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 2aw7_1_Q DATA FIRST_RESID 3 DATA SEQUENCE KIRTLQGRVV SDKMEKSIVV AIERFVKHPI YGKFIKRTTK LHVHDENNEC DATA SEQUENCE GIGDVVEIRE CRPLSKTKSW TLVRVVEKAV L 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 0.000 176.596 176.600 -0.007 0.000 0.988 3 K CA 0.000 56.286 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 -0.845 119.724 120.570 -0.001 0.000 3.660 4 I HA 0.594 4.764 4.170 0.000 0.000 0.287 4 I C -1.122 175.004 176.117 0.014 0.000 1.142 4 I CA -0.912 60.385 61.300 -0.005 0.000 1.121 4 I CB 0.994 38.992 38.000 -0.003 0.000 1.373 4 I HN 0.031 nan 8.210 nan 0.000 0.473 5 R N 0.438 120.954 120.500 0.026 0.000 2.468 5 R HA 0.434 4.775 4.340 0.000 0.000 0.302 5 R C -1.245 175.113 176.300 0.096 0.000 1.041 5 R CA -0.479 55.665 56.100 0.073 0.000 0.899 5 R CB 1.640 32.005 30.300 0.109 0.000 1.167 5 R HN 0.696 nan 8.270 nan 0.000 0.483 6 T N 4.500 119.102 114.554 0.080 0.000 4.098 6 T HA 0.262 4.612 4.350 0.000 0.000 0.291 6 T C 0.608 175.361 174.700 0.088 0.000 1.440 6 T CA -0.095 62.050 62.100 0.074 0.000 1.164 6 T CB -0.209 68.688 68.868 0.048 0.000 1.313 6 T HN 0.167 nan 8.240 nan 0.000 0.951 7 L N 3.808 125.110 121.223 0.131 0.000 2.275 7 L HA 0.468 4.808 4.340 0.000 0.000 0.288 7 L C 0.494 177.412 176.870 0.081 0.000 1.046 7 L CA -0.573 54.337 54.840 0.116 0.000 0.805 7 L CB 1.006 43.169 42.059 0.173 0.000 1.193 7 L HN 0.567 nan 8.230 nan 0.000 0.426 8 Q N 2.320 122.146 119.800 0.043 0.000 2.433 8 Q HA 0.892 5.232 4.340 0.000 0.000 0.279 8 Q C -0.607 175.397 176.000 0.006 0.000 1.105 8 Q CA -0.838 54.981 55.803 0.027 0.000 0.815 8 Q CB 3.182 31.935 28.738 0.025 0.000 1.403 8 Q HN 0.672 nan 8.270 nan 0.000 0.435 9 G N 0.492 109.290 108.800 -0.002 0.000 2.588 9 G HA2 0.457 4.417 3.960 0.000 0.000 0.281 9 G HA3 0.457 4.417 3.960 0.000 0.000 0.281 9 G C -1.831 173.060 174.900 -0.015 0.000 1.223 9 G CA -0.848 44.243 45.100 -0.014 0.000 0.871 9 G HN 0.570 nan 8.290 nan 0.000 0.492 10 R N -0.547 119.938 120.500 -0.024 0.000 2.562 10 R HA 0.645 4.985 4.340 0.000 0.000 0.298 10 R C -1.047 175.232 176.300 -0.036 0.000 0.961 10 R CA -0.508 55.578 56.100 -0.024 0.000 0.881 10 R CB 1.844 32.132 30.300 -0.019 0.000 1.159 10 R HN 0.367 nan 8.270 nan 0.000 0.450 11 V N 6.015 125.908 119.914 -0.034 0.000 2.221 11 V HA 0.111 4.231 4.120 0.000 0.000 0.258 11 V C 1.006 177.073 176.094 -0.046 0.000 1.179 11 V CA -0.236 62.037 62.300 -0.045 0.000 1.022 11 V CB 0.819 32.620 31.823 -0.037 0.000 1.228 11 V HN 0.754 nan 8.190 nan 0.000 0.487 12 V N 3.412 123.294 119.914 -0.054 0.000 3.078 12 V HA 0.026 4.146 4.120 0.000 0.000 0.265 12 V C 1.134 177.195 176.094 -0.055 0.000 1.122 12 V CA 1.581 63.852 62.300 -0.048 0.000 1.141 12 V CB 0.560 32.355 31.823 -0.047 0.000 0.735 12 