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 3jvo_1_M DATA FIRST_RESID 2 DATA SEQUENCE AIDVLDVISL SLFKQQIEFE EDDRDELITL YAQAAFDYCX RWCDEPAWKV DATA SEQUENCE AADIPAAVKG AVLLVFADXF EHRTAQSEVQ LYENAAAERX XFIHRN 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.668 177.584 0.140 0.000 1.274 2 A CA 0.000 52.107 52.037 0.117 0.000 0.836 2 A CB 0.000 19.064 19.000 0.107 0.000 0.831 3 I N 1.834 122.536 120.570 0.220 0.000 2.428 3 I HA 0.255 4.421 4.170 -0.007 0.000 0.289 3 I C -0.078 176.141 176.117 0.170 0.000 1.019 3 I CA -0.299 61.128 61.300 0.212 0.000 1.351 3 I CB 1.237 39.438 38.000 0.335 0.000 1.412 3 I HN 0.663 nan 8.210 nan 0.000 0.513 4 D N 5.377 125.790 120.400 0.021 0.000 2.325 4 D HA 0.029 4.665 4.640 -0.007 0.000 0.251 4 D C 0.851 176.998 176.300 -0.256 0.000 1.196 4 D CA -0.016 53.951 54.000 -0.055 0.000 0.866 4 D CB 1.738 42.516 40.800 -0.036 0.000 1.101 4 D HN 0.339 nan 8.370 nan 0.000 0.476 5 V N 5.342 125.009 119.914 -0.412 0.000 2.453 5 V HA -0.227 3.889 4.120 -0.007 0.000 0.252 5 V C 2.038 177.968 176.094 -0.272 0.000 1.068 5 V CA 1.663 63.551 62.300 -0.687 0.000 1.070 5 V CB -0.311 31.229 31.823 -0.472 0.000 0.664 5 V HN 0.647 nan 8.190 nan 0.000 0.461 6 L N -0.393 120.751 121.223 -0.132 0.000 2.465 6 L HA -0.041 4.294 4.340 -0.007 0.000 0.224 6 L C 1.892 178.718 176.870 -0.073 0.000 1.145 6 L CA 1.035 55.851 54.840 -0.040 0.000 0.834 6 L CB -0.554 41.491 42.059 -0.024 0.000 0.944 6 L HN 0.347 nan 8.230 nan 0.000 0.451 7 D N -0.821 119.511 120.400 -0.115 0.000 2.333 7 D HA -0.030 4.606 4.640 -0.007 0.000 0.208 7 D C 2.168 178.390 176.300 -0.130 0.000 0.984 7 D CA 0.659 54.599 54.000 -0.101 0.000 0.873 7 D CB 0.550 41.302 40.800 -0.080 0.000 0.935 7 D HN 0.124 nan 8.370 nan 0.000 0.521 8 V N 0.444 120.240 119.914 -0.197 0.000 2.426 8 V HA 0.092 4.208 4.120 -0.007 0.000 0.242 8 V C 1.051 177.025 176.094 -0.199 0.000 1.036 8 V CA 0.792 62.968 62.300 -0.207 0.000 1.044 8 V CB 0.533 32.175 31.823 -0.301 0.000 0.688 8 V HN 0.018 nan 8.190 nan 0.000 0.462 9 I N 0.538 120.982 120.570 -0.209 0.000 2.512 9 I HA 0.303 4.469 4.170 -0.007 0.000 0.287 9 I C 0.112 176.115 176.117 -0.190 0.000 1.069 9 I CA -0.310 60.799 61.300 -0.319 0.000 1.056 9 I CB 2.117 39.702 38.000 -0.692 0.000 1.229 9 I HN 0.168 nan 8.210 nan 0.000 0.429 10 S N 5.161 120.760 115.700 -0.168 0.000 2.584 10 S HA 0.115 4.581 4.470 -0.007 0.000 0.270 10 S C 0.961 175.582 174.600 0.036 0.000 1.346 10 S CA -0.509 57.657 58.200 -0.057 0.000 1.018 10 S CB 1.131 64.290 63.200 -0.069 0.000 0.899 10 S HN 0.640 nan 8.310 nan 0.000 0.542 11 L N 2.309 123.591 121.223 0.098 0.000 2.131 11 L HA -0.037 4.299 4.340 -0.007 0.000 0.210 11 L C 2.683 179.615 176.870 0.102 0.000 1.092 11 L CA 2.337 57.268 54.840 0.152 0.000 0.759 11 L CB -1.264 40.839 42.059 0.073 0.000 0.903 11 L HN 0.997 nan 8.230 nan 0.000 0.435 12 S N -1.157 114.563 115.700 0.033 0.000 2.382 12 S HA -0.149 4.317 4.470 -0.007 0.000 0.228 12 S C 2.029 176.616 