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 5fit_1_A DATA FIRST_RESID 2 DATA SEQUENCE SFRFGQHLIK PSVVFLKTEL SFALVNRKPV VPGHVLVCPL RPVERFHDLR DATA SEQUENCE PDEVADLFQT TQRVGTVVEK HFHGTSLTFS XQDGPEAGQT VKHVHVHVLP DATA SEQUENCE RKAGDXXXXX XXXXXXXXXX XXXXXASWRS EEEXAAEAAA LRVYFQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.242 174.600 -0.597 0.000 1.055 2 S CA 0.000 58.047 58.200 -0.254 0.000 1.107 2 S CB 0.000 63.026 63.200 -0.291 0.000 0.593 3 F N 1.699 121.511 119.950 -0.230 0.000 2.561 3 F HA 0.591 5.120 4.527 0.002 0.000 0.313 3 F C 0.470 176.132 175.800 -0.231 0.000 1.126 3 F CA -0.770 56.966 58.000 -0.441 0.000 0.918 3 F CB 1.689 40.173 39.000 -0.859 0.000 1.199 3 F HN -0.027 nan 8.300 nan 0.000 0.444 4 R N 2.173 122.677 120.500 0.006 0.000 2.404 4 R HA 0.510 4.851 4.340 0.002 0.000 0.291 4 R C -1.492 174.996 176.300 0.315 0.000 1.025 4 R CA -0.622 55.574 56.100 0.161 0.000 0.991 4 R CB 1.316 31.721 30.300 0.174 0.000 1.053 4 R HN 0.506 nan 8.270 nan 0.000 0.479 5 F N 2.059 122.068 119.950 0.097 0.000 2.949 5 F HA 0.335 4.864 4.527 0.002 0.000 0.376 5 F C 0.412 176.261 175.800 0.082 0.000 1.205 5 F CA -0.028 57.925 58.000 -0.078 0.000 1.155 5 F CB 0.505 39.387 39.000 -0.196 0.000 1.495 5 F HN 0.848 nan 8.300 nan 0.000 0.551 6 G N 4.355 113.173 108.800 0.031 0.000 2.536 6 G HA2 -0.272 3.689 3.960 0.002 0.000 0.277 6 G HA3 -0.272 3.689 3.960 0.002 0.000 0.277 6 G C 0.303 175.282 174.900 0.131 0.000 1.155 6 G CA 0.284 45.388 45.100 0.005 0.000 0.960 6 G HN 0.486 nan 8.290 nan 0.000 0.544 7 Q N 2.092 121.981 119.800 0.148 0.000 2.188 7 Q HA 0.209 4.551 4.340 0.002 0.000 0.212 7 Q C 0.472 176.514 176.000 0.071 0.000 0.846 7 Q CA 0.306 56.147 55.803 0.064 0.000 0.989 7 Q CB 0.181 28.899 28.738 -0.033 0.000 1.114 7 Q HN 0.806 nan 8.270 nan 0.000 0.488 8 H N -0.564 118.515 119.070 0.016 0.000 2.533 8 H HA 0.454 5.011 4.556 0.002 0.000 0.343 8 H C -0.401 174.982 175.328 0.091 0.000 1.160 8 H CA -0.931 55.151 56.048 0.057 0.000 1.218 8 H CB 1.772 31.588 29.762 0.091 0.000 1.566 8 H HN -0.026 nan 8.280 nan 0.000 0.522 9 L N 2.849 124.196 121.223 0.206 0.000 2.295 9 L HA 0.230 4.572 4.340 0.002 0.000 0.285 9 L C -0.437 176.523 176.870 0.151 0.000 1.035 9 L CA -0.735 54.189 54.840 0.139 0.000 0.806 9 L CB 1.180 43.285 42.059 0.077 0.000 1.214 9 L HN 0.400 nan 8.230 nan 0.000 0.426 10 I N 3.355 124.015 120.570 0.151 0.000 2.336 10 I HA 0.273 4.444 4.170 0.002 0.000 0.292 10 I C 0.248 176.445 176.117 0.134 0.000 0.991 10 I CA -0.710 60.671 61.300 0.134 0.000 1.227 10 I CB 1.408 39.489 38.000 0.136 0.000 1.366 10 I HN 0.523 nan 8.210 nan 0.000 0.466 11 K N 7.462 127.917 120.400 0.091 0.000 2.350 11 K HA 0.172 4.493 4.320 0.002 0.000 0.279 11 K C -1.500 175.159 176.600 0.098 0.000 