V HN 0.736 nan 8.190 nan 0.000 0.498 13 S N 0.043 115.699 115.700 -0.073 0.000 2.561 13 S HA 0.419 4.889 4.470 0.000 0.000 0.303 13 S C -0.740 173.820 174.600 -0.066 0.000 1.110 13 S CA -0.613 57.541 58.200 -0.077 0.000 1.034 13 S CB 1.450 64.576 63.200 -0.122 0.000 1.010 13 S HN 0.481 nan 8.310 nan 0.000 0.482 14 D N 3.284 123.656 120.400 -0.047 0.000 3.118 14 D HA 0.259 4.900 4.640 0.000 0.000 0.286 14 D C -0.057 176.227 176.300 -0.028 0.000 1.255 14 D CA -0.155 53.823 54.000 -0.038 0.000 0.748 14 D CB 0.586 41.367 40.800 -0.032 0.000 1.332 14 D HN 0.492 nan 8.370 nan 0.000 0.575 15 K N 0.236 120.620 120.400 -0.026 0.000 2.574 15 K HA 0.319 4.639 4.320 0.000 0.000 0.215 15 K C 0.337 176.933 176.600 -0.007 0.000 1.485 15 K CA 0.307 56.586 56.287 -0.015 0.000 1.006 15 K CB 0.582 33.074 32.500 -0.013 0.000 1.254 15 K HN 0.196 nan 8.250 nan 0.000 0.580 16 M N 2.443 122.039 119.600 -0.007 0.000 2.211 16 M HA 0.172 4.652 4.480 0.000 0.000 0.356 16 M C -0.502 175.804 176.300 0.010 0.000 1.216 16 M CA -0.021 55.285 55.300 0.011 0.000 1.134 16 M CB 1.147 33.761 32.600 0.025 0.000 1.564 16 M HN 0.001 nan 8.290 nan 0.000 0.463 17 E N 3.675 123.886 120.200 0.019 0.000 2.493 17 E HA -0.044 4.306 4.350 0.000 0.000 0.255 17 E C 0.112 176.726 176.600 0.024 0.000 0.999 17 E CA 0.324 56.734 56.400 0.017 0.000 0.934 17 E CB 0.233 29.948 29.700 0.025 0.000 0.940 17 E HN 0.565 nan 8.360 nan 0.000 0.473 18 K N 0.239 120.629 120.400 -0.016 0.000 3.595 18 K HA -0.199 4.122 4.320 0.000 0.000 0.284 18 K C -0.125 176.439 176.600 -0.059 0.000 1.150 18 K CA 1.195 57.434 56.287 -0.080 0.000 1.056 18 K CB -1.085 31.417 32.500 0.005 0.000 1.354 18 K HN 0.393 nan 8.250 nan 0.000 0.448 19 S N 0.303 116.016 115.700 0.022 0.000 2.541 19 S HA 0.670 5.140 4.470 0.000 0.000 0.283 19 S C -0.340 174.258 174.600 -0.004 0.000 1.196 19 S CA -0.604 57.628 58.200 0.053 0.000 1.062 19 S CB 1.584 64.840 63.200 0.093 0.000 1.009 19 S HN 0.235 nan 8.310 nan 0.000 0.502 20 I N 1.917 122.476 120.570 -0.019 0.000 2.644 20 I HA 0.279 4.449 4.170 0.000 0.000 0.291 20 I C -1.149 174.888 176.117 -0.134 0.000 1.180 20 I CA -0.354 60.905 61.300 -0.069 0.000 1.040 20 I CB 2.135 40.105 38.000 -0.049 0.000 1.255 20 I HN 0.363 nan 8.210 nan 0.000 0.422 21 V N 6.755 126.539 119.914 -0.217 0.000 2.383 21 V HA 0.509 4.629 4.120 0.000 0.000 0.275 21 V C -0.268 175.726 176.094 -0.167 0.000 1.036 21 V CA -0.621 61.492 62.300 -0.313 0.000 0.889 21 V CB 1.357 32.927 31.823 -0.421 0.000 0.985 21 V HN 0.394 nan 8.190 nan 0.000 0.459 22 V N 4.019 123.850 119.914 -0.138 0.000 2.555 22 V HA 0.803 4.923 4.120 0.000 0.000 0.302 22 V C 0.349 176.381 176.094 -0.104 0.000 1.038 22 V CA -0.588 61.652 62.300 -0.101 0.000 0.887 22 V CB 1.855 33.628 31.823 -0.084 0.000 0.991 22 V HN 