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 1jzn_1_B DATA FIRST_RESID 1 DATA SEQUENCE NNcPLDWLPM NGLcYKIFNQ LKTWEDAEMF cRKYKPGcHL ASFHRYGESL DATA SEQUENCE EIAEYISDYH KGQENVWIGL RDKKKDFSWE WTDRSCTDYL TWDKNQPDHY DATA SEQUENCE QNKEFcVELV SLTGYRLWND QVcESKDAFL cQcKF 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.461 175.510 -0.081 0.000 1.280 1 N CA 0.000 53.013 53.050 -0.063 0.000 0.885 1 N CB 0.000 38.449 38.487 -0.063 0.000 1.341 2 N N -0.406 118.246 118.700 -0.079 0.000 2.459 2 N HA 0.011 4.752 4.740 0.000 0.000 0.181 2 N C -0.058 175.352 175.510 -0.166 0.000 1.046 2 N CA 0.823 53.825 53.050 -0.080 0.000 0.904 2 N CB 0.256 38.713 38.487 -0.049 0.000 0.964 2 N HN 0.425 nan 8.380 nan 0.000 0.444 3 c N -0.349 118.099 118.600 -0.252 0.000 3.154 3 c HA 0.509 5.079 4.570 0.000 0.000 0.312 3 c C -2.287 171.511 174.090 -0.487 0.000 1.349 3 c CA -1.417 54.592 56.329 -0.533 0.000 1.518 3 c CB 1.472 43.752 42.510 -0.383 0.000 1.934 3 c HN 0.074 nan 8.230 nan 0.000 0.462 4 P HA 0.257 nan 4.420 nan 0.000 0.272 4 P C 0.509 177.747 177.300 -0.102 0.000 1.240 4 P CA -0.176 62.730 63.100 -0.323 0.000 0.791 4 P CB 0.379 31.905 31.700 -0.290 0.000 0.978 5 L N 0.702 121.911 121.223 -0.024 0.000 2.362 5 L HA -0.093 4.247 4.340 0.000 0.000 0.219 5 L C 1.207 178.091 176.870 0.023 0.000 1.134 5 L CA 1.211 56.049 54.840 -0.003 0.000 0.807 5 L CB -0.637 41.425 42.059 0.005 0.000 0.927 5 L HN 0.484 nan 8.230 nan 0.000 0.447 6 D N -2.360 118.095 120.400 0.092 0.000 2.388 6 D HA -0.034 4.606 4.640 0.000 0.000 0.221 6 D C -0.125 176.103 176.300 -0.120 0.000 1.133 6 D CA -0.279 53.726 54.000 0.008 0.000 0.831 6 D CB -0.065 40.747 40.800 0.020 0.000 0.962 6 D HN 0.034 nan 8.370 nan 0.000 0.502 7 W N 0.323 121.481 121.300 -0.236 0.000 2.706 7 W HA 0.488 5.148 4.660 0.000 0.000 0.346 7 W C -0.495 175.817 176.519 -0.345 0.000 1.071 7 W CA -1.199 55.980 57.345 -0.277 0.000 1.206 7 W CB 1.243 30.544 29.460 -0.265 0.000 1.413 7 W HN -0.215 nan 8.180 nan 0.000 0.542 8 L N 5.542 126.624 121.223 -0.237 0.000 2.260 8 L HA 0.530 4.870 4.340 0.000 0.000 0.289 8 L C -2.446 174.396 176.870 -0.047 0.000 1.057 8 L CA -2.023 52.614 54.840 -0.339 0.000 0.811 8 L CB 0.366 41.950 42.059 -0.791 0.000 1.184 8 L HN 0.047 nan 8.230 nan 0.000 0.429 9 P HA 0.392 nan 4.420 nan 0.000 0.280 9 P C -1.119 176.200 177.300 0.032 0.000 1.244 9 P CA -0.279 62.826 63.100 0.009 0.000 0.784 9 P CB 0.936 32.616 31.700 -0.034 0.000 0.913 10 M N 2.910 122.577 119.600 0.111 0.000 2.298 10 M HA 0.221 4.701 4.480 0.000 0.000 0.255 10 M C -1.004 175.359 176.300 0.106 0.000 1.021 10 M CA -0.375 54.968 55.300 0.071 0.000 0.968 10 M CB 0.960 33.538 32.600 -0.037 0.000 2.037 10 M HN 0.238 nan 8.290 nan 0.000 0.478 11 N N 3.362 122.083 118.700 0.035 0.000 2.699 11 N HA -0.195 4.545 4.740 0.000 0.000 0.256 11 N C 0.671 176.202 175.510 0.036 0.000 0.993 11 N CA 1.918 54.984 53.050 0.027 0.000 0.759 11 N CB -1.166 37.331 38.487 0.016 0.000 0.906 11 N HN 1.232 nan 8.380 nan 0.000 0.541 12 G N -2.116 106.701 108.800 0.028 0.000 2.199 12 G HA2 -0.311 3.649 3.960 0.000 0.000 0.254 12 G HA3 -0.311 3.649 3.960 0.000 0.000 0.254 12 G C 0.063 174.969 174.900 0.011 0.000 0.982 12 G CA 0.683 45.792 45.100 0.014 0.000 0.632 12 G HN 0.451 nan 8.290 nan 0.000 0.529 13 L N -0.730 120.511 121.223 0.030 0.000 2.256 13 L HA 0.788 5.128 4.340 0.000 0.000 0.261 13 L C 0.063 176.897 176.870 -0.060 0.000 1.022 13 L CA -1.274 53.532 54.840 -0.057 0.000 0.828 13 L CB 2.228 44.182 42.059 -0.176 0.000 1.374 13 L HN 0.172 nan 8.230 nan 0.000 0.436 14 c N -0.226 118.273 118.600 -0.167 0.000 2.455 14 c HA 0.684 5.254 4.570 0.000 0.000 0.320 14 c C -0.851 173.215 174.090 -0.039 0.000 1.226 14 c CA -0.911 55.430 56.329 0.020 0.000 1.569 14 c CB 0.809 43.378 42.510 0.099 0.000 2.200 14 c HN 0.423 nan 8.230 nan 0.000 0.491 15 Y N 0.920 121.377 120.300 0.262 0.000 2.485 15 Y HA 0.721 5.271 4.550 0.000 0.000 0.345 15 Y C 0.078 175.856 175.900 -0.205 0.000 0.998 15 Y CA -0.796 57.367 58.100 0.104 0.000 1.059 15 Y CB 1.468 39.865 38.460 -0.105 0.000 1.234 15 Y HN 0.594 nan 8.280 nan 0.000 0.461 16 K N 2.633 122.886 120.400 -0.245 0.000 2.550 16 K HA 0.548 4.868 4.320 0.000 0.000 0.252 16 K C -1.953 174.380 176.600 -0.445 0.000 0.943 16 K CA -0.676 55.230 56.287 -0.635 0.000 0.806 16 K CB 1.314 32.718 32.500 -1.828 0.000 1.289 16 K HN 0.623 nan 8.250 nan 0.000 0.435 17 I N 1.832 122.173 120.570 -0.381 0.000 2.519 17 I HA 0.386 4.556 4.170 0.000 0.000 0.287 17 I C -0.605 175.038 176.117 -0.790 0.000 1.047 17 I CA -0.005 61.005 61.300 -0.484 0.000 1.381 17 I CB 0.157 37.839 38.000 -0.530 0.000 1.417 17 I HN 0.317 nan 8.210 nan 0.000 0.540 