1.027 11 K CA -1.112 55.227 56.287 0.086 0.000 0.969 11 K CB 0.649 33.181 32.500 0.054 0.000 0.954 11 K HN 0.275 nan 8.250 nan 0.000 0.474 12 P HA -0.226 nan 4.420 nan 0.000 0.218 12 P C 0.911 178.246 177.300 0.059 0.000 1.146 12 P CA 1.209 64.408 63.100 0.165 0.000 0.813 12 P CB 0.169 31.977 31.700 0.179 0.000 0.778 13 S N -0.924 114.805 115.700 0.048 0.000 2.442 13 S HA -0.116 4.356 4.470 0.002 0.000 0.236 13 S C 1.718 176.334 174.600 0.026 0.000 1.007 13 S CA 1.384 59.604 58.200 0.034 0.000 0.965 13 S CB -1.628 61.589 63.200 0.029 0.000 0.773 13 S HN 0.206 nan 8.310 nan 0.000 0.504 14 V N -1.498 118.422 119.914 0.009 0.000 3.621 14 V HA 0.491 4.613 4.120 0.002 0.000 0.285 14 V C 0.303 176.392 176.094 -0.007 0.000 1.346 14 V CA -0.498 61.806 62.300 0.006 0.000 1.104 14 V CB -0.214 31.597 31.823 -0.020 0.000 0.913 14 V HN 0.283 nan 8.190 nan 0.000 0.432 15 V N 2.516 122.378 119.914 -0.086 0.000 2.407 15 V HA 0.403 4.524 4.120 0.002 0.000 0.278 15 V C 0.630 176.651 176.094 -0.122 0.000 1.037 15 V CA -0.159 61.986 62.300 -0.259 0.000 0.900 15 V CB 0.960 32.429 31.823 -0.591 0.000 0.983 15 V HN 0.617 nan 8.190 nan 0.000 0.459 16 F N 4.313 124.144 119.950 -0.198 0.000 2.682 16 F HA 0.717 5.245 4.527 0.002 0.000 0.308 16 F C -0.413 175.212 175.800 -0.291 0.000 1.093 16 F CA -0.455 57.450 58.000 -0.158 0.000 1.244 16 F CB 0.393 39.350 39.000 -0.072 0.000 1.052 16 F HN 0.354 nan 8.300 nan 0.000 0.573 17 L N 1.683 122.526 121.223 -0.633 0.000 2.549 17 L HA 0.527 4.868 4.340 0.002 0.000 0.259 17 L C -1.524 175.100 176.870 -0.411 0.000 0.934 17 L CA -0.997 53.486 54.840 -0.595 0.000 0.865 17 L CB 2.149 43.636 42.059 -0.953 0.000 1.352 17 L HN 0.149 nan 8.230 nan 0.000 0.410 18 K N 2.763 123.038 120.400 -0.209 0.000 2.581 18 K HA 0.669 4.990 4.320 0.002 0.000 0.249 18 K C -0.943 175.646 176.600 -0.019 0.000 0.966 18 K CA -0.107 56.148 56.287 -0.053 0.000 0.811 18 K CB 1.603 34.152 32.500 0.082 0.000 1.223 18 K HN 0.845 nan 8.250 nan 0.000 0.438 19 T N -0.451 114.103 114.554 -0.001 0.000 2.855 19 T HA 0.192 4.543 4.350 0.002 0.000 0.275 19 T C 1.279 176.001 174.700 0.036 0.000 1.022 19 T CA -0.201 61.906 62.100 0.011 0.000 0.977 19 T CB 0.849 69.718 68.868 0.001 0.000 1.559 19 T HN 0.657 nan 8.240 nan 0.000 0.600 20 E N 0.031 120.249 120.200 0.031 0.000 2.204 20 E HA -0.000 4.351 4.350 0.002 0.000 0.194 20 E C 1.495 178.121 176.600 0.042 0.000 0.989 20 E CA 1.099 57.519 56.400 0.032 0.000 0.824 20 E CB -0.431 29.285 29.700 0.026 0.000 0.756 20 E HN 0.592 nan 8.360 nan 0.000 0.477 21 L N -0.054 121.199 121.223 0.051 0.000 3.039 21 L HA 0.326 4.668 4.340 0.002 0.000 0.269 21 L C -0.014 176.915 176.870 0.098 0.000 1.169 21 L CA -0.340 54.540 54.840 0.067 0.000 0.986 21 L CB 1.044 43.136 42.059 0.056 0.000 