0.971 nan 8.190 nan 0.000 0.434 23 A N 5.190 127.964 122.820 -0.077 0.000 2.305 23 A HA 0.923 5.243 4.320 0.000 0.000 0.322 23 A C -0.958 176.592 177.584 -0.057 0.000 1.187 23 A CA -0.374 51.623 52.037 -0.066 0.000 0.825 23 A CB 0.594 19.567 19.000 -0.045 0.000 1.164 23 A HN 0.681 nan 8.150 nan 0.000 0.498 24 I N 2.299 122.833 120.570 -0.059 0.000 2.503 24 I HA 0.213 4.383 4.170 0.000 0.000 0.282 24 I C 0.361 176.469 176.117 -0.014 0.000 1.059 24 I CA -0.186 61.089 61.300 -0.040 0.000 1.081 24 I CB 1.796 39.755 38.000 -0.068 0.000 1.210 24 I HN 0.878 nan 8.210 nan 0.000 0.450 25 E N 6.802 127.010 120.200 0.013 0.000 2.376 25 E HA 0.572 4.922 4.350 0.000 0.000 0.254 25 E C -0.190 176.453 176.600 0.071 0.000 1.213 25 E CA -0.919 55.503 56.400 0.038 0.000 0.945 25 E CB 1.556 31.288 29.700 0.054 0.000 1.057 25 E HN 0.570 nan 8.360 nan 0.000 0.479 26 R N 0.570 121.133 120.500 0.105 0.000 2.644 26 R HA 0.213 4.553 4.340 0.000 0.000 0.257 26 R C -1.849 174.587 176.300 0.226 0.000 1.082 26 R CA -0.693 55.506 56.100 0.165 0.000 0.927 26 R CB 0.672 31.034 30.300 0.102 0.000 1.258 26 R HN 0.453 nan 8.270 nan 0.000 0.459 27 F N 1.834 121.832 119.950 0.080 0.000 2.403 27 F HA 0.634 5.161 4.527 0.000 0.000 0.320 27 F C 0.291 176.177 175.800 0.144 0.000 1.176 27 F CA 0.286 58.373 58.000 0.144 0.000 1.206 27 F CB 1.705 40.817 39.000 0.186 0.000 1.235 27 F HN 0.283 nan 8.300 nan 0.000 0.565 28 V N 3.701 123.774 119.914 0.264 0.000 2.859 28 V HA 0.173 4.293 4.120 0.000 0.000 0.276 28 V C -1.180 174.831 176.094 -0.139 0.000 1.496 28 V CA -1.080 61.267 62.300 0.079 0.000 0.929 28 V CB 1.431 33.257 31.823 0.005 0.000 1.147 28 V HN 0.728 nan 8.190 nan 0.000 0.449 29 K N 5.238 125.407 120.400 -0.386 0.000 2.368 29 K HA 0.224 4.544 4.320 0.000 0.000 0.282 29 K C -0.173 176.266 176.600 -0.268 0.000 1.035 29 K CA -0.404 55.476 56.287 -0.678 0.000 0.973 29 K CB 0.350 32.380 32.500 -0.783 0.000 0.957 29 K HN 0.942 nan 8.250 nan 0.000 0.474 30 H N 6.126 125.056 119.070 -0.233 0.000 2.886 30 H HA 0.028 4.584 4.556 0.000 0.000 0.329 30 H C -1.637 173.607 175.328 -0.140 0.000 1.044 30 H CA -1.382 54.597 56.048 -0.115 0.000 1.456 30 H CB 1.340 31.112 29.762 0.017 0.000 1.464 30 H HN 0.453 nan 8.280 nan 0.000 0.573 31 P HA -0.079 nan 4.420 nan 0.000 0.231 31 P C 0.996 178.299 177.300 0.004 0.000 1.158 31 P CA 1.122 64.197 63.100 -0.041 0.000 0.763 31 P CB 0.583 32.212 31.700 -0.118 0.000 0.805 32 I N -4.157 116.462 120.570 0.082 0.000 4.481 32 I HA 0.163 4.333 4.170 0.000 0.000 0.353 32 I C 0.352 176.282 176.117 -0.312 0.000 1.296 32 I CA -0.143 61.042 61.300 -0.192 0.000 1.228 32 I CB 0.587 38.368 38.000 -0.364 0.000 1.725 32 I HN -0.280 nan 8.210 nan 0.000 0.608 33 Y N -0.195 120.046 120.300 -0.099 0.000 2.540 33 Y HA 0.306 4.856 4.550 