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 1ynj_1_K DATA FIRST_RESID 1 DATA SEQUENCE MAEPGIDKLF GMVDSKYRLT VVVAKRAQQL LRHRFKNTVL EPEERPKMRT DATA SEQUENCE LEGLYDDPNA VTWAMKELLT GRLFFGENLV PEDRLQKEME RLYPT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 A N 0.290 123.108 122.820 -0.004 0.000 2.504 2 A HA 0.175 4.495 4.320 0.000 0.000 0.257 2 A C 0.601 178.173 177.584 -0.020 0.000 1.136 2 A CA 0.431 52.464 52.037 -0.007 0.000 0.823 2 A CB 0.288 19.287 19.000 -0.001 0.000 1.085 2 A HN 0.568 nan 8.150 nan 0.000 0.521 3 E N 0.579 120.759 120.200 -0.033 0.000 2.480 3 E HA 0.126 4.476 4.350 0.000 0.000 0.258 3 E C -2.184 174.380 176.600 -0.060 0.000 0.984 3 E CA -1.082 55.287 56.400 -0.052 0.000 0.930 3 E CB -0.081 29.569 29.700 -0.083 0.000 0.936 3 E HN 0.223 nan 8.360 nan 0.000 0.466 4 P HA 0.063 nan 4.420 nan 0.000 0.264 4 P C 0.430 177.694 177.300 -0.061 0.000 1.229 4 P CA 0.443 63.514 63.100 -0.049 0.000 0.780 4 P CB 0.332 32.005 31.700 -0.045 0.000 0.808 5 G N 3.573 112.338 108.800 -0.058 0.000 2.137 5 G HA2 -0.290 3.670 3.960 0.000 0.000 0.237 5 G HA3 -0.290 3.670 3.960 0.000 0.000 0.237 5 G C 0.706 175.551 174.900 -0.091 0.000 1.002 5 G CA 0.000 45.065 45.100 -0.059 0.000 0.702 5 G HN 0.561 nan 8.290 nan 0.000 0.515 6 I N -0.259 120.231 120.570 -0.133 0.000 2.617 6 I HA -0.050 4.120 4.170 0.000 0.000 0.256 6 I C 2.149 178.117 176.117 -0.248 0.000 1.167 6 I CA 1.468 62.605 61.300 -0.271 0.000 1.469 6 I CB -0.101 37.688 38.000 -0.352 0.000 1.098 6 I HN 0.209 nan 8.210 nan 0.000 0.436 7 D N 1.019 121.373 120.400 -0.076 0.000 2.104 7 D HA -0.245 4.395 4.640 0.000 0.000 0.194 7 D C 2.016 178.341 176.300 0.042 0.000 0.994 7 D CA 1.279 55.302 54.000 0.038 0.000 0.830 7 D CB -0.066 40.760 40.800 0.043 0.000 0.959 7 D HN 0.339 nan 8.370 nan 0.000 0.452 8 K N 0.340 120.741 120.400 0.003 0.000 2.057 8 K HA -0.075 4.245 4.320 0.000 0.000 0.207 8 K C 2.409 179.022 176.600 0.021 0.000 1.049 8 K CA 0.503 56.800 56.287 0.017 0.000 0.931 8 K CB -0.094 32.408 32.500 0.002 0.000 0.714 8 K HN 0.115 nan 8.250 nan 0.000 0.440 9 L N -0.361 120.836 121.223 -0.043 0.000 2.056 9 L HA -0.155 4.186 4.340 0.000 0.000 0.207 9 L C 2.223 179.096 176.870 0.006 0.000 1.078 9 L CA 1.310 56.114 54.840 -0.059 0.000 0.749 9 L CB -0.407 41.542 42.059 -0.182 0.000 0.901 9 L HN 0.179 nan 8.230 nan 0.000 0.433 10 F N -0.102 119.841 119.950 -0.011 0.000 2.216 10 F HA -0.164 4.363 4.527 0.000 0.000 0.300 10 F C 2.406 178.194 175.800 -0.020 0.000 1.085 10 F CA 0.630 58.611 58.000 -0.033 0.000 1.326 10 F CB -0.366 38.609 39.000 -0.042 0.000 1.027 10 F HN 0.130 nan 8.300 nan 0.000 0.497 11 G N -0.582 108.334 108.800 0.193 0.000 2.511 11 G HA2 -0.156 3.804 3.960 0.000 0.000 0.217 11 G HA3 -0.156 3.804 3.960 0.000 0.000 0.217 11 G C 1.569 176.537 174.900 0.113 0.000 1.133 11 G CA 0.109 45.281 45.100 0.120 0.000 0.792 11 G HN 0.201 nan 8.290 nan 0.000 0.539 12 M N 0.398 120.076 119.600 0.131 0.000 2.358 12 M HA 0.041 4.521 4.480 0.000 0.000 0.264 12 M C 0.767 177.183 176.300 0.192 0.000 1.064 12 M CA 0.760 56.168 55.300 0.179 0.000 1.093 12 M CB -0.215 32.524 32.600 0.231 0.000 1.401 12 M HN 0.162 nan 8.290 nan 0.000 0.440 13 V N -3.081 116.891 