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 1ktg_1_A DATA FIRST_RESID 2 DATA SEQUENCE VVKAAGLVIY RKLAGKIEFL LLQASYPPHH WTPPKGHVDP GEDEWQAAIR DATA SEQUENCE ETKEEANITK EQLTIHEDCH ETLFYEAKGK PKSVKYWLAK LNNPDDVQLS DATA SEQUENCE HEHQNWKWCE LEDAIKIADY AEMGSLLRKF SAFLAGF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.073 176.094 -0.035 0.000 1.182 2 V CA 0.000 62.277 62.300 -0.038 0.000 1.235 2 V CB 0.000 31.797 31.823 -0.042 0.000 1.184 3 V N 6.028 125.918 119.914 -0.040 0.000 2.485 3 V HA 0.482 4.597 4.120 -0.009 0.000 0.287 3 V C 0.810 176.905 176.094 0.002 0.000 1.022 3 V CA 0.894 63.184 62.300 -0.017 0.000 1.067 3 V CB 0.835 32.657 31.823 -0.003 0.000 0.967 3 V HN 1.102 nan 8.190 nan 0.000 0.479 4 K N 3.354 123.774 120.400 0.033 0.000 2.185 4 K HA 0.890 5.205 4.320 -0.009 0.000 0.269 4 K C -0.191 176.447 176.600 0.064 0.000 0.987 4 K CA 0.029 56.329 56.287 0.022 0.000 0.865 4 K CB 1.777 34.288 32.500 0.018 0.000 1.090 4 K HN 1.301 nan 8.250 nan 0.000 0.450 5 A N 0.173 122.980 122.820 -0.021 0.000 2.569 5 A HA 1.012 5.326 4.320 -0.009 0.000 0.290 5 A C -0.821 176.696 177.584 -0.112 0.000 1.136 5 A CA -0.221 51.772 52.037 -0.073 0.000 0.710 5 A CB 1.441 20.322 19.000 -0.197 0.000 1.303 5 A HN 2.157 nan 8.150 nan 0.000 0.413 6 A N -1.076 121.667 122.820 -0.130 0.000 2.610 6 A HA 0.956 5.270 4.320 -0.009 0.000 0.291 6 A C -0.214 177.263 177.584 -0.179 0.000 1.086 6 A CA 0.061 52.008 52.037 -0.150 0.000 0.677 6 A CB 1.101 20.139 19.000 0.064 0.000 1.278 6 A HN 2.559 nan 8.150 nan 0.000 0.414 7 G N -0.966 107.709 108.800 -0.207 0.000 2.619 7 G HA2 0.607 4.561 3.960 -0.009 0.000 0.305 7 G HA3 0.607 4.561 3.960 -0.009 0.000 0.305 7 G C -2.029 173.013 174.900 0.237 0.000 1.330 7 G CA -0.604 44.477 45.100 -0.033 0.000 0.789 7 G HN 0.929 nan 8.290 nan 0.000 0.487 8 L N 0.615 122.026 121.223 0.315 0.000 2.381 8 L HA 0.457 4.792 4.340 -0.009 0.000 0.274 8 L C -0.361 176.745 176.870 0.394 0.000 0.988 8 L CA -1.049 54.005 54.840 0.357 0.000 0.824 8 L CB 2.328 44.475 42.059 0.147 0.000 1.263 8 L HN 0.253 nan 8.230 nan 0.000 0.410 9 V N 5.018 125.212 119.914 0.467 0.000 2.352 9 V HA 0.136 4.251 4.120 -0.009 0.000 0.253 9 V C 0.572 176.924 176.094 0.431 0.000 1.083 9 V CA -0.122 62.415 62.300 0.394 0.000 0.993 9 V CB 0.232 32.341 31.823 0.477 0.000 1.111 9 V HN 0.383 nan 8.190 nan 0.000 0.490 10 I N 6.606 127.368 120.570 0.321 0.000 2.441 10 I HA 0.320 4.485 4.170 -0.009 0.000 0.287 10 I C 0.017 176.404 176.117 0.451 0.000 1.049 10 I CA -0.050 61.423 61.300 0.289 0.000 1.381 10 I CB 0.516 38.598 38.000 0.137 0.000 1.409 10 I HN 0.697 nan 8.210 nan 0.000 0.523 11 Y N 5.748 126.207 120.300 0.265 0.000 2.605 11 Y HA 0.841 5.386 4.550 -0.009 0.000 0.343 11 Y C -0.487 175.503 175.900 0.151 0.000 1.036 11 Y CA -1.383 56.824 58.100 0.177 0.000 1.065 11 Y CB 1.578 39.955 38.460 -0.139 0.000 1.288 11 Y HN 0.653 nan 8.280 nan 0.000 0.481 12 R N 1.243 121.755 120.500 0.021 0.000 2.855 12 R HA 0.646 4.981 4.340 -0.009 0.000 0.266 12 R C -1.877 174.373 176.300 -0.085 0.000 1.034 12 R CA -1.277 54.675 56.100 -0.247 0.000 0.944 12 R CB 2.185 32.159 30.300 -0.543 0.000 1.219 12 R HN 0.761 nan 8.270 nan 0.000 0.474 13 K N 1.568 121.903 120.400 -0.107 0.000 2.339 13 K HA 0.318 4.632 4.320 -0.009 0.000 0.264 13 K C -1.504 175.038 176.600 -0.097 0.000 0.986 13 K CA -0.812 55.454 56.287 -0.035 0.000 0.866 13 K CB 1.334 33.852 32.500 0.029 0.000 1.103 13 K HN 0.437 nan 8.250 nan 0.000 0.441 14 L N 3.882 125.049 121.223 -0.093 0.000 2.295 14 L HA 0.413 4.747 4.340 -0.009 0.000 0.281 14 L C 0.014 176.852 176.870 -0.054 0.000 1.018 14 L CA 0.466 55.244 54.840 -0.103 0.000 0.841 14 L CB 0.957 42.939 42.059 -0.129 0.000 1.218 14 L HN 0.834 nan 8.230 nan 0.000 0.424 15 A N 3.874 126.667 122.820 -0.046 0.000 2.783 15 A HA 0.069 4.383 4.320 -0.009 0.000 0.292 15 A C 1.545 179.121 177.584 -0.013 0.000 1.495 15 A CA 1.373 53.394 52.037 -0.026 0.000 0.787 15 A CB -2.148 16.838 19.000 -0.022 0.000 1.017 15 A HN 2.430 nan 8.150 nan 0.000 0.516 16 G N -2.247 106.548 108.800 -0.008 0.000 2.217 16 G HA2 -0.155 3.800 3.960 -0.009 0.000 0.246 16 G HA3 -0.155 3.800 3.960 -0.009 0.000 0.246 16 G C 0.113 175.020 174.900 0.012 0.000 0.990 16 G CA 1.116 46.220 45.100 0.007 0.000 0.627 16 G HN 1.651 nan 8.290 nan 0.000 0.522 17 K N 1.303 121.705 120.400 0.003 0.000 2.185 17 K HA 0.645 4.960 4.320 -0.009 0.000 0.269 17 K C 0.661 177.262 176.600 0.001 0.000 0.987 17 K CA -1.010 55.282 56.287 0.008 0.000 0.865 17 K CB 0.364 32.870 32.500 0.010 0.000 1.090 17 K HN 0.059 nan 8.250 nan 0.000 0.450 18 I N 4.052 124.620 120.570 -0.003 0.000 2.556 18 I HA 0.111 4.275 4.170 -0.009 0.000 0.284 18 I C 0.138 176.193 176.117 -0.104 0.000 1.114 18 I