0.000 0.000 0.257 33 Y C 1.779 177.634 175.900 -0.075 0.000 1.090 33 Y CA 0.071 58.042 58.100 -0.214 0.000 1.242 33 Y CB 1.209 39.328 38.460 -0.568 0.000 1.325 33 Y HN 0.164 nan 8.280 nan 0.000 0.544 34 G N 2.303 111.164 108.800 0.101 0.000 2.402 34 G HA2 -0.376 3.584 3.960 0.000 0.000 0.300 34 G HA3 -0.376 3.584 3.960 0.000 0.000 0.300 34 G C 0.033 174.943 174.900 0.017 0.000 0.987 34 G CA 0.970 46.070 45.100 0.001 0.000 0.881 34 G HN 0.228 nan 8.290 nan 0.000 0.512 35 K N 0.383 120.823 120.400 0.067 0.000 2.414 35 K HA 0.559 4.879 4.320 0.000 0.000 0.251 35 K C 0.189 176.847 176.600 0.096 0.000 1.037 35 K CA -1.378 54.982 56.287 0.123 0.000 0.980 35 K CB -0.320 32.232 32.500 0.087 0.000 1.280 35 K HN 0.046 nan 8.250 nan 0.000 0.451 36 F N 6.075 126.053 119.950 0.047 0.000 2.514 36 F HA -0.016 4.511 4.527 0.000 0.000 0.399 36 F C 1.022 176.675 175.800 -0.244 0.000 1.011 36 F CA 0.074 58.048 58.000 -0.042 0.000 1.109 36 F CB -0.321 38.728 39.000 0.082 0.000 0.980 36 F HN 0.423 nan 8.300 nan 0.000 0.538 37 I N 0.607 121.121 120.570 -0.095 0.000 2.947 37 I HA 0.548 4.718 4.170 0.000 0.000 0.314 37 I C -0.321 175.640 176.117 -0.260 0.000 1.028 37 I CA -1.304 59.905 61.300 -0.152 0.000 1.077 37 I CB 1.750 39.726 38.000 -0.039 0.000 1.274 37 I HN 0.408 nan 8.210 nan 0.000 0.485 38 K N 2.229 122.507 120.400 -0.204 0.000 2.098 38 K HA 0.607 4.927 4.320 0.000 0.000 0.261 38 K C -0.887 175.673 176.600 -0.065 0.000 0.987 38 K CA -0.681 55.515 56.287 -0.151 0.000 0.916 38 K CB 1.219 33.656 32.500 -0.105 0.000 1.039 38 K HN 0.788 nan 8.250 nan 0.000 0.455 39 R N 1.257 121.740 120.500 -0.027 0.000 2.572 39 R HA 0.202 4.542 4.340 0.000 0.000 0.273 39 R C -1.740 174.559 176.300 -0.002 0.000 1.168 39 R CA -0.271 55.820 56.100 -0.015 0.000 1.021 39 R CB 2.001 32.292 30.300 -0.016 0.000 1.249 39 R HN 0.728 nan 8.270 nan 0.000 0.423 40 T N 2.537 117.086 114.554 -0.008 0.000 2.799 40 T HA 0.394 4.744 4.350 0.000 0.000 0.286 40 T C -0.477 174.210 174.700 -0.022 0.000 0.973 40 T CA -0.259 61.834 62.100 -0.012 0.000 1.035 40 T CB 1.475 70.335 68.868 -0.013 0.000 0.932 40 T HN 0.423 nan 8.240 nan 0.000 0.469 41 T N 4.801 119.333 114.554 -0.036 0.000 2.842 41 T HA 0.333 4.683 4.350 0.000 0.000 0.308 41 T C -0.011 174.637 174.700 -0.086 0.000 1.041 41 T CA -0.893 61.174 62.100 -0.056 0.000 0.964 41 T CB 0.620 69.450 68.868 -0.064 0.000 0.972 41 T HN 0.398 nan 8.240 nan 0.000 0.460 42 K N 2.828 123.188 120.400 -0.067 0.000 2.118 42 K HA 0.729 5.049 4.320 0.000 0.000 0.264 42 K C -0.920 175.631 176.600 -0.082 0.000 1.000 42 K CA -0.835 55.408 56.287 -0.073 0.000 0.929 42 K CB 0.930 33.411 32.500 -0.033 0.000 1.021 42 K HN 0.243 nan 8.250 nan 0.000 0.463 43 L N 1.188 122.347 121.223 -0.106 0.000 2.465 43 L HA 0.271 4.611 4.340 0.000 