1.377 21 L HN -0.040 nan 8.230 nan 0.000 0.575 22 S N -0.030 115.723 115.700 0.089 0.000 2.697 22 S HA 0.816 5.287 4.470 0.002 0.000 0.289 22 S C -1.072 173.610 174.600 0.137 0.000 1.149 22 S CA -0.525 57.734 58.200 0.098 0.000 0.850 22 S CB 2.457 65.644 63.200 -0.022 0.000 1.151 22 S HN 0.115 nan 8.310 nan 0.000 0.491 23 F N -1.302 118.533 119.950 -0.192 0.000 2.654 23 F HA 0.916 5.445 4.527 0.003 0.000 0.308 23 F C -1.233 174.265 175.800 -0.503 0.000 1.108 23 F CA -1.331 56.452 58.000 -0.361 0.000 0.957 23 F CB 0.723 39.493 39.000 -0.385 0.000 1.309 23 F HN 0.775 nan 8.300 nan 0.000 0.446 24 A N 3.183 125.548 122.820 -0.758 0.000 2.371 24 A HA 0.900 5.222 4.320 0.002 0.000 0.311 24 A C -1.415 175.503 177.584 -1.110 0.000 1.068 24 A CA -0.738 50.676 52.037 -1.038 0.000 0.744 24 A CB 1.452 19.744 19.000 -1.180 0.000 1.239 24 A HN 1.441 nan 8.150 nan 0.000 0.435 25 L N 0.719 121.481 121.223 -0.769 0.000 2.327 25 L HA 0.965 5.306 4.340 0.002 0.000 0.258 25 L C -0.134 176.697 176.870 -0.065 0.000 1.024 25 L CA -1.190 53.420 54.840 -0.383 0.000 0.825 25 L CB 1.547 43.351 42.059 -0.424 0.000 1.386 25 L HN 0.682 nan 8.230 nan 0.000 0.417 26 V N -1.399 118.539 119.914 0.040 0.000 3.036 26 V HA 0.490 4.612 4.120 0.002 0.000 0.308 26 V C -0.191 175.810 176.094 -0.154 0.000 1.070 26 V CA -0.459 61.837 62.300 -0.007 0.000 1.056 26 V CB 1.195 33.025 31.823 0.011 0.000 1.084 26 V HN 0.902 nan 8.190 nan 0.000 0.471 27 N N 0.649 119.228 118.700 -0.202 0.000 2.487 27 N HA 0.321 5.063 4.740 0.002 0.000 0.292 27 N C 0.647 176.052 175.510 -0.175 0.000 1.108 27 N CA -0.646 52.262 53.050 -0.236 0.000 0.956 27 N CB 1.893 40.169 38.487 -0.351 0.000 1.176 27 N HN 0.763 nan 8.380 nan 0.000 0.484 28 R N 1.886 122.300 120.500 -0.143 0.000 2.153 28 R HA 0.042 4.384 4.340 0.002 0.000 0.218 28 R C 0.183 176.394 176.300 -0.149 0.000 1.072 28 R CA 1.576 57.572 56.100 -0.173 0.000 0.990 28 R CB 0.125 30.373 30.300 -0.087 0.000 0.889 28 R HN 0.380 nan 8.270 nan 0.000 0.452 29 K N 0.975 121.346 120.400 -0.048 0.000 2.762 29 K HA 0.340 4.661 4.320 0.002 0.000 0.180 29 K C -2.545 174.087 176.600 0.054 0.000 1.067 29 K CA -2.390 53.921 56.287 0.041 0.000 0.973 29 K CB 1.292 33.863 32.500 0.120 0.000 1.290 29 K HN 0.045 nan 8.250 nan 0.000 0.604 30 P HA -0.036 nan 4.420 nan 0.000 0.268 30 P C 0.699 178.098 177.300 0.165 0.000 1.204 30 P CA -0.284 62.876 63.100 0.100 0.000 0.768 30 P CB 1.337 33.034 31.700 -0.005 0.000 0.842 31 V N 3.233 123.311 119.914 0.273 0.000 2.346 31 V HA -0.069 4.053 4.120 0.002 0.000 0.244 31 V C 1.128 177.206 176.094 -0.026 0.000 1.037 31 V CA 1.660 63.983 62.300 0.038 0.000 1.029 31 V CB -0.200 31.528 31.823 -0.158 0.000 0.663 31 V HN 0.490 nan 8.190 nan 0.000 0.454 32 V N -4.363 115.516 119.914 -0.057 0.000 3.102 32 V HA 0.632 4.753 4.120 0.002 0.000 0.312 32 V C -3.022 173.007 176.094 -0.109 0.000 1.135 32 V CA -2.923 59.327 62.300 -0.083 0.000 1.022 32 V CB 1.293 33.043 31.823 -0.122 0.000 1.056 32 V HN 0.041 nan 8.190 nan 0.000 0.436 33 P HA 0.375 nan 4.420 nan 0.000 0.267 33 P C 0.852 177.773 177.300 -0.632 0.000 1.209 33 P CA 1.881 64.841 63.100 -0.233 0.000 0.763 33 P CB 0.713 32.386 31.700 -0.045 0.000 0.816 34 G N 1.870 110.004 108.800 -1.110 0.000 2.175 34 G HA2 -0.267 3.695 3.960 0.002 0.000 0.244 34 G HA3 -0.267 3.695 3.960 0.002 0.000 0.244 34 G C 0.214 174.788 174.900 -0.543 0.000 0.982 34 G CA -0.189 43.953 45.100 -1.596 0.000 0.641 34 G HN 0.800 nan 8.290 nan 0.000 0.527 35 H N 0.615 119.447 119.070 -0.397 0.000 3.138 35 H HA 0.405 4.962 4.556 0.002 0.000 0.275 35 H C 0.639 175.882 175.328 -0.142 0.000 0.997 35 H CA 0.326 56.250 56.048 -0.207 0.000 1.460 35 H CB 0.314 29.997 29.762 -0.131 0.000 1.524 35 H HN 0.622 nan 8.280 nan 0.000 0.532 36 V N 3.434 123.352 119.914 0.006 0.000 3.113 36 V HA 0.583 4.704 4.120 0.002 0.000 0.316 36 V C -0.716 175.325 176.094 -0.088 0.000 1.125 36 V CA -1.191 61.076 62.300 -0.055 0.000 1.026 36 V CB 2.347 34.258 31.823 0.146 0.000 1.080 36 V HN 0.583 nan 8.190 nan 0.000 0.444 37 L N 1.591 122.675 121.223 -0.232 0.000 2.362 37 L HA 0.756 5.098 4.340 0.002 0.000 0.271 37 L C -1.051 175.537 176.870 -0.470 0.000 1.002 37 L CA -0.905 53.720 54.840 -0.358 0.000 0.818 37 L CB 2.243 43.963 42.059 -0.566 0.000 1.298 37 L HN 0.532 nan 8.230 nan 0.000 0.420 38 V N 1.551 121.217 119.914 -0.414 0.000 2.376 38 V HA 0.413 4.535 4.120 0.002 0.000 0.287 38 V C -0.394 175.418 176.094 -0.469 0.000 1.015 38 V CA -0.482 61.537 62.300 -0.468 0.000 0.834 38 V CB 1.391 33.030 31.823 -0.307 0.000 1.001 38 V HN 0.855 nan 8.190 nan 0.000 0.428 39 C N 6.544 125.455 119.300 -0.649 0.000 2.614 39 C HA 0.710 5.172 4.460 0.002 0.000 0.320 39 C C -2.420 172.496 174.990 -0.122 0.000 1.200 39 C CA -1.596 57.184 59.018 -0.396 0.000 1.700 39 C CB 2.267 29.603 27.740 -0.674 0.000 2.275 39 C HN 0.600 nan 8.230 nan 0.000 0.492 40 P HA 0.227 nan 4.420 nan 0.000 0.276 40 P C 0.359 177.931 177.300 0.453 0.000 1.244 40 P CA -0.121 63.117 63.100 0.229 0.000 0.801 40 P CB 0.873 32.688 31.700 0.192 0.000 1.006 41 L N -0.110 121.332 121.223 0.366 0.000 2.093 41 L HA -0.047 4.294 4.340 0.002 0.000 0.208 41 L C 1.846 178.903 176.870 0.311 0.000 1.085 41 L CA 1.192 56.254 54.840 0.369 0.000 0.755 41 L CB -0.385 41.788 42.059 0.191 0.000 0.904 41 L HN 0.421 nan 8.230 nan 0.000 0.435 42 R N 1.787 122.402 120.500 0.192 0.000 2.389 42 R HA 0.110 4.451 4.340 0.002 0.000 0.295 42 R C -2.261 174.023 176.300 -0.027 0.000 1.075 42 R CA -1.563 54.586 56.100 0.082 0.000 1.005 42 R CB 0.671 