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 2a3m_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEAPADGLKM ENTKMPVIFN HSSHSSYQCA DCHHPVDGKE NLAKCATAGC DATA SEQUENCE HDVFDKKDKS VHSYYKIIHD RKATTVATCM SCHLEAAGSD KDLKKELTGC DATA SEQUENCE KKSKCHP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.566 177.584 -0.030 0.000 1.274 1 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 1 A CB 0.000 18.965 19.000 -0.059 0.000 0.831 2 E N 0.563 120.738 120.200 -0.043 0.000 2.204 2 E HA 0.608 4.998 4.350 0.066 0.000 0.276 2 E C 0.259 176.810 176.600 -0.081 0.000 0.974 2 E CA -0.162 56.214 56.400 -0.040 0.000 0.815 2 E CB 2.006 31.687 29.700 -0.031 0.000 1.119 2 E HN 1.019 nan 8.360 nan 0.000 0.393 3 A N 4.461 127.236 122.820 -0.075 0.000 2.462 3 A HA 0.347 4.706 4.320 0.066 0.000 0.243 3 A C -1.844 175.609 177.584 -0.218 0.000 1.076 3 A CA -0.805 51.114 52.037 -0.198 0.000 0.773 3 A CB -0.431 18.533 19.000 -0.060 0.000 1.010 3 A HN 0.336 nan 8.150 nan 0.000 0.493 4 P HA 0.418 nan 4.420 nan 0.000 0.277 4 P C -0.018 177.250 177.300 -0.054 0.000 1.271 4 P CA -0.160 62.845 63.100 -0.160 0.000 0.795 4 P CB 0.624 32.249 31.700 -0.125 0.000 1.101 5 A N 0.900 123.724 122.820 0.008 0.000 2.448 5 A HA 0.116 4.476 4.320 0.066 0.000 0.239 5 A C 0.288 177.927 177.584 0.092 0.000 1.080 5 A CA -0.050 52.013 52.037 0.042 0.000 0.779 5 A CB -0.671 18.349 19.000 0.033 0.000 1.026 5 A HN 0.513 nan 8.150 nan 0.000 0.499 6 D N -0.465 119.982 120.400 0.078 0.000 2.362 6 D HA 0.407 5.087 4.640 0.066 0.000 0.238 6 D C 1.236 177.581 176.300 0.076 0.000 1.212 6 D CA 1.725 55.770 54.000 0.075 0.000 0.902 6 D CB 0.486 41.305 40.800 0.032 0.000 1.180 6 D HN 1.202 nan 8.370 nan 0.000 0.445 7 G N 0.152 108.997 108.800 0.075 0.000 2.134 7 G HA2 -0.239 3.760 3.960 0.066 0.000 0.209 7 G HA3 -0.239 3.760 3.960 0.066 0.000 0.209 7 G C 0.204 175.168 174.900 0.106 0.000 0.993 7 G CA -0.124 45.021 45.100 0.075 0.000 0.669 7 G HN 0.477 nan 8.290 nan 0.000 0.519 8 L N 1.373 122.692 121.223 0.160 0.000 2.410 8 L HA 0.478 4.858 4.340 0.066 0.000 0.273 8 L C 0.421 177.392 176.870 0.168 0.000 1.152 8 L CA -0.320 54.631 54.840 0.186 0.000 0.855 8 L CB 0.441 42.675 42.059 0.292 0.000 1.129 8 L HN -0.003 nan 8.230 nan 0.000 0.463 9 K N 6.548 127.025 120.400 0.128 0.000 2.264 9 K HA 0.415 4.775 4.320 0.066 0.000 0.277 9 K C -0.195 176.474 176.600 0.115 0.000 1.067 9 K CA -0.287 56.067 56.287 0.112 0.000 0.900 9 K CB 1.049 33.600 32.500 0.086 0.000 1.124 9 K HN 0.624 nan 8.250 nan 0.000 0.469 10 M N 3.919 123.594 119.600 0.124 0.000 2.135 10 M HA 0.168 4.688 4.480 0.066 0.000 0.345 10 M C -0.040 176.344 176.300 0.140 0.000 1.340 10 M CA -0.054 55.325 55.300 0.131 0.000 1.162 10 M CB 0.282 32.953 32.600 0.118 0.000 1.570 10 M HN 0.610 nan 8.290 nan 0.000 0.454 11 E N 0.655 120.925 120.200 0.116 0.000 4.017 11 E HA 0.210 4.600 4.350 0.066 0.000 0.205 11 E C -0.243 176.378 176.600 0.035 0.000 1.054 11 E CA -0.306 56.145 56.400 0.086 0.000 1.398 11 E CB -0.414 29.323 29.700 0.062 0.000 1.164 11 E HN 0.389 nan 8.360 nan 0.000 0.445 12 N N 0.634 119.358 118.700 0.039 0.000 2.463 12 N HA -0.009 4.770 4.740 0.066 0.000 0.181 12 N C 0.272 175.676 175.510 -0.176 0.000 1.078 12 N CA 1.212 54.191 53.050 -0.119 0.000 0.902 12 N CB 0.547 38.921 38.487 -0.187 0.000 0.970 12 N HN 0.600 nan 8.380 nan 0.000 0.451 13 T N -3.555 111.008 114.554 0.016 0.000 2.858 13 T HA 0.251 4.640 4.350 0.066 0.000 0.285 13 T C 0.743 175.474 174.700 0.052 0.000 1.052 13 T CA -0.631 61.494 62.100 0.042 0.000 1.009 13 T CB 1.931 70.931 68.868 0.220 0.000 1.241 13 T HN -0.319 nan 8.240 nan 0.000 0.542 14 K N 0.276 120.706 120.400 0.049 0.000 