174.600 -0.023 0.000 1.027 12 S CA 1.349 59.556 58.200 0.012 0.000 0.991 12 S CB -0.353 62.842 63.200 -0.008 0.000 0.823 12 S HN 0.521 nan 8.310 nan 0.000 0.469 13 L N -0.381 120.783 121.223 -0.098 0.000 2.156 13 L HA 0.040 4.375 4.340 -0.007 0.000 0.208 13 L C 2.160 178.886 176.870 -0.240 0.000 1.095 13 L CA 0.941 55.665 54.840 -0.193 0.000 0.770 13 L CB -0.442 41.430 42.059 -0.311 0.000 0.914 13 L HN 0.315 nan 8.230 nan 0.000 0.439 14 F N 0.590 120.403 119.950 -0.228 0.000 2.134 14 F HA -0.217 4.307 4.527 -0.004 0.000 0.299 14 F C 2.459 178.187 175.800 -0.121 0.000 1.097 14 F CA 1.440 59.192 58.000 -0.413 0.000 1.264 14 F CB -0.343 38.213 39.000 -0.740 0.000 1.001 14 F HN -0.094 nan 8.300 nan 0.000 0.479 15 K N -0.060 120.431 120.400 0.151 0.000 2.057 15 K HA -0.199 4.117 4.320 -0.007 0.000 0.207 15 K C 1.991 178.657 176.600 0.109 0.000 1.049 15 K CA 1.560 57.947 56.287 0.166 0.000 0.931 15 K CB -0.330 32.276 32.500 0.176 0.000 0.714 15 K HN 0.335 nan 8.250 nan 0.000 0.440 16 Q N 0.431 120.260 119.800 0.049 0.000 2.170 16 Q HA -0.246 4.090 4.340 -0.007 0.000 0.203 16 Q C 2.182 178.201 176.000 0.032 0.000 0.976 16 Q CA 1.396 57.213 55.803 0.023 0.000 0.858 16 Q CB -0.100 28.630 28.738 -0.013 0.000 0.907 16 Q HN 0.230 nan 8.270 nan 0.000 0.433 17 Q N 1.522 121.346 119.800 0.041 0.000 2.112 17 Q HA -0.174 4.162 4.340 -0.007 0.000 0.206 17 Q C 1.652 177.713 176.000 0.101 0.000 0.987 17 Q CA 1.698 57.547 55.803 0.077 0.000 0.858 17 Q CB -0.126 28.688 28.738 0.128 0.000 0.905 17 Q HN 0.658 nan 8.270 nan 0.000 0.420 18 I N -3.174 117.459 120.570 0.105 0.000 3.875 18 I HA 0.294 4.459 4.170 -0.007 0.000 0.329 18 I C -0.567 175.569 176.117 0.030 0.000 1.295 18 I CA 0.016 61.318 61.300 0.003 0.000 1.129 18 I CB -0.252 37.572 38.000 -0.292 0.000 1.008 18 I HN 0.062 nan 8.210 nan 0.000 0.413 19 E N 0.908 121.145 120.200 0.061 0.000 2.360 19 E HA -0.275 4.071 4.350 -0.007 0.000 0.238 19 E C -0.385 176.276 176.600 0.102 0.000 1.186 19 E CA 0.318 56.757 56.400 0.065 0.000 0.719 19 E CB -1.548 28.185 29.700 0.055 0.000 1.236 19 E HN 0.606 nan 8.360 nan 0.000 0.386 20 F N 0.666 120.571 119.950 -0.076 0.000 2.334 20 F HA 0.213 4.735 4.527 -0.008 0.000 0.367 20 F C 1.227 177.016 175.800 -0.019 0.000 1.115 20 F CA -0.529 57.429 58.000 -0.070 0.000 1.116 20 F CB 0.646 39.521 39.000 -0.209 0.000 1.230 20 F HN -0.069 nan 8.300 nan 0.000 0.484 21 E N 3.019 122.978 120.200 -0.402 0.000 2.112 21 E HA -0.083 4.263 4.350 -0.007 0.000 0.190 21 E C 0.669 177.077 176.600 -0.320 0.000 0.979 21 E CA 0.525 56.760 56.400 -0.274 0.000 0.814 21 E CB 0.102 29.678 29.700 -0.208 0.000 0.762 21 E HN 0.646 nan 8.360 nan 0.000 0.460 22 E N 0.932 120.762 120.200 -0.617 0.000 2.369 22 E HA 0.023 4.369 4.350 -0.007 0.000 0.255 22 E C -0.130 176.419 176.600 -0.085 0.000 1.172 22 E CA 0.035 56.231 56.400 -0.341 0.000 0.932 22 E CB 0.544 30.044 29.700 -0.333 0.000 1.040 22 E HN -0.031 nan 8.360 nan 0.000 0.454 23 D N 0.111 120.519 