30.990 30.300 0.032 0.000 0.987 42 R HN -0.133 nan 8.270 nan 0.000 0.452 43 P HA 0.053 nan 4.420 nan 0.000 0.274 43 P C -0.842 176.253 177.300 -0.342 0.000 1.470 43 P CA -0.217 62.593 63.100 -0.483 0.000 1.001 43 P CB 0.798 32.454 31.700 -0.074 0.000 1.332 44 V N 0.910 120.599 119.914 -0.375 0.000 2.667 44 V HA 0.410 4.531 4.120 0.002 0.000 0.308 44 V C 1.336 177.343 176.094 -0.145 0.000 1.048 44 V CA -0.643 61.548 62.300 -0.181 0.000 0.928 44 V CB 2.367 34.117 31.823 -0.121 0.000 1.004 44 V HN 0.406 nan 8.190 nan 0.000 0.444 45 E N 2.526 122.682 120.200 -0.073 0.000 2.051 45 E HA 0.037 4.388 4.350 0.002 0.000 0.189 45 E C 0.415 177.039 176.600 0.038 0.000 0.979 45 E CA 0.311 56.711 56.400 -0.001 0.000 0.803 45 E CB 0.366 30.073 29.700 0.012 0.000 0.761 45 E HN 0.688 nan 8.360 nan 0.000 0.451 46 R N 0.154 120.645 120.500 -0.015 0.000 2.540 46 R HA 0.116 4.458 4.340 0.002 0.000 0.287 46 R C 0.656 176.965 176.300 0.015 0.000 0.980 46 R CA -0.459 55.652 56.100 0.018 0.000 0.966 46 R CB 0.494 30.798 30.300 0.007 0.000 1.106 46 R HN 0.163 nan 8.270 nan 0.000 0.480 47 F N 3.619 123.565 119.950 -0.008 0.000 2.216 47 F HA -0.183 4.345 4.527 0.002 0.000 0.300 47 F C 2.279 178.081 175.800 0.004 0.000 1.085 47 F CA 1.815 59.834 58.000 0.032 0.000 1.326 47 F CB -0.170 38.891 39.000 0.102 0.000 1.027 47 F HN 0.648 nan 8.300 nan 0.000 0.497 48 H N -1.877 117.212 119.070 0.031 0.000 2.545 48 H HA -0.051 4.507 4.556 0.002 0.000 0.282 48 H C 0.848 176.121 175.328 -0.091 0.000 1.020 48 H CA 1.201 57.185 56.048 -0.107 0.000 1.243 48 H CB -0.652 29.088 29.762 -0.037 0.000 1.377 48 H HN 0.224 nan 8.280 nan 0.000 0.581 49 D N 1.178 121.250 120.400 -0.545 0.000 2.317 49 D HA 0.090 4.732 4.640 0.002 0.000 0.211 49 D C 0.913 177.121 176.300 -0.154 0.000 0.966 49 D CA 0.099 53.895 54.000 -0.340 0.000 0.876 49 D CB 0.380 40.981 40.800 -0.331 0.000 0.927 49 D HN 0.352 nan 8.370 nan 0.000 0.519 50 L N 1.317 122.459 121.223 -0.135 0.000 2.417 50 L HA 0.212 4.553 4.340 0.002 0.000 0.268 50 L C 1.064 177.883 176.870 -0.084 0.000 1.158 50 L CA -0.313 54.485 54.840 -0.071 0.000 0.819 50 L CB 0.798 42.855 42.059 -0.004 0.000 1.112 50 L HN -0.255 nan 8.230 nan 0.000 0.458 51 R N 2.459 122.936 120.500 -0.039 0.000 2.577 51 R HA 0.175 4.516 4.340 0.002 0.000 0.269 51 R C -1.622 174.662 176.300 -0.027 0.000 1.084 51 R CA -1.527 54.554 56.100 -0.031 0.000 1.163 51 R CB -0.067 30.227 30.300 -0.011 0.000 1.100 51 R HN 0.352 nan 8.270 nan 0.000 0.547 52 P HA -0.228 nan 4.420 nan 0.000 0.216 52 P C 0.597 177.908 177.300 0.019 0.000 1.153 52 P CA 1.497 64.590 63.100 -0.011 0.000 0.858 52 P CB 0.061 31.756 31.700 -0.009 0.000 0.789 53 D N -0.202 120.211 120.400 0.021 0.000 2.183 53 D HA -0.167 4.474 4.640 0.002 0.000 0.203 53 D C 