CA 0.358 61.622 61.300 -0.059 0.000 1.418 18 I CB 0.526 38.448 38.000 -0.131 0.000 1.394 18 I HN 0.665 nan 8.210 nan 0.000 0.552 19 E N 5.527 125.659 120.200 -0.114 0.000 2.293 19 E HA 0.490 4.835 4.350 -0.009 0.000 0.270 19 E C -1.491 175.133 176.600 0.040 0.000 0.879 19 E CA -0.572 55.849 56.400 0.034 0.000 0.756 19 E CB 2.290 32.114 29.700 0.207 0.000 1.208 19 E HN 0.229 nan 8.360 nan 0.000 0.428 20 F N 1.564 121.745 119.950 0.385 0.000 2.443 20 F HA 0.324 4.848 4.527 -0.004 0.000 0.335 20 F C -0.063 175.818 175.800 0.135 0.000 1.104 20 F CA -1.077 57.108 58.000 0.308 0.000 1.013 20 F CB 0.901 40.002 39.000 0.167 0.000 1.136 20 F HN 0.247 nan 8.300 nan 0.000 0.470 21 L N 4.872 126.116 121.223 0.036 0.000 2.281 21 L HA 0.502 4.836 4.340 -0.009 0.000 0.285 21 L C -1.112 175.682 176.870 -0.127 0.000 1.074 21 L CA 0.009 54.559 54.840 -0.483 0.000 0.817 21 L CB 0.149 41.630 42.059 -0.962 0.000 1.168 21 L HN 0.492 nan 8.230 nan 0.000 0.434 22 L N 6.068 127.275 121.223 -0.027 0.000 2.362 22 L HA 0.569 4.903 4.340 -0.009 0.000 0.271 22 L C -0.890 176.147 176.870 0.278 0.000 1.002 22 L CA -0.759 54.179 54.840 0.163 0.000 0.818 22 L CB 1.933 44.145 42.059 0.254 0.000 1.298 22 L HN 0.517 nan 8.230 nan 0.000 0.420 23 L N 2.321 123.641 121.223 0.162 0.000 2.346 23 L HA 0.497 4.832 4.340 -0.009 0.000 0.276 23 L C -0.433 176.334 176.870 -0.171 0.000 1.006 23 L CA -0.497 54.318 54.840 -0.042 0.000 0.817 23 L CB 1.973 43.751 42.059 -0.468 0.000 1.272 23 L HN 0.590 nan 8.230 nan 0.000 0.421 24 Q N 2.172 121.635 119.800 -0.562 0.000 2.303 24 Q HA 0.549 4.883 4.340 -0.009 0.000 0.257 24 Q C -0.348 175.440 176.000 -0.354 0.000 0.941 24 Q CA -0.644 54.553 55.803 -1.010 0.000 0.931 24 Q CB 1.862 29.514 28.738 -1.810 0.000 1.215 24 Q HN 0.779 nan 8.270 nan 0.000 0.437 25 A N 2.505 125.126 122.820 -0.331 0.000 2.498 25 A HA 0.069 4.384 4.320 -0.009 0.000 0.239 25 A C 0.947 178.462 177.584 -0.114 0.000 1.068 25 A CA 0.452 52.299 52.037 -0.317 0.000 0.766 25 A CB 0.273 19.067 19.000 -0.343 0.000 1.003 25 A HN 0.941 nan 8.150 nan 0.000 0.497 26 S N -0.368 115.253 115.700 -0.131 0.000 2.593 26 S HA 0.293 4.757 4.470 -0.009 0.000 0.217 26 S C 0.451 175.158 174.600 0.179 0.000 0.966 26 S CA 0.562 58.766 58.200 0.006 0.000 0.914 26 S CB -0.791 62.390 63.200 -0.031 0.000 0.776 26 S HN 1.494 nan 8.310 nan 0.000 0.523 27 Y N 1.138 121.506 120.300 0.114 0.000 2.429 27 Y HA 0.816 5.361 4.550 -0.009 0.000 0.342 27 Y C -3.164 172.567 175.900 -0.282 0.000 1.004 27 Y CA -3.597 54.508 58.100 0.009 0.000 1.075 27 Y CB 0.398 38.856 38.460 -0.004 0.000 1.214 27 Y HN 0.108 nan 8.280 nan 0.000 0.455 28 P HA 0.202 nan 4.420 nan 0.000 0.269 28 P C -2.191 174.982 177.300 -0.212 0.000 1.215 28 P CA -1.228 61.461 63.100 -0.684 0.000 0.780 28 P CB 0.757 32.206 31.700 -0.419 0.000 0.898 29 P HA 0.044 nan 4.420 nan 0.000 0.255 29 P C -0.396 176.911 177.300 0.011 0.000 1.301 29 P CA 0.088 63.142 63.100 -0.077 0.000 0.817 29 P CB -0.478 31.235 31.700 0.022 0.000 1.259 30 H N -0.999 118.158 119.070 0.146 0.000 2.791 30 H HA -0.147 4.404 4.556 -0.008 0.000 0.302 30 H C 0.710 176.030 175.328 -0.014 0.000 1.198 30 H CA 0.618 56.662 56.048 -0.006 0.000 1.145 30 H CB -2.797 26.943 29.762 -0.036 0.000 1.385 30 H HN 0.586 nan 8.280 nan 0.000 0.409 31 H N -1.757 117.362 119.070 0.080 0.000 2.597 31 H HA 0.271 4.822 4.556 -0.008 0.000 0.370 31 H C -0.008 175.382 175.328 0.103 0.000 1.281 31 H CA -0.349 55.802 56.048 0.170 0.000 1.422 31 H CB 0.457 30.379 29.762 0.267 0.000 1.524 31 H HN 0.177 nan 8.280 nan 0.000 0.607 32 W N 0.533 121.881 121.300 0.081 0.000 2.529 32 W HA 0.448 5.101 4.660 -0.011 0.000 0.321 32 W C -0.194 176.366 176.519 0.068 0.000 1.047 32 W CA -0.330 57.028 57.345 0.022 0.000 1.216 32 W CB 1.776 31.245 29.460 0.015 0.000 1.357 32 W HN 0.924 nan 8.180 nan 0.000 0.489 33 T N 0.534 115.231 114.554 0.238 0.000 2.816 33 T HA 0.665 5.010 4.350 -0.009 0.000 0.299 33 T C -2.937 171.841 174.700 0.130 0.000 1.230 33 T CA -2.637 59.583 62.100 0.199 0.000 1.007 33 T CB 1.998 71.016 68.868 0.250 0.000 1.289 33 T HN -0.061 nan 8.240 nan 0.000 0.508 34 P HA 0.380 nan 4.420 nan 0.000 0.274 34 P C -2.711 174.656 177.300 0.111 0.000 1.260 34 P CA -1.413 61.745 63.100 0.097 0.000 0.793 34 P CB -0.805 30.967 31.700 0.119 0.000 1.048 35 P HA 0.137 nan 4.420 nan 0.000 0.263 35 P C -0.730 176.612 177.300 0.071 0.000 1.195 35 P CA 0.596 63.680 63.100 -0.027 0.000 0.762 35 P CB -0.063 31.594 31.700 -0.072 0.000 0.799 36 K N 1.461 121.886 120.400 0.043 0.000 2.660 36 K HA 0.855 5.169 4.320 -0.009 0.000 0.285 36 K C -1.078 175.505 176.600 -0.029 0.000 0.997 36 K CA -0.939 55.350 56.287 0.002 0.000 0.861 36 K CB 0.787 33.285 32.500 -0.003 0.000 1.469 36 K HN 