0.289 0.000 0.843 39 L CB 0.660 42.566 42.059 -0.255 0.000 1.201 39 L HN 0.586 nan 8.230 nan 0.000 0.445 40 S N 3.270 118.939 115.700 -0.052 0.000 2.348 40 S HA 0.063 4.534 4.470 0.000 0.000 0.219 40 S C 0.423 175.018 174.600 -0.009 0.000 1.033 40 S CA 0.776 58.996 58.200 0.033 0.000 0.974 40 S CB -0.002 63.233 63.200 0.059 0.000 0.868 40 S HN 0.777 nan 8.310 nan 0.000 0.459 41 E N -0.623 119.560 120.200 -0.028 0.000 2.380 41 E HA 0.398 4.748 4.350 0.000 0.000 0.281 41 E C -1.911 174.672 176.600 -0.027 0.000 0.999 41 E CA -0.450 55.937 56.400 -0.023 0.000 0.800 41 E CB 1.114 30.813 29.700 -0.001 0.000 1.228 41 E HN 0.099 nan 8.360 nan 0.000 0.436 42 I N 2.866 123.420 120.570 -0.026 0.000 2.441 42 I HA 0.390 4.560 4.170 0.000 0.000 0.295 42 I C -0.592 175.541 176.117 0.025 0.000 0.994 42 I CA -0.509 60.781 61.300 -0.017 0.000 1.144 42 I CB 1.692 39.648 38.000 -0.073 0.000 1.314 42 I HN 0.568 nan 8.210 nan 0.000 0.445 43 D N 2.446 122.902 120.400 0.093 0.000 2.727 43 D HA 0.263 4.903 4.640 0.000 0.000 0.264 43 D C 0.496 176.910 176.300 0.190 0.000 1.101 43 D CA -0.594 53.465 54.000 0.097 0.000 1.122 43 D CB 0.951 41.789 40.800 0.064 0.000 1.390 43 D HN 0.414 nan 8.370 nan 0.000 0.606 44 Q N -0.092 119.777 119.800 0.115 0.000 2.045 44 Q HA -0.178 4.162 4.340 0.000 0.000 0.206 44 Q C 1.125 177.182 176.000 0.094 0.000 0.991 44 Q CA 1.928 57.802 55.803 0.118 0.000 0.851 44 Q CB -0.127 28.638 28.738 0.046 0.000 0.911 44 Q HN 0.442 nan 8.270 nan 0.000 0.418 45 A N -0.088 122.654 122.820 -0.130 0.000 2.390 45 A HA 0.146 4.466 4.320 0.000 0.000 0.225 45 A C 0.831 177.954 177.584 -0.768 0.000 1.232 45 A CA 0.453 52.175 52.037 -0.525 0.000 0.964 45 A CB 0.552 19.406 19.000 -0.244 0.000 1.064 45 A HN 0.393 nan 8.150 nan 0.000 0.525 46 T N -2.878 111.516 114.554 -0.267 0.000 2.807 46 T HA 0.760 5.110 4.350 0.000 0.000 0.277 46 T C -0.792 173.996 174.700 0.147 0.000 1.006 46 T CA -0.670 61.383 62.100 -0.078 0.000 1.006 46 T CB 1.923 70.761 68.868 -0.049 0.000 1.274 46 T HN 0.161 nan 8.240 nan 0.000 0.569 47 E N -0.053 120.185 120.200 0.063 0.000 2.390 47 E HA 0.380 4.730 4.350 0.000 0.000 0.277 47 E C -1.352 175.215 176.600 -0.055 0.000 0.939 47 E CA -1.000 55.412 56.400 0.020 0.000 0.769 47 E CB 1.951 31.648 29.700 -0.005 0.000 1.251 47 E HN 0.537 nan 8.360 nan 0.000 0.450 48 N N 2.514 121.180 118.700 -0.057 0.000 2.407 48 N HA 0.446 5.186 4.740 0.000 0.000 0.277 48 N C -0.798 174.669 175.510 -0.072 0.000 0.995 48 N CA -0.269 52.738 53.050 -0.072 0.000 0.903 48 N CB 1.566 40.034 38.487 -0.032 0.000 1.218 48 N HN 0.445 nan 8.380 nan 0.000 0.487 49 I N -1.464 119.048 120.570 -0.098 0.000 2.846 49 I HA 0.590 