1.543 177.874 176.300 0.051 0.000 0.969 53 D CA 1.175 55.196 54.000 0.034 0.000 0.842 53 D CB -0.819 39.996 40.800 0.026 0.000 0.957 53 D HN 0.244 nan 8.370 nan 0.000 0.484 54 E N 0.377 120.608 120.200 0.052 0.000 2.107 54 E HA -0.070 4.281 4.350 0.002 0.000 0.191 54 E C 2.435 179.107 176.600 0.120 0.000 0.982 54 E CA 0.641 57.085 56.400 0.073 0.000 0.809 54 E CB 0.198 29.936 29.700 0.063 0.000 0.756 54 E HN 0.144 nan 8.360 nan 0.000 0.459 55 V N 1.560 121.555 119.914 0.135 0.000 2.295 55 V HA -0.273 3.848 4.120 0.002 0.000 0.246 55 V C 2.381 178.644 176.094 0.281 0.000 1.049 55 V CA 1.879 64.336 62.300 0.260 0.000 1.024 55 V CB -0.787 31.120 31.823 0.140 0.000 0.648 55 V HN 0.298 nan 8.190 nan 0.000 0.447 56 A N 0.095 123.012 122.820 0.162 0.000 1.883 56 A HA -0.335 3.986 4.320 0.002 0.000 0.217 56 A C 2.052 179.718 177.584 0.137 0.000 1.186 56 A CA 2.437 54.559 52.037 0.141 0.000 0.624 56 A CB -0.827 18.223 19.000 0.084 0.000 0.822 56 A HN 0.611 nan 8.150 nan 0.000 0.444 57 D N -1.009 119.450 120.400 0.099 0.000 2.097 57 D HA -0.143 4.498 4.640 0.002 0.000 0.195 57 D C 1.829 178.147 176.300 0.030 0.000 0.989 57 D CA 1.251 55.288 54.000 0.063 0.000 0.827 57 D CB -0.131 40.698 40.800 0.049 0.000 0.966 57 D HN 0.238 nan 8.370 nan 0.000 0.456 58 L N -0.424 120.811 121.223 0.021 0.000 2.013 58 L HA -0.146 4.195 4.340 0.002 0.000 0.212 58 L C 1.627 178.311 176.870 -0.310 0.000 1.073 58 L CA 1.761 56.507 54.840 -0.156 0.000 0.753 58 L CB -0.692 41.255 42.059 -0.187 0.000 0.890 58 L HN 0.126 nan 8.230 nan 0.000 0.432 59 F N -1.041 118.926 119.950 0.029 0.000 2.512 59 F HA 0.009 4.537 4.527 0.002 0.000 0.296 59 F C 2.456 178.245 175.800 -0.019 0.000 1.110 59 F CA 0.646 58.639 58.000 -0.012 0.000 1.446 59 F CB -0.321 38.668 39.000 -0.018 0.000 1.092 59 F HN 0.164 nan 8.300 nan 0.000 0.554 60 Q N -0.539 119.333 119.800 0.119 0.000 2.187 60 Q HA -0.094 4.247 4.340 0.002 0.000 0.199 60 Q C 2.027 178.061 176.000 0.057 0.000 0.957 60 Q CA 1.740 57.591 55.803 0.081 0.000 0.857 60 Q CB -0.323 28.459 28.738 0.073 0.000 0.929 60 Q HN 0.280 nan 8.270 nan 0.000 0.453 61 T N 0.341 114.905 114.554 0.015 0.000 2.777 61 T HA -0.112 4.239 4.350 0.002 0.000 0.266 61 T C 1.915 176.621 174.700 0.011 0.000 1.040 61 T CA 1.613 63.709 62.100 -0.006 0.000 1.141 61 T CB -0.338 68.481 68.868 -0.082 0.000 0.868 61 T HN 0.292 nan 8.240 nan 0.000 0.444 62 T N 1.984 116.515 114.554 -0.038 0.000 2.720 62 T HA -0.161 4.190 4.350 0.002 0.000 0.268 62 T C 2.019 176.808 174.700 0.148 0.000 1.037 62 T CA 1.275 63.390 62.100 0.025 0.000 1.144 62 T CB -0.276 68.536 68.868 -0.094 0.000 0.864 62 T HN 0.430 nan 8.240 nan 0.000 0.444 63 Q N 0.662 120.513 119.800 0.084 0.000 2.050 63 Q HA -0.145 4.197 4.340 0.002 0.000 0.202 63 Q C 2.518 