18 F N 3.878 123.375 119.950 -0.754 0.000 2.449 18 F HA 0.441 4.968 4.527 0.000 0.000 0.342 18 F C 1.197 176.580 175.800 -0.694 0.000 1.127 18 F CA -0.476 57.016 58.000 -0.847 0.000 0.975 18 F CB 1.276 39.373 39.000 -1.506 0.000 1.146 18 F HN 0.427 nan 8.300 nan 0.000 0.444 19 N N 1.367 119.925 118.700 -0.237 0.000 2.494 19 N HA -0.042 4.698 4.740 0.000 0.000 0.182 19 N C 0.175 175.686 175.510 0.001 0.000 1.076 19 N CA 0.286 53.284 53.050 -0.085 0.000 0.908 19 N CB 0.003 38.493 38.487 0.005 0.000 0.967 19 N HN 0.581 nan 8.380 nan 0.000 0.449 20 Q N 0.668 120.476 119.800 0.014 0.000 2.330 20 Q HA 0.208 4.548 4.340 0.000 0.000 0.279 20 Q C -0.039 176.071 176.000 0.184 0.000 1.024 20 Q CA 0.340 56.200 55.803 0.095 0.000 0.900 20 Q CB 0.661 29.455 28.738 0.093 0.000 1.221 20 Q HN 0.211 nan 8.270 nan 0.000 0.396 21 L N 3.078 124.391 121.223 0.150 0.000 2.281 21 L HA 0.402 4.742 4.340 0.000 0.000 0.285 21 L C 0.162 177.138 176.870 0.178 0.000 1.074 21 L CA -0.130 54.813 54.840 0.173 0.000 0.817 21 L CB 0.509 42.640 42.059 0.119 0.000 1.168 21 L HN 0.450 nan 8.230 nan 0.000 0.434 22 K N 0.985 121.525 120.400 0.233 0.000 2.482 22 K HA 0.469 4.789 4.320 0.000 0.000 0.257 22 K C -0.381 176.408 176.600 0.314 0.000 0.969 22 K CA -0.875 55.502 56.287 0.150 0.000 0.842 22 K CB 2.249 34.691 32.500 -0.096 0.000 1.359 22 K HN 0.608 nan 8.250 nan 0.000 0.441 23 T N -2.316 112.357 114.554 0.198 0.000 2.802 23 T HA -0.012 4.338 4.350 0.000 0.000 0.305 23 T C 0.941 175.616 174.700 -0.042 0.000 1.053 23 T CA -0.348 61.901 62.100 0.249 0.000 1.058 23 T CB 0.470 69.409 68.868 0.118 0.000 0.988 23 T HN 0.796 nan 8.240 nan 0.000 0.539 24 W N 1.386 122.283 121.300 -0.673 0.000 2.335 24 W HA -0.116 4.544 4.660 0.000 0.000 0.311 24 W C 2.220 178.386 176.519 -0.587 0.000 1.213 24 W CA 1.697 58.238 57.345 -1.340 0.000 1.274 24 W CB -0.253 28.296 29.460 -1.519 0.000 1.148 24 W HN 0.945 nan 8.180 nan 0.000 0.498 25 E N -0.390 119.723 120.200 -0.145 0.000 2.152 25 E HA -0.208 4.142 4.350 0.000 0.000 0.192 25 E C 1.684 178.112 176.600 -0.288 0.000 0.983 25 E CA 1.470 57.756 56.400 -0.190 0.000 0.818 25 E CB -0.308 29.436 29.700 0.073 0.000 0.758 25 E HN 0.165 nan 8.360 nan 0.000 0.467 26 D N 0.170 120.431 120.400 -0.230 0.000 2.178 26 D HA -0.078 4.563 4.640 0.000 0.000 0.202 26 D C 1.792 177.869 176.300 -0.373 0.000 0.974 26 D CA 1.056 54.928 54.000 -0.213 0.000 0.841 26 D CB -0.102 40.621 40.800 -0.129 0.000 0.953 26 D HN 0.176 nan 8.370 nan 0.000 0.478 27 A N 0.701 123.162 122.820 -0.598 0.000 1.898 27 A HA -0.175 4.145 4.320 0.000 0.000 0.216 27 A C 2.133 179.334 177.584 -0.639 0.000 1.181 27 A CA 1.751 53.187 52.037 -1.003 0.000 0.620 27 A CB -0.463 17.976 19.000 -0.935 0.000 0.819 27 A HN 0.151 nan 8.150 nan 0.000 0.442 28 E N -0.372 119.445 120.200 -0.639 0.000 2.077 28 E HA -0.161 4.189 4.350 0.000 0.000 0.193 28 E C 1.951 178.399 176.600 -0.253 0.000 0.989 28 E CA 1.578 57.696 56.400 -0.470 0.000 0.800 28 E CB -0.296 28.975 29.700 -0.715 0.000 0.746 28 E HN 0.439 nan 8.360 nan 0.000 0.452 29 M N -0.469 118.992 119.600 -0.231 0.000 2.229 29 M HA -0.053 4.427 4.480 0.000 0.000 0.264 29 M C 2.036 178.274 176.300 -0.104 0.000 1.063 29 M CA 0.943 56.159 55.300 -0.140 0.000 1.114 29 M CB -0.620 31.915 32.600 -0.108 0.000 1.387 29 M HN 0.234 nan 8.290 nan 0.000 0.420 30 F N 0.411 120.210 119.950 -0.252 0.000 2.146 30 F HA -0.211 4.316 4.527 0.000 0.000 0.298 30 F C 2.385 178.124 175.800 -0.102 0.000 1.096 30 F CA 1.430 59.317 58.000 -0.188 0.000 1.275 30 F CB -0.369 38.463 39.000 -0.280 0.000 1.008 30 F HN 0.109 nan 8.300 nan 0.000 0.480 31 c N 1.236 119.901 118.600 0.108 0.000 2.446 31 c HA -0.113 4.457 4.570 0.000 0.000 0.277 31 c C 2.815 176.868 174.090 -0.062 0.000 1.275 31 c CA 0.725 57.114 56.329 0.100 0.000 1.727 31 c CB -1.161 41.430 42.510 0.134 0.000 2.010 31 c HN 0.409 nan 8.230 nan 0.000 0.486 32 R N 1.203 121.610 120.500 -0.156 0.000 2.091 32 R HA -0.083 4.257 4.340 0.000 0.000 0.238 32 R C 1.693 177.876 176.300 -0.195 0.000 1.136 32 R CA 1.015 56.975 56.100 -0.232 0.000 0.959 32 R CB -0.348 29.823 30.300 -0.215 0.000 0.856 32 R HN 0.472 nan 8.270 nan 0.000 0.437 33 K N -0.132 120.144 120.400 -0.207 0.000 2.444 33 K HA -0.022 4.298 4.320 0.000 0.000 0.193 33 K C 1.448 177.878 176.600 -0.283 0.000 1.024 33 K CA 0.244 56.394 56.287 -0.228 0.000 1.077 33 K CB -0.254 32.109 32.500 -0.227 0.000 0.833 33 K HN 0.267 nan 8.250 nan 0.000 0.517 34 Y N 1.480 121.549 120.300 -0.384 0.000 2.184 34 Y HA -0.102 4.448 4.550 0.000 0.000 0.290 34 Y C 0.596 176.375 175.900 -0.201 0.000 1.129 34 Y CA 1.338 59.238 58.100 -0.334 0.000 1.144 34 Y CB 0.504 38.845 38.460 -0.199 