2.487 14 K HA 0.299 4.659 4.320 0.066 0.000 0.192 14 K C 0.463 177.104 176.600 0.069 0.000 1.027 14 K CA 0.231 56.543 56.287 0.042 0.000 1.054 14 K CB -0.547 31.964 32.500 0.018 0.000 0.824 14 K HN 0.586 nan 8.250 nan 0.000 0.510 15 M N 1.922 121.593 119.600 0.119 0.000 3.003 15 M HA 0.268 4.788 4.480 0.066 0.000 0.221 15 M C -2.783 173.673 176.300 0.261 0.000 1.126 15 M CA -2.544 52.851 55.300 0.158 0.000 0.778 15 M CB 0.576 33.227 32.600 0.085 0.000 1.380 15 M HN -0.085 nan 8.290 nan 0.000 0.508 16 P HA 0.334 nan 4.420 nan 0.000 0.272 16 P C -0.472 176.928 177.300 0.167 0.000 1.223 16 P CA -0.180 63.022 63.100 0.171 0.000 0.784 16 P CB 1.643 33.413 31.700 0.118 0.000 0.923 17 V N 3.076 123.067 119.914 0.129 0.000 2.789 17 V HA 0.342 4.502 4.120 0.066 0.000 0.311 17 V C 0.362 176.516 176.094 0.099 0.000 1.073 17 V CA -0.769 61.578 62.300 0.077 0.000 0.921 17 V CB 2.001 33.819 31.823 -0.010 0.000 1.009 17 V HN 0.368 nan 8.190 nan 0.000 0.426 18 I N 4.428 125.053 120.570 0.092 0.000 2.312 18 I HA 0.318 4.527 4.170 0.066 0.000 0.291 18 I C -0.728 175.474 176.117 0.142 0.000 1.031 18 I CA 0.007 61.373 61.300 0.109 0.000 1.293 18 I CB 0.583 38.627 38.000 0.072 0.000 1.403 18 I HN 0.507 nan 8.210 nan 0.000 0.484 19 F N 7.211 127.175 119.950 0.022 0.000 2.411 19 F HA 0.444 5.010 4.527 0.065 0.000 0.352 19 F C -0.183 175.648 175.800 0.052 0.000 1.123 19 F CA -0.570 57.430 58.000 0.000 0.000 1.044 19 F CB 0.736 39.691 39.000 -0.075 0.000 1.135 19 F HN 0.389 nan 8.300 nan 0.000 0.461 20 N N 5.397 123.709 118.700 -0.647 0.000 2.476 20 N HA 0.113 4.892 4.740 0.066 0.000 0.257 20 N C 0.370 175.571 175.510 -0.514 0.000 0.970 20 N CA -0.327 52.498 53.050 -0.375 0.000 0.938 20 N CB 0.922 39.296 38.487 -0.188 0.000 1.144 20 N HN 0.770 nan 8.380 nan 0.000 0.500 21 H N 0.483 119.419 119.070 -0.223 0.000 2.456 21 H HA -0.129 4.467 4.556 0.066 0.000 0.296 21 H C 1.950 177.294 175.328 0.027 0.000 1.079 21 H CA 1.985 58.030 56.048 -0.005 0.000 1.322 21 H CB 0.380 30.235 29.762 0.155 0.000 1.388 21 H HN 0.567 nan 8.280 nan 0.000 0.538 22 S N -0.278 115.465 115.700 0.072 0.000 2.442 22 S HA -0.161 4.348 4.470 0.066 0.000 0.236 22 S C 2.019 176.593 174.600 -0.045 0.000 1.007 22 S CA 1.027 59.242 58.200 0.024 0.000 0.965 22 S CB -0.354 62.846 63.200 0.000 0.000 0.773 22 S HN 0.475 nan 8.310 nan 0.000 0.504 23 S N 0.114 115.733 115.700 -0.135 0.000 2.603 23 S HA 0.149 4.658 4.470 0.066 0.000 0.220 23 S C 0.525 174.835 174.600 -0.484 0.000 0.967 23 S CA 0.081 58.091 58.200 -0.316 0.000 0.920 23 S CB -0.524 62.423 63.200 -0.421 0.000 0.773 23 S HN 0.789 nan 8.310 nan 0.000 0.529 24 H N -0.073 119.012 119.070 0.024 0.000 2.767 24 H HA 0.432 5.028 4.556 0.066 0.000 0.260 24 H C 1.236 176.702 175.328 0.229 0.000 1.172 24 H CA -0.049 56.129 56.048 0.217 0.000 1.048 24 H CB 0.480 30.353 29.762 0.185 0.000 1.697 24 H HN 0.236 nan 8.280 nan 0.000 0.606 25 S N -0.287 115.512 115.700 0.164 0.000 2.442 25 S HA -0.112 4.398 4.470 0.066 0.000 0.236 25 S C 1.787 176.411 174.600 0.040 0.000 1.007 25 S CA 1.142 59.413 58.200 0.117 0.000 0.965 25 S CB 0.033 63.268 63.200 0.057 0.000 0.773 25 S HN 0.341 nan 8.310 nan 0.000 0.504 26 S N 0.120 115.768 115.700 -0.087 0.000 2.593 26 S HA 0.212 4.721 4.470 0.066 0.000 0.217 26 S C -0.091 174.304 174.600 -0.342 0.000 0.966 26 S CA -0.028 58.028 58.200 -0.240 0.000 0.914 26 S CB -0.014 62.976 63.200 -0.349 0.000 0.776 26 S HN 0.483 nan 8.310 nan 0.000 0.523 27 Y N 2.044 122.397 120.300 0.089 0.000 2.352 27 Y HA 0.379 4.970 4.550 0.068 0.000 0.326 27 Y C 0.744 176.703 175.900 0.099 0.000 1.166 27 Y CA -1.189 56.967 58.100 0.093 0.000 1.182 27 Y CB 0.558 39.088 