119.914 0.097 0.000 3.074 13 V HA 0.288 4.408 4.120 0.000 0.000 0.314 13 V C 0.557 176.659 176.094 0.012 0.000 1.117 13 V CA -0.949 61.355 62.300 0.007 0.000 1.014 13 V CB 1.366 33.109 31.823 -0.133 0.000 1.057 13 V HN 0.210 nan 8.190 nan 0.000 0.438 14 D N 0.935 121.331 120.400 -0.007 0.000 2.103 14 D HA -0.123 4.517 4.640 0.000 0.000 0.199 14 D C 1.488 177.770 176.300 -0.030 0.000 0.978 14 D CA 1.797 55.794 54.000 -0.004 0.000 0.829 14 D CB 0.216 41.021 40.800 0.008 0.000 0.981 14 D HN 0.605 nan 8.370 nan 0.000 0.464 15 S N -0.653 115.024 115.700 -0.039 0.000 2.855 15 S HA 0.171 4.641 4.470 0.000 0.000 0.249 15 S C 0.879 175.394 174.600 -0.141 0.000 1.033 15 S CA 0.351 58.520 58.200 -0.053 0.000 1.038 15 S CB -0.381 62.837 63.200 0.031 0.000 0.960 15 S HN 0.439 nan 8.310 nan 0.000 0.548 16 K N -0.268 120.053 120.400 -0.132 0.000 7.382 16 K HA -0.365 3.955 4.320 0.000 0.000 0.476 16 K C 0.233 176.773 176.600 -0.099 0.000 0.371 16 K CA 2.409 58.606 56.287 -0.150 0.000 1.942 16 K CB -1.968 30.221 32.500 -0.518 0.000 0.717 16 K HN 0.426 nan 8.250 nan 0.000 0.835 17 Y N 0.977 121.287 120.300 0.016 0.000 2.224 17 Y HA -0.027 4.523 4.550 0.000 0.000 0.289 17 Y C 2.959 178.850 175.900 -0.014 0.000 1.146 17 Y CA 1.877 59.984 58.100 0.011 0.000 1.182 17 Y CB -0.631 37.825 38.460 -0.006 0.000 0.983 17 Y HN 0.308 nan 8.280 nan 0.000 0.524 18 R N 0.202 120.753 120.500 0.084 0.000 2.113 18 R HA -0.243 4.097 4.340 0.000 0.000 0.244 18 R C 2.186 178.432 176.300 -0.091 0.000 1.142 18 R CA 1.757 57.835 56.100 -0.036 0.000 0.953 18 R CB -0.728 29.501 30.300 -0.118 0.000 0.860 18 R HN 0.356 nan 8.270 nan 0.000 0.438 19 L N 0.453 121.636 121.223 -0.067 0.000 1.956 19 L HA -0.238 4.102 4.340 0.000 0.000 0.216 19 L C 1.960 178.827 176.870 -0.006 0.000 1.073 19 L CA 2.500 57.307 54.840 -0.055 0.000 0.762 19 L CB -1.081 40.998 42.059 0.034 0.000 0.889 19 L HN 0.236 nan 8.230 nan 0.000 0.433 20 T N -0.670 113.918 114.554 0.057 0.000 2.565 20 T HA -0.290 4.060 4.350 0.000 0.000 0.265 20 T C 1.904 176.631 174.700 0.046 0.000 1.082 20 T CA 2.438 64.580 62.100 0.070 0.000 1.173 20 T CB -0.847 68.100 68.868 0.132 0.000 0.864 20 T HN 0.257 nan 8.240 nan 0.000 0.425 21 V N 1.149 121.089 119.914 0.045 0.000 2.370 21 V HA -0.199 3.921 4.120 0.000 0.000 0.252 21 V C 2.632 178.738 176.094 0.020 0.000 1.068 21 V CA 1.629 63.946 62.300 0.028 0.000 1.061 21 V CB -0.862 30.975 31.823 0.023 0.000 0.656 21 V HN 0.351 nan 8.190 nan 0.000 0.455 22 V N -0.438 119.474 119.914 -0.003 0.000 2.244 22 V HA -0.207 3.913 4.120 0.000 0.000 0.244 22 V C 2.398 178.528 176.094 0.060 0.000 1.042 22 V CA 1.879 64.202 62.300 0.038 0.000 1.006 22 V CB -0.590 31.240 31.823 0.012 0.000 0.641 22 V HN 0.400 nan 8.190 nan 0.000 0.446 23 V N 0.838 120.780 119.914 0.046 0.000 2.250 23 V HA -0.371 3.749 4.120 0.000 0.000 0.253 23 V C 2.752 178.873 176.094 0.044 0.000 1.065 23 V CA 2.497 64.826 62.300 0.050 0.000 1.039 23 V CB -1.549 30.295 31.823 0.035 0.000 0.647 23 V HN 0.568 nan 8.190 nan 0.000 0.446 24 A N -0.435 122.407 122.820 0.036 0.000 1.851 24 A HA -0.282 4.038 4.320 0.000 0.000 0.216 24 A C 2.322 179.917 177.584 0.019 0.000 1.195 24 A CA 2.320 54.373 52.037 0.027 0.000 