120.400 0.014 0.000 2.433 23 D HA -0.028 4.608 4.640 -0.007 0.000 0.211 23 D C 0.267 176.635 176.300 0.114 0.000 1.114 23 D CA 0.171 54.219 54.000 0.080 0.000 0.837 23 D CB 0.198 41.020 40.800 0.036 0.000 0.984 23 D HN 0.483 nan 8.370 nan 0.000 0.505 24 D N 0.201 120.681 120.400 0.134 0.000 2.328 24 D HA -0.034 4.602 4.640 -0.007 0.000 0.226 24 D C 1.093 177.489 176.300 0.159 0.000 1.066 24 D CA 0.025 54.099 54.000 0.123 0.000 0.861 24 D CB 0.208 41.065 40.800 0.095 0.000 0.912 24 D HN -0.101 nan 8.370 nan 0.000 0.521 25 R N 0.310 120.952 120.500 0.237 0.000 2.629 25 R HA 0.144 4.480 4.340 -0.007 0.000 0.408 25 R C 0.144 176.507 176.300 0.105 0.000 1.057 25 R CA -0.239 55.967 56.100 0.177 0.000 1.119 25 R CB 0.376 30.813 30.300 0.228 0.000 1.403 25 R HN 0.040 nan 8.270 nan 0.000 0.576 26 D N 1.323 121.783 120.400 0.100 0.000 2.144 26 D HA -0.148 4.488 4.640 -0.007 0.000 0.199 26 D C 1.277 177.578 176.300 0.002 0.000 0.984 26 D CA 1.404 55.442 54.000 0.063 0.000 0.834 26 D CB 0.445 41.279 40.800 0.057 0.000 0.955 26 D HN 0.265 nan 8.370 nan 0.000 0.465 27 E N 0.278 120.468 120.200 -0.016 0.000 2.028 27 E HA -0.108 4.238 4.350 -0.007 0.000 0.191 27 E C 1.977 178.505 176.600 -0.120 0.000 0.988 27 E CA 0.276 56.644 56.400 -0.053 0.000 0.799 27 E CB -0.285 29.390 29.700 -0.042 0.000 0.755 27 E HN 0.109 nan 8.360 nan 0.000 0.447 28 L N 0.784 121.912 121.223 -0.159 0.000 2.012 28 L HA -0.164 4.172 4.340 -0.007 0.000 0.210 28 L C 2.047 178.629 176.870 -0.481 0.000 1.073 28 L CA 1.640 56.267 54.840 -0.355 0.000 0.748 28 L CB -0.358 41.505 42.059 -0.328 0.000 0.891 28 L HN 0.164 nan 8.230 nan 0.000 0.431 29 I N -1.056 119.400 120.570 -0.189 0.000 2.208 29 I HA -0.343 3.823 4.170 -0.007 0.000 0.245 29 I C 2.223 178.351 176.117 0.018 0.000 1.097 29 I CA 1.822 63.149 61.300 0.044 0.000 1.363 29 I CB -0.628 37.453 38.000 0.136 0.000 1.051 29 I HN 0.311 nan 8.210 nan 0.000 0.413 30 T N 1.021 115.527 114.554 -0.080 0.000 2.746 30 T HA -0.184 4.162 4.350 -0.007 0.000 0.267 30 T C 1.833 176.471 174.700 -0.102 0.000 1.039 30 T CA 1.246 63.274 62.100 -0.119 0.000 1.142 30 T CB -0.319 68.499 68.868 -0.083 0.000 0.866 30 T HN 0.163 nan 8.240 nan 0.000 0.444 31 L N 0.485 121.634 121.223 -0.124 0.000 2.012 31 L HA -0.079 4.257 4.340 -0.007 0.000 0.210 31 L C 2.056 178.932 176.870 0.011 0.000 1.073 31 L CA 1.783 56.564 54.840 -0.098 0.000 0.748 31 L CB -1.099 40.854 42.059 -0.178 0.000 0.891 31 L HN 0.241 nan 8.230 nan 0.000 0.431 32 Y N -0.014 120.306 120.300 0.034 0.000 2.165 32 Y HA -0.166 4.380 4.550 -0.008 0.000 0.286 32 Y C 2.627 178.634 175.900 0.180 0.000 1.155 32 Y CA 0.919 59.058 58.100 0.065 0.000 1.164 32 Y CB -1.634 36.797 38.460 -0.048 0.000 0.978 32 Y HN 0.301 nan 8.280 nan 0.000 0.513 33 A N -0.021 122.937 122.820 0.229 0.000 1.877 33 A HA -0.265 4.051 4.320 -0.007 0.000 0.216 33 A C 2.192 179.768 177.584 -0.013 0.000 1.186 33 A CA 1.893 53.769 52.037 -0.269 0.000 0.620 33 A CB -0.841 17.441 