38.460 0.118 0.000 1.216 27 Y HN -0.028 nan 8.280 nan 0.000 0.474 28 Q N 0.830 120.772 119.800 0.238 0.000 2.392 28 Q HA 0.009 4.388 4.340 0.066 0.000 0.262 28 Q C 1.024 177.143 176.000 0.198 0.000 1.003 28 Q CA 0.020 55.926 55.803 0.171 0.000 0.888 28 Q CB 0.957 29.773 28.738 0.129 0.000 1.260 28 Q HN 0.968 nan 8.270 nan 0.000 0.435 29 C N 1.284 120.696 119.300 0.187 0.000 2.401 29 C HA -0.193 4.306 4.460 0.066 0.000 0.276 29 C C 2.273 177.396 174.990 0.222 0.000 1.233 29 C CA 1.062 60.226 59.018 0.244 0.000 1.753 29 C CB -1.287 26.569 27.740 0.193 0.000 2.029 29 C HN 0.919 nan 8.230 nan 0.000 0.478 30 A N 0.487 123.401 122.820 0.156 0.000 2.216 30 A HA -0.114 4.246 4.320 0.066 0.000 0.214 30 A C 1.551 179.198 177.584 0.105 0.000 1.160 30 A CA 1.448 53.563 52.037 0.131 0.000 0.725 30 A CB -0.467 18.597 19.000 0.106 0.000 0.784 30 A HN 0.551 nan 8.150 nan 0.000 0.472 31 D N -0.936 119.520 120.400 0.095 0.000 2.264 31 D HA -0.073 4.606 4.640 0.066 0.000 0.208 31 D C 1.521 177.804 176.300 -0.028 0.000 0.966 31 D CA 1.271 55.299 54.000 0.046 0.000 0.864 31 D CB -0.055 40.785 40.800 0.066 0.000 0.933 31 D HN 0.533 nan 8.370 nan 0.000 0.499 32 C N -1.280 117.981 119.300 -0.066 0.000 2.485 32 C HA 0.110 4.610 4.460 0.066 0.000 0.445 32 C C 1.012 175.856 174.990 -0.244 0.000 1.404 32 C CA -0.389 58.492 59.018 -0.229 0.000 2.577 32 C CB -0.358 27.126 27.740 -0.426 0.000 2.780 32 C HN 0.311 nan 8.230 nan 0.000 0.574 33 H N 2.835 121.879 119.070 -0.043 0.000 2.970 33 H HA 0.140 4.735 4.556 0.066 0.000 0.226 33 H C 0.090 175.359 175.328 -0.098 0.000 1.909 33 H CA 0.250 56.236 56.048 -0.103 0.000 1.388 33 H CB -0.950 28.785 29.762 -0.044 0.000 1.773 33 H HN 0.726 nan 8.280 nan 0.000 0.559 34 H N 0.540 119.650 119.070 0.067 0.000 2.871 34 H HA 0.151 4.745 4.556 0.064 0.000 0.355 34 H C -2.428 172.937 175.328 0.062 0.000 1.092 34 H CA -2.037 54.041 56.048 0.051 0.000 1.420 34 H CB 0.092 29.867 29.762 0.022 0.000 1.400 34 H HN 0.213 nan 8.280 nan 0.000 0.604 35 P HA 0.060 nan 4.420 nan 0.000 0.270 35 P C -0.699 176.709 177.300 0.180 0.000 1.223 35 P CA -0.405 62.763 63.100 0.113 0.000 0.785 35 P CB 1.042 32.796 31.700 0.090 0.000 0.923 36 V N 1.991 121.964 119.914 0.099 0.000 2.577 36 V HA 0.178 4.337 4.120 0.066 0.000 0.303 36 V C -0.101 176.028 176.094 0.057 0.000 1.042 36 V CA -0.374 61.987 62.300 0.101 0.000 0.872 36 V CB 1.200 33.071 31.823 0.080 0.000 0.998 36 V HN 0.625 nan 8.190 nan 0.000 0.423 37 D N 3.789 124.219 120.400 0.050 0.000 2.837 37 D HA -0.189 4.490 4.640 0.066 0.000 0.230 37 D C 1.302 177.619 176.300 0.028 0.000 1.152 37 D CA 1.912 55.931 54.000 0.032 0.000 0.736 37 D CB -1.118 39.698 40.800 0.026 0.000 1.084 37 D HN 1.547 nan 8.370 nan 0.000 0.429 38 G N -0.785 108.035 108.800 0.034 0.000 2.148 38 G HA2 -0.363 3.636 3.960 0.066 0.000 0.254 38 G HA3 -0.363 3.636 3.960 0.066 0.000 0.254 38 G C 0.224 175.139 174.900 0.026 0.000 0.981 38 G CA 0.843 45.960 45.100 0.029 0.000 0.670 38 G HN 0.511 nan 8.290 nan 0.000 0.528 39 K N 0.185 120.601 120.400 0.027 0.000 2.328 39 K HA 0.474 4.833 4.320 0.066 0.000 0.246 39 K C -0.077 176.534 176.600 0.018 0.000 0.955 39 K CA -1.068 55.230 56.287 0.019 0.000 0.817 39 K CB 1.432 33.939 32.500 0.013 0.000 1.208 39 K HN 0.067 nan 8.250 nan 0.000 0.432 40 E N 1.705 121.911 120.200 0.010 0.000 2.481 40 E HA -0.100 4.289 4.350 0.066 0.000 0.263 40 E C -0.481 176.112 176.600 -0.011 0.000 0.992 40 E CA 0.492 56.894 56.400 0.002 0.000 0.938 40 E CB 0.327 30.023 29.700 -0.008 0.000 0.933 40 E HN 0.432 nan 8.360 nan 0.000 0.453 41 N N 3.124 121.812 118.700 -0.021 0.000 2.609 41 N HA 0.144 4.923 4.740 0.066 0.000 0.268 41 N C -0.822 