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 1frt_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NFLNcYVSQF HPPQIEIELL KNGKKIPNIE DATA SEQUENCE MSDLSFSKDW SFYILAHTEF TPTETDVYAc RVKHVTLKEP KTVTWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.130 176.117 0.022 0.000 1.063 1 I CA 0.000 61.282 61.300 -0.030 0.000 1.566 1 I CB 0.000 37.966 38.000 -0.057 0.000 1.214 2 Q N 6.068 125.916 119.800 0.080 0.000 2.299 2 Q HA 0.485 4.826 4.340 0.000 0.000 0.246 2 Q C -1.002 175.101 176.000 0.173 0.000 0.935 2 Q CA -0.259 55.640 55.803 0.159 0.000 0.887 2 Q CB 1.611 30.430 28.738 0.135 0.000 1.223 2 Q HN 0.346 nan 8.270 nan 0.000 0.439 3 K N 1.599 122.152 120.400 0.255 0.000 2.581 3 K HA 0.264 4.585 4.320 0.000 0.000 0.249 3 K C -1.213 175.512 176.600 0.208 0.000 0.966 3 K CA -0.472 55.942 56.287 0.212 0.000 0.811 3 K CB 1.967 34.600 32.500 0.221 0.000 1.223 3 K HN 0.598 nan 8.250 nan 0.000 0.438 4 T N 1.942 116.579 114.554 0.138 0.000 2.919 4 T HA 0.214 4.564 4.350 0.000 0.000 0.302 4 T C -1.932 172.787 174.700 0.031 0.000 1.031 4 T CA -1.279 60.865 62.100 0.074 0.000 1.127 4 T CB 0.335 69.243 68.868 0.068 0.000 0.952 4 T HN 0.318 nan 8.240 nan 0.000 0.540 5 P HA 0.197 nan 4.420 nan 0.000 0.276 5 P C -0.925 176.379 177.300 0.007 0.000 1.244 5 P CA -0.608 62.478 63.100 -0.025 0.000 0.801 5 P CB 0.707 32.248 31.700 -0.265 0.000 1.006 6 Q N 1.167 120.994 119.800 0.045 0.000 2.282 6 Q HA 0.605 4.945 4.340 0.000 0.000 0.260 6 Q C -1.306 174.707 176.000 0.020 0.000 0.964 6 Q CA -0.526 55.300 55.803 0.038 0.000 0.880 6 Q CB 0.765 29.533 28.738 0.051 0.000 1.286 6 Q HN 0.346 nan 8.270 nan 0.000 0.445 7 I N 3.338 123.929 120.570 0.035 0.000 2.466 7 I HA 0.333 4.503 4.170 0.000 0.000 0.289 7 I C -0.943 175.236 176.117 0.102 0.000 1.026 7 I CA -0.683 60.643 61.300 0.044 0.000 1.078 7 I CB 2.116 40.127 38.000 0.019 0.000 1.249 7 I HN 0.638 nan 8.210 nan 0.000 0.429 8 Q N 5.500 125.396 119.800 0.159 0.000 2.303 8 Q HA 0.521 4.861 4.340 0.000 0.000 0.267 8 Q C -1.270 174.887 176.000 0.261 0.000 1.011 8 Q CA -0.654 55.300 55.803 0.251 0.000 0.740 8 Q CB 3.201 32.152 28.738 0.355 0.000 1.250 8 Q HN 0.427 nan 8.270 nan 0.000 0.458 9 V N 3.549 123.606 119.914 0.238 0.000 2.481 9 V HA 0.639 4.759 4.120 0.000 0.000 0.286 9 V C -0.616 175.671 176.094 0.321 0.000 1.042 9 V CA -0.502 61.884 62.300 0.143 0.000 0.928 9 V CB 0.080 32.002 31.823 0.163 0.000 0.986 9 V HN 0.745 nan 8.190 nan 0.000 0.462 10 Y N 1.125 121.446 120.300 0.034 0.000 2.788 10 Y HA 0.772 5.322 4.550 0.000 0.000 0.335 10 Y C -0.406 175.419 175.900 -0.125 0.000 1.287 10 Y CA -1.034 57.124 58.100 0.095 0.000 1.068 10 Y CB 1.169 39.698 38.460 0.115 0.000 1.340 10 Y HN 0.602 nan 8.280 nan 0.000 0.449 11 S N 0.029 115.875 115.700 0.243 0.000 2.607 11 S HA 0.547 5.017 4.470 0.000 0.000 0.303 11 S C 0.373 175.069 174.600 0.161 0.000 1.086 11 S CA -0.533 57.716 58.200 0.081 0.000 0.995 11 S CB 2.490 65.796 63.200 0.177 0.000 1.084 11 S HN 1.003 nan 8.310 nan 0.000 0.507 12 R N 0.637 121.169 120.500 0.054 0.000 2.064 12 R HA 0.031 4.371 4.340 0.000 0.000 0.228 12 R C 0.383 176.596 176.300 -0.146 0.000 1.144 12 R CA 1.460 57.494 56.100 -0.110 0.000 0.932 12 R CB -0.339 29.797 30.300 -0.274 0.000 0.833 12 R HN 0.789 nan 8.270 nan 0.000 0.429 13 H N -0.520 118.653 119.070 0.172 0.000 