0.000 0.995 34 Y HN -0.106 nan 8.280 nan 0.000 0.513 35 K N -0.015 120.323 120.400 -0.103 0.000 2.610 35 K HA 0.224 4.544 4.320 0.000 0.000 0.278 35 K C -3.179 173.305 176.600 -0.194 0.000 0.964 35 K CA -1.834 54.335 56.287 -0.197 0.000 0.859 35 K CB 1.762 34.133 32.500 -0.216 0.000 1.434 35 K HN -0.234 nan 8.250 nan 0.000 0.410 36 P HA 0.090 nan 4.420 nan 0.000 0.268 36 P C 0.309 177.488 177.300 -0.201 0.000 1.204 36 P CA 1.071 64.064 63.100 -0.179 0.000 0.768 36 P CB 0.459 32.073 31.700 -0.144 0.000 0.842 37 G N 1.226 109.924 108.800 -0.170 0.000 2.142 37 G HA2 -0.158 3.802 3.960 0.000 0.000 0.225 37 G HA3 -0.158 3.802 3.960 0.000 0.000 0.225 37 G C -0.155 174.659 174.900 -0.142 0.000 1.015 37 G CA -0.328 44.693 45.100 -0.131 0.000 0.716 37 G HN 0.707 nan 8.290 nan 0.000 0.508 38 c N 0.157 118.624 118.600 -0.222 0.000 2.707 38 c HA 0.999 5.569 4.570 0.000 0.000 0.313 38 c C 0.146 174.036 174.090 -0.333 0.000 1.209 38 c CA -0.817 55.422 56.329 -0.150 0.000 1.635 38 c CB 1.735 44.206 42.510 -0.066 0.000 2.206 38 c HN 0.568 nan 8.230 nan 0.000 0.485 39 H N -0.401 118.695 119.070 0.042 0.000 2.918 39 H HA 0.408 4.964 4.556 0.000 0.000 0.303 39 H C -0.965 174.424 175.328 0.101 0.000 1.380 39 H CA -0.617 55.463 56.048 0.053 0.000 1.134 39 H CB 0.970 30.773 29.762 0.068 0.000 1.842 39 H HN 0.415 nan 8.280 nan 0.000 0.533 40 L N 1.183 122.548 121.223 0.237 0.000 2.461 40 L HA 0.208 4.548 4.340 0.000 0.000 0.272 40 L C 0.893 177.941 176.870 0.296 0.000 1.197 40 L CA -0.311 54.671 54.840 0.236 0.000 0.836 40 L CB 0.404 42.538 42.059 0.125 0.000 1.105 40 L HN 0.640 nan 8.230 nan 0.000 0.477 41 A N 2.576 125.584 122.820 0.313 0.000 2.498 41 A HA 0.345 4.665 4.320 0.000 0.000 0.239 41 A C 0.228 177.891 177.584 0.132 0.000 1.068 41 A CA -0.070 52.114 52.037 0.245 0.000 0.766 41 A CB 0.151 19.327 19.000 0.292 0.000 1.003 41 A HN 0.733 nan 8.150 nan 0.000 0.497 42 S N 0.714 116.274 115.700 -0.233 0.000 2.578 42 S HA 0.848 5.318 4.470 0.000 0.000 0.301 42 S C -0.844 173.167 174.600 -0.983 0.000 1.091 42 S CA -0.559 56.970 58.200 -1.117 0.000 1.032 42 S CB 0.961 63.550 63.200 -1.018 0.000 1.064 42 S HN 0.422 nan 8.310 nan 0.000 0.508 43 F N 0.981 120.093 119.950 -1.396 0.000 2.520 43 F HA 0.515 5.042 4.527 0.000 0.000 0.322 43 F C 1.063 176.465 175.800 -0.663 0.000 1.103 43 F CA -0.783 56.898 58.000 -0.531 0.000 0.926 43 F CB 1.964 41.088 39.000 0.207 0.000 1.154 43 F HN 0.753 nan 8.300 nan 0.000 0.453 44 H N 1.677 120.724 119.070 -0.039 0.000 3.540 44 H HA 0.325 4.881 4.556 0.000 0.000 0.259 44 H C -0.219 174.909 175.328 -0.334 0.000 1.197 44 H CA 0.034 56.063 56.048 -0.031 0.000 1.136 44 H CB 0.997 30.753 29.762 -0.009 0.000 1.605 44 H HN 0.458 nan 8.280 nan 0.000 0.657 45 R N -0.039 120.093 120.500 -0.613 0.000 2.668 45 R HA 0.092 4.432 4.340 0.000 0.000 0.272 45 R C -0.041 175.905 176.300 -0.589 0.000 1.019 45 R CA -0.731 55.065 56.100 -0.506 0.000 0.894 45 R CB 1.479 31.693 30.300 -0.142 0.000 1.228 45 R HN -0.034 nan 8.270 nan 0.000 0.460 46 Y N 1.994 122.099 120.300 -0.324 0.000 2.151 46 Y HA -0.208 4.342 4.550 0.000 0.000 0.284 46 Y C 1.975 177.866 175.900 -0.015 0.000 1.166 46 Y CA 2.604 60.694 58.100 -0.016 0.000 1.163 46 Y CB -0.295 38.217 38.460 0.088 0.000 0.974 46 Y HN 0.917 nan 8.280 nan 0.000 0.511 47 G N -0.320 108.539 108.800 0.098 0.000 2.442 47 G HA2 -0.256 3.704 3.960 0.000 0.000 0.219 47 G HA3 -0.256 3.704 3.960 0.000 0.000 0.219 47 G C 1.432 176.289 174.900 -0.071 0.000 1.141 47 G CA 1.042 46.157 45.100 0.025 0.000 0.763 47 G HN 0.556 nan 8.290 nan 0.000 0.554 48 E N 0.587 120.725 120.200 -0.104 0.000 2.077 48 E HA -0.090 4.260 4.350 0.000 0.000 0.193 48 E C 2.887 179.486 176.600 -0.002 0.000 0.989 48 E CA 1.108 57.423 56.400 -0.141 0.000 0.800 48 E CB -0.160 29.399 29.700 -0.236 0.000 0.746 48 E HN 0.353 nan 8.360 nan 0.000 0.452 49 S N 1.122 116.889 115.700 0.112 0.000 2.359 49 S HA -0.142 4.328 4.470 0.000 0.000 0.224 49 S C 2.038 176.667 174.600 0.049 0.000 1.035 49 S CA 0.939 59.267 58.200 0.214 0.000 1.018 49 S CB -0.201 63.045 63.200 0.078 0.000 0.876 49 S HN 0.188 nan 8.310 nan 0.000 0.448 50 L N 0.759 121.913 121.223 -0.115 0.000 2.093 50 L HA -0.107 4.233 4.340 0.000 0.000 0.208 50 L C 2.677 179.544 176.870 -0.005 0.000 1.085 50 L CA 1.450 56.236 54.840 -0.090 0.000 0.755 50 L CB -0.495 41.472 42.059 -0.153 0.000 0.904 50 L HN 0.352 nan 8.230 nan 0.000 0.435 51 E N 0.838 121.027 120.200 -0.017 0.000 2.047 51 E HA -0.219 4.131 4.350 0.000 0.000 0.191 51 E C 2.214 178.835 176.600 0.034 0.000 0.987 51 E CA 1.264 57.659 56.400 -0.009 0.000 0.799 51 E CB 0.028 29.688 29.700 -0.067 0.000 0.752 51 E HN 0.212 nan 8.360 nan 0.000 