0.000 0.257 43 L C -0.999 175.898 176.870 0.044 0.000 0.988 43 L CA -0.766 54.019 54.840 -0.092 0.000 0.827 43 L CB 1.477 43.239 42.059 -0.493 0.000 1.397 43 L HN 0.502 nan 8.230 nan 0.000 0.410 44 H N 0.698 119.728 119.070 -0.067 0.000 2.818 44 H HA 0.536 5.092 4.556 0.000 0.000 0.269 44 H C -0.495 174.883 175.328 0.084 0.000 1.277 44 H CA -0.513 55.543 56.048 0.013 0.000 1.290 44 H CB 0.606 30.391 29.762 0.039 0.000 1.479 44 H HN 0.210 nan 8.280 nan 0.000 0.507 45 V N 2.679 122.679 119.914 0.143 0.000 2.686 45 V HA 0.070 4.190 4.120 0.000 0.000 0.295 45 V C 0.690 176.899 176.094 0.192 0.000 1.057 45 V CA -0.565 61.858 62.300 0.203 0.000 1.012 45 V CB 0.983 32.895 31.823 0.149 0.000 1.006 45 V HN 0.749 nan 8.190 nan 0.000 0.477 46 H N 2.749 121.894 119.070 0.125 0.000 2.544 46 H HA 0.526 5.082 4.556 0.000 0.000 0.365 46 H C -0.609 174.757 175.328 0.062 0.000 1.268 46 H CA -0.080 56.018 56.048 0.085 0.000 1.400 46 H CB 1.164 30.973 29.762 0.079 0.000 1.538 46 H HN 0.719 nan 8.280 nan 0.000 0.597 47 D N 1.394 121.260 120.400 -0.890 0.000 2.329 47 D HA -0.016 4.624 4.640 0.000 0.000 0.217 47 D C -0.433 175.527 176.300 -0.566 0.000 1.317 47 D CA -0.320 53.372 54.000 -0.514 0.000 0.928 47 D CB -0.066 40.609 40.800 -0.208 0.000 1.544 47 D HN 0.740 nan 8.370 nan 0.000 0.499 48 E N 1.672 121.589 120.200 -0.471 0.000 2.512 48 E HA 0.010 4.360 4.350 0.000 0.000 0.195 48 E C 0.318 176.875 176.600 -0.072 0.000 1.083 48 E CA 0.277 56.584 56.400 -0.155 0.000 0.873 48 E CB 0.350 30.098 29.700 0.079 0.000 0.897 48 E HN 0.293 nan 8.360 nan 0.000 0.514 49 N N 0.420 119.067 118.700 -0.089 0.000 2.317 49 N HA -0.007 4.733 4.740 0.000 0.000 0.199 49 N C -0.044 175.439 175.510 -0.046 0.000 1.145 49 N CA 0.136 53.158 53.050 -0.046 0.000 0.882 49 N CB 0.451 38.919 38.487 -0.031 0.000 1.113 49 N HN 0.078 nan 8.380 nan 0.000 0.486 50 N N 1.453 120.113 118.700 -0.066 0.000 2.778 50 N HA -0.216 4.524 4.740 0.000 0.000 0.249 50 N C 0.856 176.345 175.510 -0.035 0.000 1.069 50 N CA 1.234 54.254 53.050 -0.051 0.000 0.831 50 N CB -1.295 37.170 38.487 -0.038 0.000 1.142 50 N HN 0.659 nan 8.380 nan 0.000 0.573 51 E N -0.408 119.773 120.200 -0.032 0.000 2.097 51 E HA -0.188 4.162 4.350 0.000 0.000 0.196 51 E C 1.352 177.940 176.600 -0.019 0.000 1.000 51 E CA 1.444 57.831 56.400 -0.021 0.000 0.804 51 E CB -0.434 29.256 29.700 -0.017 0.000 0.740 51 E HN 0.689 nan 8.360 nan 0.000 0.454 52 C N 0.374 119.660 119.300 -0.022 0.000 2.500 52 C HA 0.793 5.253 4.460 0.000 0.000 0.367 52 C C 0.849 175.826 174.990 -0.022 0.000 1.283 52 C CA -0.123 58.883 59.018 -0.019 0.000 2.456 52 C CB 0.701 28.431 27.740 -0.017 0.000 2.457 52 C HN 0.410 nan 8.230 nan 0.000 0.632 53 G N 0.452 109.240 108.800 -0.019 0.000 2.921 53 G HA2 0.584 4.544 3.960 0.000 0.000 