2.544 13 H HA 0.322 4.878 4.556 0.000 0.000 0.342 13 H C -2.188 173.226 175.328 0.143 0.000 1.185 13 H CA -2.877 53.252 56.048 0.135 0.000 1.264 13 H CB 0.694 30.535 29.762 0.133 0.000 1.607 13 H HN 0.066 nan 8.280 nan 0.000 0.550 14 P HA 0.011 nan 4.420 nan 0.000 0.262 14 P C -2.240 175.173 177.300 0.187 0.000 1.199 14 P CA -0.671 62.538 63.100 0.182 0.000 0.763 14 P CB -0.127 31.647 31.700 0.124 0.000 0.790 15 P HA 0.139 nan 4.420 nan 0.000 0.269 15 P C -0.710 176.663 177.300 0.123 0.000 1.209 15 P CA 0.272 63.502 63.100 0.216 0.000 0.776 15 P CB 0.911 32.850 31.700 0.398 0.000 0.876 16 E N 1.152 121.398 120.200 0.075 0.000 2.349 16 E HA 0.184 4.534 4.350 0.000 0.000 0.290 16 E C -0.744 175.856 176.600 -0.001 0.000 0.901 16 E CA -0.760 55.660 56.400 0.034 0.000 0.800 16 E CB 0.854 30.569 29.700 0.025 0.000 1.303 16 E HN 0.353 nan 8.360 nan 0.000 0.397 17 N N 0.988 119.688 118.700 0.001 0.000 2.294 17 N HA 0.002 4.742 4.740 0.000 0.000 0.248 17 N C 1.198 176.689 175.510 -0.032 0.000 1.242 17 N CA 1.823 54.862 53.050 -0.017 0.000 0.848 17 N CB 0.681 39.167 38.487 -0.001 0.000 1.084 17 N HN 0.926 nan 8.380 nan 0.000 0.457 18 G N 0.411 109.181 108.800 -0.050 0.000 2.189 18 G HA2 -0.327 3.633 3.960 0.000 0.000 0.267 18 G HA3 -0.327 3.633 3.960 0.000 0.000 0.267 18 G C 0.201 175.068 174.900 -0.056 0.000 0.975 18 G CA 0.691 45.764 45.100 -0.046 0.000 0.644 18 G HN 0.640 nan 8.290 nan 0.000 0.537 19 K N 0.959 121.316 120.400 -0.072 0.000 2.358 19 K HA 0.517 4.837 4.320 0.000 0.000 0.260 19 K C -2.601 173.936 176.600 -0.105 0.000 0.956 19 K CA -2.367 53.882 56.287 -0.064 0.000 0.834 19 K CB 1.818 34.297 32.500 -0.035 0.000 1.102 19 K HN -0.071 nan 8.250 nan 0.000 0.431 20 P HA -0.006 nan 4.420 nan 0.000 0.262 20 P C -0.876 176.344 177.300 -0.133 0.000 1.182 20 P CA 0.197 63.211 63.100 -0.143 0.000 0.761 20 P CB 0.527 32.164 31.700 -0.105 0.000 0.795 21 N N 1.802 120.366 118.700 -0.227 0.000 3.522 21 N HA 0.513 5.253 4.740 0.000 0.000 0.328 21 N C -1.770 173.489 175.510 -0.418 0.000 1.623 21 N CA -0.460 52.536 53.050 -0.090 0.000 0.812 21 N CB 0.933 39.465 38.487 0.075 0.000 2.008 21 N HN 0.042 nan 8.380 nan 0.000 0.601 22 F N 0.942 121.000 119.950 0.181 0.000 2.557 22 F HA 0.467 4.994 4.527 0.000 0.000 0.316 22 F C -0.218 175.384 175.800 -0.329 0.000 1.141 22 F CA -0.711 57.281 58.000 -0.013 0.000 0.922 22 F CB 1.529 40.504 39.000 -0.040 0.000 1.194 22 F HN 0.195 nan 8.300 nan 0.000 0.443 23 L N 4.498 125.317 121.223 -0.674 0.000 2.305 23 L HA 0.537 4.877 4.340 0.000 0.000 0.281 23 L C -0.868 175.681 176.870 -0.534 0.000 1.085 23 L CA -0.087 54.102 54.840 -1.085 0.000 0.813 23 L CB 0.467 41.511 42.059 -1.691 0.000 1.157 23 L HN 0.477 nan 8.230 nan 0.000 0.436 24 N N 3.772 122.133 118.700 -0.565 0.000 2.399 24 N HA 0.316 5.056 4.740 0.000 0.000 0.280 24 N C -1.493 173.698 175.510 -0.532 0.000 1.008 24 N CA -0.311 52.424 53.050 -0.524 0.000 0.894 24 N CB 1.685 39.684 38.487 -0.814 0.000 1.273 24 N HN 0.608 nan 8.380 nan 0.000 0.486 25 c N 4.052 122.484 118.600 -0.279 0.000 2.281 25 c HA 0.459 5.029 4.570 0.000 0.000 0.323 25 c C -0.858 173.235 174.090 0.006 0.000 1.270 25 c CA -0.696 55.551 56.329 -0.136 0.000 1.559 25 c CB -1.210 41.261 42.510 -0.066 0.000 2.239 25 c HN 0.669 nan 8.230 nan 0.000 0.488 26 Y N 6.160 126.415 120.300 -0.075 