0.622 24 A CB -0.597 18.419 19.000 0.026 0.000 0.831 24 A HN 0.525 nan 8.150 nan 0.000 0.444 25 K N -1.280 119.136 120.400 0.027 0.000 2.209 25 K HA -0.163 4.157 4.320 0.000 0.000 0.204 25 K C 2.315 178.928 176.600 0.020 0.000 1.048 25 K CA 1.522 57.823 56.287 0.024 0.000 0.940 25 K CB -0.059 32.465 32.500 0.040 0.000 0.729 25 K HN 0.354 nan 8.250 nan 0.000 0.451 26 R N 0.571 121.089 120.500 0.031 0.000 2.052 26 R HA 0.071 4.412 4.340 0.000 0.000 0.224 26 R C 1.864 178.155 176.300 -0.016 0.000 1.149 26 R CA 1.584 57.698 56.100 0.023 0.000 0.962 26 R CB -0.790 29.542 30.300 0.053 0.000 0.856 26 R HN 0.100 nan 8.270 nan 0.000 0.433 27 A N 0.332 123.151 122.820 -0.002 0.000 2.148 27 A HA -0.268 4.052 4.320 0.000 0.000 0.222 27 A C 2.020 179.551 177.584 -0.089 0.000 1.161 27 A CA 1.868 53.885 52.037 -0.033 0.000 0.662 27 A CB -0.582 18.427 19.000 0.015 0.000 0.799 27 A HN 0.523 nan 8.150 nan 0.000 0.466 28 Q N -0.108 119.653 119.800 -0.065 0.000 1.969 28 Q HA -0.202 4.138 4.340 0.000 0.000 0.198 28 Q C 2.424 178.348 176.000 -0.127 0.000 0.978 28 Q CA 2.158 57.913 55.803 -0.080 0.000 0.830 28 Q CB -0.308 28.402 28.738 -0.046 0.000 0.896 28 Q HN 0.849 nan 8.270 nan 0.000 0.431 29 Q N -0.364 119.378 119.800 -0.097 0.000 2.084 29 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 29 Q C 1.986 177.895 176.000 -0.152 0.000 0.978 29 Q CA 1.211 56.959 55.803 -0.092 0.000 0.844 29 Q CB -0.420 28.326 28.738 0.013 0.000 0.898 29 Q HN 0.289 nan 8.270 nan 0.000 0.426 30 L N 0.284 121.378 121.223 -0.215 0.000 2.353 30 L HA -0.117 4.223 4.340 0.000 0.000 0.220 30 L C 1.871 178.285 176.870 -0.759 0.000 1.133 30 L CA 0.992 55.569 54.840 -0.437 0.000 0.798 30 L CB -0.239 41.572 42.059 -0.414 0.000 0.922 30 L HN 0.187 nan 8.230 nan 0.000 0.445 31 L N -1.214 119.710 121.223 -0.499 0.000 2.145 31 L HA 0.037 4.377 4.340 0.000 0.000 0.201 31 L C 2.402 179.096 176.870 -0.293 0.000 1.075 31 L CA 1.269 55.853 54.840 -0.426 0.000 0.773 31 L CB -0.584 41.329 42.059 -0.244 0.000 0.936 31 L HN 0.144 nan 8.230 nan 0.000 0.451 32 R N -1.002 119.321 120.500 -0.295 0.000 2.339 32 R HA -0.037 4.303 4.340 0.000 0.000 0.199 32 R C -0.429 175.536 176.300 -0.559 0.000 1.018 32 R CA 0.264 56.152 56.100 -0.353 0.000 1.036 32 R CB -0.144 29.940 30.300 -0.360 0.000 0.899 32 R HN 0.359 nan 8.270 nan 0.000 0.473 33 H N 0.409 119.399 119.070 -0.133 0.000 2.658 33 H HA 0.240 4.796 4.556 0.000 0.000 0.337 33 H C -0.427 174.829 175.328 -0.120 0.000 1.009 33 H CA -0.813 55.182 56.048 -0.088 0.000 1.231 33 H CB 1.197 30.918 29.762 -0.068 0.000 1.508 33 H HN -0.006 nan 8.280 nan 0.000 0.517 34 R N 1.455 121.999 120.500 0.074 0.000 2.538 34 R HA -0.098 4.242 4.340 0.000 0.000 0.273 34 R C 0.363 176.734 176.300 0.119 0.000 0.967 34 R CA 0.121 56.290 56.100 0.115 0.000 1.101 34 R CB 0.120 30.505 30.300 0.141 0.000 0.908 34 R HN 0.469 nan 8.270 nan 0.000 0.411 35 F N 1.616 121.472 119.950 -0.158 0.000 2.485 35 F HA -0.194 4.333 4.527 0.000 0.000 0.288 35 F C 1.223 176.939 175.800 -0.140 0.000 1.121 35 F CA 1.120 58.961 58.000 -0.266 0.000 1.518 35 F CB -0.570 38.068 39.000 -0.603 0.000 1.127 35 F HN 0.343 nan 8.300 nan 0.000 0.634 36 K N 0.777 121.225 120.400 0.080 0.000 