19.000 -1.197 0.000 0.822 33 A HN 0.537 nan 8.150 nan 0.000 0.443 34 Q N -0.685 119.127 119.800 0.021 0.000 2.096 34 Q HA -0.140 4.196 4.340 -0.007 0.000 0.204 34 Q C 2.443 178.569 176.000 0.210 0.000 0.982 34 Q CA 1.512 57.392 55.803 0.129 0.000 0.850 34 Q CB -0.413 28.371 28.738 0.077 0.000 0.901 34 Q HN 0.695 nan 8.270 nan 0.000 0.422 35 A N 1.043 123.976 122.820 0.187 0.000 1.877 35 A HA -0.141 4.175 4.320 -0.007 0.000 0.216 35 A C 2.303 180.035 177.584 0.248 0.000 1.186 35 A CA 1.649 53.805 52.037 0.198 0.000 0.620 35 A CB -0.880 18.225 19.000 0.175 0.000 0.822 35 A HN 0.410 nan 8.150 nan 0.000 0.443 36 A N -1.262 121.724 122.820 0.277 0.000 1.902 36 A HA -0.048 4.268 4.320 -0.007 0.000 0.217 36 A C 2.058 179.869 177.584 0.378 0.000 1.181 36 A CA 1.685 53.914 52.037 0.321 0.000 0.623 36 A CB -0.737 18.484 19.000 0.369 0.000 0.818 36 A HN 0.626 nan 8.150 nan 0.000 0.443 37 F N 1.174 121.248 119.950 0.206 0.000 2.102 37 F HA -0.171 4.352 4.527 -0.007 0.000 0.298 37 F C 1.934 177.841 175.800 0.178 0.000 1.105 37 F CA 2.015 60.123 58.000 0.180 0.000 1.239 37 F CB -0.497 38.588 39.000 0.142 0.000 0.991 37 F HN 0.368 nan 8.300 nan 0.000 0.474 38 D N -0.910 119.585 120.400 0.159 0.000 2.106 38 D HA -0.317 4.319 4.640 -0.007 0.000 0.191 38 D C 2.226 178.575 176.300 0.081 0.000 0.997 38 D CA 1.864 55.904 54.000 0.066 0.000 0.834 38 D CB -0.758 40.128 40.800 0.143 0.000 0.956 38 D HN 0.424 nan 8.370 nan 0.000 0.448 39 Y N 0.918 121.259 120.300 0.069 0.000 2.053 39 Y HA -0.172 4.374 4.550 -0.007 0.000 0.277 39 Y C 1.428 177.393 175.900 0.108 0.000 1.159 39 Y CA 1.041 59.195 58.100 0.090 0.000 1.125 39 Y CB -0.671 37.842 38.460 0.088 0.000 0.969 39 Y HN 0.081 nan 8.280 nan 0.000 0.492 43 W N 1.983 123.121 121.300 -0.269 0.000 2.358 43 W HA -0.144 4.511 4.660 -0.008 0.000 0.303 43 W C 1.806 178.241 176.519 -0.140 0.000 1.208 43 W CA 2.099 59.295 57.345 -0.250 0.000 1.274 43 W CB -0.039 29.188 29.460 -0.389 0.000 1.138 43 W HN 0.167 nan 8.180 nan 0.000 0.515 44 C N -0.522 118.922 119.300 0.239 0.000 2.457 44 C HA -0.089 4.367 4.460 -0.007 0.000 0.278 44 C C 0.602 175.506 174.990 -0.143 0.000 1.309 44 C CA 0.820 59.919 59.018 0.135 0.000 1.735 44 C CB -1.313 26.623 27.740 0.326 0.000 1.992 44 C HN 0.459 nan 8.230 nan 0.000 0.493 45 D N 1.213 121.529 120.400 -0.139 0.000 2.890 45 D HA -0.193 4.443 4.640 -0.007 0.000 0.226 45 D C -0.385 175.732 176.300 -0.306 0.000 1.207 45 D CA 0.755 54.637 54.000 -0.197 0.000 0.764 45 D CB -0.697 39.985 40.800 -0.197 0.000 0.948 45 D HN 0.612 nan 8.370 nan 0.000 0.404 46 E N 1.646 121.573 120.200 -0.455 0.000 2.121 46 E HA 0.364 4.710 4.350 -0.007 0.000 0.255 46 E C -1.665 174.632 176.600 -0.506 0.000 0.906 46 E CA -1.765 54.194 56.400 -0.736 0.000 0.745 46 E CB 1.181 29.820 29.700 -1.768 0.000 1.155 46 E HN 0.091 nan 8.360 nan 0.000 0.424 47 P HA -0.125 nan 4.420 nan 0.000 0.220 47 P C 0.790 178.018 177.300 -0.120 0.000 1.148 47 P CA 0.784 63.787 63.100 -0.161 0.000 