0.000 2.417 26 Y HA 0.608 5.158 4.550 0.000 0.000 0.336 26 Y C -0.540 175.429 175.900 0.115 0.000 0.961 26 Y CA -0.625 57.508 58.100 0.054 0.000 1.215 26 Y CB 1.000 39.548 38.460 0.147 0.000 1.120 26 Y HN 0.528 nan 8.280 nan 0.000 0.499 27 V N 6.688 126.586 119.914 -0.026 0.000 2.370 27 V HA 0.638 4.758 4.120 0.000 0.000 0.279 27 V C -0.170 175.933 176.094 0.014 0.000 1.029 27 V CA -0.086 62.193 62.300 -0.035 0.000 0.870 27 V CB 0.746 32.540 31.823 -0.048 0.000 0.984 27 V HN 0.858 nan 8.190 nan 0.000 0.451 28 S N 2.932 118.644 115.700 0.021 0.000 2.794 28 S HA 0.642 5.112 4.470 0.000 0.000 0.299 28 S C -0.217 174.521 174.600 0.229 0.000 1.179 28 S CA -0.576 57.667 58.200 0.071 0.000 0.838 28 S CB 1.755 64.747 63.200 -0.346 0.000 1.206 28 S HN 0.571 nan 8.310 nan 0.000 0.523 29 Q N -0.967 118.902 119.800 0.114 0.000 2.452 29 Q HA -0.165 4.175 4.340 0.000 0.000 0.248 29 Q C -0.473 175.649 176.000 0.204 0.000 0.874 29 Q CA 1.489 57.366 55.803 0.124 0.000 1.208 29 Q CB -2.227 26.577 28.738 0.110 0.000 1.569 29 Q HN 0.686 nan 8.270 nan 0.000 0.579 30 F N -2.137 117.868 119.950 0.091 0.000 2.483 30 F HA 0.867 5.394 4.527 0.000 0.000 0.329 30 F C 0.037 175.977 175.800 0.234 0.000 1.064 30 F CA -0.922 57.111 58.000 0.056 0.000 0.986 30 F CB 1.349 40.235 39.000 -0.190 0.000 1.218 30 F HN -0.002 nan 8.300 nan 0.000 0.484 31 H N 1.589 120.904 119.070 0.408 0.000 3.099 31 H HA 0.314 4.870 4.556 0.000 0.000 0.342 31 H C -2.982 172.604 175.328 0.429 0.000 1.054 31 H CA -1.470 54.803 56.048 0.376 0.000 1.328 31 H CB 3.022 32.937 29.762 0.255 0.000 1.876 31 H HN 0.493 nan 8.280 nan 0.000 0.495 32 P HA 0.126 nan 4.420 nan 0.000 0.274 32 P C -2.259 175.055 177.300 0.022 0.000 1.260 32 P CA -1.173 61.941 63.100 0.024 0.000 0.793 32 P CB 0.879 32.580 31.700 0.001 0.000 1.048 33 P HA 0.041 nan 4.420 nan 0.000 0.245 33 P C 0.021 177.281 177.300 -0.066 0.000 1.212 33 P CA 0.752 63.605 63.100 -0.411 0.000 0.774 33 P CB 0.266 31.309 31.700 -1.095 0.000 0.999 34 Q N 0.756 120.533 119.800 -0.038 0.000 2.307 34 Q HA 0.507 4.847 4.340 0.000 0.000 0.259 34 Q C -0.103 175.921 176.000 0.040 0.000 0.998 34 Q CA 0.462 56.246 55.803 -0.031 0.000 0.923 34 Q CB 0.745 29.439 28.738 -0.073 0.000 1.196 34 Q HN 0.197 nan 8.270 nan 0.000 0.416 35 I N 1.083 121.659 120.570 0.010 0.000 2.918 35 I HA 0.353 4.523 4.170 0.000 0.000 0.301 35 I C -1.343 174.739 176.117 -0.059 0.000 1.312 35 I CA -0.814 60.469 61.300 -0.029 0.000 1.007 35 I CB 2.373 40.221 38.000 -0.252 0.000 1.281 35 I HN 0.422 nan 8.210 nan 0.000 0.440 36 E N 5.665 125.827 120.200 -0.063 0.000 2.183 36 E HA 0.697 5.047 4.350 0.000 0.000 0.271 36 E C -1.393 175.167 176.600 -0.067 0.000 0.919 36 E CA -0.296 56.073 56.400 -0.051 0.000 0.781 36 E CB 2.118 31.796 29.700 -0.036 0.000 1.140 36 E HN 0.365 nan 8.360 nan 0.000 0.402 37 I N 3.258 123.797 120.570 -0.052 0.000 2.548 37 I HA 0.268 4.438 4.170 0.000 0.000 0.287 37 I C -0.841 175.256 176.117 -0.032 0.000 1.103 37 I CA -0.605 60.665 61.300 -0.051 0.000 1.049 37 I CB 1.708 39.675 38.000 -0.055 0.000 1.232 37 I HN 0.490 nan 8.210 nan 0.000 0.429 38 E N 6.948 127.132 120.200 -0.027 0.000 2.343 38 E HA 0.659 5.009 4.350 0.000 0.000 0.270 38 E C -1.459 175.133 176.600 -0.013 0.000 0.895 38 E CA -1.029 55.359 56.400 -0.019 0.000 0.767 38 E CB 2.773 32.465 29.700 -0.013 0.000 1.248 38 E HN 0.409 nan 8.360 nan 0.000 0.440 39 L N 2.874 124.089 121.223 -0.013 0.000 2.265 39 L HA 0.382 4.722 4.340 0.000 0.000 0.288 39 L C -0.429 176.460 176.870 0.032 0.000 1.058 39 L CA -0.685 54.154 54.840 -0.001 0.000 0.809 39 L CB 0.388 42.427 42.059 -0.033 0.000 1.179 39 L HN 0.416 nan 8.230 nan 0.000 0.429 40 L N 4.356 125.611 121.223 0.053 0.000 2.331 40 L HA 0.526 4.866 4.340 0.000 0.000 0.275 40 L C -0.043 176.848 176.870 0.035 0.000 1.022 40 L CA -0.574 54.290 54.840 0.040 0.000 0.812 40 L CB 1.715 43.788 42.059 0.022 0.000 1.257 40 L HN 0.511 nan 8.230 nan 0.000 0.435 41 K N 3.247 123.622 120.400 -0.043 0.000 2.559 41 K HA 0.248 4.568 4.320 0.000 0.000 0.249 41 K C -0.681 175.819 176.600 -0.168 0.000 0.958 41 K CA -0.444 55.711 56.287 -0.220 0.000 0.901 41 K CB 0.564 32.989 32.500 -0.126 0.000 1.124 41 K HN 0.674 nan 8.250 nan 0.000 0.437 42 N N 3.072 121.657 118.700 -0.191 0.000 2.758 42 N HA -0.184 4.556 4.740 0.000 0.000 0.248 42 N C 0.525 176.002 175.510 -0.056 0.000 1.076 42 N CA 1.419 54.405 53.050 -0.107 0.000 0.696 42 N CB -1.393 37.038 38.487 -0.095 0.000 0.979 42 N HN 1.105 nan 8.380 nan 0.000 0.550 43 G N -1.681 107.094 108.800 -0.042 0.000 2.189 43 G HA2 -0.363 3.597 3.960 0.000 0.000 0.267 43 G HA3 -0.363 3.597 3.960 0.000 0.000 0.267 43 G C -0.067 174.824 174.900 -0.015 0.000 0.975 43 G CA 1.019 46.108 45.100 -0.018 0.000 0.644 43 G HN 0.366 nan 8.290 nan 0.000 0.537 44 K N 0.611 120.999 120.400 -0.020 0.000 2.323 44 K HA 0.395 4.715 4.320 0.000 0.000 0.259 44 K C 0.348 176.944 176.600 -0.006 0.000 0.947 44 K CA -0.981 55.299 56.287 -0.012 0.000 0.819 44 K CB 1.750 34.242 32.500 -0.013 0.000 1.109 44 K HN 0.363 nan 8.250 nan 0.000 0.429 45 K N 3.616 124.015 120.400 -0.001 0.000 2.511 45 K HA -0.066 4.254 4.320 0.000 0.000 0.277 45 K C -0.250 176.355 176.600 0.009 0.000 1.025 45 K CA 0.340 56.629 56.287 0.003 0.000 1.112 45 K CB 0.143 32.642 32.500 -0.001 0.000 0.859 45 K HN 0.512 nan 8.250 nan 0.000 0.485 46 I N 7.791 128.372 120.570 0.017 0.000 2.428 46 I HA 0.199 4.369 4.170 0.000 0.000 0.289 46 I C -1.608 174.513 176.117 0.007 0.000 1.019 46 I CA -2.151 59.164 61.300 0.025 0.000 1.351 46 I CB 1.166 39.194 38.000 0.046 0.000 1.412 46 I HN 0.626 nan 8.210 nan 0.000 0.513 47 P HA 0.241 nan 4.420 nan 0.000 0.288 47 P C -1.051 176.243 177.300 -0.009 0.000 1.267 47 P CA -0.267 62.832 63.100 -0.002 0.000 0.815 47 P CB 0.982 32.683 31.700 0.002 0.000 0.989 48 N N 0.136 118.826 118.700 -0.016 0.000 2.806 48 N HA -0.140 4.600 4.740 0.000 0.000 0.248 48 N C 0.278 175.762 175.510 -0.044 0.000 1.081 48 N CA 0.838 53.874 53.050 -0.025 0.000 0.680 48 N CB -2.305 36.172 38.487 -0.016 0.000 0.941 48 N HN 0.603 nan 8.380 nan 0.000 0.554 49 I N -3.039 117.497 120.570 -0.057 0.000 3.110 49 I HA 0.500 4.670 4.170 0.000 0.000 0.314 49 I C 0.647 176.685 176.117 -0.132 0.000 1.020 49 I CA -0.604 60.635 61.300 -0.101 0.000 1.169 49 I CB 1.003 38.946 38.000 -0.095 0.000 1.437 49 I HN -0.040 nan 8.210 nan 0.000 0.595 50 E N 1.774 121.827 120.200 -0.245 0.000 2.249 50 E HA 0.646 4.996 4.350 0.000 0.000 0.263 50 E C -1.068 175.428 176.600 -0.173 0.000 0.950 50 E CA -1.050 55.191 56.400 -0.266 0.000 0.827 50 E CB 2.175 31.575 29.700 -0.500 0.000 1.220 50 E HN 0.502 nan 8.360 nan 0.000 0.411 51 M N 0.967 120.552 