4.760 4.170 0.000 0.000 0.307 49 I C -0.654 175.446 176.117 -0.029 0.000 1.053 49 I CA -0.888 60.367 61.300 -0.076 0.000 1.050 49 I CB 2.269 40.179 38.000 -0.150 0.000 1.239 49 I HN -0.117 nan 8.210 nan 0.000 0.439 50 K N 5.048 125.463 120.400 0.027 0.000 2.307 50 K HA 0.603 4.923 4.320 0.000 0.000 0.263 50 K C -1.128 175.493 176.600 0.035 0.000 0.973 50 K CA -0.448 55.863 56.287 0.039 0.000 0.846 50 K CB 2.341 34.877 32.500 0.060 0.000 1.100 50 K HN 0.633 nan 8.250 nan 0.000 0.438 51 I N 2.147 122.732 120.570 0.025 0.000 2.378 51 I HA 0.213 4.383 4.170 0.000 0.000 0.291 51 I C -0.108 176.032 176.117 0.038 0.000 0.992 51 I CA -0.525 60.794 61.300 0.032 0.000 1.154 51 I CB 1.949 39.970 38.000 0.035 0.000 1.315 51 I HN 0.318 nan 8.210 nan 0.000 0.448 52 T N 7.253 121.829 114.554 0.037 0.000 2.791 52 T HA 0.581 4.931 4.350 0.000 0.000 0.288 52 T C -0.185 174.536 174.700 0.034 0.000 0.999 52 T CA -0.305 61.815 62.100 0.032 0.000 0.952 52 T CB 0.776 69.657 68.868 0.022 0.000 0.938 52 T HN 0.265 nan 8.240 nan 0.000 0.444 53 I N 4.037 124.630 120.570 0.038 0.000 2.362 53 I HA 0.455 4.625 4.170 0.000 0.000 0.289 53 I C -0.725 175.412 176.117 0.033 0.000 0.994 53 I CA -1.026 60.295 61.300 0.036 0.000 1.158 53 I CB 1.598 39.622 38.000 0.040 0.000 1.315 53 I HN 0.319 nan 8.210 nan 0.000 0.451 54 L N 6.296 127.535 121.223 0.027 0.000 2.325 54 L HA 0.990 5.331 4.340 0.000 0.000 0.278 54 L C 0.055 176.938 176.870 0.022 0.000 1.023 54 L CA 0.366 55.220 54.840 0.023 0.000 0.811 54 L CB 1.545 43.615 42.059 0.018 0.000 1.249 54 L HN 0.776 nan 8.230 nan 0.000 0.431 55 G N 3.136 111.949 108.800 0.022 0.000 2.317 55 G HA2 0.102 4.062 3.960 0.000 0.000 0.293 55 G HA3 0.102 4.062 3.960 0.000 0.000 0.293 55 G C -2.042 172.870 174.900 0.020 0.000 1.287 55 G CA -0.820 44.292 45.100 0.020 0.000 0.850 55 G HN 0.741 nan 8.290 nan 0.000 0.515 56 N N 0.060 118.771 118.700 0.018 0.000 2.372 56 N HA 0.287 5.027 4.740 0.000 0.000 0.291 56 N C 0.196 175.718 175.510 0.020 0.000 1.024 56 N CA -0.361 52.699 53.050 0.017 0.000 0.873 56 N CB 1.396 39.891 38.487 0.013 0.000 1.206 56 N HN 0.636 nan 8.380 nan 0.000 0.486 57 N N 2.046 120.758 118.700 0.021 0.000 2.689 57 N HA -0.194 4.546 4.740 0.000 0.000 0.263 57 N C -0.782 174.747 175.510 0.031 0.000 0.987 57 N CA 0.420 53.484 53.050 0.024 0.000 0.782 57 N CB -0.924 37.575 38.487 0.019 0.000 0.903 57 N HN 0.498 nan 8.380 nan 0.000 0.547 58 L N -0.357 120.890 121.223 0.039 0.000 2.461 58 L HA 0.106 4.447 4.340 0.000 0.000 0.272 58 L C 0.894 177.802 176.870 0.063 0.000 1.197 58 L CA 0.121 54.989 54.840 0.047 0.000 0.836 58 L CB 0.305 42.398 42.059 0.057 0.000 1.105 58 L HN 0.282 