0.291 53 G HA3 0.584 4.544 3.960 0.000 0.000 0.291 53 G C -1.017 173.870 174.900 -0.021 0.000 1.370 53 G CA -0.930 44.157 45.100 -0.021 0.000 0.847 53 G HN 1.161 nan 8.290 nan 0.000 0.532 54 I N 0.005 120.562 120.570 -0.022 0.000 2.836 54 I HA 0.387 4.557 4.170 0.000 0.000 0.285 54 I C 1.482 177.589 176.117 -0.017 0.000 1.174 54 I CA 1.734 63.020 61.300 -0.022 0.000 1.405 54 I CB 1.049 39.036 38.000 -0.022 0.000 1.385 54 I HN 1.389 nan 8.210 nan 0.000 0.594 55 G N 4.910 113.700 108.800 -0.017 0.000 2.383 55 G HA2 -0.265 3.695 3.960 0.000 0.000 0.229 55 G HA3 -0.265 3.695 3.960 0.000 0.000 0.229 55 G C 0.373 175.267 174.900 -0.011 0.000 1.089 55 G CA 0.214 45.307 45.100 -0.013 0.000 0.640 55 G HN 0.689 nan 8.290 nan 0.000 0.510 56 D N -0.064 120.329 120.400 -0.012 0.000 2.192 56 D HA 0.353 4.993 4.640 0.000 0.000 0.238 56 D C 0.229 176.524 176.300 -0.008 0.000 1.348 56 D CA 1.121 55.116 54.000 -0.009 0.000 0.938 56 D CB 0.770 41.564 40.800 -0.010 0.000 1.256 56 D HN 0.368 nan 8.370 nan 0.000 0.529 57 V N 0.810 120.721 119.914 -0.005 0.000 2.577 57 V HA 0.224 4.344 4.120 0.000 0.000 0.294 57 V C -0.010 176.085 176.094 0.002 0.000 1.052 57 V CA -0.658 61.641 62.300 -0.002 0.000 0.891 57 V CB 1.721 33.544 31.823 0.000 0.000 1.017 57 V HN 0.431 nan 8.190 nan 0.000 0.436 58 V N 1.638 121.555 119.914 0.004 0.000 3.113 58 V HA 0.842 4.962 4.120 0.000 0.000 0.316 58 V C -0.572 175.537 176.094 0.024 0.000 1.125 58 V CA -0.732 61.576 62.300 0.013 0.000 1.026 58 V CB 2.225 34.056 31.823 0.013 0.000 1.080 58 V HN 0.914 nan 8.190 nan 0.000 0.444 59 E N 2.249 122.473 120.200 0.039 0.000 2.210 59 E HA 0.622 4.972 4.350 0.000 0.000 0.266 59 E C -1.304 175.350 176.600 0.091 0.000 0.883 59 E CA -0.845 55.591 56.400 0.060 0.000 0.761 59 E CB 2.049 31.780 29.700 0.052 0.000 1.156 59 E HN 0.930 nan 8.360 nan 0.000 0.412 60 I N 0.629 121.286 120.570 0.144 0.000 3.322 60 I HA 0.662 4.832 4.170 0.000 0.000 0.313 60 I C -1.122 175.173 176.117 0.297 0.000 1.129 60 I CA -1.273 60.156 61.300 0.216 0.000 0.963 60 I CB 1.407 39.576 38.000 0.281 0.000 1.273 60 I HN 0.788 nan 8.210 nan 0.000 0.473 61 R N 0.538 121.196 120.500 0.263 0.000 2.836 61 R HA 0.600 4.940 4.340 0.000 0.000 0.269 61 R C -0.737 175.380 176.300 -0.304 0.000 1.010 61 R CA -0.807 55.337 56.100 0.073 0.000 0.930 61 R CB 1.830 32.122 30.300 -0.013 0.000 1.218 61 R HN 0.736 nan 8.270 nan 0.000 0.473 62 E N 0.785 120.450 120.200 -0.891 0.000 2.373 62 E HA 0.315 4.666 4.350 0.000 0.000 0.263 62 E C -0.688 175.537 176.600 -0.626 0.000 1.073 62 E CA -0.290 55.270 56.400 -1.400 0.000 0.894 62 E CB 1.001 29.966 29.700 -1.225 0.000 1.008 62 E HN 0.749 nan 8.360 nan 0.000 0.420 63 C N 1.948 120.932 119.300 -0.525 0.000 3.284 63 C HA 0.527 4.987 4.460 0.000 0.000 0.348 63 C C -0.409 