119.600 -0.026 0.000 2.470 51 M HA 0.234 4.714 4.480 0.000 0.000 0.285 51 M C -0.381 175.997 176.300 0.130 0.000 1.213 51 M CA -0.754 54.599 55.300 0.088 0.000 0.901 51 M CB 2.227 34.863 32.600 0.060 0.000 1.718 51 M HN 0.640 nan 8.290 nan 0.000 0.469 52 S N -0.026 115.771 115.700 0.162 0.000 2.671 52 S HA 0.442 4.912 4.470 0.000 0.000 0.272 52 S C -0.414 174.253 174.600 0.112 0.000 1.174 52 S CA -0.675 57.606 58.200 0.135 0.000 1.004 52 S CB 0.716 64.000 63.200 0.140 0.000 1.077 52 S HN 0.595 nan 8.310 nan 0.000 0.553 53 D N 0.645 121.100 120.400 0.093 0.000 2.345 53 D HA 0.314 4.954 4.640 0.000 0.000 0.247 53 D C -0.284 176.066 176.300 0.085 0.000 1.108 53 D CA -0.273 53.771 54.000 0.074 0.000 0.894 53 D CB 0.573 41.402 40.800 0.048 0.000 1.203 53 D HN 0.421 nan 8.370 nan 0.000 0.430 54 L N 1.856 123.131 121.223 0.086 0.000 2.367 54 L HA 0.278 4.618 4.340 0.000 0.000 0.275 54 L C 0.210 177.102 176.870 0.036 0.000 1.129 54 L CA 0.712 55.614 54.840 0.103 0.000 0.839 54 L CB 0.764 42.907 42.059 0.140 0.000 1.133 54 L HN 0.289 nan 8.230 nan 0.000 0.453 55 S N 3.696 119.291 115.700 -0.175 0.000 2.911 55 S HA 0.898 5.368 4.470 0.000 0.000 0.319 55 S C -1.118 173.067 174.600 -0.691 0.000 1.154 55 S CA -0.258 57.649 58.200 -0.489 0.000 0.857 55 S CB 0.880 63.662 63.200 -0.697 0.000 1.279 55 S HN 0.586 nan 8.310 nan 0.000 0.593 56 F N -1.136 118.286 119.950 -0.880 0.000 2.773 56 F HA 0.824 5.351 4.527 0.000 0.000 0.314 56 F C -0.674 174.930 175.800 -0.326 0.000 1.160 56 F CA -0.893 56.663 58.000 -0.741 0.000 0.920 56 F CB 0.894 39.308 39.000 -0.976 0.000 1.323 56 F HN 0.403 nan 8.300 nan 0.000 0.457 57 S N 0.025 115.777 115.700 0.087 0.000 2.739 57 S HA 0.350 4.820 4.470 0.000 0.000 0.306 57 S C 0.659 175.178 174.600 -0.134 0.000 1.115 57 S CA -0.785 57.437 58.200 0.036 0.000 0.985 57 S CB 1.741 64.998 63.200 0.094 0.000 1.133 57 S HN 0.830 nan 8.310 nan 0.000 0.541 58 K N 0.991 121.270 120.400 -0.200 0.000 2.366 58 K HA -0.184 4.136 4.320 0.000 0.000 0.202 58 K C 0.553 176.837 176.600 -0.527 0.000 1.045 58 K CA 1.825 57.903 56.287 -0.348 0.000 0.934 58 K CB -0.148 32.231 32.500 -0.203 0.000 0.746 58 K HN 0.643 nan 8.250 nan 0.000 0.470 59 D N -2.374 117.803 120.400 -0.372 0.000 2.368 59 D HA -0.056 4.584 4.640 0.000 0.000 0.218 59 D C -0.078 176.075 176.300 -0.245 0.000 1.112 59 D CA -0.175 53.644 54.000 -0.301 0.000 0.834 59 D CB -0.433 40.322 40.800 -0.076 0.000 0.953 59 D HN 0.437 nan 8.370 nan 0.000 0.505 60 W N 0.446 121.736 121.300 -0.016 0.000 1.000 60 W HA -0.308 4.352 4.660 0.000 0.000 0.227 60 W C 0.700 177.106 176.519 -0.188 0.000 0.947 60 W CA 0.664 57.913 57.345 -0.160 0.000 0.364 60 W CB -2.129 27.224 29.460 -0.180 0.000 1.946 60 W HN 0.171 nan 8.180 nan 0.000 1.229 61 S N 1.376 117.129 115.700 0.088 0.000 2.568 61 S HA 0.415 4.885 4.470 0.000 0.000 0.282 61 S C -0.208 174.298 174.600 -0.156 0.000 1.338 61 S CA -0.405 57.845 58.200 0.083 0.000 1.045 61 S CB 0.603 63.866 63.200 0.106 0.000 0.873 61 S HN 0.075 nan 8.310 nan 0.000 0.516 62 F N 1.869 121.584 119.950 -0.391 0.000 2.380 62 F HA 0.563 5.090 4.527 0.000 0.000 0.325 62 F C 0.269 175.643 175.800 -0.709 0.000 1.136 62 F CA -0.301 57.290 58.000 -0.682 0.000 1.171 62 F CB 0.827 39.168 39.000 -1.098 0.000 1.230 62 F HN 0.778 nan 8.300 nan 0.000 0.554 63 Y N 1.079 