178.616 176.000 0.164 0.000 0.980 63 Q CA 1.411 57.270 55.803 0.092 0.000 0.840 63 Q CB -0.018 28.752 28.738 0.053 0.000 0.898 63 Q HN 0.466 nan 8.270 nan 0.000 0.424 64 R N -0.607 120.000 120.500 0.178 0.000 2.073 64 R HA -0.118 4.224 4.340 0.002 0.000 0.234 64 R C 2.384 178.906 176.300 0.370 0.000 1.134 64 R CA 1.522 57.775 56.100 0.255 0.000 0.952 64 R CB -0.342 30.154 30.300 0.328 0.000 0.850 64 R HN 0.149 nan 8.270 nan 0.000 0.433 65 V N 0.336 120.487 119.914 0.396 0.000 2.295 65 V HA -0.185 3.937 4.120 0.002 0.000 0.246 65 V C 2.415 178.703 176.094 0.323 0.000 1.049 65 V CA 2.166 64.752 62.300 0.477 0.000 1.024 65 V CB -1.036 30.977 31.823 0.318 0.000 0.648 65 V HN 0.580 nan 8.190 nan 0.000 0.447 66 G N -0.596 108.388 108.800 0.306 0.000 2.469 66 G HA2 -0.286 3.675 3.960 0.002 0.000 0.219 66 G HA3 -0.286 3.675 3.960 0.002 0.000 0.219 66 G C 1.698 176.692 174.900 0.157 0.000 1.150 66 G CA 1.686 46.947 45.100 0.268 0.000 0.763 66 G HN 0.463 nan 8.290 nan 0.000 0.561 67 T N 0.532 115.172 114.554 0.143 0.000 2.746 67 T HA -0.107 4.244 4.350 0.002 0.000 0.267 67 T C 2.552 177.226 174.700 -0.044 0.000 1.039 67 T CA 1.256 63.388 62.100 0.053 0.000 1.142 67 T CB -0.240 68.656 68.868 0.047 0.000 0.866 67 T HN 0.070 nan 8.240 nan 0.000 0.444 68 V N 1.944 121.810 119.914 -0.081 0.000 2.307 68 V HA -0.144 3.978 4.120 0.002 0.000 0.245 68 V C 2.799 178.727 176.094 -0.276 0.000 1.045 68 V CA 1.859 63.976 62.300 -0.304 0.000 1.024 68 V CB -0.744 30.853 31.823 -0.376 0.000 0.651 68 V HN 0.548 nan 8.190 nan 0.000 0.449 69 V N -1.329 118.562 119.914 -0.039 0.000 2.667 69 V HA -0.151 3.970 4.120 0.002 0.000 0.252 69 V C 2.169 178.332 176.094 0.115 0.000 1.065 69 V CA 2.172 64.545 62.300 0.121 0.000 1.083 69 V CB -0.614 31.280 31.823 0.119 0.000 0.692 69 V HN 0.662 nan 8.190 nan 0.000 0.468 70 E N 0.766 120.970 120.200 0.007 0.000 2.152 70 E HA -0.225 4.126 4.350 0.002 0.000 0.192 70 E C 2.257 178.817 176.600 -0.067 0.000 0.983 70 E CA 1.283 57.675 56.400 -0.012 0.000 0.818 70 E CB -0.060 29.633 29.700 -0.011 0.000 0.758 70 E HN 0.729 nan 8.360 nan 0.000 0.467 71 K N -0.357 119.963 120.400 -0.132 0.000 1.991 71 K HA -0.210 4.112 4.320 0.002 0.000 0.207 71 K C 2.339 178.721 176.600 -0.363 0.000 1.045 71 K CA 1.552 57.707 56.287 -0.219 0.000 0.937 71 K CB -0.330 32.049 32.500 -0.202 0.000 0.720 71 K HN 0.131 nan 8.250 nan 0.000 0.438 72 H N -0.401 118.373 119.070 -0.492 0.000 2.352 72 H HA -0.112 4.445 4.556 0.002 0.000 0.299 72 H C 0.861 175.872 175.328 -0.529 0.000 1.097 72 H CA 2.031 57.738 56.048 -0.568 0.000 1.311 72 H CB -0.127 29.170 29.762 -0.774 0.000 1.377 72 H HN 0.175 nan 8.280 nan 0.000 0.504 73 F N -0.339 119.423 119.950 -0.312 0.000 2.645 73 F HA 0.167 4.696 4.527 0.003 0.000 0.300 73 F