0.449 52 I N 1.244 121.831 120.570 0.028 0.000 2.286 52 I HA -0.219 3.951 4.170 0.000 0.000 0.248 52 I C 2.425 178.650 176.117 0.179 0.000 1.115 52 I CA 1.375 62.742 61.300 0.111 0.000 1.392 52 I CB -1.503 36.588 38.000 0.151 0.000 1.065 52 I HN 0.292 nan 8.210 nan 0.000 0.418 53 A N 0.286 123.208 122.820 0.170 0.000 1.902 53 A HA -0.258 4.062 4.320 0.000 0.000 0.217 53 A C 2.380 180.050 177.584 0.145 0.000 1.181 53 A CA 1.955 54.102 52.037 0.183 0.000 0.623 53 A CB -0.646 18.446 19.000 0.153 0.000 0.818 53 A HN 0.499 nan 8.150 nan 0.000 0.443 54 E N -1.618 118.654 120.200 0.119 0.000 2.072 54 E HA -0.213 4.137 4.350 0.000 0.000 0.191 54 E C 1.847 178.528 176.600 0.136 0.000 0.985 54 E CA 1.195 57.662 56.400 0.112 0.000 0.801 54 E CB -0.341 29.416 29.700 0.095 0.000 0.750 54 E HN 0.744 nan 8.360 nan 0.000 0.452 55 Y N 1.027 121.346 120.300 0.032 0.000 2.128 55 Y HA -0.254 4.296 4.550 0.000 0.000 0.284 55 Y C 1.986 177.917 175.900 0.052 0.000 1.154 55 Y CA 1.920 60.038 58.100 0.031 0.000 1.149 55 Y CB -0.103 38.306 38.460 -0.084 0.000 0.976 55 Y HN 0.032 nan 8.280 nan 0.000 0.505 56 I N -0.304 120.088 120.570 -0.297 0.000 2.226 56 I HA -0.327 3.843 4.170 0.000 0.000 0.245 56 I C 2.394 178.331 176.117 -0.299 0.000 1.100 56 I CA 1.590 62.604 61.300 -0.476 0.000 1.374 56 I CB -0.554 37.132 38.000 -0.522 0.000 1.057 56 I HN 0.201 nan 8.210 nan 0.000 0.413 57 S N 0.296 115.931 115.700 -0.107 0.000 2.419 57 S HA -0.171 4.299 4.470 0.000 0.000 0.233 57 S C 1.423 175.995 174.600 -0.048 0.000 1.016 57 S CA 1.232 59.435 58.200 0.005 0.000 0.974 57 S CB -0.230 63.034 63.200 0.107 0.000 0.786 57 S HN 0.450 nan 8.310 nan 0.000 0.492 58 D N -0.572 119.801 120.400 -0.045 0.000 2.277 58 D HA 0.077 4.717 4.640 0.000 0.000 0.209 58 D C 0.729 176.851 176.300 -0.297 0.000 0.970 58 D CA 0.826 54.759 54.000 -0.111 0.000 0.874 58 D CB 0.009 40.810 40.800 0.002 0.000 0.982 58 D HN 0.435 nan 8.370 nan 0.000 0.504 59 Y N -0.868 119.260 120.300 -0.286 0.000 2.467 59 Y HA 0.143 4.694 4.550 0.000 0.000 0.250 59 Y C 0.210 175.955 175.900 -0.259 0.000 1.155 59 Y CA -0.290 57.630 58.100 -0.300 0.000 1.249 59 Y CB 0.299 38.494 38.460 -0.441 0.000 1.146 59 Y HN -0.093 nan 8.280 nan 0.000 0.524 60 H N 0.972 119.883 119.070 -0.264 0.000 2.762 60 H HA 0.439 4.995 4.556 0.000 0.000 0.310 60 H C -0.737 174.486 175.328 -0.176 0.000 1.004 60 H CA -1.650 54.239 56.048 -0.265 0.000 1.267 60 H CB 0.342 29.862 29.762 -0.403 0.000 1.437 60 H HN -0.099 nan 8.280 nan 0.000 0.498 61 K N 3.209 123.393 120.400 -0.361 0.000 2.168 61 K HA 0.642 4.962 4.320 0.000 0.000 0.258 61 K C 0.670 176.974 176.600 -0.492 0.000 1.010 61 K CA -0.087 55.996 56.287 -0.341 0.000 0.929 61 K CB 0.320 32.709 32.500 -0.185 0.000 0.998 61 K HN 0.915 nan 8.250 nan 0.000 0.479 62 G N 0.534 109.157 108.800 -0.294 0.000 2.760 62 G HA2 -0.156 3.804 3.960 0.000 0.000 0.246 62 G HA3 -0.156 3.804 3.960 0.000 0.000 0.246 62 G C -0.719 174.075 174.900 -0.176 0.000 1.359 62 G CA -0.419 44.555 45.100 -0.209 0.000 0.861 62 G HN 0.485 nan 8.290 nan 0.000 0.541 63 Q N 0.090 119.859 119.800 -0.052 0.000 2.165 63 Q HA 0.219 4.559 4.340 0.000 0.000 0.245 63 Q C 0.354 176.421 176.000 0.111 0.000 0.841 63 Q CA -0.145 55.682 55.803 0.039 0.000 1.078 63 Q CB 0.749 29.477 28.738 -0.016 0.000 1.169 63 Q HN 0.627 nan 8.270 nan 0.000 0.475 64 E N 1.377 121.682 120.200 0.174 0.000 2.392 64 E HA 0.094 4.444 4.350 0.000 0.000 0.264 64 E C 0.168 176.935 176.600 0.279 0.000 1.024 64 E CA -0.035 56.473 56.400 0.179 0.000 0.903 64 E CB 0.688 30.493 29.700 0.174 0.000 0.963 64 E HN 0.118 nan 8.360 nan 0.000 0.432 65 N N 0.396 119.150 118.700 0.090 0.000 2.317 65 N HA 0.158 4.899 4.740 0.000 0.000 0.245 65 N C -0.565 174.947 175.510 0.004 0.000 1.294 65 N CA -0.184 52.913 53.050 0.079 0.000 0.924 65 N CB 0.669 39.104 38.487 -0.085 0.000 1.186 65 N HN 0.074 nan 8.380 nan 0.000 0.495 66 V N 0.860 120.795 119.914 0.035 0.000 2.483 66 V HA 0.271 4.392 4.120 0.000 0.000 0.297 66 V C -0.605 175.564 176.094 0.125 0.000 1.027 66 V CA -0.821 61.479 62.300 -0.001 0.000 0.855 66 V CB 0.835 32.644 31.823 -0.023 0.000 0.995 66 V HN 0.550 nan 8.190 nan 0.000 0.424 67 W N 5.559 126.993 121.300 0.223 0.000 2.210 67 W HA 0.513 5.173 4.660 0.000 0.000 0.330 67 W C 0.453 177.132 176.519 0.268 0.000 1.334 67 W CA -0.323 57.186 57.345 0.273 0.000 1.227 67 W CB 0.612 30.221 29.460 0.248 0.000 1.178 67 W HN 0.569 nan 8.180 nan 0.000 0.560 68 I N -0.353 120.574 120.570 0.595 0.000 3.264 68 I HA 0.752 4.922 4.170 0.000 0.000 0.309 68 I C 1.048 177.518 176.117 0.587 0.000 1.099 68 I CA -1.292 60.304 61.300 0.493 0.000 0.989 68 I CB 1.401 39.612 38.000 0.353 0.000 1.250 