121.270 120.300 -0.181 0.000 2.552 63 Y HA 0.781 5.331 4.550 0.000 0.000 0.337 63 Y C -1.674 174.326 175.900 0.166 0.000 1.094 63 Y CA -2.147 55.938 58.100 -0.026 0.000 1.028 63 Y CB 0.979 39.399 38.460 -0.068 0.000 1.321 63 Y HN 0.666 nan 8.280 nan 0.000 0.456 64 I N 3.231 124.090 120.570 0.482 0.000 2.947 64 I HA 0.553 4.723 4.170 0.000 0.000 0.301 64 I C -2.277 174.079 176.117 0.399 0.000 1.453 64 I CA -1.259 60.291 61.300 0.417 0.000 0.984 64 I CB 2.436 40.622 38.000 0.311 0.000 1.333 64 I HN 0.817 nan 8.210 nan 0.000 0.475 65 L N 5.582 126.998 121.223 0.322 0.000 2.318 65 L HA 0.772 5.112 4.340 0.000 0.000 0.277 65 L C -0.402 176.582 176.870 0.190 0.000 1.008 65 L CA -0.014 54.971 54.840 0.241 0.000 0.846 65 L CB 1.180 43.333 42.059 0.156 0.000 1.220 65 L HN 0.622 nan 8.230 nan 0.000 0.423 66 A N 4.017 126.912 122.820 0.126 0.000 2.310 66 A HA 0.728 5.048 4.320 0.000 0.000 0.299 66 A C -0.809 176.835 177.584 0.101 0.000 1.147 66 A CA 0.029 52.117 52.037 0.085 0.000 0.818 66 A CB 0.119 19.127 19.000 0.014 0.000 1.096 66 A HN 1.005 nan 8.150 nan 0.000 0.495 67 H N -1.533 117.484 119.070 -0.088 0.000 2.967 67 H HA 0.856 5.412 4.556 0.000 0.000 0.318 67 H C -0.711 174.568 175.328 -0.082 0.000 1.375 67 H CA -0.127 55.845 56.048 -0.127 0.000 1.132 67 H CB 1.461 31.151 29.762 -0.120 0.000 1.848 67 H HN 0.760 nan 8.280 nan 0.000 0.524 68 T N -0.477 114.040 114.554 -0.061 0.000 2.722 68 T HA 0.225 4.575 4.350 0.000 0.000 0.314 68 T C -1.635 173.062 174.700 -0.004 0.000 1.675 68 T CA -0.783 61.276 62.100 -0.067 0.000 1.003 68 T CB 1.643 70.440 68.868 -0.118 0.000 1.602 68 T HN 0.877 nan 8.240 nan 0.000 0.496 69 E N 1.951 122.139 120.200 -0.020 0.000 2.289 69 E HA 0.583 4.933 4.350 0.000 0.000 0.278 69 E C -0.853 175.710 176.600 -0.063 0.000 1.032 69 E CA -0.452 55.814 56.400 -0.223 0.000 0.854 69 E CB 0.326 29.885 29.700 -0.234 0.000 1.046 69 E HN 0.465 nan 8.360 nan 0.000 0.409 70 F N 0.881 120.607 119.950 -0.374 0.000 2.668 70 F HA 0.617 5.144 4.527 0.000 0.000 0.309 70 F C -1.515 174.121 175.800 -0.274 0.000 1.117 70 F CA -1.559 56.260 58.000 -0.301 0.000 0.951 70 F CB 1.081 39.818 39.000 -0.438 0.000 1.323 70 F HN 0.182 nan 8.300 nan 0.000 0.451 71 T N 3.384 117.694 114.554 -0.405 0.000 2.864 71 T HA 0.535 4.885 4.350 0.000 0.000 0.310 71 T C -2.874 171.521 174.700 -0.508 0.000 1.040 71 T CA -1.137 60.690 62.100 -0.455 0.000 0.977 71 T CB 1.212 69.967 68.868 -0.188 0.000 0.976 71 T HN 0.384 nan 8.240 nan 0.000 0.459 72 P HA 0.329 nan 4.420 nan 0.000 0.271 72 P C 0.012 177.288 177.300 -0.039 0.000 1.218 72 P CA -0.253 62.675 63.100 -0.286 0.000 0.780 72 P CB 0.527 32.151 31.700 -0.127 0.000 0.901 73 T N -2.544 112.065 114.554 0.093 0.000 2.864 73 T HA 0.339 4.689 4.350 0.000 0.000 0.289 73 T C 0.937 175.686 174.700 0.081 0.000 1.082 73 T CA -0.721 61.420 62.100 0.067 0.000 1.009 73 T CB 1.435 70.344 68.868 0.068 0.000 1.234 73 T HN 0.419 nan 8.240 nan 0.000 0.526 74 E N 0.135 120.362 120.200 0.046 0.000 2.216 74 E HA -0.034 4.316 4.350 0.000 0.000 0.192 74 E C 1.642 178.265 176.600 0.037 0.000 0.988 74 E CA 1.282 57.702 56.400 0.034 0.000 0.834 74 E CB -0.484 29.225 29.700 0.014 0.000 0.772 74 E HN 0.798 nan 8.360 nan 0.000 0.479 75 T N -1.021 113.556 114.554 0.038 0.000 3.044 75 T HA -0.004 4.346 4.350 0.000 0.000 0.255 75 T C 0.616 