3.354 36 K HA -0.107 4.213 4.320 0.000 0.000 0.295 36 K C 1.051 177.655 176.600 0.007 0.000 0.831 36 K CA 0.209 56.524 56.287 0.047 0.000 1.056 36 K CB -0.441 32.089 32.500 0.050 0.000 1.090 36 K HN 0.273 nan 8.250 nan 0.000 0.410 37 N N -0.159 118.547 118.700 0.010 0.000 1.952 37 N HA -0.032 4.709 4.740 0.000 0.000 0.231 37 N C -0.484 175.043 175.510 0.028 0.000 1.378 37 N CA 0.144 53.185 53.050 -0.014 0.000 0.828 37 N CB 0.633 39.103 38.487 -0.029 0.000 1.097 37 N HN -0.059 nan 8.380 nan 0.000 0.476 38 T N 0.533 115.140 114.554 0.089 0.000 2.923 38 T HA 0.011 4.361 4.350 0.000 0.000 0.320 38 T C 1.644 176.419 174.700 0.125 0.000 1.074 38 T CA 0.534 62.754 62.100 0.200 0.000 1.131 38 T CB 1.080 70.175 68.868 0.379 0.000 1.058 38 T HN -0.042 nan 8.240 nan 0.000 0.535 39 V N 2.707 122.688 119.914 0.112 0.000 3.085 39 V HA 0.020 4.140 4.120 0.000 0.000 0.245 39 V C 2.139 178.267 176.094 0.056 0.000 1.114 39 V CA 0.754 63.084 62.300 0.049 0.000 1.108 39 V CB -0.827 30.991 31.823 -0.009 0.000 0.798 39 V HN 0.864 nan 8.190 nan 0.000 0.471 40 L N -1.180 120.096 121.223 0.087 0.000 2.465 40 L HA 0.141 4.481 4.340 0.000 0.000 0.224 40 L C 1.900 178.795 176.870 0.042 0.000 1.145 40 L CA 1.117 55.983 54.840 0.044 0.000 0.834 40 L CB -0.859 41.206 42.059 0.012 0.000 0.944 40 L HN 0.261 nan 8.230 nan 0.000 0.451 41 E N 1.105 121.360 120.200 0.091 0.000 2.365 41 E HA -0.289 4.061 4.350 0.000 0.000 0.252 41 E C -0.599 176.021 176.600 0.033 0.000 1.017 41 E CA 3.002 59.458 56.400 0.093 0.000 1.051 41 E CB -1.324 28.433 29.700 0.094 0.000 0.978 41 E HN 0.389 nan 8.360 nan 0.000 0.523 42 P HA -0.237 nan 4.420 nan 0.000 0.241 42 P C -0.135 177.159 177.300 -0.010 0.000 0.811 42 P CA 1.915 65.017 63.100 0.003 0.000 1.119 42 P CB -0.021 31.676 31.700 -0.005 0.000 0.732 43 E N -1.307 118.878 120.200 -0.025 0.000 2.830 43 E HA 0.089 4.439 4.350 0.000 0.000 0.225 43 E C 0.852 177.415 176.600 -0.061 0.000 1.109 43 E CA -0.005 56.371 56.400 -0.039 0.000 1.392 43 E CB -0.160 29.521 29.700 -0.032 0.000 1.349 43 E HN 0.341 nan 8.360 nan 0.000 0.433 44 E N 0.183 120.336 120.200 -0.078 0.000 2.364 44 E HA 0.083 4.433 4.350 0.000 0.000 0.203 44 E C -0.040 176.433 176.600 -0.213 0.000 0.888 44 E CA -0.133 56.199 56.400 -0.113 0.000 0.989 44 E CB 0.417 30.066 29.700 -0.084 0.000 0.985 44 E HN 0.200 nan 8.360 nan 0.000 0.499 45 R N 3.505 123.851 120.500 -0.257 0.000 2.538 45 R HA 0.030 4.370 4.340 0.000 0.000 0.273 45 R C -2.266 173.724 176.300 -0.516 0.000 0.967 45 R CA -0.606 55.166 56.100 -0.546 0.000 1.101 45 R CB -0.959 29.141 30.300 -0.334 0.000 0.908 45 R HN -0.055 nan 8.270 nan 0.000 0.411 46 P HA 0.181 nan 4.420 nan 0.000 0.274 46 P C -0.825 176.310 177.300 -0.275 0.000 1.231 46 P CA -0.192 62.632 63.100 -0.461 0.000 0.790 46 P CB 1.087 32.461 31.700 -0.543 0.000 0.951 47 K N 1.065 121.385 120.400 -0.133 0.000 2.399 47 K HA 0.608 4.928 4.320 0.000 0.000 0.260 47 K C -0.454 176.146 176.600 -0.002 0.000 1.049 47 K CA -0.939 55.325 56.287 -0.039 0.000 0.890 47 K CB 1.953 34.437 32.500 -0.026 0.000 1.430 47 K HN 0.468 nan 8.250 nan 0.000 0.459 48 M N 1.861 121.485 119.600 0.040 0.000 2.395 48 M HA 0.330 4.810 4.480 0.000 0.000 0.307 48 M C -0.559 175.760 176.300 0.031 0.000 1.091 48 M CA -0.851 54.471 55.300 0.037 0.000 0.919 48 M CB 2.428 35.061 32.600 0.055 0.000 1.662 48 M HN 0.554 nan 8.290 nan 0.000 0.440 49 R N 1.681 122.186 120.500 0.009 0.000 2.500 49 R HA 0.805 5.145 4.340 0.000 0.000 0.275 49 R C -0.865 175.423 176.300 -0.021 0.000 1.051 49 R CA -0.201 55.899 56.100 -0.000 0.000 1.088 49 R CB 0.867 31.165 30.300 -0.004 0.000 1.063 49 R HN 0.673 nan 8.270 nan 0.000 0.511 50 T N -1.317 113.219 114.554 -0.030 0.000 2.645 50 T HA 0.450 4.801 4.350 0.000 0.000 0.300 50 T C -0.187 174.485 174.700 -0.048 0.000 1.210 50 T CA -0.375 61.688 62.100 -0.061 0.000 1.034 50 T CB 0.569 69.360 68.868 -0.127 0.000 1.537 50 T HN 0.547 nan 8.240 nan 0.000 0.492 51 L N 0.579 121.765 121.223 -0.062 0.000 2.536 51 L HA 0.804 5.144 4.340 0.000 0.000 0.242 51 L C 0.259 177.094 176.870 -0.057 0.000 1.280 51 L CA 0.159 54.970 54.840 -0.048 0.000 1.221 51 L CB -1.609 40.423 42.059 -0.044 0.000 1.449 51 L HN 0.733 nan 8.230 nan 0.000 0.405 52 E N -0.083 120.092 120.200 -0.042 0.000 2.391 52 E HA 0.269 4.619 4.350 0.000 0.000 0.280 52 E C -0.075 176.534 176.600 0.015 0.000 1.240 52 E CA 0.287 56.669 56.400 -0.030 0.000 1.007 52 E CB 0.310 29.928 29.700 -0.137 0.000 1.262 52 E HN 0.741 nan 8.360 nan 0.000 0.397 53 G N -0.348 108.510 108.800 0.098 0.000 2.580 53 G HA2 0.570 4.530 3.960 0.000 0.000 0.278 53 G HA3 0.570 4.530 3.960 0.000 0.000 0.278 53 G C 0.343 175.374 174.900 0.219 0.000 1.212 53 G CA 0.037 45.214 45.100 0.128 0.000 0.939 53 G HN 0.732 nan 8.290 nan 0.000 0.513 54 L N -0.230 121.080 121.223 0.145 0.000 2.737 54 L HA 0.363 4.703 4.340 0.000 0.000 0.275 54 L C -0.394 176.606 176.870 0.217 0.000 1.179 54 L CA 0.151 55.074 54.840 0.137 0.000 0.970 54 L CB -1.864 40.227 42.059 0.053 0.000 1.268 54 L HN 0.559 nan 8.230 nan 0.000 0.485 55 Y N 1.115 121.410 120.300 -0.008 0.000 2.420 55 Y HA 0.490 5.040 4.550 0.000 0.000 0.334 55 Y C 0.761 176.662 175.900 0.002 0.000 1.094 55 Y CA -1.282 56.816 58.100 -0.004 0.000 1.126 55 Y CB 1.333 39.791 38.460 -0.004 0.000 1.217 55 Y HN 0.769 nan 8.280 nan 0.000 0.462 56 D N 2.604 123.055 120.400 0.085 0.000 2.661 56 D HA -0.129 4.511 4.640 0.000 0.000 0.244 56 D C -0.163 176.223 176.300 0.142 0.000 1.196 56 D CA 0.651 54.715 54.000 0.106 0.000 0.881 56 D CB 0.061 40.892 40.800 0.052 0.000 1.141 56 D HN 0.405 nan 8.370 nan 0.000 0.530 57 D N 3.411 123.905 120.400 0.157 0.000 2.583 57 D HA -0.072 4.568 4.640 0.000 0.000 0.232 57 D C -1.800 174.659 176.300 0.264 0.000 1.128 57 D CA -0.816 53.292 54.000 0.180 0.000 0.859 57 D CB 0.974 41.837 40.800 0.104 0.000 1.169 57 D HN 0.201 nan 8.370 nan 0.000 0.481 58 P HA 0.115 nan 4.420 nan 0.000 0.259 58 P C -0.488 176.922 177.300 0.183 0.000 1.530 58 P CA -0.160 62.965 63.100 0.042 0.000 1.022 58 P CB -0.215 31.512 31.700 0.045 0.000 1.514 59 N N 0.286 119.172 118.700 0.309 0.000 2.500 59 N HA 0.378 5.118 4.740 0.000 0.000 0.236 59 N C 1.411 177.193 175.510 0.454 0.000 1.022 59 N CA -0.202 53.035 53.050 0.312 0.000 0.935 59 N CB 0.727 39.349 38.487 0.226 0.000 1.147 59 N HN -0.178 nan 8.380 nan 0.000 0.512 60 A N 2.888 125.912 122.820 0.340 0.000 1.859 60 A HA -0.232 4.088 4.320 0.000 