0.803 47 P CB 0.294 31.920 31.700 -0.123 0.000 0.782 48 A N -1.159 121.541 122.820 -0.200 0.000 2.172 48 A HA -0.091 4.225 4.320 -0.007 0.000 0.216 48 A C 0.694 178.341 177.584 0.105 0.000 1.154 48 A CA 0.374 52.365 52.037 -0.078 0.000 0.701 48 A CB -1.092 17.847 19.000 -0.102 0.000 0.789 48 A HN 0.165 nan 8.150 nan 0.000 0.465 49 W N 0.882 122.188 121.300 0.011 0.000 2.422 49 W HA 0.454 5.112 4.660 -0.003 0.000 0.349 49 W C 0.581 177.120 176.519 0.033 0.000 1.062 49 W CA -0.888 56.470 57.345 0.022 0.000 1.497 49 W CB 0.117 29.591 29.460 0.024 0.000 1.407 49 W HN 0.271 nan 8.180 nan 0.000 0.393 50 K N 1.120 121.661 120.400 0.235 0.000 2.335 50 K HA 0.173 4.489 4.320 -0.007 0.000 0.195 50 K C 0.359 177.036 176.600 0.129 0.000 1.058 50 K CA 0.427 56.804 56.287 0.149 0.000 0.988 50 K CB 0.815 33.376 32.500 0.101 0.000 0.880 50 K HN 0.004 nan 8.250 nan 0.000 0.513 51 V N 0.234 120.220 119.914 0.119 0.000 2.914 51 V HA 0.267 4.382 4.120 -0.007 0.000 0.314 51 V C 0.812 176.941 176.094 0.058 0.000 1.084 51 V CA -0.547 61.799 62.300 0.077 0.000 0.963 51 V CB 1.713 33.566 31.823 0.049 0.000 1.025 51 V HN 0.166 nan 8.190 nan 0.000 0.432 52 A N 2.793 125.630 122.820 0.029 0.000 1.940 52 A HA -0.219 4.097 4.320 -0.007 0.000 0.221 52 A C 2.154 179.706 177.584 -0.054 0.000 1.190 52 A CA 2.703 54.729 52.037 -0.017 0.000 0.647 52 A CB -0.740 18.230 19.000 -0.050 0.000 0.821 52 A HN 1.383 nan 8.150 nan 0.000 0.457 53 A N -0.728 122.067 122.820 -0.041 0.000 2.121 53 A HA -0.111 4.205 4.320 -0.007 0.000 0.218 53 A C 1.563 179.101 177.584 -0.077 0.000 1.154 53 A CA 1.627 53.631 52.037 -0.055 0.000 0.679 53 A CB -0.449 18.533 19.000 -0.030 0.000 0.795 53 A HN 0.500 nan 8.150 nan 0.000 0.458 54 D N 0.068 120.427 120.400 -0.068 0.000 2.269 54 D HA -0.011 4.625 4.640 -0.007 0.000 0.208 54 D C 0.507 176.551 176.300 -0.426 0.000 0.963 54 D CA 0.368 54.306 54.000 -0.104 0.000 0.864 54 D CB -0.128 40.716 40.800 0.074 0.000 0.936 54 D HN 0.280 nan 8.370 nan 0.000 0.505 55 I N 3.245 123.545 120.570 -0.451 0.000 2.505 55 I HA 0.085 4.251 4.170 -0.007 0.000 0.287 55 I C -1.985 173.797 176.117 -0.558 0.000 1.104 55 I CA -2.064 58.810 61.300 -0.710 0.000 1.387 55 I CB -0.441 37.345 38.000 -0.357 0.000 1.404 55 I HN -0.265 nan 8.210 nan 0.000 0.528 56 P HA 0.159 nan 4.420 nan 0.000 0.272 56 P C 0.588 177.707 177.300 -0.301 0.000 1.230 56 P CA -0.300 62.520 63.100 -0.466 0.000 0.788 56 P CB 0.802 32.027 31.700 -0.791 0.000 0.949 57 A N 2.052 124.779 122.820 -0.155 0.000 1.972 57 A HA -0.102 4.213 4.320 -0.007 0.000 0.219 57 A C 2.082 179.639 177.584 -0.046 0.000 1.169 57 A CA 2.000 53.984 52.037 -0.088 0.000 0.635 57 A CB -1.563 17.411 19.000 -0.044 0.000 0.810 57 A HN 0.559 nan 8.150 nan 0.000 0.446 58 A N -0.609 122.216 122.820 0.009 0.000 1.929 58 A HA 0.073 4.389 4.320 -0.007 0.000 0.216 58 A C 2.165 179.793 177.584 0.072 0.000 1.176 58 A CA 1.547 53.639 52.037 0.093 0.000 0.628 58 A CB -0.734 18.410 19.000 0.240 0.000 