174.663 175.510 -0.043 0.000 1.106 41 N CA -0.202 52.825 53.050 -0.038 0.000 0.823 41 N CB 0.283 38.726 38.487 -0.072 0.000 1.263 41 N HN 0.337 nan 8.380 nan 0.000 0.533 42 L N 1.367 122.545 121.223 -0.074 0.000 2.818 42 L HA 0.539 4.919 4.340 0.066 0.000 0.243 42 L C 0.821 177.670 176.870 -0.035 0.000 1.185 42 L CA -0.479 54.269 54.840 -0.153 0.000 0.988 42 L CB 0.004 41.917 42.059 -0.242 0.000 1.292 42 L HN 0.501 nan 8.230 nan 0.000 0.519 43 A N 0.459 123.283 122.820 0.007 0.000 2.386 43 A HA 0.279 4.639 4.320 0.066 0.000 0.248 43 A C 0.340 177.964 177.584 0.067 0.000 1.082 43 A CA -0.312 51.740 52.037 0.026 0.000 0.789 43 A CB 0.348 19.357 19.000 0.015 0.000 1.025 43 A HN 0.082 nan 8.150 nan 0.000 0.490 44 K N 0.826 121.266 120.400 0.066 0.000 2.489 44 K HA 0.015 4.375 4.320 0.066 0.000 0.278 44 K C 1.106 177.772 176.600 0.111 0.000 1.000 44 K CA 0.068 56.407 56.287 0.088 0.000 1.012 44 K CB 0.301 32.846 32.500 0.075 0.000 0.903 44 K HN 0.756 nan 8.250 nan 0.000 0.485 45 C N 1.561 120.949 119.300 0.147 0.000 2.413 45 C HA -0.138 4.362 4.460 0.066 0.000 0.277 45 C C 2.063 177.224 174.990 0.285 0.000 1.265 45 C CA 0.987 60.145 59.018 0.233 0.000 1.752 45 C CB -0.884 26.984 27.740 0.212 0.000 1.998 45 C HN 0.837 nan 8.230 nan 0.000 0.489 46 A N -0.008 122.944 122.820 0.218 0.000 2.327 46 A HA 0.211 4.570 4.320 0.066 0.000 0.228 46 A C 0.804 178.442 177.584 0.090 0.000 1.275 46 A CA 0.194 52.300 52.037 0.115 0.000 0.875 46 A CB -0.608 18.362 19.000 -0.049 0.000 0.925 46 A HN 0.525 nan 8.150 nan 0.000 0.493 47 T N 2.165 116.767 114.554 0.080 0.000 2.933 47 T HA 0.289 4.678 4.350 0.066 0.000 0.306 47 T C 0.862 175.585 174.700 0.038 0.000 1.045 47 T CA 0.534 62.664 62.100 0.050 0.000 1.143 47 T CB 0.364 69.254 68.868 0.038 0.000 1.003 47 T HN 0.705 nan 8.240 nan 0.000 0.540 48 A N 2.741 125.579 122.820 0.030 0.000 2.580 48 A HA 0.420 4.779 4.320 0.066 0.000 0.244 48 A C 1.716 179.296 177.584 -0.007 0.000 1.045 48 A CA 0.385 52.430 52.037 0.013 0.000 0.761 48 A CB -0.958 18.046 19.000 0.007 0.000 0.962 48 A HN 1.713 nan 8.150 nan 0.000 0.512 49 G N 0.635 109.414 108.800 -0.036 0.000 2.241 49 G HA2 -0.309 3.690 3.960 0.066 0.000 0.244 49 G HA3 -0.309 3.690 3.960 0.066 0.000 0.244 49 G C 0.804 175.721 174.900 0.029 0.000 0.998 49 G CA 0.522 45.592 45.100 -0.050 0.000 0.621 49 G HN 1.070 nan 8.290 nan 0.000 0.519 50 C N -0.148 119.161 119.300 0.015 0.000 2.131 50 C HA 0.559 5.059 4.460 0.066 0.000 0.077 50 C C 1.118 176.048 174.990 -0.100 0.000 2.551 50 C CA 0.005 58.972 59.018 -0.086 0.000 1.751 50 C CB -0.492 27.190 27.740 -0.097 0.000 2.559 50 C HN 0.487 nan 8.230 nan 0.000 0.278 51 H N 1.982 121.132 119.070 0.134 0.000 2.680 51 H HA 0.152 4.746 4.556 0.063 0.000 0.224 51 H C -0.224 175.091 175.328 -0.022 0.000 1.866 51 H CA 0.238 56.346 56.048 0.101 0.000 1.302 51 H CB -0.626 29.207 29.762 0.118 0.000 1.709 51 H HN 0.661 nan 8.280 nan 0.000 0.537 52 D N -0.368 120.035 120.400 0.005 0.000 2.395 52 D HA 0.002 4.681 4.640 0.066 0.000 0.213 52 D C 0.367 176.569 176.300 -0.163 0.000 1.110 52 D CA -0.170 53.778 54.000 -0.087 0.000 0.835 52 D CB 0.300 41.118 40.800 0.030 0.000 0.965 52 D HN 0.008 nan 8.370 nan 0.000 0.505 53 V N 1.470 121.273 119.914 -0.184 0.000 2.383 53 V HA 0.213 4.373 4.120 0.066 0.000 0.275 53 V C 0.271 176.232 176.094 -0.221 0.000 1.036 53 V CA -0.490 61.763 62.300 -0.079 0.000 0.889 53 V CB 0.884 32.727 31.823 0.035 0.000 0.985 53 V HN -0.041 nan 8.190 nan 0.000 0.459 54 F N 0.758 120.770 119.950 0.104 0.000 2.727 54 F HA 0.215 4.766 4.527 0.039 0.000 0.302 54 F C 1.257 177.111 175.800 0.091 0.000 1.097 54 F CA -0.401 57.673 58.000 0.124 0.000 1.330 