0.524 nan 8.250 nan 0.000 0.395 37 G N -0.067 108.681 108.800 -0.086 0.000 2.495 37 G HA2 0.359 4.314 3.960 -0.009 0.000 0.294 37 G HA3 0.359 4.314 3.960 -0.009 0.000 0.294 37 G C -1.542 173.275 174.900 -0.138 0.000 1.397 37 G CA -0.927 44.099 45.100 -0.123 0.000 0.790 37 G HN 0.592 nan 8.290 nan 0.000 0.486 38 H N -0.563 118.505 119.070 -0.003 0.000 2.790 38 H HA 0.224 4.775 4.556 -0.008 0.000 0.358 38 H C 0.451 175.774 175.328 -0.009 0.000 1.103 38 H CA 0.139 56.180 56.048 -0.012 0.000 1.426 38 H CB 1.513 31.270 29.762 -0.008 0.000 1.424 38 H HN 0.174 nan 8.280 nan 0.000 0.599 39 V N 4.608 124.601 119.914 0.131 0.000 2.479 39 V HA -0.064 4.050 4.120 -0.009 0.000 0.281 39 V C 0.628 176.763 176.094 0.069 0.000 1.031 39 V CA 0.144 62.491 62.300 0.078 0.000 1.038 39 V CB 0.359 32.221 31.823 0.065 0.000 0.981 39 V HN 0.663 nan 8.190 nan 0.000 0.478 40 D N 6.073 126.503 120.400 0.050 0.000 2.388 40 D HA 0.385 5.019 4.640 -0.009 0.000 0.254 40 D C -2.364 173.949 176.300 0.022 0.000 1.111 40 D CA -1.591 52.430 54.000 0.034 0.000 0.993 40 D CB 0.851 41.669 40.800 0.030 0.000 1.118 40 D HN 0.300 nan 8.370 nan 0.000 0.502 41 P HA 0.122 nan 4.420 nan 0.000 0.264 41 P C 0.772 178.080 177.300 0.013 0.000 1.183 41 P CA 0.626 63.732 63.100 0.010 0.000 0.763 41 P CB 0.458 32.160 31.700 0.004 0.000 0.807 42 G N 1.601 110.410 108.800 0.015 0.000 2.234 42 G HA2 -0.239 3.716 3.960 -0.009 0.000 0.260 42 G HA3 -0.239 3.716 3.960 -0.009 0.000 0.260 42 G C 0.067 174.982 174.900 0.025 0.000 0.987 42 G CA -0.116 44.994 45.100 0.017 0.000 0.625 42 G HN 0.568 nan 8.290 nan 0.000 0.532 43 E N 1.146 121.364 120.200 0.030 0.000 2.250 43 E HA 0.511 4.855 4.350 -0.009 0.000 0.269 43 E C -0.223 176.412 176.600 0.058 0.000 1.018 43 E CA -0.264 56.162 56.400 0.042 0.000 0.873 43 E CB 0.981 30.703 29.700 0.038 0.000 1.134 43 E HN 0.459 nan 8.360 nan 0.000 0.403 44 D N -0.216 120.234 120.400 0.084 0.000 2.569 44 D HA 0.079 4.714 4.640 -0.009 0.000 0.266 44 D C 0.452 176.844 176.300 0.152 0.000 1.164 44 D CA -0.518 53.549 54.000 0.112 0.000 1.071 44 D CB 0.422 41.297 40.800 0.125 0.000 1.183 44 D HN 0.350 nan 8.370 nan 0.000 0.613 45 E N -0.847 119.481 120.200 0.213 0.000 2.077 45 E HA -0.126 4.218 4.350 -0.009 0.000 0.193 45 E C 1.498 178.323 176.600 0.376 0.000 0.989 45 E CA 0.904 57.475 56.400 0.284 0.000 0.800 45 E CB -0.078 29.815 29.700 0.322 0.000 0.746 45 E HN 0.536 nan 8.360 nan 0.000 0.452 46 W N 1.858 123.231 121.300 0.121 0.000 2.333 46 W HA -0.279 4.376 4.660 -0.008 0.000 0.316 46 W C 1.806 178.226 176.519 -0.164 0.000 1.215 46 W CA 1.680 58.862 57.345 -0.272 0.000 1.278 46 W CB -0.131 29.107 29.460 -0.371 0.000 1.154 46 W HN 0.134 nan 8.180 nan 0.000 0.486 47 Q N 0.138 119.960 119.800 0.035 0.000 2.084 47 Q HA -0.179 4.155 4.340 -0.009 0.000 0.202 47 Q C 2.507 178.447 176.000 -0.100 0.000 0.978 47 Q CA 2.003 57.763 55.803 -0.073 0.000 0.844 47 Q CB -0.598 28.157 28.738 0.028 0.000 0.898 47 Q HN 0.302 nan 8.270 nan 0.000 0.426 48 A N 1.104 123.910 122.820 -0.023 0.000 1.902 48 A HA -0.117 4.197 4.320 -0.009 0.000 0.217 48 A C 2.316 179.866 177.584 -0.057 0.000 1.181 48 A CA 1.558 53.584 52.037 -0.018 0.000 0.623 48 A CB -0.833 18.184 19.000 0.029 0.000 0.818 48 A HN 0.400 nan 8.150 nan 0.000 0.443 49 A N -0.081 122.704 122.820 -0.059 0.000 1.908 49 A HA -0.102 4.212 4.320 -0.009 0.000 0.218 49 A C 2.130 179.609 177.584 -0.176 0.000 1.181 49 A CA 1.613 53.607 52.037 -0.071 0.000 0.627 49 A CB -0.605 18.415 19.000 0.033 0.000 0.818 49 A HN 0.509 nan 8.150 nan 0.000 0.445 50 I N -1.206 119.172 120.570 -0.320 0.000 2.202 50 I HA -0.215 3.950 4.170 -0.009 0.000 0.242 50 I C 2.724 178.723 176.117 -0.196 0.000 1.091 50 I CA 1.609 62.708 61.300 -0.335 0.000 1.368 50 I CB -0.319 37.389 38.000 -0.486 0.000 1.058 50 I HN 0.376 nan 8.210 nan 0.000 0.410 51 R N 1.011 121.419 120.500 -0.153 0.000 2.075 51 R HA -0.166 4.169 4.340 -0.009 0.000 0.232 51 R C 2.119 178.372 176.300 -0.078 0.000 1.126 51 R CA 1.384 57.425 56.100 -0.098 0.000 0.963 51 R CB -0.059 30.201 30.300 -0.067 0.000 0.858 51 R HN 0.285 nan 8.270 nan 0.000 0.435 52 E N -0.136 120.022 120.200 -0.070 0.000 2.150 52 E HA -0.121 4.223 4.350 -0.009 0.000 0.193 52 E C 1.884 178.443 176.600 -0.068 0.000 0.985 52 E CA 1.520 57.888 56.400 -0.053 0.000 0.814 52 E CB -0.153 29.524 29.700 -0.039 0.000 0.752 52 E HN 0.389 nan 8.360 nan 0.000 0.466 53 T N 1.125 115.628 114.554 -0.085 0.000 2.777 53 T HA -0.156 4.189 4.350 -0.009 0.000 0.266 53 T C 2.210 176.848 174.700 -0.103 0.000 1.040 53 T CA 2.377 64.421 62.100 -0.093 0.000 1.141 53 T CB -0.160 68.649 68.868 -0.098 0.000 0.868 53 T HN 0.349 nan 8.240 nan 0.000 0.444 54 K N 1.654 121.994 120.400 -0.100 0.000 2.057 54 K HA -0.099 4.215 4.320 -0.009 0.000 0.207 54 K C 1.999 178.551 176.600 -0.081 0.000 1.049 54 K CA 1.810 58.043 56.287 -0.090 0.000 0.931 54 K CB -0.908 31.542 32.500 -0.084 0.000 0.714 54 K HN 0.604 nan 8.250 nan 0.000 0.440 55 E N -0.071 120.086 120.200 -0.071 0.000 2.072 55 E HA -0.143 4.201 4.350 -0.009 0.000 0.191 55 E C 2.155 178.712 176.600 -0.072 0.000 0.985 55 E CA 1.402 57.766 56.400 -0.060 0.000 0.801 55 E CB 0.086 29.758 29.700 -0.046 0.000 0.750 55 E HN 0.733 nan 8.360 nan 0.000 0.452 56 E N -0.514 119.636 120.200 -0.085 0.000 2.250 56 E HA 0.047 4.392 4.350 -0.009 0.000 0.192 56 E C 1.270 177.767 176.600 -0.172 0.000 0.986 56 E CA 0.623 56.962 56.400 -0.103 0.000 0.849 56 E CB 0.483 30.108 29.700 -0.126 0.000 0.797 56 E HN 0.135 nan 8.360 nan 0.000 0.482 57 A N 0.530 123.242 122.820 -0.181 0.000 2.551 57 A HA 0.121 4.436 4.320 -0.009 0.000 0.252 57 A C 0.603 178.065 177.584 -0.202 0.000 1.199 57 A CA -0.153 51.741 52.037 -0.239 0.000 0.972 57 A CB -0.031 18.814 19.000 -0.259 0.000 1.153 57 A HN 0.276 nan 8.150 nan 0.000 0.559 58 N N -0.520 118.095 118.700 -0.142 0.000 2.747 58 N HA -0.142 4.593 4.740 -0.009 0.000 0.249 58 N C -0.934 174.515 175.510 -0.103 0.000 1.107 58 N CA 0.401 53.384 53.050 -0.111 0.000 0.707 58 N CB -0.737 37.684 38.487 -0.109 0.000 1.054 58 N HN 0.502 nan 8.380 nan 0.000 0.555 59 I N 1.431 121.938 120.570 -0.105 0.000 2.339 59 I HA 0.192 4.357 4.170 -0.009 0.000 0.290 59 I C 0.994 177.057 176.117 -0.089 0.000 0.994 59 I CA -0.540 60.708 61.300 -0.087 0.000 1.191 59 I CB 1.612 39.564 38.000 -0.079 0.000 1.343 59 I HN 0.065 nan 8.210 nan 0.000 0.458 60 T N 1.496 116.003 114.554 -0.080 0.000 2.902 60 T HA 0.240 4.584 4.350 -0.009 0.000 0.280 60 T C 0.939 175.581 174.700 -0.097 0.000 0.992 60 T CA -0.704 61.346 62.100 -0.084 0.000 1.015 60 T CB 1.809 70.638 68.868 -0.066 0.000 1.044 60 T HN 0.596 nan 8.240 nan 0.000 0.520 61 K N 0.620 120.953 120.400 -0.111 0.000 2.103 61 K HA -0.133 4.182 4.320 -0.009 0.000 0.207 61 K C 1.781 178.328 176.600 -0.089 0.000 1.048 61 K CA 1.726 57.937 56.287 -0.127 0.000 0.930 61 K CB -0.501 31.918 32.500 -0.134 0.000 0.716 61 K HN 0.704 nan 8.250 nan 0.000 0.444 62 E N 0.412 120.572 120.200 -0.066 0.000 2.268 62 E HA -0.105 4.239 4.350 -0.009 0.000 0.195 62 E C 1.519 178.089 176.600 -0.050 0.000 0.995 62 E CA 1.021 57.393 56.400 -0.048 0.000 0.836 62 E CB 0.008 29.686 29.700 -0.038 0.000 0.763 62 E HN 0.479 nan 8.360 nan 0.000 0.491 63 Q N -0.343 119.421 119.800 -0.060 0.000 2.403 63 Q HA 0.173 4.507 4.340 -0.009 0.000 0.203 63 Q C -0.083 175.872 176.000 -0.075 0.000 0.932 63 Q CA 0.194 55.961 55.803 -0.060 0.000 0.945 63 Q CB 0.405 29.108 28.738 -0.058 0.000 1.045 63 Q HN 0.216 nan 8.270 nan 0.000 0.511 64 L N -0.277 120.895 121.223 -0.085 0.000 2.333 64 L HA 0.443 4.778 4.340 -0.009 0.000 0.269 64 L C -0.302 176.503 176.870 -0.107 0.000 1.010 64 L CA -0.686 54.088 54.840 -0.110 0.000 0.818 64 L CB 2.287 44.271 42.059 -0.125 0.000 1.306 64 L HN -0.242 nan 8.230 nan 0.000 0.430 65 T N 3.206 117.672 114.554 -0.147 0.000 2.874 65 T HA 0.505 4.849 4.350 -0.009 0.000 0.321 65 T C -0.030 174.490 174.700 -0.301 0.000 1.075 65 T CA -0.242 61.771 62.100 -0.146 0.000 0.966 65 T CB 0.059 68.872 68.868 -0.090 0.000 1.001 65 T HN 0.234 nan 8.240 nan 0.000 0.476 66 I N 4.028 124.494 120.570 -0.174 0.000 2.371 66 I HA 0.191 4.356 4.170 -0.009 0.000 0.290 66 I C 0.346 176.423 176.117 -0.066 0.000 1.028 66 I CA -0.792 60.422 61.300 -0.144 0.000 1.345 66 I CB 0.596 38.575 38.000 -0.036 0.000 1.407 66 I HN 0.485 nan 8.210 nan 0.000 0.501 67 H N 6.933 126.079 119.070 0.126 0.000 2.969 67 H HA 0.134 4.683 4.556 -0.010 0.000 0.269 67 H C 0.658 176.100 175.328 0.189 0.000 1.223 67 H CA -0.124 55.983 56.048 0.100 0.000 1.400 67 H CB 0.263 29.971 29.762 -0.091 0.000 1.500 67 H HN 0.628 nan 8.280 nan 0.000 0.486 68 E N 1.859 122.256 120.200 0.328 0.000 2.265 68 E HA -0.132 4.212 4.350 -0.009 0.000 0.196 68 E C 1.293 178.138 176.600 0.408 0.000 0.996 68 E CA 1.148 57.762 56.400 0.357 0.000 0.832 68 E CB 0.221 29.986 29.700 0.108 0.000 0.756 68 E HN 0.814 nan 8.360 nan 0.000 0.491 69 D N 0.699 121.271 120.400 0.286 0.000 2.319 69 D HA 0.081 4.716 4.640 -0.009 0.000 0.230 69 D C 0.193 176.484 176.300 -0.016 0.000 1.094 69 D CA 0.073 54.206 54.000 0.222 0.000 0.856 69 D CB -0.250 40.722 40.800 0.286 0.000 0.915 69 D HN 0.104 nan 8.370 nan 0.000 0.517 70 C N 1.927 121.104 119.300 -0.205 0.000 2.653 70 C HA 0.703 5.158 4.460 -0.009 0.000 0.291 70 C C -0.768 173.979 174.990 -0.406 0.000 1.064 70 C CA -0.568 58.036 59.018 -0.690 0.000 1.469 70 C CB -1.441 25.275 27.740 -1.708 0.000 1.861 70 C HN 0.660 nan 8.230 nan 0.000 0.434 71 H N 1.140 120.058 119.070 -0.254 