174.469 174.990 -0.188 0.000 1.448 63 C CA -1.143 57.720 59.018 -0.259 0.000 1.223 63 C CB 0.369 28.013 27.740 -0.160 0.000 1.588 63 C HN 1.075 nan 8.230 nan 0.000 0.451 64 R N 1.997 122.425 120.500 -0.119 0.000 2.638 64 R HA 0.280 4.620 4.340 0.000 0.000 0.268 64 R C -2.029 174.232 176.300 -0.065 0.000 1.006 64 R CA 0.116 56.166 56.100 -0.083 0.000 1.088 64 R CB 0.337 30.598 30.300 -0.066 0.000 0.950 64 R HN 0.689 nan 8.270 nan 0.000 0.419 65 P HA -0.012 nan 4.420 nan 0.000 0.263 65 P C -0.165 177.120 177.300 -0.025 0.000 1.247 65 P CA 0.155 63.247 63.100 -0.014 0.000 0.876 65 P CB 0.402 32.099 31.700 -0.005 0.000 0.928 66 L N 2.043 123.249 121.223 -0.029 0.000 2.551 66 L HA 0.110 4.450 4.340 0.000 0.000 0.228 66 L C 1.339 178.187 176.870 -0.036 0.000 1.153 66 L CA 1.123 55.920 54.840 -0.071 0.000 0.851 66 L CB -0.765 41.202 42.059 -0.154 0.000 0.959 66 L HN 0.450 nan 8.230 nan 0.000 0.451 67 S N -2.025 113.674 115.700 -0.001 0.000 2.690 67 S HA 0.198 4.668 4.470 0.000 0.000 0.264 67 S C -1.158 173.450 174.600 0.014 0.000 1.040 67 S CA -1.039 57.167 58.200 0.010 0.000 0.869 67 S CB 0.421 63.637 63.200 0.027 0.000 1.132 67 S HN 0.069 nan 8.310 nan 0.000 0.474 68 K N 1.201 121.604 120.400 0.005 0.000 2.440 68 K HA 0.194 4.514 4.320 0.000 0.000 0.270 68 K C 0.916 177.498 176.600 -0.031 0.000 0.980 68 K CA 1.251 57.532 56.287 -0.011 0.000 0.953 68 K CB 0.059 32.549 32.500 -0.016 0.000 0.925 68 K HN 1.203 nan 8.250 nan 0.000 0.497 69 T N -0.766 113.752 114.554 -0.061 0.000 3.854 69 T HA -0.287 4.063 4.350 0.000 0.000 0.343 69 T C -0.244 174.406 174.700 -0.083 0.000 0.767 69 T CA 1.832 63.846 62.100 -0.142 0.000 1.840 69 T CB -1.199 67.460 68.868 -0.348 0.000 1.922 69 T HN 0.707 nan 8.240 nan 0.000 0.770 70 K N 0.424 120.849 120.400 0.041 0.000 2.541 70 K HA 0.544 4.864 4.320 0.000 0.000 0.250 70 K C 0.019 176.714 176.600 0.158 0.000 0.950 70 K CA -0.094 56.278 56.287 0.142 0.000 0.805 70 K CB 1.490 34.071 32.500 0.133 0.000 1.166 70 K HN 0.309 nan 8.250 nan 0.000 0.430 71 S N 1.823 117.692 115.700 0.282 0.000 2.952 71 S HA 0.244 4.714 4.470 0.000 0.000 0.238 71 S C -1.251 173.413 174.600 0.105 0.000 0.780 71 S CA -0.797 57.503 58.200 0.168 0.000 1.150 71 S CB -0.308 62.956 63.200 0.107 0.000 1.320 71 S HN 0.471 nan 8.310 nan 0.000 0.540 72 W N 1.306 122.641 121.300 0.059 0.000 2.998 72 W HA 0.688 5.348 4.660 0.000 0.000 0.335 72 W C -0.588 175.985 176.519 0.091 0.000 1.110 72 W CA -0.279 57.104 57.345 0.063 0.000 1.230 72 W CB 1.708 31.205 29.460 0.062 0.000 1.405 72 W HN -0.006 nan 8.180 nan 0.000 0.493 73 T N 4.190 118.897 114.554 0.254 0.000 2.885 73 T HA 0.401 4.751 4.350 0.000 0.000 0.285 73 T C -0.716 174.090 174.700 0.177 0.000 1.019 73 T CA -0.766 61.465 62.100 0.217 0.000 1.010 73 T CB 1.395 70.363 