54 F CB 0.268 39.307 39.000 0.064 0.000 1.084 54 F HN 0.472 nan 8.300 nan 0.000 0.578 55 D N 1.489 121.987 120.400 0.164 0.000 2.412 55 D HA -0.033 4.646 4.640 0.066 0.000 0.257 55 D C 1.068 177.381 176.300 0.022 0.000 1.217 55 D CA 0.445 54.489 54.000 0.073 0.000 0.897 55 D CB 0.833 41.663 40.800 0.049 0.000 1.132 55 D HN 0.196 nan 8.370 nan 0.000 0.493 56 K N 2.950 123.298 120.400 -0.088 0.000 2.209 56 K HA -0.165 4.195 4.320 0.066 0.000 0.204 56 K C 2.080 178.554 176.600 -0.210 0.000 1.048 56 K CA 1.555 57.646 56.287 -0.327 0.000 0.940 56 K CB 0.003 32.125 32.500 -0.630 0.000 0.729 56 K HN 0.416 nan 8.250 nan 0.000 0.451 57 K N 1.683 122.017 120.400 -0.109 0.000 2.296 57 K HA -0.081 4.278 4.320 0.066 0.000 0.200 57 K C 0.646 177.240 176.600 -0.009 0.000 1.048 57 K CA 1.084 57.337 56.287 -0.057 0.000 0.966 57 K CB -0.503 31.972 32.500 -0.043 0.000 0.754 57 K HN 0.223 nan 8.250 nan 0.000 0.466 58 D N 0.429 120.837 120.400 0.013 0.000 2.417 58 D HA 0.076 4.755 4.640 0.066 0.000 0.250 58 D C -0.326 176.005 176.300 0.052 0.000 1.166 58 D CA 0.251 54.274 54.000 0.039 0.000 0.881 58 D CB 0.881 41.714 40.800 0.055 0.000 1.164 58 D HN 0.209 nan 8.370 nan 0.000 0.467 59 K N 1.381 121.807 120.400 0.042 0.000 2.478 59 K HA 0.089 4.448 4.320 0.066 0.000 0.205 59 K C 0.428 177.045 176.600 0.029 0.000 1.033 59 K CA -0.480 55.830 56.287 0.039 0.000 1.091 59 K CB 0.902 33.418 32.500 0.027 0.000 0.844 59 K HN 0.333 nan 8.250 nan 0.000 0.507 60 S N -1.023 114.703 115.700 0.042 0.000 2.634 60 S HA 0.055 4.564 4.470 0.066 0.000 0.261 60 S C 1.392 175.994 174.600 0.004 0.000 1.271 60 S CA -0.696 57.522 58.200 0.031 0.000 0.985 60 S CB 1.330 64.579 63.200 0.080 0.000 0.968 60 S HN -0.055 nan 8.310 nan 0.000 0.568 61 V N 1.181 121.045 119.914 -0.082 0.000 2.720 61 V HA -0.133 4.027 4.120 0.066 0.000 0.256 61 V C 1.783 177.814 176.094 -0.105 0.000 1.082 61 V CA 1.725 63.944 62.300 -0.135 0.000 1.101 61 V CB -1.248 30.423 31.823 -0.253 0.000 0.693 61 V HN 0.906 nan 8.190 nan 0.000 0.479 62 H N -0.711 118.404 119.070 0.075 0.000 2.539 62 H HA 0.207 4.801 4.556 0.063 0.000 0.267 62 H C 1.490 176.873 175.328 0.091 0.000 0.982 62 H CA 0.697 56.779 56.048 0.057 0.000 1.146 62 H CB 0.083 29.843 29.762 -0.004 0.000 1.382 62 H HN 0.453 nan 8.280 nan 0.000 0.577 63 S N 0.954 116.757 115.700 0.171 0.000 2.481 63 S HA -0.075 4.435 4.470 0.066 0.000 0.282 63 S C 1.181 175.842 174.600 0.101 0.000 1.243 63 S CA -0.445 57.823 58.200 0.114 0.000 1.078 63 S CB 0.095 63.353 63.200 0.098 0.000 0.916 63 S HN 0.327 nan 8.310 nan 0.000 0.495 64 Y N 6.194 126.415 120.300 -0.131 0.000 2.242 64 Y HA -0.122 4.449 4.550 0.036 0.000 0.291 64 Y C 1.668 177.552 175.900 -0.027 0.000 1.137 64 Y CA 1.877 59.873 58.100 -0.174 0.000 1.181 64 Y CB -0.617 37.535 38.460 -0.513 0.000 0.989 64 Y HN 0.944 nan 8.280 nan 0.000 0.527 65 Y N 1.091 121.407 120.300 0.027 0.000 2.181 65 Y HA -0.265 4.309 4.550 0.039 0.000 0.288 65 Y C 2.662 178.589 175.900 0.044 0.000 1.146 65 Y CA 2.347 60.498 58.100 0.086 0.000 1.164 65 Y CB -0.286 38.225 38.460 0.085 0.000 0.982 65 Y HN 0.097 nan 8.280 nan 0.000 0.515 66 K N 0.780 121.225 120.400 0.075 0.000 2.057 66 K HA -0.176 4.184 4.320 0.066 0.000 0.206 66 K C 1.958 178.448 176.600 -0.184 0.000 1.050 66 K CA 1.897 58.175 56.287 -0.016 0.000 0.935 66 K CB -0.512 31.999 32.500 0.019 0.000 0.715 66 K HN 0.608 nan 8.250 nan 0.000 0.439 67 I N -1.790 118.607 120.570 -0.288 0.000 2.756 67 I HA -0.117 4.093 4.170 0.066 0.000 0.262 67 I C 1.662 177.501 176.117 -0.463 0.000 1.225 67 I CA 1.052 62.106 61.300 -0.410 0.000 1.472 67 I CB -0.062 37.564 38.000 -0.623 0.000 1.094 67 I HN 0.060 nan 8.210 