nan 8.230 nan 0.000 0.477 59 D N 0.902 121.336 120.400 0.057 0.000 2.443 59 D HA 0.036 4.676 4.640 0.000 0.000 0.221 59 D C 0.503 176.856 176.300 0.089 0.000 1.097 59 D CA -0.363 53.679 54.000 0.070 0.000 0.865 59 D CB 0.693 41.516 40.800 0.039 0.000 1.034 59 D HN 0.420 nan 8.370 nan 0.000 0.511 60 Y N 4.092 124.399 120.300 0.012 0.000 2.081 60 Y HA -0.262 4.288 4.550 0.000 0.000 0.280 60 Y C 1.760 177.669 175.900 0.015 0.000 1.163 60 Y CA 1.816 59.925 58.100 0.015 0.000 1.135 60 Y CB 0.322 38.791 38.460 0.015 0.000 0.970 60 Y HN 0.394 nan 8.280 nan 0.000 0.498 61 E N 0.211 120.481 120.200 0.117 0.000 2.130 61 E HA -0.303 4.047 4.350 0.000 0.000 0.196 61 E C 2.149 178.714 176.600 -0.059 0.000 0.998 61 E CA 1.608 58.021 56.400 0.023 0.000 0.806 61 E CB -0.465 29.278 29.700 0.072 0.000 0.738 61 E HN 0.707 nan 8.360 nan 0.000 0.459 62 Q N 0.106 119.882 119.800 -0.039 0.000 2.083 62 Q HA -0.081 4.259 4.340 0.000 0.000 0.198 62 Q C 2.314 178.262 176.000 -0.087 0.000 0.969 62 Q CA 0.852 56.627 55.803 -0.047 0.000 0.838 62 Q CB 0.008 28.734 28.738 -0.020 0.000 0.900 62 Q HN 0.261 nan 8.270 nan 0.000 0.436 63 I N 0.756 121.253 120.570 -0.123 0.000 2.252 63 I HA -0.261 3.910 4.170 0.000 0.000 0.245 63 I C 2.571 178.562 176.117 -0.209 0.000 1.102 63 I CA 1.218 62.429 61.300 -0.147 0.000 1.385 63 I CB -0.293 37.618 38.000 -0.150 0.000 1.064 63 I HN 0.194 nan 8.210 nan 0.000 0.414 64 K N 1.328 121.512 120.400 -0.361 0.000 2.147 64 K HA -0.136 4.185 4.320 0.000 0.000 0.205 64 K C 2.083 178.590 176.600 -0.154 0.000 1.049 64 K CA 1.540 57.630 56.287 -0.327 0.000 0.936 64 K CB -0.291 31.932 32.500 -0.462 0.000 0.722 64 K HN 0.356 nan 8.250 nan 0.000 0.446 65 G N 0.546 109.269 108.800 -0.128 0.000 2.402 65 G HA2 -0.169 3.791 3.960 0.000 0.000 0.216 65 G HA3 -0.169 3.791 3.960 0.000 0.000 0.216 65 G C 1.454 176.302 174.900 -0.087 0.000 1.162 65 G CA 0.694 45.745 45.100 -0.082 0.000 0.777 65 G HN 0.188 nan 8.290 nan 0.000 0.539 66 V N 1.163 121.019 119.914 -0.097 0.000 2.407 66 V HA -0.119 4.001 4.120 0.000 0.000 0.248 66 V C 2.754 178.753 176.094 -0.159 0.000 1.055 66 V CA 1.281 63.510 62.300 -0.119 0.000 1.049 66 V CB -0.303 31.459 31.823 -0.103 0.000 0.662 66 V HN 0.392 nan 8.190 nan 0.000 0.455 67 I N -0.163 120.350 120.570 -0.095 0.000 2.202 67 I HA -0.214 3.956 4.170 0.000 0.000 0.242 67 I C 2.512 178.618 176.117 -0.019 0.000 1.091 67 I CA 1.614 62.904 61.300 -0.017 0.000 1.368 67 I CB -0.393 37.648 38.000 0.069 0.000 1.058 67 I HN 0.379 nan 8.210 nan 0.000 0.410 68 E N 0.476 120.657 120.200 -0.032 0.000 2.152 68 E HA -0.113 4.238 4.350 0.000 0.000 0.192 68 E C 0.479 177.052 176.600 -0.044 0.000 0.983 