68 I HN 0.503 nan 8.210 nan 0.000 0.478 69 G N 1.568 110.748 108.800 0.633 0.000 3.210 69 G HA2 0.253 4.213 3.960 0.000 0.000 0.220 69 G HA3 0.253 4.213 3.960 0.000 0.000 0.220 69 G C -0.110 175.223 174.900 0.722 0.000 1.200 69 G CA 0.065 45.584 45.100 0.699 0.000 0.834 69 G HN 0.361 nan 8.290 nan 0.000 0.524 70 L N 1.131 122.568 121.223 0.357 0.000 2.307 70 L HA 0.716 5.056 4.340 0.000 0.000 0.282 70 L C 0.149 177.027 176.870 0.014 0.000 1.051 70 L CA -0.837 53.881 54.840 -0.203 0.000 0.804 70 L CB 1.085 42.597 42.059 -0.912 0.000 1.197 70 L HN 0.283 nan 8.230 nan 0.000 0.431 71 R N 2.536 123.055 120.500 0.032 0.000 2.692 71 R HA 0.285 4.625 4.340 0.000 0.000 0.269 71 R C -1.785 174.502 176.300 -0.021 0.000 1.030 71 R CA -0.687 55.361 56.100 -0.086 0.000 0.882 71 R CB 1.228 31.093 30.300 -0.726 0.000 1.250 71 R HN 0.547 nan 8.270 nan 0.000 0.465 72 D N 2.133 122.418 120.400 -0.191 0.000 2.557 72 D HA 0.200 4.840 4.640 0.000 0.000 0.236 72 D C 0.656 176.740 176.300 -0.359 0.000 1.154 72 D CA -0.248 53.466 54.000 -0.478 0.000 0.985 72 D CB 0.972 41.238 40.800 -0.889 0.000 1.010 72 D HN 0.597 nan 8.370 nan 0.000 0.516 73 K N 1.484 121.721 120.400 -0.272 0.000 2.063 73 K HA -0.107 4.213 4.320 0.000 0.000 0.208 73 K C 1.270 177.701 176.600 -0.282 0.000 1.048 73 K CA 1.070 57.209 56.287 -0.246 0.000 0.928 73 K CB 0.300 32.718 32.500 -0.138 0.000 0.713 73 K HN 0.146 nan 8.250 nan 0.000 0.442 74 K N 0.494 120.742 120.400 -0.253 0.000 2.487 74 K HA 0.024 4.344 4.320 0.000 0.000 0.192 74 K C -0.335 176.086 176.600 -0.298 0.000 1.027 74 K CA 0.256 56.405 56.287 -0.230 0.000 1.054 74 K CB 0.261 32.671 32.500 -0.150 0.000 0.824 74 K HN 0.110 nan 8.250 nan 0.000 0.510 75 K N 1.502 121.639 120.400 -0.438 0.000 3.035 75 K HA -0.168 4.152 4.320 0.000 0.000 0.262 75 K C -0.330 176.179 176.600 -0.152 0.000 1.024 75 K CA 1.187 57.164 56.287 -0.518 0.000 0.748 75 K CB -1.270 30.719 32.500 -0.851 0.000 1.247 75 K HN 0.426 nan 8.250 nan 0.000 0.482 76 D N -0.642 119.680 120.400 -0.130 0.000 2.563 76 D HA 0.092 4.733 4.640 0.000 0.000 0.237 76 D C 0.169 176.528 176.300 0.099 0.000 1.282 76 D CA -0.606 53.403 54.000 0.015 0.000 0.816 76 D CB -0.257 40.536 40.800 -0.011 0.000 1.066 76 D HN 0.260 nan 8.370 nan 0.000 0.501 77 F N 0.906 120.701 119.950 -0.259 0.000 2.893 77 F HA -0.226 4.301 4.527 0.000 0.000 0.287 77 F C -0.034 175.452 175.800 -0.523 0.000 0.766 77 F CA 0.687 58.398 58.000 -0.482 0.000 1.362 77 F CB -2.134 36.728 39.000 -0.231 0.000 1.518 77 F HN 0.129 nan 8.300 nan 0.000 0.417 78 S N -0.862 114.591 115.700 -0.412 0.000 2.505 78 S HA 0.549 5.019 4.470 0.000 0.000 0.280 78 S C -0.541 173.881 174.600 -0.295 0.000 1.197 78 S CA -0.617 57.458 58.200 -0.210 0.000 1.138 78 S CB 0.003 63.151 63.200 -0.085 0.000 1.010 78 S HN 0.272 nan 8.310 nan 0.000 0.480 79 W N 2.293 123.644 121.300 0.084 0.000 2.304 79 W HA 0.455 5.115 4.660 0.000 0.000 0.313 79 W C 0.601 177.045 176.519 -0.125 0.000 1.323 79 W CA -0.434 56.903 57.345 -0.013 0.000 1.223 79 W CB 0.290 29.779 29.460 0.048 0.000 1.237 79 W HN 0.555 nan 8.180 nan 0.000 0.535 80 E N 1.665 121.874 120.200 0.016 0.000 2.288 80 E HA 0.351 4.701 4.350 0.000 0.000 0.268 80 E C -1.319 175.250 176.600 -0.052 0.000 0.885 80 E CA -1.125 55.260 56.400 -0.025 0.000 0.767 80 E CB 1.589 31.321 29.700 0.053 0.000 1.220 80 E HN 0.347 nan 8.360 nan 0.000 0.427 81 W N 1.171 122.586 121.300 0.193 0.000 2.316 81 W HA 0.121 4.782 4.660 0.000 0.000 0.321 81 W C 1.649 178.246 176.519 0.129 0.000 1.203 81 W CA -0.328 57.123 57.345 0.176 0.000 1.214 81 W CB 1.147 30.711 29.460 0.173 0.000 1.169 81 W HN 0.653 nan 8.180 nan 0.000 0.561 82 T N -2.687 112.112 114.554 0.409 0.000 3.007 82 T HA -0.240 4.110 4.350 0.000 0.000 0.270 82 T C 0.985 175.592 174.700 -0.154 0.000 1.107 82 T CA 1.534 63.763 62.100 0.214 0.000 1.118 82 T CB -0.204 68.837 68.868 0.287 0.000 0.889 82 T HN 0.518 nan 8.240 nan 0.000 0.506 83 D N 0.989 121.290 120.400 -0.165 0.000 2.340 83 D HA 0.015 4.655 4.640 0.000 0.000 0.220 83 D C 1.016 177.246 176.300 -0.115 0.000 1.039 83 D CA -0.253 53.473 54.000 -0.456 0.000 0.866 83 D CB -0.549 40.114 40.800 -0.227 0.000 0.913 83 D HN 0.462 nan 8.370 nan 0.000 0.523 84 R N -0.599 119.935 120.500 0.056 0.000 3.951 84 R HA -0.161 4.179 4.340 0.000 0.000 0.352 84 R C 0.053 176.448 176.300 0.157 0.000 1.178 84 R CA 0.865 57.034 56.100 0.115 0.000 0.949 84 R CB -2.592 27.741 30.300 0.054 0.000 1.452 84 R HN 0.494 nan 8.270 nan 0.000 0.540 85 S N -1.251 114.578 115.700 0.216 0.000 2.624 85 S HA 0.366 4.836 4.470 0.000 0.000 0.263 85 S C 0.772 175.607 174.600 0.392 0.000 1.287 85 S CA -0.891 57.429 58.200 0.200 0.000 0.990 