175.330 174.700 0.025 0.000 1.073 75 T CA -0.099 62.016 62.100 0.026 0.000 1.125 75 T CB -0.137 68.739 68.868 0.013 0.000 0.908 75 T HN -0.102 nan 8.240 nan 0.000 0.480 76 D N 2.490 122.915 120.400 0.042 0.000 2.371 76 D HA 0.300 4.940 4.640 0.000 0.000 0.256 76 D C -0.378 175.901 176.300 -0.035 0.000 1.193 76 D CA 0.005 53.988 54.000 -0.028 0.000 0.881 76 D CB 1.601 42.390 40.800 -0.018 0.000 1.143 76 D HN 0.121 nan 8.370 nan 0.000 0.473 77 V N 3.984 123.824 119.914 -0.124 0.000 2.432 77 V HA 0.165 4.285 4.120 0.000 0.000 0.275 77 V C -0.403 175.588 176.094 -0.171 0.000 1.043 77 V CA -0.483 61.796 62.300 -0.036 0.000 0.925 77 V CB 0.179 32.000 31.823 -0.005 0.000 0.985 77 V HN 0.347 nan 8.190 nan 0.000 0.466 78 Y N 2.919 123.373 120.300 0.258 0.000 2.364 78 Y HA 0.785 5.335 4.550 0.000 0.000 0.340 78 Y C 0.382 176.402 175.900 0.200 0.000 0.975 78 Y CA -0.246 57.993 58.100 0.232 0.000 1.089 78 Y CB 2.064 40.708 38.460 0.307 0.000 1.192 78 Y HN 0.788 nan 8.280 nan 0.000 0.454 79 A N 0.975 123.939 122.820 0.240 0.000 2.524 79 A HA 0.787 5.107 4.320 0.000 0.000 0.289 79 A C -1.722 175.918 177.584 0.093 0.000 1.248 79 A CA -0.724 51.410 52.037 0.161 0.000 0.712 79 A CB 1.338 20.403 19.000 0.108 0.000 1.312 79 A HN 0.759 nan 8.150 nan 0.000 0.441 80 c N 0.503 119.141 118.600 0.063 0.000 2.442 80 c HA 0.713 5.283 4.570 0.000 0.000 0.335 80 c C -0.234 173.865 174.090 0.015 0.000 1.134 80 c CA -0.464 55.880 56.329 0.025 0.000 1.344 80 c CB -0.201 42.318 42.510 0.014 0.000 1.956 80 c HN 0.833 nan 8.230 nan 0.000 0.438 81 R N 4.395 124.897 120.500 0.003 0.000 2.312 81 R HA 0.792 5.132 4.340 0.000 0.000 0.311 81 R C -1.376 174.908 176.300 -0.026 0.000 1.004 81 R CA -0.248 55.849 56.100 -0.006 0.000 0.902 81 R CB 1.248 31.547 30.300 -0.002 0.000 1.073 81 R HN 0.615 nan 8.270 nan 0.000 0.457 82 V N 4.765 124.658 119.914 -0.035 0.000 2.577 82 V HA 0.371 4.491 4.120 0.000 0.000 0.303 82 V C -0.742 175.327 176.094 -0.041 0.000 1.042 82 V CA -0.862 61.401 62.300 -0.062 0.000 0.872 82 V CB 2.037 33.797 31.823 -0.106 0.000 0.998 82 V HN 0.762 nan 8.190 nan 0.000 0.423 83 K N 3.859 124.238 120.400 -0.035 0.000 2.270 83 K HA 0.687 5.007 4.320 0.000 0.000 0.255 83 K C -1.016 175.609 176.600 0.042 0.000 0.936 83 K CA -0.777 55.508 56.287 -0.003 0.000 0.809 83 K CB 1.922 34.415 32.500 -0.012 0.000 1.131 83 K HN 0.802 nan 8.250 nan 0.000 0.427 84 H N 0.973 119.998 119.070 -0.074 0.000 3.064 84 H HA 0.027 4.583 4.556 0.000 0.000 0.352 84 H C 0.778 176.088 175.328 -0.030 0.000 1.260 84 H CA -0.464 55.542 56.048 -0.070 0.000 1.160 84 H CB 1.608 31.311 29.762 -0.099 0.000 1.879 84 H HN 0.363 nan 8.280 nan 0.000 0.544 85 V N 1.042 120.757 119.914 -0.331 0.000 2.380 85 V HA -0.246 3.874 4.120 0.000 0.000 0.251 85 V C 2.093 178.170 176.094 -0.028 0.000 1.063 85 V CA 2.469 64.669 62.300 -0.168 0.000 1.055 85 V CB -1.778 29.928 31.823 -0.195 0.000 0.657 85 V HN 0.833 nan 8.190 nan 0.000 0.455 86 T N -1.048 113.555 114.554 0.080 0.000 3.051 86 T HA 0.129 4.479 4.350 0.000 0.000 0.269 86 T C 0.612 175.370 174.700 0.096 0.000 1.127 86 T CA 0.624 62.803 62.100 0.133 0.000 1.107 86 T CB -0.735 68.274 68.868 0.235 0.000 0.898 86 T HN 0.475 nan 8.240 nan 0.000 0.517 87 L N 1.391 122.665 121.223 0.085 0.000 2.276 87 L HA 0.459 4.799 4.340 0.000 0.000 0.286 87 L C 