0.816 58 A HN 0.353 nan 8.150 nan 0.000 0.444 59 V N 0.475 120.384 119.914 -0.009 0.000 2.407 59 V HA -0.261 3.855 4.120 -0.007 0.000 0.248 59 V C 2.377 178.475 176.094 0.006 0.000 1.055 59 V CA 2.197 64.493 62.300 -0.006 0.000 1.049 59 V CB -0.655 31.077 31.823 -0.151 0.000 0.662 59 V HN 0.524 nan 8.190 nan 0.000 0.455 60 K N 0.334 120.706 120.400 -0.047 0.000 2.097 60 K HA -0.126 4.190 4.320 -0.007 0.000 0.206 60 K C 2.257 178.849 176.600 -0.012 0.000 1.049 60 K CA 1.454 57.721 56.287 -0.034 0.000 0.933 60 K CB -0.602 31.838 32.500 -0.099 0.000 0.717 60 K HN 0.572 nan 8.250 nan 0.000 0.442 61 G N 1.399 110.199 108.800 -0.000 0.000 2.418 61 G HA2 -0.255 3.701 3.960 -0.007 0.000 0.217 61 G HA3 -0.255 3.701 3.960 -0.007 0.000 0.217 61 G C 1.658 176.589 174.900 0.053 0.000 1.158 61 G CA 0.965 46.075 45.100 0.017 0.000 0.771 61 G HN 0.352 nan 8.290 nan 0.000 0.545 62 A N 0.140 123.002 122.820 0.070 0.000 1.902 62 A HA 0.082 4.398 4.320 -0.007 0.000 0.217 62 A C 2.604 180.269 177.584 0.135 0.000 1.181 62 A CA 1.776 53.864 52.037 0.086 0.000 0.623 62 A CB -0.683 18.361 19.000 0.073 0.000 0.818 62 A HN 0.251 nan 8.150 nan 0.000 0.443 63 V N 0.188 120.202 119.914 0.166 0.000 2.332 63 V HA -0.281 3.835 4.120 -0.007 0.000 0.248 63 V C 2.570 178.850 176.094 0.310 0.000 1.055 63 V CA 2.034 64.493 62.300 0.266 0.000 1.038 63 V CB -0.736 31.276 31.823 0.315 0.000 0.651 63 V HN 0.576 nan 8.190 nan 0.000 0.450 64 L N -1.022 120.318 121.223 0.195 0.000 2.083 64 L HA -0.188 4.148 4.340 -0.007 0.000 0.209 64 L C 2.382 179.423 176.870 0.285 0.000 1.083 64 L CA 1.435 56.400 54.840 0.209 0.000 0.752 64 L CB -0.446 41.631 42.059 0.029 0.000 0.899 64 L HN 0.317 nan 8.230 nan 0.000 0.433 65 L N -1.177 120.156 121.223 0.182 0.000 2.027 65 L HA -0.194 4.142 4.340 -0.007 0.000 0.206 65 L C 2.499 179.451 176.870 0.137 0.000 1.074 65 L CA 0.922 55.846 54.840 0.139 0.000 0.745 65 L CB -0.502 41.610 42.059 0.088 0.000 0.898 65 L HN 0.037 nan 8.230 nan 0.000 0.433 66 V N -0.348 119.657 119.914 0.152 0.000 2.343 66 V HA -0.318 3.797 4.120 -0.007 0.000 0.247 66 V C 2.222 178.386 176.094 0.117 0.000 1.051 66 V CA 1.991 64.350 62.300 0.098 0.000 1.036 66 V CB -0.660 31.236 31.823 0.121 0.000 0.654 66 V HN 0.389 nan 8.190 nan 0.000 0.451 67 F N 1.915 121.925 119.950 0.101 0.000 2.069 67 F HA -0.188 4.337 4.527 -0.004 0.000 0.298 67 F C 2.317 178.140 175.800 0.038 0.000 1.113 67 F CA 1.807 59.867 58.000 0.100 0.000 1.214 67 F CB -0.663 38.484 39.000 0.246 0.000 0.978 67 F HN 0.061 nan 8.300 nan 0.000 0.474 68 A N -0.347 122.486 122.820 0.023 0.000 1.978 68 A HA -0.177 4.139 4.320 -0.007 0.000 0.220 68 A C 1.186 178.648 177.584 -0.204 0.000 1.170 68 A CA 1.433 53.389 52.037 -0.134 0.000 0.636 68 A CB -1.278 17.783 19.000 0.102 0.000 0.810 68 A HN 0.591 nan 8.150 nan 0.000 0.448 72 E N 0.306 120.238 120.200 -0.447 0.000 2.170 72 E HA 0.059 4.405 4.350 -0.007 0.000 0.191 72 E C -0.318 175.882 176.600 -0.667 0.000 0.981 72 E