0.000 2.961 71 H HA 0.889 5.440 4.556 -0.010 0.000 0.371 71 H C -1.085 174.280 175.328 0.062 0.000 1.190 71 H CA -0.483 55.455 56.048 -0.183 0.000 1.138 71 H CB 1.452 30.786 29.762 -0.713 0.000 1.816 71 H HN 0.424 nan 8.280 nan 0.000 0.551 72 E N 0.722 121.067 120.200 0.243 0.000 2.392 72 E HA 0.460 4.805 4.350 -0.009 0.000 0.279 72 E C -1.566 175.096 176.600 0.104 0.000 0.964 72 E CA -0.721 55.749 56.400 0.118 0.000 0.777 72 E CB 2.438 32.185 29.700 0.080 0.000 1.249 72 E HN 0.770 nan 8.360 nan 0.000 0.449 73 T N 3.288 117.876 114.554 0.056 0.000 2.792 73 T HA 0.521 4.866 4.350 -0.009 0.000 0.280 73 T C -0.467 174.269 174.700 0.060 0.000 0.990 73 T CA -0.612 61.516 62.100 0.047 0.000 0.960 73 T CB 0.372 69.242 68.868 0.005 0.000 0.939 73 T HN 0.338 nan 8.240 nan 0.000 0.439 74 L N 2.620 123.909 121.223 0.111 0.000 2.343 74 L HA 0.817 5.152 4.340 -0.009 0.000 0.275 74 L C -0.064 176.863 176.870 0.096 0.000 1.056 74 L CA -0.880 54.045 54.840 0.142 0.000 0.804 74 L CB 0.864 43.086 42.059 0.272 0.000 1.203 74 L HN 0.790 nan 8.230 nan 0.000 0.440 75 F N 2.921 122.932 119.950 0.102 0.000 2.518 75 F HA 0.761 5.283 4.527 -0.009 0.000 0.323 75 F C -0.896 174.972 175.800 0.114 0.000 1.129 75 F CA -0.934 57.072 58.000 0.009 0.000 0.920 75 F CB 1.234 40.232 39.000 -0.003 0.000 1.160 75 F HN 0.624 nan 8.300 nan 0.000 0.440 76 Y N 0.023 120.292 120.300 -0.052 0.000 2.689 76 Y HA 0.616 5.161 4.550 -0.009 0.000 0.333 76 Y C -0.841 175.021 175.900 -0.065 0.000 1.208 76 Y CA -1.931 56.125 58.100 -0.074 0.000 1.055 76 Y CB 1.191 39.571 38.460 -0.134 0.000 1.304 76 Y HN 0.817 nan 8.280 nan 0.000 0.455 77 E N 1.387 121.662 120.200 0.126 0.000 2.259 77 E HA 0.640 4.985 4.350 -0.009 0.000 0.281 77 E C -1.188 175.462 176.600 0.084 0.000 1.037 77 E CA -0.471 55.956 56.400 0.045 0.000 0.854 77 E CB 0.681 30.402 29.700 0.035 0.000 1.051 77 E HN 0.863 nan 8.360 nan 0.000 0.409 78 A N 3.637 126.463 122.820 0.010 0.000 2.375 78 A HA 0.578 4.893 4.320 -0.009 0.000 0.295 78 A C -0.070 177.523 177.584 0.015 0.000 1.066 78 A CA 0.018 52.076 52.037 0.035 0.000 0.722 78 A CB 1.223 20.235 19.000 0.020 0.000 1.206 78 A HN 0.848 nan 8.150 nan 0.000 0.435 79 K N 1.163 121.575 120.400 0.020 0.000 3.125 79 K HA 0.206 4.520 4.320 -0.009 0.000 0.268 79 K C 2.028 178.627 176.600 -0.001 0.000 1.078 79 K CA 1.935 58.227 56.287 0.010 0.000 0.775 79 K CB -2.435 30.072 32.500 0.012 0.000 1.253 79 K HN 3.031 nan 8.250 nan 0.000 0.486 80 G N -3.515 105.285 108.800 0.000 0.000 2.166 80 G HA2 0.315 4.269 3.960 -0.009 0.000 0.260 80 G HA3 0.315 4.269 3.960 -0.009 0.000 0.260 80 G C 0.438 175.332 174.900 -0.010 0.000 0.986 80 G CA 1.961 47.059 45.100 -0.004 0.000 0.683 80 G HN 2.465 nan 8.290 nan 0.000 0.527 81 K N -0.468 119.923 120.400 -0.015 0.000 2.512 81 K HA 0.894 5.209 4.320 -0.009 0.000 0.263 81 K C -3.145 173.428 176.600 -0.044 0.000 0.966 81 K CA -1.205 55.067 56.287 -0.026 0.000 0.851 81 K CB 1.409 33.892 32.500 -0.028 0.000 1.395 81 K HN 0.082 nan 8.250 nan 0.000 0.440 82 P HA 0.252 nan 4.420 nan 0.000 0.268 82 P C -0.976 176.252 177.300 -0.119 0.000 1.205 82 P CA -0.035 63.018 63.100 -0.079 0.000 0.771 82 P CB 0.654 32.321 31.700 -0.056 0.000 0.858 83 K N 1.435 121.702 120.400 -0.221 0.000 2.464 83 K HA 0.548 4.863 4.320 -0.009 0.000 0.253 83 K C -0.975 175.421 176.600 -0.340 0.000 0.933 83 K CA -0.610 55.509 56.287 -0.281 0.000 0.801 83 K CB 1.336 33.590 32.500 -0.410 0.000 1.271 83 K HN 0.493 nan 8.250 nan 0.000 0.430 84 S N 1.277 116.845 115.700 -0.219 0.000 2.472 84 S HA 0.615 5.079 4.470 -0.009 0.000 0.303 84 S C -0.767 173.730 174.600 -0.171 0.000 1.099 84 S CA -0.718 57.379 58.200 -0.171 0.000 1.077 84 S CB 1.701 64.846 63.200 -0.091 0.000 1.031 84 S HN 0.255 nan 8.310 nan 0.000 0.487 85 V N 2.840 122.673 119.914 -0.135 0.000 2.409 85 V HA 0.463 4.577 4.120 -0.009 0.000 0.290 85 V C -0.127 175.846 176.094 -0.202 0.000 1.017 85 V CA -0.713 61.477 62.300 -0.184 0.000 0.841 85 V CB 1.282 33.027 31.823 -0.131 0.000 1.003 85 V HN 0.994 nan 8.190 nan 0.000 0.426 86 K N 4.230 124.490 120.400 -0.234 0.000 2.227 86 K HA 0.538 4.853 4.320 -0.009 0.000 0.280 86 K C -1.581 174.847 176.600 -0.285 0.000 1.041 86 K CA -0.342 55.815 56.287 -0.217 0.000 0.905 86 K CB 0.718 33.072 32.500 -0.243 0.000 1.068 86 K HN 0.597 nan 8.250 nan 0.000 0.470 87 Y N 2.761 123.047 120.300 -0.023 0.000 2.393 87 Y HA 0.361 4.905 4.550 -0.009 0.000 0.341 87 Y C -0.377 175.641 175.900 0.197 0.000 0.988 87 Y CA -0.730 57.467 58.100 0.162 0.000 1.078 87 Y CB 1.270 39.852 38.460 0.205 0.000 1.203 87 Y HN 0.458 nan 8.280 nan 0.000 0.453 88 W N 4.058 125.611 121.300 0.421 0.000 2.627 88 W HA 0.406 5.060 4.660 -0.010 0.000 0.339 88 W C -0.832 175.813 176.519 0.210 