1.467 178.354 176.870 0.028 0.000 1.024 87 L CA -0.801 54.071 54.840 0.053 0.000 0.826 87 L CB 1.688 43.779 42.059 0.053 0.000 1.211 87 L HN -0.031 nan 8.230 nan 0.000 0.422 88 K N 2.379 122.792 120.400 0.022 0.000 2.057 88 K HA 0.009 4.329 4.320 0.000 0.000 0.206 88 K C 0.118 176.723 176.600 0.009 0.000 1.050 88 K CA 1.155 57.450 56.287 0.012 0.000 0.935 88 K CB 0.428 32.935 32.500 0.012 0.000 0.715 88 K HN 0.610 nan 8.250 nan 0.000 0.439 89 E N 0.794 121.001 120.200 0.011 0.000 2.256 89 E HA 0.288 4.639 4.350 0.000 0.000 0.267 89 E C -2.536 174.069 176.600 0.010 0.000 0.892 89 E CA -2.574 53.831 56.400 0.008 0.000 0.775 89 E CB 1.815 31.520 29.700 0.008 0.000 1.207 89 E HN 0.054 nan 8.360 nan 0.000 0.420 90 P HA 0.024 nan 4.420 nan 0.000 0.270 90 P C -0.897 176.407 177.300 0.006 0.000 1.227 90 P CA -0.002 63.101 63.100 0.004 0.000 0.788 90 P CB 0.559 32.259 31.700 -0.001 0.000 0.926 91 K N 0.552 120.954 120.400 0.002 0.000 2.244 91 K HA 0.467 4.787 4.320 0.000 0.000 0.260 91 K C -0.691 175.912 176.600 0.006 0.000 0.951 91 K CA -0.411 55.879 56.287 0.006 0.000 0.826 91 K CB 1.288 33.789 32.500 0.002 0.000 1.108 91 K HN 0.367 nan 8.250 nan 0.000 0.433 92 T N 1.932 116.495 114.554 0.016 0.000 2.792 92 T HA 0.340 4.690 4.350 0.000 0.000 0.280 92 T C -0.644 174.078 174.700 0.037 0.000 0.990 92 T CA -0.627 61.487 62.100 0.024 0.000 0.960 92 T CB 1.338 70.220 68.868 0.023 0.000 0.939 92 T HN 0.135 nan 8.240 nan 0.000 0.439 93 V N 3.715 123.659 119.914 0.050 0.000 2.487 93 V HA 0.425 4.545 4.120 0.000 0.000 0.298 93 V C 0.349 176.506 176.094 0.106 0.000 1.028 93 V CA -0.798 61.545 62.300 0.071 0.000 0.860 93 V CB 1.942 33.807 31.823 0.071 0.000 0.991 93 V HN 0.966 nan 8.190 nan 0.000 0.427 94 T N 4.075 118.699 114.554 0.117 0.000 2.889 94 T HA 0.208 4.558 4.350 0.000 0.000 0.291 94 T C -0.433 174.414 174.700 0.245 0.000 0.995 94 T CA -0.192 62.007 62.100 0.164 0.000 1.092 94 T CB 0.661 69.598 68.868 0.116 0.000 0.954 94 T HN 0.669 nan 8.240 nan 0.000 0.506 95 W N 4.270 125.643 121.300 0.122 0.000 2.308 95 W HA 0.256 4.917 4.660 0.000 0.000 0.324 95 W C -0.301 176.297 176.519 0.131 0.000 1.387 95 W CA -0.832 56.595 57.345 0.136 0.000 1.250 95 W CB -0.063 29.507 29.460 0.183 0.000 1.257 95 W HN 0.496 nan 8.180 nan 0.000 0.554 96 D N 5.694 126.028 120.400 -0.109 0.000 2.373 96 D HA 0.197 4.837 4.640 0.000 0.000 0.227 96 D C 1.161 177.136 176.300 -0.543 0.000 1.091 96 D CA -0.316 53.510 54.000 -0.291 0.000 0.840 96 D CB 0.851 41.623 40.800 -0.046 0.000 1.060 96 D HN 0.555 nan 8.370 nan 0.000 0.502 97 R N 2.367 122.379 120.500 -0.814 0.000 2.249 97 R HA -0.102 4.238 4.340 0.000 0.000 0.230 97 R C 0.051 176.257 176.300 -0.155 0.000 1.121 97 R CA 0.889 56.608 56.100 -0.635 0.000 0.997 97 R CB 0.183 30.130 30.300 -0.588 0.000 0.867 97 R HN 0.479 nan 8.270 nan 0.000 0.465 98 D N -0.130 120.211 120.400 -0.097 0.000 2.350 98 D HA 0.010 4.650 4.640 0.000 0.000 0.213 98 D C 0.757 177.081 176.300 0.041 0.000 1.031 98 D CA 0.201 54.194 54.000 -0.013 0.000 0.861 98 D CB 0.102 40.888 40.800 -0.022 0.000 0.926 98 D HN 0.048 nan 8.370 nan 0.000 0.520 99 M N 0.000 119.652 119.600 0.087 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.376 55.300 0.126 0.000 0.988 99 M CB 0.000 32.730 32.600 0.216 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411