85 S CB 1.728 65.010 63.200 0.136 0.000 0.950 85 S HN 0.295 nan 8.310 nan 0.000 0.561 86 C N 1.657 121.150 119.300 0.322 0.000 2.644 86 C HA 0.411 4.871 4.460 0.000 0.000 0.417 86 C C 0.997 176.381 174.990 0.656 0.000 1.304 86 C CA -0.154 59.099 59.018 0.392 0.000 2.035 86 C CB -0.239 27.648 27.740 0.244 0.000 2.673 86 C HN 0.891 nan 8.230 nan 0.000 0.602 87 T N 4.029 118.909 114.554 0.543 0.000 3.414 87 T HA 0.133 4.483 4.350 0.000 0.000 0.304 87 T C 0.368 175.345 174.700 0.462 0.000 1.241 87 T CA 0.049 62.486 62.100 0.563 0.000 1.076 87 T CB -0.430 68.615 68.868 0.294 0.000 1.134 87 T HN 0.832 nan 8.240 nan 0.000 0.759 88 D N 0.864 121.591 120.400 0.544 0.000 2.538 88 D HA 0.111 4.751 4.640 0.000 0.000 0.231 88 D C -0.263 176.325 176.300 0.480 0.000 1.229 88 D CA -0.480 53.773 54.000 0.421 0.000 0.828 88 D CB 0.003 41.019 40.800 0.360 0.000 1.035 88 D HN 0.476 nan 8.370 nan 0.000 0.495 89 Y N 0.173 120.696 120.300 0.371 0.000 2.424 89 Y HA 0.495 5.045 4.550 0.000 0.000 0.323 89 Y C -2.406 173.664 175.900 0.283 0.000 1.174 89 Y CA -1.021 57.256 58.100 0.295 0.000 1.060 89 Y CB 1.136 39.791 38.460 0.325 0.000 1.314 89 Y HN -0.070 nan 8.280 nan 0.000 0.439 90 L N 4.895 125.661 121.223 -0.761 0.000 2.455 90 L HA 0.637 4.977 4.340 0.000 0.000 0.264 90 L C -0.653 175.372 176.870 -1.409 0.000 0.968 90 L CA -0.855 53.433 54.840 -0.921 0.000 0.827 90 L CB 2.649 44.485 42.059 -0.371 0.000 1.317 90 L HN 0.705 nan 8.230 nan 0.000 0.407 91 T N 1.033 114.361 114.554 -2.042 0.000 3.583 91 T HA 0.327 4.677 4.350 0.000 0.000 0.266 91 T C -1.065 172.909 174.700 -1.211 0.000 1.296 91 T CA -0.266 60.995 62.100 -1.399 0.000 1.668 91 T CB -0.114 68.035 68.868 -1.199 0.000 0.832 91 T HN 0.384 nan 8.240 nan 0.000 0.649 92 W N 2.160 123.113 121.300 -0.579 0.000 2.170 92 W HA 0.402 5.062 4.660 0.000 0.000 0.336 92 W C 0.944 177.332 176.519 -0.220 0.000 1.283 92 W CA -0.463 56.707 57.345 -0.293 0.000 1.224 92 W CB 0.408 29.759 29.460 -0.182 0.000 1.132 92 W HN 0.408 nan 8.180 nan 0.000 0.571 93 D N 1.654 122.155 120.400 0.168 0.000 2.384 93 D HA 0.004 4.644 4.640 0.000 0.000 0.244 93 D C -0.255 176.078 176.300 0.056 0.000 1.251 93 D CA -0.320 53.718 54.000 0.063 0.000 0.961 93 D CB 0.615 41.453 40.800 0.064 0.000 1.116 93 D HN 0.217 nan 8.370 nan 0.000 0.484 94 K N 1.061 121.468 120.400 0.012 0.000 2.466 94 K HA -0.126 4.194 4.320 0.000 0.000 0.278 94 K C -0.202 176.391 176.600 -0.012 0.000 1.048 94 K CA 0.550 56.835 56.287 -0.004 0.000 1.088 94 K CB -0.464 32.027 32.500 -0.016 0.000 0.884 94 K HN 0.551 nan 8.250 nan 0.000 0.478 95 N N 2.070 120.755 118.700 -0.024 0.000 2.741 95 N HA -0.192 4.548 4.740 0.000 0.000 0.250 95 N C -1.131 174.339 175.510 -0.067 0.000 1.115 95 N CA 0.529 53.553 53.050 -0.043 0.000 0.724 95 N CB -0.423 38.043 38.487 -0.036 0.000 1.090 95 N HN 0.607 nan 8.380 nan 0.000 0.558 96 Q N -0.349 119.399 119.800 -0.086 0.000 2.387 96 Q HA 0.529 4.869 4.340 0.000 0.000 0.273 96 Q C -2.494 173.167 176.000 -0.566 0.000 1.089 96 Q CA -1.562 54.125 55.803 -0.195 0.000 0.824 96 Q CB 1.926 30.666 28.738 0.004 0.000 1.367 96 Q HN 0.023 nan 8.270 nan 0.000 0.443 97 P HA 0.178 nan 4.420 nan 0.000 0.281 97 P C -0.419 176.770 177.300 -0.185 0.000 1.249 97 P CA -0.173 62.477 63.100 -0.750 0.000 0.810 97 P CB 1.056 32.026 31.700 -1.216 0.000 1.008 98 D N -0.821 119.572 120.400 -0.013 0.000 2.500 98 D HA -0.011 4.629 4.640 0.000 0.000 0.217 98 D C 0.081 176.517 176.300 0.226 0.000 1.159 98 D CA -0.209 53.857 54.000 0.110 0.000 0.828 98 D CB -0.911 39.934 40.800 0.075 0.000 1.039 98 D HN 0.264 nan 8.370 nan 0.000 0.512 99 H N 0.265 119.322 119.070 -0.022 0.000 2.604 99 H HA -0.242 4.314 4.556 0.000 0.000 0.321 99 H C -0.878 174.407 175.328 -0.070 0.000 1.132 99 H CA 0.013 55.947 56.048 -0.190 0.000 1.129 99 H CB -2.866 26.736 29.762 -0.266 0.000 1.526 99 H HN 0.455 nan 8.280 nan 0.000 0.415 100 Y N 1.611 121.884 120.300 -0.045 0.000 2.852 100 Y HA -0.110 4.440 4.550 0.000 0.000 0.343 100 Y C 1.289 177.148 175.900 -0.068 0.000 1.280 100 Y CA 1.041 59.117 58.100 -0.039 0.000 1.604 100 Y CB 0.259 38.699 38.460 -0.033 0.000 1.216 100 Y HN 0.579 nan 8.280 nan 0.000 0.541 101 Q N 3.796 123.322 119.800 -0.456 0.000 2.450 101 Q HA -0.555 3.785 4.340 0.000 0.000 0.255 101 Q C 0.378 176.256 176.000 -0.202 0.000 1.003 101 Q CA 1.110 56.675 55.803 -0.398 0.000 1.097 101 Q CB -1.740 26.661 28.738 -0.561 0.000 1.544 101 Q HN 1.008 nan 8.270 nan 0.000 0.531 102 N N 0.098 118.704 118.700 -0.157 0.000 2.727 102 N HA -0.249 4.491 4.740 0.000 0.000 0.249 102 N C 0.434 175.814 175.510 -0.218 0.000 1.048 102 N CA 1.290 54.248 53.050 -0.153 0.000 0.714 102 N CB -0.192 38.301 38.487 