0.000 0.218 60 A C 2.078 179.811 177.584 0.248 0.000 1.209 60 A CA 2.479 54.650 52.037 0.224 0.000 0.639 60 A CB -1.214 17.793 19.000 0.011 0.000 0.835 60 A HN 0.623 nan 8.150 nan 0.000 0.450 61 V N -2.308 117.707 119.914 0.169 0.000 2.392 61 V HA -0.227 3.893 4.120 0.000 0.000 0.249 61 V C 2.290 178.481 176.094 0.160 0.000 1.059 61 V CA 2.675 65.056 62.300 0.134 0.000 1.051 61 V CB -2.067 29.807 31.823 0.086 0.000 0.658 61 V HN 0.482 nan 8.190 nan 0.000 0.455 62 T N -0.913 113.758 114.554 0.195 0.000 2.708 62 T HA -0.198 4.152 4.350 0.000 0.000 0.266 62 T C 1.441 176.254 174.700 0.189 0.000 1.037 62 T CA 2.248 64.440 62.100 0.153 0.000 1.146 62 T CB -0.466 68.483 68.868 0.135 0.000 0.865 62 T HN 0.660 nan 8.240 nan 0.000 0.435 63 W N 1.452 122.815 121.300 0.104 0.000 2.355 63 W HA 0.025 4.685 4.660 0.000 0.000 0.309 63 W C 2.857 179.422 176.519 0.077 0.000 1.206 63 W CA 0.912 58.331 57.345 0.123 0.000 1.284 63 W CB -0.913 28.705 29.460 0.262 0.000 1.145 63 W HN 0.240 nan 8.180 nan 0.000 0.502 64 A N -0.392 122.623 122.820 0.324 0.000 1.917 64 A HA -0.269 4.051 4.320 0.000 0.000 0.219 64 A C 1.953 179.610 177.584 0.120 0.000 1.182 64 A CA 2.281 54.426 52.037 0.180 0.000 0.633 64 A CB -0.814 18.259 19.000 0.121 0.000 0.819 64 A HN 0.324 nan 8.150 nan 0.000 0.448 65 M N -1.714 117.942 119.600 0.093 0.000 2.156 65 M HA -0.081 4.399 4.480 0.000 0.000 0.264 65 M C 2.265 178.577 176.300 0.021 0.000 1.067 65 M CA 1.782 57.106 55.300 0.040 0.000 1.131 65 M CB -0.200 32.404 32.600 0.007 0.000 1.368 65 M HN 0.398 nan 8.290 nan 0.000 0.416 66 K N 0.593 120.999 120.400 0.010 0.000 2.009 66 K HA -0.224 4.096 4.320 0.000 0.000 0.210 66 K C 1.712 178.309 176.600 -0.005 0.000 1.049 66 K CA 1.851 58.119 56.287 -0.031 0.000 0.929 66 K CB -0.052 32.383 32.500 -0.107 0.000 0.714 66 K HN 0.213 nan 8.250 nan 0.000 0.440 67 E N 0.019 120.247 120.200 0.045 0.000 2.019 67 E HA -0.268 4.082 4.350 0.000 0.000 0.208 67 E C 1.905 178.513 176.600 0.013 0.000 1.030 67 E CA 1.843 58.275 56.400 0.053 0.000 0.856 67 E CB -0.256 29.510 29.700 0.110 0.000 0.781 67 E HN 0.140 nan 8.360 nan 0.000 0.471 68 L N 0.477 121.720 121.223 0.033 0.000 2.064 68 L HA -0.224 4.116 4.340 0.000 0.000 0.216 68 L C 2.137 179.017 176.870 0.017 0.000 1.077 68 L CA 1.359 56.221 54.840 0.037 0.000 0.766 68 L CB -0.558 41.564 42.059 0.105 0.000 0.890 68 L HN 0.289 nan 8.230 nan 0.000 0.435 69 L N -0.604 120.627 121.223 0.013 0.000 2.642 69 L HA -0.111 4.229 4.340 0.000 0.000 0.236 69 L C 1.995 178.860 176.870 -0.010 0.000 1.169 69 L CA 1.963 56.805 54.840 0.003 0.000 0.851 69 L CB -1.410 40.642 42.059 -0.011 0.000 0.968 69 L HN 0.631 nan 8.230 nan 0.000 0.453 70 T N -5.590 108.949 114.554 -0.025 0.000 3.129 70 T HA 0.351 4.701 4.350 0.000 0.000 0.267 70 T C 1.390 176.059 174.700 -0.050 0.000 1.018 70 T CA 0.220 62.300 62.100 -0.034 0.000 0.903 70 T CB 0.098 68.944 68.868 -0.037 0.000 1.067 70 T HN 0.356 nan 8.240 nan 0.000 0.549 71 G N 2.209 110.970 108.800 -0.064 0.000 2.186 71 G HA2 -0.358 3.602 3.960 0.000 0.000 0.266 71 G HA3 -0.358 3.602 3.960 0.000 0.000 0.266 71 G C 0.972 175.757 174.900 -0.191 0.000 0.982 71 G CA 0.558 45.603 45.100 -0.090 0.000 0.670 71 G HN 0.570 