0.000 1.058 88 W CA -1.018 56.495 57.345 0.280 0.000 1.223 88 W CB 1.965 31.565 29.460 0.233 0.000 1.389 88 W HN 0.297 nan 8.180 nan 0.000 0.541 89 L N 2.845 124.140 121.223 0.121 0.000 2.349 89 L HA 0.570 4.905 4.340 -0.009 0.000 0.275 89 L C -0.246 176.739 176.870 0.193 0.000 1.115 89 L CA 0.288 55.182 54.840 0.091 0.000 0.820 89 L CB 0.614 42.459 42.059 -0.357 0.000 1.135 89 L HN 0.375 nan 8.230 nan 0.000 0.445 90 A N 5.233 128.209 122.820 0.261 0.000 2.437 90 A HA 0.483 4.797 4.320 -0.009 0.000 0.293 90 A C -1.047 176.505 177.584 -0.053 0.000 1.038 90 A CA -0.814 51.234 52.037 0.019 0.000 0.708 90 A CB 0.908 19.906 19.000 -0.004 0.000 1.251 90 A HN 0.669 nan 8.150 nan 0.000 0.409 91 K N 2.340 122.530 120.400 -0.349 0.000 2.227 91 K HA 0.464 4.779 4.320 -0.009 0.000 0.280 91 K C -0.927 175.439 176.600 -0.391 0.000 1.041 91 K CA -0.602 55.233 56.287 -0.753 0.000 0.905 91 K CB 0.688 32.819 32.500 -0.615 0.000 1.068 91 K HN 0.615 nan 8.250 nan 0.000 0.470 92 L N 6.099 127.119 121.223 -0.338 0.000 2.342 92 L HA 0.132 4.466 4.340 -0.009 0.000 0.285 92 L C 0.635 177.387 176.870 -0.196 0.000 1.095 92 L CA 0.247 54.986 54.840 -0.168 0.000 0.843 92 L CB 0.207 42.245 42.059 -0.035 0.000 1.201 92 L HN 0.737 nan 8.230 nan 0.000 0.445 93 N N 2.730 121.343 118.700 -0.145 0.000 2.142 93 N HA -0.064 4.671 4.740 -0.009 0.000 0.186 93 N C 0.149 175.600 175.510 -0.099 0.000 1.023 93 N CA 0.967 53.949 53.050 -0.112 0.000 0.852 93 N CB -0.017 38.426 38.487 -0.072 0.000 0.998 93 N HN 0.599 nan 8.380 nan 0.000 0.424 94 N N -0.003 118.643 118.700 -0.091 0.000 2.471 94 N HA 0.307 5.042 4.740 -0.009 0.000 0.288 94 N C -2.509 172.942 175.510 -0.098 0.000 1.220 94 N CA -1.405 51.597 53.050 -0.081 0.000 0.893 94 N CB 1.229 39.683 38.487 -0.056 0.000 1.256 94 N HN -0.131 nan 8.380 nan 0.000 0.534 95 P HA 0.169 nan 4.420 nan 0.000 0.228 95 P C -0.866 176.399 177.300 -0.058 0.000 1.748 95 P CA -0.020 63.022 63.100 -0.098 0.000 0.909 95 P CB -0.400 31.253 31.700 -0.077 0.000 1.882 96 D N 0.757 121.127 120.400 -0.049 0.000 2.362 96 D HA 0.103 4.738 4.640 -0.009 0.000 0.242 96 D C 0.155 176.458 176.300 0.006 0.000 1.132 96 D CA 0.435 54.421 54.000 -0.023 0.000 0.907 96 D CB 0.773 41.557 40.800 -0.026 0.000 1.195 96 D HN 0.126 nan 8.370 nan 0.000 0.429 97 D N 0.347 120.745 120.400 -0.004 0.000 2.233 97 D HA 0.216 4.850 4.640 -0.009 0.000 0.240 97 D C -0.134 176.099 176.300 -0.110 0.000 1.074 97 D CA -0.470 53.529 54.000 -0.003 0.000 0.838 97 D CB 1.722 42.533 40.800 0.018 0.000 1.124 97 D HN -0.073 nan 8.370 nan 0.000 0.475 98 V N 2.858 122.617 119.914 -0.258 0.000 2.614 98 V HA 0.120 4.234 4.120 -0.009 0.000 0.291 98 V C 0.328 176.034 176.094 -0.647 0.000 1.049 98 V CA 0.066 62.013 62.300 -0.588 0.000 1.038 98 V CB 0.837 31.948 31.823 -1.187 0.000 0.980 98 V HN 0.408 nan 8.190 nan 0.000 0.481 99 Q N 3.801 123.342 119.800 -0.431 0.000 2.331 99 Q HA 0.597 4.932 4.340 -0.009 0.000 0.272 99 Q C -1.331 174.557 176.000 -0.188 0.000 1.062 99 Q CA -0.644 55.013 55.803 -0.244 0.000 0.806 99 Q CB 2.690 31.360 28.738 -0.112 0.000 1.312 99 Q HN 0.596 nan 8.270 nan 0.000 0.431 100 L N 0.777 121.959 121.223 -0.069 0.000 2.387 100 L HA 0.610 4.944 4.340 -0.009 0.000 0.266 100 L C 0.472 177.346 176.870 0.008 0.000 1.059 100 L CA -0.553 54.280 54.840 -0.013 0.000 0.801 100 L CB 1.463 43.584 42.059 0.103 0.000 1.223 100 L HN 0.697 nan 8.230 nan 0.000 0.456 101 S N -2.061 113.642 115.700 0.006 0.000 2.768 101 S HA 0.219 4.684 4.470 -0.009 0.000 0.300 101 S C 0.748 175.331 174.600 -0.027 0.000 1.122 101 S CA -0.322 57.860 58.200 -0.030 0.000 0.995 101 S CB 0.873 64.002 63.200 -0.118 0.000 1.195 101 S HN 0.793 nan 8.310 nan 0.000 0.547 102 H N -0.828 118.256 119.070 0.025 0.000 2.518 102 H HA 0.183 4.734 4.556 -0.009 0.000 0.289 102 H C 1.238 176.543 175.328 -0.039 0.000 1.051 102 H CA 1.553 57.602 56.048 0.001 0.000 1.280 102 H CB -0.472 29.288 29.762 -0.003 0.000 1.380 102 H HN 0.718 nan 8.280 nan 0.000 0.566 103 E N -0.123 119.839 120.200 -0.396 0.000 2.418 103 E HA -0.008 4.337 4.350 -0.009 0.000 0.197 103 E C -0.244 175.948 176.600 -0.681 0.000 1.026 103 E CA 0.455 56.609 56.400 -0.410 0.000 0.862 103 E CB 0.127 29.571 29.700 -0.427 0.000 0.799 103 E HN 0.718 nan 8.360 nan 0.000 0.518 104 H N -1.331 117.683 119.070 -0.093 0.000 2.895 104 H HA 0.137 4.688 4.556 -0.008 0.000 0.373 104 H C 0.207 175.494 175.328 -0.068 0.000 1.174 104 H CA -0.604 55.383 56.048 -0.101 0.000 1.144 104 H CB 1.269 30.964 29.762 -0.112 0.000 1.793 104 H HN -0.086 nan 8.280 nan 0.000 0.551 105 Q N 0.708 120.500 119.800 -0.014 0.000 2.214 105 Q HA 0.304 4.638 4.340 -0.009 0.000 0.229 105 Q C -0.228 175.744 176.000 -0.047 0.000 0.835 105 Q CA -0.098 55.676 55.803 -0.047 0.000 0.953 105 Q CB 1.438 30.097 28.738 -0.132 0.000 1.131 105 Q HN 0.561 nan 8.270 nan 0.000 0.501 106 N N -0.820 117.849 118.700 -0.052 0.000 3.355 106 N HA 0.433 5.167 4.740 -0.009 0.000 0.238 106 N C -2.177 173.396 175.510 0.106 0.000 1.466 106 N CA -0.704 52.328 53.050 -0.030 0.000 0.882 106 N CB 1.315 39.732 38.487 -0.117 0.000 1.406 106 N HN 0.217 nan 8.380 nan 0.000 0.500 107 W N 1.378 122.717 121.300 0.066 0.000 3.042 107 W HA 0.712 5.360 4.660 -0.019 0.000 0.342 107 W C -2.017 174.645 176.519 0.239 0.000 1.240 107 W CA -0.652 56.775 57.345 0.137 0.000 1.166 107 W CB 0.930 30.350 29.460 -0.066 0.000 1.469 107 W HN 0.469 nan 8.180 nan 0.000 0.579 108 K N 1.099 121.710 120.400 0.352 0.000 2.557 108 K HA 0.333 4.647 4.320 -0.009 0.000 0.261 108 K C -2.144 174.518 176.600 0.103 0.000 0.932 108 K CA -0.573 55.792 56.287 0.130 0.000 0.829 108 K CB 1.539 34.028 32.500 -0.018 0.000 1.358 108 K HN 0.662 nan 8.250 nan 0.000 0.430 109 W N 3.959 125.393 121.300 0.223 0.000 2.332 109 W HA 0.373 5.040 4.660 0.010 0.000 0.306 109 W C -0.549 176.034 176.519 0.108 0.000 1.149 109 W CA -0.408 57.046 57.345 0.181 0.000 1.271 109 W CB 1.095 30.651 29.460 0.160 0.000 1.243 109 W HN 0.322 nan 8.180 nan 0.000 0.459 110 C N 3.229 122.724 119.300 0.325 0.000 2.408 110 C HA 0.367 4.822 4.460 -0.009 0.000 0.321 110 C C 0.383 175.535 174.990 0.269 0.000 1.245 110 C CA -1.225 57.922 59.018 0.214 0.000 1.523 110 C CB 0.549 28.358 27.740 0.115 0.000 2.178 110 C HN 0.591 nan 8.230 nan 0.000 0.488 111 E N 0.815 121.127 120.200 0.186 0.000 2.422 111 E HA 0.017 4.362 4.350 -0.009 0.000 0.260 111 E C 0.950 177.694 176.600 0.239 0.000 1.108 111 E CA -0.344 56.167 56.400 0.187 0.000 0.943 111 E CB 0.499 30.264 29.700 0.109 0.000 0.961 111 E HN 0.623 nan 8.360 nan 0.000 0.443 112 L N 2.590 123.992 121.223 0.298 0.000 2.010 112 L HA -0.296 4.039 4.340 -0.009 0.000 0.219 112 L C 1.881 178.795 176.870 0.074 0.000 1.077 112 L CA 1.998 56.986 54.840 0.248 0.000 0.773 112 L CB -0.322 41.873 42.059 0.227 0.000 0.892 112 L HN 0.539 nan 8.230 nan 0.000 0.436 113 E N -0.608 119.623 120.200 0.053 0.000 2.106 113 E HA -0.232 4.112 4.350 -0.009 0.000 0.192 113 E C 1.966 178.553 176.600 -0.022 0.000 0.984 113 E CA 1.405 57.807 56.400 0.003 0.000 0.806 113 E CB -0.431 29.272 29.700 0.005 0.000 0.750 113 E HN 0.667 nan 8.360 nan 0.000 0.458 114 D N 0.525 120.920 120.400 -0.008 0.000 2.117 114 D HA -0.066 4.568 4.640 -0.009 0.000 0.198 114 D C 1.863 178.114 176.300 -0.081 0.000 0.982 114 D CA 1.488 55.460 54.000 -0.047 0.000 0.828 114 D CB -0.025 40.760 40.800 -0.026 0.000 0.967 114 D HN 0.097 nan 8.370 nan 0.000 0.464 115 A N 0.145 122.948 122.820 -0.028 0.000 1.902 115 A HA -0.128 4.187 4.320 -0.009 0.000 0.217 115 A C 2.427 179.937 177.584 -0.123 0.000 1.181 115 A CA 1.246 53.247 52.037 -0.059 0.000 0.623 115 A CB -0.795 18.214 19.000 0.015 0.000 0.818 115 A HN 0.372 nan 8.150 nan 0.000 0.443 116 I N -0.096 120.405 120.570 -0.116 0.000 2.179 116 I HA -0.244 3.921 4.170 -0.009 0.000 0.242 116 I C 3.113 179.152 176.117 -0.128 0.000 1.088 116 I CA 1.740 62.963 61.300 -0.127 0.000 1.357 116 I CB -0.366 37.570 38.000 -0.106 0.000 1.051 116 I HN 0.422 nan 8.210 nan 0.000 0.409 117 K N 1.107 121.434 120.400 -0.121 0.000 2.032 117 K HA -0.150 4.165 4.320 -0.009 0.000 0.209 117 K C 1.821 178.313 176.600 -0.180 0.000 1.048 117 K CA 1.935 58.142 56.287 -0.133 0.000 0.927 117 K CB -1.319 31.111 32.500 -0.115 0.000 0.712 117 K HN 0.364 nan 8.250 nan 0.000 0.441 118 I N 0.351 120.781 120.570 -0.234 0.000 2.315 118 I HA -0.145 4.019 4.170 -0.009 0.000 0.248 118 I C 2.967 178.938 176.117 -0.244 0.000 1.117 118 I CA 0.986 62.068 61.300 -0.364 0.000 1.404 118 I CB -0.147 37.488 38.000 -0.609 0.000 1.071 118 I HN 0.400 nan 8.210 nan 0.000 0.419 119 A N -0.129 122.597 122.820 -0.158 0.000 1.969 119 A HA -0.260 4.054 4.320 -0.009 0.000 0.218 119 A C 1.589 179.045 177.584 -0.214 0.000 1.169 119 A CA 1.931 53.930 52.037 -0.064 0.000 0.635 119 A CB -0.387 18.581 19.000 -0.053 0.000 0.810 119 A HN 0.576 nan 8.150 nan 0.000 0.445 120 D N -3.384 116.865 120.400 -0.252 0.000 2.845 120 D HA -0.251 4.383 4.640 -0.009 0.000 0.167 120 D C -0.063 176.025 176.300 -0.352 0.000 1.672 120 D CA 1.945 55.736 54.000 -0.348 0.000 1.924 120 D CB -1.762 38.770 40.800 -0.447 0.000 1.372 120 D HN 0.559 nan 8.370 nan 0.000 0.423 121 Y N 0.376 120.634 120.300 -0.070 0.000 2.465 121 Y HA 0.459 5.004 4.550 -0.009 0.000 0.331 121 Y C 1.761 177.604 175.900 -0.094 0.000 1.102 121 Y CA -0.203 57.839 58.100 -0.097 0.000 1.358 121 Y CB 0.783 39.152 38.460 -0.152 0.000 1.213 121 Y HN 0.163 nan 8.280 nan 0.000 0.525 122 A N 2.813 125.669 122.820 0.059 0.000 1.903 122 A HA -0.253 