0.011 0.000 0.959 102 N HN 0.647 nan 8.380 nan 0.000 0.544 103 K N -1.007 119.170 120.400 -0.372 0.000 2.477 103 K HA 0.178 4.498 4.320 0.000 0.000 0.208 103 K C -0.625 175.694 176.600 -0.470 0.000 1.117 103 K CA -0.243 55.887 56.287 -0.262 0.000 1.039 103 K CB 0.415 32.862 32.500 -0.088 0.000 0.937 103 K HN 0.213 nan 8.250 nan 0.000 0.570 104 E N 0.867 120.560 120.200 -0.844 0.000 2.092 104 E HA 0.289 4.639 4.350 0.000 0.000 0.271 104 E C -1.064 174.922 176.600 -1.023 0.000 0.919 104 E CA -0.573 55.464 56.400 -0.606 0.000 0.760 104 E CB 0.698 30.267 29.700 -0.217 0.000 1.106 104 E HN 0.182 nan 8.360 nan 0.000 0.408 105 F N 0.421 120.297 119.950 -0.122 0.000 2.838 105 F HA 0.245 4.772 4.527 0.000 0.000 0.329 105 F C 0.119 175.835 175.800 -0.140 0.000 1.116 105 F CA -0.390 57.503 58.000 -0.178 0.000 1.155 105 F CB 0.877 39.667 39.000 -0.350 0.000 1.106 105 F HN 0.325 nan 8.300 nan 0.000 0.538 106 c N 0.943 119.529 118.600 -0.024 0.000 2.561 106 c HA 0.788 5.358 4.570 0.000 0.000 0.319 106 c C 0.144 174.331 174.090 0.162 0.000 1.198 106 c CA -1.052 55.080 56.329 -0.329 0.000 1.665 106 c CB 1.817 43.818 42.510 -0.849 0.000 2.258 106 c HN -0.041 nan 8.230 nan 0.000 0.493 107 V N 3.129 123.151 119.914 0.181 0.000 2.483 107 V HA 0.543 4.664 4.120 0.000 0.000 0.295 107 V C -0.060 176.321 176.094 0.479 0.000 1.035 107 V CA -0.264 62.197 62.300 0.267 0.000 0.896 107 V CB 1.508 33.271 31.823 -0.100 0.000 0.986 107 V HN 0.996 nan 8.190 nan 0.000 0.447 108 E N 4.710 125.102 120.200 0.321 0.000 2.312 108 E HA 0.670 5.020 4.350 0.000 0.000 0.267 108 E C -1.433 175.235 176.600 0.113 0.000 0.894 108 E CA -1.020 55.500 56.400 0.200 0.000 0.773 108 E CB 2.255 31.908 29.700 -0.077 0.000 1.241 108 E HN 0.456 nan 8.360 nan 0.000 0.432 109 L N 1.756 123.057 121.223 0.130 0.000 2.349 109 L HA 0.264 4.604 4.340 0.000 0.000 0.275 109 L C -0.313 176.637 176.870 0.134 0.000 1.115 109 L CA -1.057 53.903 54.840 0.199 0.000 0.820 109 L CB 1.258 43.498 42.059 0.302 0.000 1.135 109 L HN 0.420 nan 8.230 nan 0.000 0.445 110 V N 2.723 122.669 119.914 0.054 0.000 2.385 110 V HA 0.015 4.135 4.120 0.000 0.000 0.269 110 V C 1.158 177.061 176.094 -0.319 0.000 1.043 110 V CA 0.149 62.403 62.300 -0.077 0.000 0.906 110 V CB 1.146 32.946 31.823 -0.038 0.000 0.995 110 V HN 0.974 nan 8.190 nan 0.000 0.467 111 S N 4.348 119.783 115.700 -0.442 0.000 2.374 111 S HA -0.150 4.320 4.470 0.000 0.000 0.227 111 S C 1.728 176.021 174.600 -0.510 0.000 1.037 111 S CA 1.759 59.471 58.200 -0.814 0.000 1.024 111 S CB -0.236 62.755 63.200 -0.348 0.000 0.861 111 S HN 0.698 nan 8.310 nan 0.000 0.456 112 L N 0.929 121.989 121.223 -0.271 0.000 2.265 112 L HA -0.059 4.281 4.340 0.000 0.000 0.215 112 L C 2.145 178.922 176.870 -0.155 0.000 1.117 112 L CA 1.510 56.246 54.840 -0.174 0.000 0.782 112 L CB -0.762 41.229 42.059 -0.113 0.000 0.914 112 L HN 0.509 nan 8.230 nan 0.000 0.441 113 T N -3.764 110.684 114.554 -0.176 0.000 3.206 113 T HA 0.296 4.646 4.350 0.000 0.000 0.253 113 T C 1.263 175.892 174.700 -0.118 0.000 1.042 113 T CA 0.223 62.254 62.100 -0.116 0.000 0.931 113 T CB 0.345 69.164 68.868 -0.081 0.000 1.029 113 T HN 0.411 nan 8.240 nan 0.000 0.564 114 G N 1.495 110.179 108.800 -0.193 0.000 2.198 114 G HA2 -0.337 3.623 3.960 0.000 0.000 0.260 114 G HA3 -0.337 3.623 3.960 0.000 0.000 0.260 114 G C 0.329 175.242 174.900 0.023 0.000 1.025 114 G CA 0.052 45.094 45.100 -0.096 0.000 0.769 114 G HN 0.751 nan 8.290 nan 0.000 0.507 115 Y N -3.142 117.179 120.300 0.034 0.000 3.929 115 Y HA -0.306 4.244 4.550 0.000 0.000 0.225 115 Y C 1.899 177.834 175.900 0.059 0.000 1.200 115 Y CA 1.514 59.648 58.100 0.058 0.000 1.791 115 Y CB -1.710 36.793 38.460 0.072 0.000 1.561 115 Y HN 0.534 nan 8.280 nan 0.000 0.657 116 R N -0.257 120.288 120.500 0.075 0.000 2.146 116 R HA 0.298 4.638 4.340 0.000 0.000 0.206 116 R C 0.364 176.627 176.300 -0.062 0.000 1.049 116 R CA 0.537 56.648 56.100 0.019 0.000 1.029 116 R CB 0.364 30.644 30.300 -0.033 0.000 0.949 116 R HN 0.196 nan 8.270 nan 0.000 0.471 117 L N 0.359 121.549 121.223 -0.054 0.000 2.334 117 L HA 0.404 4.744 4.340 0.000 0.000 0.270 117 L C -0.663 176.260 176.870 0.089 0.000 1.018 117 L CA -1.081 53.676 54.840 -0.138 0.000 0.811 117 L CB 0.989 42.986 42.059 -0.103 0.000 1.271 117 L HN -0.077 nan 8.230 nan 0.000 0.443 118 W N 0.712 121.930 121.300 -0.137 0.000 2.509 118 W HA 0.491 5.151 4.660 0.000 0.000 0.351 118 W C -0.205 176.397 176.519 0.139 0.000 1.107 118 W CA -0.978 56.294 57.345 -0.122 0.000 1.264 118 W CB 0.793 29.957 29.460 -0.493 0.000 1.312 118 W HN 0.381 nan 8.180 nan 0.000 0.608 119 N N 1.260 120.204 118.700 0.406 0.000 2.287 119 N HA 0.158 4.898 