nan 8.290 nan 0.000 0.533 72 R N -1.038 119.321 120.500 -0.235 0.000 2.310 72 R HA 0.402 4.742 4.340 0.000 0.000 0.202 72 R C 0.844 176.742 176.300 -0.671 0.000 0.933 72 R CA 0.257 56.162 56.100 -0.325 0.000 1.054 72 R CB 0.066 30.267 30.300 -0.164 0.000 0.985 72 R HN 0.441 nan 8.270 nan 0.000 0.489 73 L N -0.448 120.330 121.223 -0.743 0.000 2.301 73 L HA 0.527 4.867 4.340 0.000 0.000 0.264 73 L C -0.821 175.401 176.870 -1.080 0.000 1.016 73 L CA -0.966 53.370 54.840 -0.840 0.000 0.821 73 L CB 1.628 43.486 42.059 -0.335 0.000 1.346 73 L HN -0.178 nan 8.230 nan 0.000 0.429 74 F N -0.245 119.570 119.950 -0.225 0.000 2.565 74 F HA 0.473 5.000 4.527 0.000 0.000 0.313 74 F C -0.720 174.938 175.800 -0.238 0.000 1.091 74 F CA -0.600 57.193 58.000 -0.346 0.000 0.915 74 F CB 1.419 40.317 39.000 -0.169 0.000 1.208 74 F HN 0.103 nan 8.300 nan 0.000 0.453 75 F N 1.349 121.421 119.950 0.204 0.000 2.334 75 F HA 0.473 5.000 4.527 0.000 0.000 0.365 75 F C 0.836 176.702 175.800 0.110 0.000 1.124 75 F CA -0.994 57.081 58.000 0.124 0.000 1.166 75 F CB 0.453 39.508 39.000 0.092 0.000 1.355 75 F HN 0.594 nan 8.300 nan 0.000 0.532 76 G N 2.306 111.251 108.800 0.242 0.000 2.358 76 G HA2 0.051 4.011 3.960 0.000 0.000 0.273 76 G HA3 0.051 4.011 3.960 0.000 0.000 0.273 76 G C 0.671 175.660 174.900 0.147 0.000 1.215 76 G CA -0.296 44.898 45.100 0.156 0.000 0.910 76 G HN 0.654 nan 8.290 nan 0.000 0.467 77 E N 1.899 122.172 120.200 0.123 0.000 2.107 77 E HA -0.084 4.266 4.350 0.000 0.000 0.191 77 E C 1.029 177.668 176.600 0.065 0.000 0.982 77 E CA 0.712 57.165 56.400 0.089 0.000 0.809 77 E CB 0.304 30.049 29.700 0.074 0.000 0.756 77 E HN 0.673 nan 8.360 nan 0.000 0.459 78 N N -0.365 118.370 118.700 0.058 0.000 2.217 78 N HA 0.048 4.788 4.740 0.000 0.000 0.239 78 N C -1.011 174.523 175.510 0.039 0.000 1.330 78 N CA -0.076 53.000 53.050 0.043 0.000 0.838 78 N CB 0.767 39.273 38.487 0.033 0.000 1.287 78 N HN -0.028 nan 8.380 nan 0.000 0.498 79 L N 1.753 123.004 121.223 0.048 0.000 2.265 79 L HA 0.354 4.695 4.340 0.000 0.000 0.288 79 L C -0.187 176.707 176.870 0.041 0.000 1.058 79 L CA 0.077 54.940 54.840 0.038 0.000 0.809 79 L CB 1.363 43.442 42.059 0.034 0.000 1.179 79 L HN -0.077 nan 8.230 nan 0.000 0.429 80 V N 4.668 124.600 119.914 0.030 0.000 3.344 80 V HA -0.144 3.976 4.120 0.000 0.000 0.473 80 V C -2.135 173.977 176.094 0.030 0.000 0.682 80 V CA -1.084 61.234 62.300 0.030 0.000 2.007 80 V CB -1.137 30.710 31.823 0.039 0.000 2.460 80 V HN 0.688 nan 8.190 nan 0.000 0.499 81 P HA 0.521 nan 4.420 nan 0.000 0.271 81 P C 0.991 178.304 177.300 0.022 0.000 1.218 81 P CA 0.695 63.808 63.100 0.021 0.000 0.780 81 P CB 0.775 32.485 31.700 0.016 0.000 0.901 82 E N 1.151 121.364 120.200 0.021 0.000 2.209 82 E HA -0.201 4.150 4.350 0.000 0.000 0.196 82 E C 1.768 178.378 176.600 0.016 0.000 0.993 82 E CA 2.200 58.612 56.400 0.020 0.000 0.819 82 E CB -1.805 27.905 29.700 0.017 0.000 0.745 82 E HN 0.695 nan 8.360 nan 0.000 0.477 83 D N -0.092 120.316 120.400 0.014 0.000 2.144 83 D HA -0.052 4.588 4.640 0.000 0.000 0.200 83 D C 2.249 178.557 176.300 0.013 0.000 0.978 83 D CA 1.240 55.247 54.000 0.012 0.000 0.833 83 D CB -0.356 40.449 40.800 0.010 0.000 