CA 0.993 57.048 56.400 -0.574 0.000 0.830 72 E CB -0.221 29.038 29.700 -0.736 0.000 0.775 72 E HN 0.550 nan 8.360 nan 0.000 0.470 73 H N 0.011 118.934 119.070 -0.245 0.000 2.792 73 H HA 0.350 4.902 4.556 -0.007 0.000 0.298 73 H C 0.814 176.011 175.328 -0.218 0.000 1.042 73 H CA -0.457 55.473 56.048 -0.196 0.000 1.300 73 H CB 1.091 30.761 29.762 -0.153 0.000 1.431 73 H HN -0.182 nan 8.280 nan 0.000 0.496 74 R N 1.161 121.603 120.500 -0.097 0.000 2.290 74 R HA 0.066 4.401 4.340 -0.007 0.000 0.197 74 R C 0.196 176.456 176.300 -0.068 0.000 0.913 74 R CA 0.267 56.294 56.100 -0.121 0.000 1.040 74 R CB 0.436 30.657 30.300 -0.132 0.000 0.992 74 R HN 0.581 nan 8.270 nan 0.000 0.500 75 T N -3.336 111.188 114.554 -0.051 0.000 2.863 75 T HA 0.570 4.915 4.350 -0.007 0.000 0.285 75 T C 1.000 175.672 174.700 -0.047 0.000 1.009 75 T CA -0.417 61.657 62.100 -0.044 0.000 0.989 75 T CB 2.424 71.268 68.868 -0.040 0.000 1.004 75 T HN -0.021 nan 8.240 nan 0.000 0.455 76 A N 1.839 124.634 122.820 -0.041 0.000 2.070 76 A HA 0.084 4.400 4.320 -0.007 0.000 0.220 76 A C 0.940 178.495 177.584 -0.049 0.000 1.159 76 A CA 0.890 52.901 52.037 -0.042 0.000 0.656 76 A CB -0.435 18.547 19.000 -0.030 0.000 0.800 76 A HN 0.857 nan 8.150 nan 0.000 0.453 77 Q N -0.836 118.935 119.800 -0.048 0.000 2.397 77 Q HA 0.566 4.902 4.340 -0.007 0.000 0.275 77 Q C -1.025 174.941 176.000 -0.057 0.000 1.090 77 Q CA -0.436 55.335 55.803 -0.054 0.000 0.809 77 Q CB 2.328 31.041 28.738 -0.042 0.000 1.362 77 Q HN 0.388 nan 8.270 nan 0.000 0.431 78 S N -0.802 114.856 115.700 -0.069 0.000 2.661 78 S HA 0.301 4.767 4.470 -0.007 0.000 0.285 78 S C 0.429 174.991 174.600 -0.062 0.000 1.138 78 S CA -0.850 57.311 58.200 -0.064 0.000 0.855 78 S CB 1.368 64.522 63.200 -0.077 0.000 1.136 78 S HN 0.710 nan 8.310 nan 0.000 0.484 79 E N 0.240 120.411 120.200 -0.048 0.000 2.285 79 E HA 0.029 4.375 4.350 -0.007 0.000 0.194 79 E C 0.993 177.563 176.600 -0.049 0.000 0.997 79 E CA 0.678 57.053 56.400 -0.041 0.000 0.845 79 E CB -0.502 29.182 29.700 -0.027 0.000 0.782 79 E HN 0.627 nan 8.360 nan 0.000 0.491 80 V N 0.221 120.098 119.914 -0.062 0.000 2.427 80 V HA 0.348 4.464 4.120 -0.007 0.000 0.286 80 V C -0.192 175.812 176.094 -0.150 0.000 1.034 80 V CA -1.266 60.989 62.300 -0.076 0.000 0.893 80 V CB 1.624 33.420 31.823 -0.045 0.000 0.982 80 V HN -0.105 nan 8.190 nan 0.000 0.452 81 Q N 3.657 123.339 119.800 -0.197 0.000 2.330 81 Q HA 0.371 4.707 4.340 -0.007 0.000 0.279 81 Q C -0.867 174.801 176.000 -0.553 0.000 1.024 81 Q CA 0.530 56.107 55.803 -0.377 0.000 0.900 81 Q CB 0.652 29.121 28.738 -0.449 0.000 1.221 81 Q HN 0.874 nan 8.270 nan 0.000 0.396 82 L N 4.583 125.485 121.223 -0.536 0.000 2.322 82 L HA 0.424 4.760 4.340 -0.007 0.000 0.279 82 L C -0.861 175.634 176.870 -0.624 0.000 1.036 82 L CA -0.878 53.656 54.840 -0.511 0.000 0.807 82 L CB 0.800 42.612 42.059 -0.410 0.000 1.226 82 L HN 0.681 nan 8.230 nan 0.000 0.433 83 Y N 0.414 120.657 120.300 -0.094 0.000 