4.740 0.000 0.000 0.289 119 N C -1.588 174.124 175.510 0.337 0.000 1.066 119 N CA -0.449 52.809 53.050 0.347 0.000 0.841 119 N CB 1.393 39.979 38.487 0.165 0.000 1.599 119 N HN 0.316 nan 8.380 nan 0.000 0.476 120 D N 1.259 121.820 120.400 0.268 0.000 2.308 120 D HA 0.294 4.934 4.640 0.000 0.000 0.251 120 D C -0.452 175.954 176.300 0.177 0.000 1.127 120 D CA -0.034 54.103 54.000 0.229 0.000 0.876 120 D CB 1.589 42.518 40.800 0.215 0.000 1.176 120 D HN 0.472 nan 8.370 nan 0.000 0.446 121 Q N 1.349 121.289 119.800 0.233 0.000 2.451 121 Q HA 0.411 4.751 4.340 0.000 0.000 0.281 121 Q C -1.395 174.745 176.000 0.234 0.000 1.099 121 Q CA -1.054 54.888 55.803 0.231 0.000 0.806 121 Q CB 1.966 30.876 28.738 0.287 0.000 1.419 121 Q HN 0.323 nan 8.270 nan 0.000 0.427 122 V N 2.995 123.026 119.914 0.194 0.000 2.509 122 V HA -0.104 4.016 4.120 0.000 0.000 0.297 122 V C 1.059 177.328 176.094 0.292 0.000 1.014 122 V CA 0.313 62.712 62.300 0.165 0.000 1.127 122 V CB 0.072 31.983 31.823 0.146 0.000 0.925 122 V HN 1.033 nan 8.190 nan 0.000 0.480 123 c N 3.379 122.074 118.600 0.159 0.000 2.409 123 c HA -0.088 4.482 4.570 0.000 0.000 0.284 123 c C 2.149 176.348 174.090 0.183 0.000 1.354 123 c CA 0.351 56.720 56.329 0.068 0.000 1.787 123 c CB -0.940 41.546 42.510 -0.040 0.000 1.900 123 c HN 0.888 nan 8.230 nan 0.000 0.520 124 E N 1.145 121.471 120.200 0.210 0.000 2.489 124 E HA 0.074 4.424 4.350 0.000 0.000 0.193 124 E C 0.837 177.604 176.600 0.278 0.000 1.057 124 E CA 0.143 56.666 56.400 0.205 0.000 0.866 124 E CB -0.054 29.727 29.700 0.134 0.000 0.916 124 E HN 0.555 nan 8.360 nan 0.000 0.500 125 S N 1.605 117.544 115.700 0.398 0.000 2.573 125 S HA 0.104 4.574 4.470 0.000 0.000 0.277 125 S C 0.491 175.350 174.600 0.430 0.000 1.346 125 S CA -0.020 58.391 58.200 0.352 0.000 1.034 125 S CB 0.907 64.291 63.200 0.306 0.000 0.879 125 S HN -0.050 nan 8.310 nan 0.000 0.528 126 K N 2.733 123.276 120.400 0.239 0.000 2.240 126 K HA 0.500 4.820 4.320 0.000 0.000 0.271 126 K C -0.951 175.690 176.600 0.069 0.000 1.018 126 K CA -0.450 55.971 56.287 0.223 0.000 0.874 126 K CB 1.140 33.730 32.500 0.149 0.000 1.098 126 K HN 0.510 nan 8.250 nan 0.000 0.458 127 D N 0.106 120.518 120.400 0.020 0.000 2.559 127 D HA 0.500 5.140 4.640 0.000 0.000 0.250 127 D C -0.449 175.876 176.300 0.042 0.000 1.135 127 D CA -0.522 53.340 54.000 -0.230 0.000 0.955 127 D CB 1.733 41.925 40.800 -1.013 0.000 1.442 127 D HN 0.473 nan 8.370 nan 0.000 0.471 128 A N -0.109 122.715 122.820 0.006 0.000 2.251 128 A HA 0.740 5.060 4.320 0.000 0.000 0.278 128 A C -0.666 177.034 177.584 0.194 0.000 1.206 128 A CA -0.025 52.034 52.037 0.037 0.000 0.822 128 A CB 0.105 18.944 19.000 -0.268 0.000 1.187 128 A HN 0.500 nan 8.150 nan 0.000 0.504 129 F N -3.119 116.831 119.950 -0.001 0.000 2.668 129 F HA 0.631 5.158 4.527 0.000 0.000 0.309 129 F C -1.374 174.500 175.800 0.123 0.000 1.117 129 F CA -1.206 56.865 58.000 0.118 0.000 0.951 129 F CB 1.368 40.481 39.000 0.188 0.000 1.323 129 F HN 0.446 nan 8.300 nan 0.000 0.451 130 L N 3.155 124.564 121.223 0.310 0.000 2.294 130 L HA 0.533 4.873 4.340 0.000 0.000 0.283 130 L C -0.980 176.107 176.870 0.362 0.000 1.015 130 L CA -0.444 54.544 54.840 0.246 0.000 0.831 130 L CB 0.928 43.151 42.059 0.273 0.000 1.217 130 L HN 0.925 nan 8.230 nan 0.000 0.420 131 c N 3.197 122.011 118.600 0.356 0.000 2.382 131 c HA 0.464 5.034 4.570 0.000 0.000 0.363 131 c C 0.222 174.493 174.090 0.302 0.000 1.213 131 c CA -0.398 56.155 56.329 0.373 0.000 2.363 131 c CB 1.519 44.304 42.510 0.458 0.000 2.397 131 c HN 0.742 nan 8.230 nan 0.000 0.573 132 Q N 0.938 120.872 119.800 0.224 0.000 2.323 132 Q HA 0.667 5.007 4.340 0.000 0.000 0.271 132 Q C -1.700 174.311 176.000 0.019 0.000 1.048 132 Q CA -0.248 55.530 55.803 -0.041 0.000 0.792 132 Q CB 1.683 30.338 28.738 -0.139 0.000 1.280 132 Q HN 0.888 nan 8.270 nan 0.000 0.441 133 c N 2.392 120.953 118.600 -0.066 0.000 3.090 133 c HA 0.569 5.139 4.570 0.000 0.000 0.305 133 c C -1.040 172.926 174.090 -0.205 0.000 1.292 133 c CA -0.827 55.388 56.329 -0.190 0.000 1.482 133 c CB 2.314 44.541 42.510 -0.472 0.000 1.897 133 c HN 0.866 nan 8.230 nan 0.000 0.469 134 K N 0.923 121.159 120.400 -0.273 0.000 2.265 134 K HA 0.686 5.006 4.320 0.000 0.000 0.267 134 K C -1.159 175.248 176.600 -0.322 0.000 0.994 134 K CA -0.018 56.163 56.287 -0.175 0.000 0.860 134 K CB 0.795 33.219 32.500 -0.127 0.000 1.099 134 K HN 0.447 nan 8.250 nan 0.000 0.448 135 F N 0.000 119.843 119.950 -0.179 0.000 2.286 135 F HA 0.000 4.527 4.527 0.000 0.000 0.279 135 F CA 0.000 57.893 58.000 -0.178 0.000 1.383 135 F CB 0.000 38.863 39.000 -0.229 0.000 1.145 135 F HN 0.000 nan 8.300 nan 0.000 0.574