68.868 0.166 0.000 1.022 73 T HN 0.372 nan 8.240 nan 0.000 0.466 74 L N 4.691 125.995 121.223 0.134 0.000 2.416 74 L HA 0.262 4.602 4.340 0.000 0.000 0.272 74 L C 1.210 178.124 176.870 0.073 0.000 1.161 74 L CA 0.200 55.095 54.840 0.091 0.000 0.845 74 L CB 0.865 42.952 42.059 0.046 0.000 1.119 74 L HN 0.712 nan 8.230 nan 0.000 0.464 75 V N 3.499 123.453 119.914 0.068 0.000 2.795 75 V HA 0.312 4.432 4.120 0.000 0.000 0.243 75 V C 0.542 176.658 176.094 0.036 0.000 1.069 75 V CA 0.692 63.022 62.300 0.051 0.000 1.089 75 V CB -0.119 31.735 31.823 0.052 0.000 0.756 75 V HN 1.031 nan 8.190 nan 0.000 0.471 76 R N -1.005 119.515 120.500 0.033 0.000 3.197 76 R HA 0.469 4.809 4.340 0.000 0.000 0.261 76 R C -2.049 174.263 176.300 0.019 0.000 1.015 76 R CA -0.494 55.619 56.100 0.022 0.000 0.949 76 R CB 1.142 31.454 30.300 0.019 0.000 1.256 76 R HN -0.029 nan 8.270 nan 0.000 0.514 77 V N 3.652 123.573 119.914 0.012 0.000 2.455 77 V HA 0.092 4.212 4.120 0.000 0.000 0.273 77 V C 1.440 177.539 176.094 0.008 0.000 1.045 77 V CA -0.301 62.004 62.300 0.008 0.000 0.976 77 V CB 1.164 32.989 31.823 0.002 0.000 0.993 77 V HN 0.711 nan 8.190 nan 0.000 0.475 78 V N 3.422 123.341 119.914 0.009 0.000 2.283 78 V HA -0.003 4.117 4.120 0.000 0.000 0.243 78 V C 0.859 176.955 176.094 0.004 0.000 1.039 78 V CA 1.312 63.617 62.300 0.008 0.000 1.016 78 V CB -0.322 31.507 31.823 0.009 0.000 0.650 78 V HN 0.901 nan 8.190 nan 0.000 0.449 79 E N -0.096 120.106 120.200 0.003 0.000 2.234 79 E HA 0.363 4.713 4.350 0.000 0.000 0.266 79 E C -0.743 175.857 176.600 -0.001 0.000 0.877 79 E CA -0.730 55.670 56.400 0.001 0.000 0.758 79 E CB 1.571 31.272 29.700 0.000 0.000 1.170 79 E HN 0.284 nan 8.360 nan 0.000 0.415 80 K N 2.010 122.409 120.400 -0.002 0.000 3.322 80 K HA 0.406 4.726 4.320 0.000 0.000 0.291 80 K C 0.275 176.872 176.600 -0.004 0.000 1.131 80 K CA 0.077 56.362 56.287 -0.003 0.000 1.185 80 K CB -0.481 32.017 32.500 -0.003 0.000 1.338 80 K HN 0.657 nan 8.250 nan 0.000 0.380 81 A N -0.928 121.889 122.820 -0.005 0.000 6.359 81 A HA -0.179 4.141 4.320 0.000 0.000 0.256 81 A C -0.212 177.370 177.584 -0.004 0.000 2.122 81 A CA 0.387 52.421 52.037 -0.005 0.000 0.707 81 A CB -1.062 17.934 19.000 -0.007 0.000 1.048 81 A HN 0.664 nan 8.150 nan 0.000 0.373 82 V N 0.863 120.775 119.914 -0.004 0.000 2.495 82 V HA 0.677 4.797 4.120 0.000 0.000 0.298 82 V C -0.470 175.622 176.094 -0.004 0.000 1.031 82 V CA -0.774 61.524 62.300 -0.004 0.000 0.871 82 V CB 1.235 33.056 31.823 -0.003 0.000 0.988 82 V HN 1.094 nan 8.190 nan 0.000 0.432 83 L N 0.000 121.221 121.223 -0.003 0.000 0.000 83 L HA 0.000 4.340 4.340 0.000 0.000 0.000 83 L CA 0.000 54.838 54.840 -0.003 0.000 0.000 83 L CB 0.000 42.057 42.059 -0.003 0.000 0.000 83 L HN 0.000 nan 8.230 nan 0.000 0.000