nan 0.000 0.454 68 I N 0.134 120.376 120.570 -0.546 0.000 2.810 68 I HA -0.038 4.171 4.170 0.066 0.000 0.262 68 I C 1.821 177.509 176.117 -0.715 0.000 1.131 68 I CA 0.795 61.665 61.300 -0.716 0.000 1.453 68 I CB -0.079 37.350 38.000 -0.953 0.000 1.161 68 I HN 0.149 nan 8.210 nan 0.000 0.444 69 H N -1.161 117.619 119.070 -0.482 0.000 2.740 69 H HA 0.162 4.760 4.556 0.070 0.000 0.265 69 H C 0.306 175.497 175.328 -0.229 0.000 0.978 69 H CA -0.292 55.504 56.048 -0.421 0.000 1.198 69 H CB 0.275 29.581 29.762 -0.761 0.000 1.467 69 H HN 0.048 nan 8.280 nan 0.000 0.511 70 D N 1.263 121.605 120.400 -0.097 0.000 2.458 70 D HA -0.028 4.652 4.640 0.066 0.000 0.243 70 D C 0.811 177.080 176.300 -0.051 0.000 1.146 70 D CA 0.173 54.148 54.000 -0.042 0.000 0.877 70 D CB 0.858 41.627 40.800 -0.051 0.000 1.176 70 D HN 0.365 nan 8.370 nan 0.000 0.461 71 R N 2.036 122.526 120.500 -0.017 0.000 2.189 71 R HA -0.043 4.337 4.340 0.066 0.000 0.218 71 R C 0.194 176.479 176.300 -0.025 0.000 1.074 71 R CA 0.670 56.760 56.100 -0.016 0.000 0.991 71 R CB 0.262 30.566 30.300 0.006 0.000 0.883 71 R HN 0.143 nan 8.270 nan 0.000 0.457 72 K N -0.222 120.161 120.400 -0.029 0.000 2.378 72 K HA 0.555 4.915 4.320 0.066 0.000 0.252 72 K C -1.414 175.158 176.600 -0.046 0.000 0.931 72 K CA -0.320 55.949 56.287 -0.031 0.000 0.794 72 K CB 2.401 34.889 32.500 -0.019 0.000 1.181 72 K HN 0.032 nan 8.250 nan 0.000 0.425 73 A N 1.299 124.089 122.820 -0.050 0.000 2.475 73 A HA 0.645 5.005 4.320 0.066 0.000 0.301 73 A C -0.150 177.404 177.584 -0.050 0.000 1.059 73 A CA -0.503 51.497 52.037 -0.063 0.000 0.710 73 A CB 1.568 20.516 19.000 -0.085 0.000 1.288 73 A HN 0.632 nan 8.150 nan 0.000 0.408 74 T N -0.193 114.329 114.554 -0.053 0.000 3.182 74 T HA 0.061 4.451 4.350 0.066 0.000 0.244 74 T C 1.998 176.670 174.700 -0.045 0.000 0.981 74 T CA 1.506 63.581 62.100 -0.042 0.000 1.182 74 T CB -0.277 68.569 68.868 -0.037 0.000 1.043 74 T HN 0.906 nan 8.240 nan 0.000 0.424 75 T N 0.219 114.737 114.554 -0.060 0.000 2.901 75 T HA 0.244 4.634 4.350 0.066 0.000 0.252 75 T C 0.597 175.255 174.700 -0.070 0.000 1.035 75 T CA 0.238 62.300 62.100 -0.064 0.000 1.142 75 T CB -0.264 68.553 68.868 -0.085 0.000 0.869 75 T HN 0.130 nan 8.240 nan 0.000 0.442 76 V N 1.779 121.637 119.914 -0.094 0.000 2.577 76 V HA 0.759 4.918 4.120 0.066 0.000 0.303 76 V C 0.283 176.309 176.094 -0.112 0.000 1.042 76 V CA -1.705 60.538 62.300 -0.094 0.000 0.872 76 V CB 1.176 32.931 31.823 -0.113 0.000 0.998 76 V HN 0.709 nan 8.190 nan 0.000 0.423 77 A N 3.501 126.255 122.820 -0.112 0.000 2.483 77 A HA 0.555 4.914 4.320 0.066 0.000 0.238 77 A C 0.754 178.224 177.584 -0.189 0.000 1.070 77 A CA 0.567 52.521 52.037 -0.138 0.000 0.770 77 A CB 0.133 19.045 19.000 -0.146 0.000 1.008 77 A HN 1.117 nan 8.150 nan 0.000 0.497 78 T N -1.354 113.080 114.554 -0.201 0.000 2.936 78 T HA 0.333 4.723 4.350 0.066 0.000 0.282 78 T C 1.264 175.782 174.700 -0.304 0.000 1.003 78 T CA -0.120 61.818 62.100 -0.270 0.000 1.005 78 T CB 0.653 69.365 68.868 -0.258 0.000 1.097 78 T HN 0.652 nan 8.240 nan 0.000 0.532 79 C N 0.795 119.850 119.300 -0.408 0.000 2.398 79 C HA -0.095 4.404 4.460 0.066 0.000 0.276 79 C C 2.728 177.429 174.990 -0.481 0.000 1.222 79 C CA 0.979 59.691 59.018 -0.510 0.000 1.746 79 C CB -1.508 25.866 27.740 -0.609 0.000 2.039 79 C HN 0.963 nan 8.230 nan 0.000 0.470 80 M N 2.747 122.130 119.600 -0.361 0.000 2.132 80 M HA -0.097 4.422 4.480 0.066 0.000 0.263 80 M C 2.493 178.733 176.300 -0.099 0.000 1.065 80 M CA 2.367 57.546 55.300 -0.202 0.000 1.122 80 M CB -0.679 31.831 32.600 -0.150 0.000 1.365 80 M HN 0.484 nan 8.290 nan 0.000 0.411 81 S N -1.285 114.346 115.700 -0.115 0.000 2.382 81 S HA -0.180 4.329 4.470 0.066 0.000 0.228 81 S C 2.319 176.898 174.600 -0.035 0.000 1.027 81 S CA 1.218 59.379 58.200 -0.065 0.000 0.991 81 S CB -1.682 61.472 63.200 -0.077 0.000 0.823 81 S HN 0.714 nan 8.310 nan 0.000 0.469 82 C N 1.748 121.018 119.300 -0.050 0.000 2.466 82 C HA 0.073 4.572 4.460 0.066 0.000 0.278 82 C C 2.598 177.657 174.990 0.115 0.000 1.288 82 C CA 0.824 59.843 59.018 0.002 0.000 1.722 82 C CB -1.653 26.050 27.740 -0.062 0.000 2.017 82 C HN 0.704 nan 8.230 nan 0.000 0.488 83 H N -0.186 118.852 119.070 -0.053 0.000 2.423 83 H HA -0.067 4.531 4.556 0.069 0.000 0.297 83 H C 2.196 177.513 175.328 -0.018 0.000 1.075 83 H CA 1.437 57.469 56.048 -0.026 0.000 1.342 83 H CB -0.046 29.699 29.762 -0.029 0.000 1.395 83 H HN 0.448 nan 8.280 nan 0.000 0.530 84 L N 0.622 121.905 121.223 0.101 0.000 2.046 84 L HA -0.200 4.180 4.340 0.066 0.000 0.208 84 L C 2.671 179.561 176.870 0.035 0.000 1.077 84 L CA 1.356 56.227 54.840 0.051 0.000 0.747 84 L CB -0.288 41.788 42.059 0.029 0.000 0.896 84 L HN 0.374 nan 8.230 nan 0.000 0.432 85 E N 0.286 120.506 120.200 0.034 0.000 2.072 85 E HA -0.240 4.149 4.350 0.066 0.000 0.191 85 E C 2.192 178.807 176.600 0.025 0.000 0.985 85 E CA 1.183 57.600 56.400 0.027 0.000 0.801 85 E CB -0.008 29.709 29.700 0.029 0.000 0.750 85 E HN 0.451 nan 8.360 nan 0.000 0.452 86 A N 0.962 123.797 122.820 0.026 0.000 1.969 86 A HA -0.016 4.343 4.320 0.066 0.000 0.218 86 A C 2.306 179.879 177.584 -0.018 0.000 1.169 86 A CA 1.584 53.622 52.037 0.002 0.000 0.635 86 A CB -0.520 18.463 19.000 -0.029 0.000 0.810 86 A HN 0.409 nan 8.150 nan 0.000 0.445 87 A N -1.375 121.437 122.820 -0.013 0.000 1.970 87 A HA 0.391 4.750 4.320 0.066 0.000 0.216 87 A C 2.118 179.699 177.584 -0.004 0.000 1.170 87 A CA 1.591 53.619 52.037 -0.015 0.000 0.645 87 A CB -1.181 17.818 19.000 -0.002 0.000 0.816 87 A HN 1.882 nan 8.150 nan 0.000 0.447 88 G N -0.960 107.842 108.800 0.004 0.000 2.622 88 G HA2 -0.368 3.631 3.960 0.066 0.000 0.307 88 G HA3 -0.368 3.631 3.960 0.066 0.000 0.307 88 G C 1.228 176.132 174.900 0.006 0.000 1.226 88 G CA 0.960 46.063 45.100 0.005 0.000 0.997 88 G HN 0.940 nan 8.290 nan 0.000 0.551 89 S N 1.216 116.918 115.700 0.004 0.000 2.502 89 S HA 0.174 4.684 4.470 0.066 0.000 0.215 89 S C 0.703 175.305 174.600 0.003 0.000 1.009 89 S CA 0.999 59.202 58.200 0.004 0.000 0.908 89 S CB -0.277 62.926 63.200 0.004 0.000 0.801 89 S HN 0.888 nan 8.310 nan 0.000 0.505 90 D N 0.826 121.226 120.400 0.001 0.000 2.304 90 D HA 0.141 4.821 4.640 0.066 0.000 0.250 90 D C 0.536 176.837 176.300 0.001 0.000 1.107 90 D CA -0.209 53.791 54.000 -0.000 0.000 0.885 90 D CB 1.182 41.979 40.800 -0.004 0.000 1.192 90 D HN -0.144 nan 8.370 nan 0.000 0.436 91 K N 1.359 121.761 120.400 0.003 0.000 2.063 91 K HA -0.130 4.229 4.320 0.066 0.000 0.208 91 K C 1.309 177.912 176.600 0.006 0.000 1.048 91 K CA 1.429 57.720 56.287 0.006 0.000 0.928 91 K CB -0.004 32.500 32.500 0.006 0.000 0.713 91 K HN 0.410 nan 8.250 nan 0.000 0.442 92 D N 0.231 120.632 120.400 0.001 0.000 2.097 92 D HA -0.099 4.580 4.640 0.066 0.000 0.197 92 D C 1.854 178.151 176.300 -0.005 0.000 0.984 92 D CA 0.934 54.933 54.000 -0.001 0.000 0.826 92 D CB -0.140 40.657 40.800 -0.005 0.000 0.973 92 D HN 0.088 nan 8.370 nan 0.000 0.460 93 L N 0.548 121.765 121.223 -0.011 0.000 2.083 93 L HA -0.149 4.230 4.340 0.066 0.000 0.209 93 L C 2.327 179.192 176.870 -0.009 0.000 1.083 93 L CA 1.081 55.909 54.840 -0.021 0.000 0.752 93 L CB -0.206 41.836 42.059 -0.029 0.000 0.899 93 L HN 0.000 nan 8.230 nan 0.000 0.433 94 K N -0.134 120.269 120.400 0.005 0.000 2.057 94 K HA -0.210 4.150 4.320 0.066 0.000 0.207 