2.377 83 Y HA 0.262 4.808 4.550 -0.007 0.000 0.339 83 Y C 0.247 176.114 175.900 -0.055 0.000 1.011 83 Y CA -0.883 57.182 58.100 -0.059 0.000 1.093 83 Y CB 1.357 39.793 38.460 -0.040 0.000 1.201 83 Y HN 0.486 nan 8.280 nan 0.000 0.455 84 E N 2.696 122.955 120.200 0.099 0.000 2.366 84 E HA -0.050 4.295 4.350 -0.007 0.000 0.266 84 E C -0.439 176.196 176.600 0.059 0.000 1.015 84 E CA -0.304 56.125 56.400 0.049 0.000 0.906 84 E CB 0.438 30.159 29.700 0.035 0.000 0.979 84 E HN 0.573 nan 8.360 nan 0.000 0.443 85 N N 3.887 122.612 118.700 0.041 0.000 2.406 85 N HA 0.075 4.811 4.740 -0.007 0.000 0.251 85 N C 0.254 175.777 175.510 0.021 0.000 1.069 85 N CA 0.273 53.344 53.050 0.036 0.000 0.947 85 N CB 1.252 39.763 38.487 0.040 0.000 1.111 85 N HN 0.546 nan 8.380 nan 0.000 0.497 86 A N 3.862 126.691 122.820 0.016 0.000 2.131 86 A HA -0.075 4.241 4.320 -0.007 0.000 0.220 86 A C 2.009 179.595 177.584 0.003 0.000 1.158 86 A CA 1.648 53.689 52.037 0.006 0.000 0.665 86 A CB -0.661 18.339 19.000 -0.001 0.000 0.795 86 A HN 0.772 nan 8.150 nan 0.000 0.460 87 A N -0.197 122.629 122.820 0.011 0.000 1.969 87 A HA 0.196 4.512 4.320 -0.007 0.000 0.218 87 A C 2.426 180.020 177.584 0.016 0.000 1.169 87 A CA 1.780 53.827 52.037 0.017 0.000 0.635 87 A CB -0.784 18.230 19.000 0.023 0.000 0.810 87 A HN 0.955 nan 8.150 nan 0.000 0.445 88 A N -0.050 122.773 122.820 0.004 0.000 1.858 88 A HA -0.190 4.126 4.320 -0.007 0.000 0.216 88 A C 2.109 179.650 177.584 -0.071 0.000 1.190 88 A CA 1.761 53.790 52.037 -0.013 0.000 0.617 88 A CB -0.544 18.449 19.000 -0.012 0.000 0.827 88 A HN 0.569 nan 8.150 nan 0.000 0.443 89 E N 0.442 120.585 120.200 -0.096 0.000 2.110 89 E HA -0.173 4.172 4.350 -0.007 0.000 0.193 89 E C 0.730 177.336 176.600 0.010 0.000 0.988 89 E CA 0.409 56.715 56.400 -0.156 0.000 0.804 89 E CB -0.186 29.480 29.700 -0.057 0.000 0.745 89 E HN 0.446 nan 8.360 nan 0.000 0.458 94 I N -0.649 120.125 120.570 0.341 0.000 3.083 94 I HA 0.022 4.188 4.170 -0.007 0.000 0.273 94 I C 0.624 176.611 176.117 -0.217 0.000 1.297 94 I CA 1.689 63.024 61.300 0.058 0.000 1.452 94 I CB -0.630 37.360 38.000 -0.017 0.000 1.078 94 I HN 0.294 nan 8.210 nan 0.000 0.484 95 H N 0.174 119.365 119.070 0.201 0.000 2.649 95 H HA 0.387 4.939 4.556 -0.007 0.000 0.258 95 H C 0.205 175.608 175.328 0.125 0.000 1.165 95 H CA -0.564 55.624 56.048 0.233 0.000 1.006 95 H CB 0.453 30.476 29.762 0.435 0.000 1.743 95 H HN 0.178 nan 8.280 nan 0.000 0.609 96 R N 1.376 121.915 120.500 0.065 0.000 2.389 96 R HA 0.110 4.445 4.340 -0.007 0.000 0.295 96 R C 0.041 176.217 176.300 -0.206 0.000 1.075 96 R CA -0.302 55.729 56.100 -0.116 0.000 1.005 96 R CB 0.461 30.570 30.300 -0.319 0.000 0.987 96 R HN 0.235 nan 8.270 nan 0.000 0.452 97 N N 0.000 118.551 118.700 -0.248 0.000 1.763 97 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 97 N CA 0.000 52.902 53.050 -0.246 0.000 0.885 97 N CB 0.000 38.312 38.487 -0.292 0.000 1.341 97 N HN 0.000 nan 8.380 nan 0.000 0.667