68 E CA 0.452 56.843 56.400 -0.015 0.000 0.818 68 E CB -0.006 29.688 29.700 -0.011 0.000 0.758 68 E HN 0.453 nan 8.360 nan 0.000 0.467 72 G N -0.474 108.456 108.800 0.217 0.000 2.462 72 G HA2 0.683 4.643 3.960 0.000 0.000 0.319 72 G HA3 0.683 4.643 3.960 0.000 0.000 0.319 72 G C -0.969 173.997 174.900 0.112 0.000 1.171 72 G CA -0.595 44.640 45.100 0.225 0.000 0.920 72 G HN 0.960 nan 8.290 nan 0.000 0.499 73 V N 1.556 121.503 119.914 0.055 0.000 2.709 73 V HA 0.536 4.656 4.120 0.000 0.000 0.308 73 V C -0.540 175.582 176.094 0.047 0.000 1.062 73 V CA -1.023 61.318 62.300 0.068 0.000 0.901 73 V CB 1.648 33.539 31.823 0.114 0.000 1.003 73 V HN 0.623 nan 8.190 nan 0.000 0.425 74 I N 6.869 127.497 120.570 0.096 0.000 2.363 74 I HA 0.293 4.463 4.170 0.000 0.000 0.292 74 I C 1.152 177.402 176.117 0.222 0.000 1.075 74 I CA 0.043 61.411 61.300 0.113 0.000 1.333 74 I CB 0.575 38.646 38.000 0.117 0.000 1.415 74 I HN 0.791 nan 8.210 nan 0.000 0.502 75 H N 3.555 122.655 119.070 0.050 0.000 2.482 75 H HA 0.052 4.608 4.556 0.000 0.000 0.286 75 H C 0.518 175.873 175.328 0.046 0.000 1.017 75 H CA 0.228 56.301 56.048 0.042 0.000 1.322 75 H CB 0.582 30.361 29.762 0.029 0.000 1.426 75 H HN 0.678 nan 8.280 nan 0.000 0.546 76 S N -0.346 115.463 115.700 0.181 0.000 2.558 76 S HA 0.244 4.714 4.470 0.000 0.000 0.277 76 S C -1.222 173.443 174.600 0.108 0.000 1.143 76 S CA -1.065 57.206 58.200 0.118 0.000 0.865 76 S CB 1.786 65.041 63.200 0.091 0.000 1.102 76 S HN -0.093 nan 8.310 nan 0.000 0.454 77 V N 3.149 123.116 119.914 0.088 0.000 2.318 77 V HA 0.323 4.443 4.120 0.000 0.000 0.271 77 V C -0.083 176.040 176.094 0.050 0.000 1.030 77 V CA -0.333 62.018 62.300 0.085 0.000 0.844 77 V CB 0.840 32.701 31.823 0.062 0.000 1.015 77 V HN 0.968 nan 8.190 nan 0.000 0.460 78 D N 2.676 123.106 120.400 0.049 0.000 2.249 78 D HA 0.060 4.700 4.640 0.000 0.000 0.205 78 D C 0.789 177.102 176.300 0.021 0.000 0.962 78 D CA 0.886 54.905 54.000 0.031 0.000 0.860 78 D CB 0.689 41.506 40.800 0.028 0.000 0.955 78 D HN 0.636 nan 8.370 nan 0.000 0.505 79 E N -0.129 120.087 120.200 0.026 0.000 2.352 79 E HA 0.415 4.765 4.350 0.000 0.000 0.280 79 E C -1.840 174.773 176.600 0.023 0.000 0.930 79 E CA -0.500 55.910 56.400 0.018 0.000 0.765 79 E CB 2.580 32.288 29.700 0.014 0.000 1.219 79 E HN -0.291 nan 8.360 nan 0.000 0.434 80 V N 2.999 122.920 119.914 0.012 0.000 2.686 80 V HA 0.445 4.565 4.120 0.000 0.000 0.306 80 V C -0.752 175.346 176.094 0.008 0.000 1.065 80 V CA -0.784 61.524 62.300 0.012 0.000 0.894 80 V CB 1.963 33.782 31.823 -0.006 0.000 1.004 80 V HN 0.470 nan 8.190 nan 0.000 0.424 81 V N 3.290 123.212 119.914 0.014 0.000 2.487 81 V HA 