94 K C 2.233 178.850 176.600 0.029 0.000 1.049 94 K CA 1.100 57.399 56.287 0.020 0.000 0.931 94 K CB -0.113 32.399 32.500 0.020 0.000 0.714 94 K HN 0.100 nan 8.250 nan 0.000 0.440 95 K N 1.681 122.095 120.400 0.023 0.000 2.026 95 K HA -0.201 4.158 4.320 0.066 0.000 0.208 95 K C 1.722 178.342 176.600 0.033 0.000 1.048 95 K CA 1.742 58.047 56.287 0.029 0.000 0.929 95 K CB 0.064 32.577 32.500 0.022 0.000 0.713 95 K HN 0.201 nan 8.250 nan 0.000 0.439 96 E N 0.030 120.241 120.200 0.018 0.000 2.107 96 E HA -0.069 4.320 4.350 0.066 0.000 0.191 96 E C 1.942 178.556 176.600 0.024 0.000 0.982 96 E CA 0.894 57.301 56.400 0.012 0.000 0.809 96 E CB 0.162 29.854 29.700 -0.014 0.000 0.756 96 E HN 0.268 nan 8.360 nan 0.000 0.459 97 L N -0.506 120.731 121.223 0.025 0.000 2.575 97 L HA 0.115 4.494 4.340 0.066 0.000 0.228 97 L C 2.015 179.000 176.870 0.192 0.000 1.075 97 L CA 0.909 55.790 54.840 0.068 0.000 0.867 97 L CB 0.427 42.419 42.059 -0.112 0.000 1.097 97 L HN 0.191 nan 8.230 nan 0.000 0.485 98 T N -4.186 110.435 114.554 0.111 0.000 2.986 98 T HA 0.203 4.593 4.350 0.066 0.000 0.264 98 T C 0.976 175.734 174.700 0.097 0.000 0.964 98 T CA 0.206 62.369 62.100 0.104 0.000 0.895 98 T CB 0.247 69.162 68.868 0.080 0.000 1.163 98 T HN 0.079 nan 8.240 nan 0.000 0.517 99 G N 0.147 109.003 108.800 0.093 0.000 2.527 99 G HA2 0.353 4.352 3.960 0.066 0.000 0.248 99 G HA3 0.353 4.352 3.960 0.066 0.000 0.248 99 G C 0.952 175.940 174.900 0.147 0.000 1.231 99 G CA -0.249 44.910 45.100 0.098 0.000 0.838 99 G HN 0.422 nan 8.290 nan 0.000 0.570 100 C N -0.074 119.310 119.300 0.139 0.000 2.468 100 C HA 0.276 4.776 4.460 0.066 0.000 0.277 100 C C 0.993 176.080 174.990 0.161 0.000 1.400 100 C CA 0.461 59.583 59.018 0.173 0.000 1.770 100 C CB -0.944 26.852 27.740 0.092 0.000 1.905 100 C HN 0.619 nan 8.230 nan 0.000 0.519 101 K N -0.219 120.256 120.400 0.126 0.000 2.551 101 K HA 0.327 4.686 4.320 0.066 0.000 0.269 101 K C -0.241 176.416 176.600 0.095 0.000 0.949 101 K CA -0.428 55.924 56.287 0.109 0.000 0.849 101 K CB 0.680 33.214 32.500 0.056 0.000 1.411 101 K HN -0.119 nan 8.250 nan 0.000 0.432 102 K N -0.596 119.857 120.400 0.089 0.000 3.341 102 K HA -0.130 4.230 4.320 0.066 0.000 0.305 102 K C -0.523 176.117 176.600 0.067 0.000 1.270 102 K CA 1.376 57.703 56.287 0.066 0.000 0.897 102 K CB -2.611 29.919 32.500 0.049 0.000 1.264 102 K HN 0.850 nan 8.250 nan 0.000 0.468 103 S N -0.743 115.010 115.700 0.089 0.000 2.745 103 S HA 0.475 4.985 4.470 0.066 0.000 0.292 103 S C 1.120 175.756 174.600 0.060 0.000 1.133 103 S CA -0.910 57.334 58.200 0.074 0.000 0.998 103 S CB 2.140 65.394 63.200 0.091 0.000 1.087 103 S HN 0.139 nan 8.310 nan 0.000 0.551 104 K N -0.387 120.038 120.400 0.043 0.000 2.283 104 K HA 0.003 4.363 4.320 0.066 0.000 0.202 104 K C 1.829 178.442 176.600 0.021 0.000 1.048 104 K CA 1.036 57.342 56.287 0.031 0.000 0.948 104 K CB -0.524 31.988 32.500 0.019 0.000 0.742 104 K HN 0.594 nan 8.250 nan 0.000 0.458 105 C N -0.032 119.262 119.300 -0.010 0.000 2.518 105 C HA -0.023 4.476 4.460 0.066 0.000 0.279 105 C C 1.080 175.951 174.990 -0.198 0.000 1.279 105 C CA 0.189 59.117 59.018 -0.151 0.000 1.703 105 C CB -0.515 27.046 27.740 -0.298 0.000 2.072 105 C HN 0.391 nan 8.230 nan 0.000 0.487 106 H N 0.311 119.426 119.070 0.074 0.000 2.539 106 H HA 0.333 4.937 4.556 0.080 0.000 0.247 106 H C -2.507 172.856 175.328 0.058 0.000 1.363 106 H CA -1.916 54.175 56.048 0.072 0.000 1.371 106 H CB -0.113 29.698 29.762 0.082 0.000 1.438 106 H HN 0.311 nan 8.280 nan 0.000 0.523 107 P HA 0.000 nan 4.420 nan 0.000 0.216 107 P CA 0.000 63.158 63.100 0.097 0.000 0.800 107 P CB 0.000 31.743 31.700 0.072 0.000 0.726