0.961 83 D HN 0.391 nan 8.370 nan 0.000 0.470 84 R N -1.117 119.393 120.500 0.016 0.000 2.276 84 R HA 0.332 4.672 4.340 0.000 0.000 0.196 84 R C 2.539 178.853 176.300 0.023 0.000 0.961 84 R CA 0.787 56.898 56.100 0.018 0.000 1.024 84 R CB -0.095 30.215 30.300 0.017 0.000 0.940 84 R HN 0.447 nan 8.270 nan 0.000 0.480 85 L N 0.538 121.775 121.223 0.025 0.000 2.131 85 L HA -0.055 4.285 4.340 0.000 0.000 0.206 85 L C 2.144 179.033 176.870 0.032 0.000 1.087 85 L CA 1.931 56.790 54.840 0.031 0.000 0.767 85 L CB -1.291 40.788 42.059 0.033 0.000 0.917 85 L HN 0.416 nan 8.230 nan 0.000 0.441 86 Q N -0.447 119.368 119.800 0.024 0.000 2.451 86 Q HA 0.080 4.420 4.340 0.000 0.000 0.206 86 Q C 1.959 177.975 176.000 0.025 0.000 0.947 86 Q CA 1.079 56.896 55.803 0.023 0.000 0.937 86 Q CB -0.449 28.297 28.738 0.012 0.000 1.025 86 Q HN 0.625 nan 8.270 nan 0.000 0.511 87 K N 1.728 122.142 120.400 0.024 0.000 1.984 87 K HA -0.066 4.254 4.320 0.000 0.000 0.219 87 K C 2.090 178.705 176.600 0.026 0.000 1.033 87 K CA 1.639 57.939 56.287 0.021 0.000 0.983 87 K CB -1.852 30.658 32.500 0.017 0.000 0.762 87 K HN 0.515 nan 8.250 nan 0.000 0.445 88 E N 0.324 120.539 120.200 0.025 0.000 2.515 88 E HA 0.100 4.450 4.350 0.000 0.000 0.201 88 E C 1.738 178.356 176.600 0.030 0.000 1.071 88 E CA 1.550 57.964 56.400 0.023 0.000 0.880 88 E CB -0.838 28.873 29.700 0.018 0.000 0.828 88 E HN 0.563 nan 8.360 nan 0.000 0.540 89 M N 0.953 120.585 119.600 0.053 0.000 2.081 89 M HA 0.093 4.573 4.480 0.000 0.000 0.261 89 M C 1.790 178.180 176.300 0.150 0.000 1.075 89 M CA 2.006 57.369 55.300 0.104 0.000 1.133 89 M CB -0.219 32.448 32.600 0.112 0.000 1.330 89 M HN 0.264 nan 8.290 nan 0.000 0.414 90 E N 0.604 120.876 120.200 0.120 0.000 1.999 90 E HA 0.468 4.818 4.350 0.000 0.000 0.296 90 E C 0.854 177.495 176.600 0.068 0.000 1.187 90 E CA 0.611 57.087 56.400 0.126 0.000 1.229 90 E CB -1.318 28.418 29.700 0.060 0.000 1.131 90 E HN 0.658 nan 8.360 nan 0.000 0.478 91 R N 0.597 121.126 120.500 0.048 0.000 4.142 91 R HA 0.412 4.752 4.340 0.000 0.000 0.135 91 R C 1.244 177.551 176.300 0.012 0.000 0.823 91 R CA 0.496 56.606 56.100 0.016 0.000 0.963 91 R CB -0.402 29.901 30.300 0.005 0.000 1.474 91 R HN 0.489 nan 8.270 nan 0.000 0.460 92 L N 2.497 123.694 121.223 -0.044 0.000 2.400 92 L HA 0.310 4.650 4.340 0.000 0.000 0.262 92 L C -0.735 176.170 176.870 0.057 0.000 1.309 92 L CA -0.307 54.521 54.840 -0.021 0.000 1.186 92 L CB -0.866 41.140 42.059 -0.088 0.000 1.375 92 L HN 0.554 nan 8.230 nan 0.000 0.433 93 Y N 2.102 122.379 120.300 -0.038 0.000 2.970 93 Y HA -0.213 4.338 4.550 0.000 0.000 0.164 93 Y C -1.606 174.337 175.900 0.073 0.000 1.661 93 Y CA -0.196 57.907 58.100 0.005 0.000 0.895 93 Y CB -0.752 37.708 38.460 0.000 0.000 1.437 93 Y HN 0.459 nan 8.280 nan 0.000 0.371 94 P HA 0.133 nan 4.420 nan 0.000 0.214 94 P C 1.046 178.343 177.300 -0.004 0.000 1.144 94 P CA 1.633 64.844 63.100 0.186 0.000 0.884 94 P CB 0.080 31.886 31.700 0.177 0.000 0.784 95 T N 0.000 114.488 114.554 -0.111 0.000 3.816 95 T HA 0.000 4.350 4.350 0.000 0.000 0.228 95 T CA 0.000 62.020 62.100 -0.133 0.000 1.349 95 T CB 0.000 68.789 68.868 -0.131 0.000 0.612 95 T HN 0.000 nan 8.240 nan 0.000 0.658