0.946 5.066 4.120 0.000 0.000 0.298 81 V C 0.103 176.203 176.094 0.011 0.000 1.028 81 V CA -0.302 62.004 62.300 0.010 0.000 0.860 81 V CB 1.709 33.539 31.823 0.011 0.000 0.991 81 V HN 1.090 nan 8.190 nan 0.000 0.427 82 A N 3.070 125.893 122.820 0.006 0.000 2.498 82 A HA 1.073 5.393 4.320 0.000 0.000 0.298 82 A C 0.131 177.718 177.584 0.005 0.000 1.075 82 A CA -0.011 52.029 52.037 0.006 0.000 0.714 82 A CB 1.973 20.974 19.000 0.002 0.000 1.299 82 A HN 2.129 nan 8.150 nan 0.000 0.407 83 G N 0.263 109.066 108.800 0.006 0.000 2.306 83 G HA2 0.011 3.971 3.960 0.000 0.000 0.262 83 G HA3 0.011 3.971 3.960 0.000 0.000 0.262 83 G C 0.051 174.954 174.900 0.006 0.000 1.263 83 G CA 0.067 45.170 45.100 0.005 0.000 1.088 83 G HN 0.778 nan 8.290 nan 0.000 0.489 84 K N -0.700 119.703 120.400 0.005 0.000 2.334 84 K HA 0.342 4.662 4.320 0.000 0.000 0.195 84 K C 0.541 177.144 176.600 0.005 0.000 1.045 84 K CA 0.521 56.811 56.287 0.005 0.000 1.004 84 K CB 0.561 33.063 32.500 0.004 0.000 0.837 84 K HN 0.288 nan 8.250 nan 0.000 0.510 85 I N 1.758 122.331 120.570 0.004 0.000 2.433 85 I HA 0.222 4.392 4.170 0.000 0.000 0.292 85 I C -0.239 175.880 176.117 0.004 0.000 1.001 85 I CA -1.555 59.747 61.300 0.004 0.000 1.119 85 I CB 1.393 39.395 38.000 0.003 0.000 1.289 85 I HN -0.088 nan 8.210 nan 0.000 0.438 86 I N 6.698 127.271 120.570 0.005 0.000 2.581 86 I HA 0.031 4.201 4.170 0.000 0.000 0.285 86 I C 0.237 176.356 176.117 0.004 0.000 1.129 86 I CA 0.472 61.775 61.300 0.006 0.000 1.397 86 I CB 0.445 38.449 38.000 0.006 0.000 1.399 86 I HN 0.138 nan 8.210 nan 0.000 0.537 87 V N 7.213 127.129 119.914 0.003 0.000 2.435 87 V HA 0.369 4.489 4.120 0.000 0.000 0.290 87 V C 0.133 176.228 176.094 0.001 0.000 1.030 87 V CA -0.880 61.421 62.300 0.002 0.000 0.881 87 V CB 1.519 33.343 31.823 0.001 0.000 0.983 87 V HN 0.532 nan 8.190 nan 0.000 0.445 88 E N 1.929 122.129 120.200 0.000 0.000 2.266 88 E HA 0.315 4.665 4.350 0.000 0.000 0.277 88 E C 0.001 176.600 176.600 -0.002 0.000 1.018 88 E CA -0.228 56.172 56.400 -0.001 0.000 0.840 88 E CB 1.793 31.492 29.700 -0.002 0.000 1.082 88 E HN 0.566 nan 8.360 nan 0.000 0.395 89 S N 1.118 116.817 115.700 -0.003 0.000 2.560 89 S HA 0.121 4.591 4.470 0.000 0.000 0.284 89 S C 0.413 175.011 174.600 -0.003 0.000 1.327 89 S CA -0.552 57.646 58.200 -0.003 0.000 1.055 89 S CB 0.411 63.609 63.200 -0.003 0.000 0.868 89 S HN 0.263 nan 8.310 nan 0.000 0.506 90 V N 0.000 119.912 119.914 -0.003 0.000 2.409 90 V HA 0.000 4.120 4.120 0.000 0.000 0.244 90 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 90 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 90 V HN 0.000 nan 8.190 nan 0.000 0.556