4.061 4.320 -0.009 0.000 0.219 122 A C 2.052 179.630 177.584 -0.010 0.000 1.191 122 A CA 1.979 54.020 52.037 0.005 0.000 0.638 122 A CB -0.312 18.692 19.000 0.007 0.000 0.823 122 A HN 0.809 nan 8.150 nan 0.000 0.451 123 E N -0.974 119.229 120.200 0.005 0.000 2.110 123 E HA -0.217 4.128 4.350 -0.009 0.000 0.193 123 E C 1.880 178.442 176.600 -0.063 0.000 0.988 123 E CA 1.578 57.966 56.400 -0.021 0.000 0.804 123 E CB -0.622 29.080 29.700 0.004 0.000 0.745 123 E HN 0.668 nan 8.360 nan 0.000 0.458 124 M N 1.002 120.573 119.600 -0.048 0.000 2.117 124 M HA -0.008 4.466 4.480 -0.009 0.000 0.262 124 M C 2.052 178.241 176.300 -0.185 0.000 1.065 124 M CA 2.006 57.231 55.300 -0.124 0.000 1.114 124 M CB -0.876 31.694 32.600 -0.049 0.000 1.361 124 M HN 0.080 nan 8.290 nan 0.000 0.408 125 G N -1.047 107.677 108.800 -0.126 0.000 2.459 125 G HA2 -0.228 3.727 3.960 -0.009 0.000 0.217 125 G HA3 -0.228 3.727 3.960 -0.009 0.000 0.217 125 G C 1.540 176.347 174.900 -0.155 0.000 1.183 125 G CA 1.192 46.208 45.100 -0.141 0.000 0.776 125 G HN 0.549 nan 8.290 nan 0.000 0.552 126 S N 0.182 115.808 115.700 -0.123 0.000 2.383 126 S HA -0.084 4.380 4.470 -0.009 0.000 0.229 126 S C 2.179 176.678 174.600 -0.170 0.000 1.030 126 S CA 1.133 59.266 58.200 -0.111 0.000 1.002 126 S CB -0.271 62.885 63.200 -0.074 0.000 0.829 126 S HN 0.372 nan 8.310 nan 0.000 0.467 127 L N 1.269 122.336 121.223 -0.260 0.000 2.017 127 L HA -0.069 4.265 4.340 -0.009 0.000 0.208 127 L C 2.026 178.537 176.870 -0.598 0.000 1.073 127 L CA 1.356 55.917 54.840 -0.465 0.000 0.745 127 L CB -0.268 41.460 42.059 -0.552 0.000 0.894 127 L HN 0.282 nan 8.230 nan 0.000 0.432 128 L N -0.555 120.366 121.223 -0.503 0.000 2.083 128 L HA -0.211 4.124 4.340 -0.009 0.000 0.209 128 L C 2.836 179.549 176.870 -0.261 0.000 1.083 128 L CA 1.258 55.793 54.840 -0.509 0.000 0.752 128 L CB -0.546 41.175 42.059 -0.563 0.000 0.899 128 L HN 0.248 nan 8.230 nan 0.000 0.433 129 R N 0.370 120.770 120.500 -0.167 0.000 2.081 129 R HA -0.174 4.161 4.340 -0.009 0.000 0.235 129 R C 2.727 179.047 176.300 0.032 0.000 1.131 129 R CA 1.770 57.842 56.100 -0.048 0.000 0.960 129 R CB -0.501 29.774 30.300 -0.043 0.000 0.856 129 R HN 0.347 nan 8.270 nan 0.000 0.436 130 K N 1.002 121.416 120.400 0.024 0.000 2.026 130 K HA -0.120 4.195 4.320 -0.009 0.000 0.208 130 K C 1.826 178.631 176.600 0.342 0.000 1.048 130 K CA 1.699 58.072 56.287 0.145 0.000 0.929 130 K CB -1.199 31.367 32.500 0.111 0.000 0.713 130 K HN 0.217 nan 8.250 nan 0.000 0.439 131 F N 0.692 120.647 119.950 0.008 0.000 2.186 131 F HA -0.182 4.339 4.527 -0.011 0.000 0.299 131 F C 3.084 178.974 175.800 0.149 0.000 1.090 131 F CA 0.959 58.992 58.000 0.055 0.000 1.307 131 F CB 0.051 39.051 39.000 0.001 0.000 1.019 131 F HN 0.318 nan 8.300 nan 0.000 0.489 132 S N 0.302 116.197 115.700 0.325 0.000 2.382 132 S HA -0.179 4.286 4.470 -0.009 0.000 0.228 132 S C 2.142 176.854 174.600 0.186 0.000 1.027 132 S CA 1.117 59.483 58.200 0.277 0.000 0.991 132 S CB -0.350 62.995 63.200 0.241 0.000 0.823 132 S HN 0.305 nan 8.310 nan 0.000 0.469 133 A N 0.429 123.354 122.820 0.174 0.000 1.930 133 A HA 0.045 4.359 4.320 -0.009 0.000 0.217 133 A C 1.960 179.626 177.584 0.138 0.000 1.175 133 A CA 1.389 53.503 52.037 0.128 0.000 0.627 133 A CB -1.022 18.046 19.000 0.112 0.000 0.815 133 A HN 0.707 nan 8.150 nan 0.000 0.443 134 F N 0.656 120.636 119.950 0.049 0.000 2.134 134 F HA -0.152 4.369 4.527 -0.011 0.000 0.299 134 F C 1.806 177.604 175.800 -0.003 0.000 1.097 134 F CA 1.789 59.795 58.000 0.009 0.000 1.264 134 F CB -0.196 38.774 39.000 -0.051 0.000 1.001 134 F HN 0.137 nan 8.300 nan 0.000 0.479 135 L N 0.008 121.296 121.223 0.108 0.000 2.191 135 L HA -0.165 4.169 4.340 -0.009 0.000 0.212 135 L C 2.736 179.600 176.870 -0.009 0.000 1.103 135 L CA 0.921 55.749 54.840 -0.020 0.000 0.769 135 L CB -1.054 40.958 42.059 -0.079 0.000 0.908 135 L HN 0.284 nan 8.230 nan 0.000 0.438 136 A N -0.036 122.784 122.820 -0.001 0.000 2.015 136 A HA -0.054 4.261 4.320 -0.009 0.000 0.219 136 A C 2.212 179.772 177.584 -0.041 0.000 1.163 136 A CA 1.583 53.619 52.037 -0.002 0.000 0.646 136 A CB -0.705 18.304 19.000 0.016 0.000 0.806 136 A HN 0.432 nan 8.150 nan 0.000 0.448 137 G N -2.225 106.515 108.800 -0.100 0.000 3.126 137 G HA2 0.333 4.287 3.960 -0.009 0.000 0.224 137 G HA3 0.333 4.287 3.960 -0.009 0.000 0.224 137 G C 0.362 175.139 174.900 -0.205 0.000 1.142 137 G CA -0.207 44.811 45.100 -0.138 0.000 0.759 137 G HN 0.382 nan 8.290 nan 0.000 0.550 138 F N 0.000 119.704 119.950 -0.409 0.000 2.286 138 F HA 0.000 4.521 4.527 -0.010 0.000 0.279 138 F CA 0.000 57.740 58.000 -0.434 0.000 1.383 138 F CB 0.000 38.661 39.000 -0.565 0.000 1.145 138 F HN 0.000 nan 8.300 nan 0.000 0.574