C 0.135 175.904 175.800 -0.051 0.000 1.115 73 F CA 0.065 57.942 58.000 -0.205 0.000 1.355 73 F CB -0.469 38.446 39.000 -0.141 0.000 1.026 73 F HN 0.175 nan 8.300 nan 0.000 0.536 74 H N -0.672 118.392 119.070 -0.011 0.000 2.604 74 H HA -0.138 4.419 4.556 0.002 0.000 0.321 74 H C 0.912 176.245 175.328 0.008 0.000 1.132 74 H CA 0.247 56.289 56.048 -0.010 0.000 1.129 74 H CB -1.318 28.426 29.762 -0.031 0.000 1.526 74 H HN 0.436 nan 8.280 nan 0.000 0.415 75 G N -0.576 108.259 108.800 0.057 0.000 2.488 75 G HA2 0.489 4.450 3.960 0.002 0.000 0.318 75 G HA3 0.489 4.450 3.960 0.002 0.000 0.318 75 G C 0.862 175.774 174.900 0.020 0.000 1.188 75 G CA -0.175 44.944 45.100 0.032 0.000 0.944 75 G HN 0.344 nan 8.290 nan 0.000 0.495 76 T N -3.018 111.543 114.554 0.012 0.000 3.084 76 T HA 0.518 4.870 4.350 0.002 0.000 0.270 76 T C 0.594 175.300 174.700 0.008 0.000 1.008 76 T CA 0.024 62.131 62.100 0.013 0.000 0.900 76 T CB 0.221 69.098 68.868 0.016 0.000 1.084 76 T HN 0.436 nan 8.240 nan 0.000 0.538 77 S N -0.160 115.538 115.700 -0.003 0.000 2.703 77 S HA 0.783 5.255 4.470 0.002 0.000 0.273 77 S C -1.950 172.625 174.600 -0.042 0.000 1.178 77 S CA -0.954 57.244 58.200 -0.003 0.000 0.838 77 S CB 1.358 64.556 63.200 -0.004 0.000 1.178 77 S HN 0.302 nan 8.310 nan 0.000 0.494 78 L N 0.805 121.990 121.223 -0.063 0.000 2.506 78 L HA 0.628 4.970 4.340 0.002 0.000 0.257 78 L C -1.137 175.578 176.870 -0.258 0.000 0.964 78 L CA -0.422 54.282 54.840 -0.226 0.000 0.836 78 L CB 2.685 44.564 42.059 -0.300 0.000 1.384 78 L HN 0.574 nan 8.230 nan 0.000 0.410 79 T N 1.612 115.928 114.554 -0.395 0.000 2.824 79 T HA 0.660 5.011 4.350 0.002 0.000 0.282 79 T C -1.084 173.374 174.700 -0.403 0.000 0.993 79 T CA -0.260 61.693 62.100 -0.244 0.000 0.967 79 T CB 0.671 69.439 68.868 -0.166 0.000 0.960 79 T HN 0.123 nan 8.240 nan 0.000 0.441 80 F N 1.697 121.664 119.950 0.028 0.000 2.482 80 F HA 0.722 5.250 4.527 0.002 0.000 0.331 80 F C 0.722 176.555 175.800 0.055 0.000 1.115 80 F CA -0.527 57.511 58.000 0.063 0.000 0.955 80 F CB 2.108 41.164 39.000 0.095 0.000 1.136 80 F HN 0.466 nan 8.300 nan 0.000 0.452 84 D N 1.495 121.911 120.400 0.026 0.000 2.453 84 D HA 0.501 5.142 4.640 0.002 0.000 0.223 84 D C 0.346 176.699 176.300 0.088 0.000 1.183 84 D CA 1.167 55.206 54.000 0.065 0.000 0.933 84 D CB 0.327 41.188 40.800 0.101 0.000 1.038 84 D HN 0.712 nan 8.370 nan 0.000 0.513 85 G N 3.589 112.440 108.800 0.086 0.000 2.459 85 G HA2 -0.149 3.812 3.960 0.002 0.000 0.685 85 G HA3 -0.149 3.812 3.960 0.002 0.000 0.685 85 G C -2.138 172.805 174.900 0.071 0.000 1.303 85 G CA -0.771 44.381 45.100 0.086 0.000 0.907 85 G HN 0.213 nan 8.290 nan 0.000 0.632 86 P HA -0.015 nan 4.420 nan 0.000 0.215 86 P C 1.386 178.714 177.300 0.047 0.000 1.153 86 P CA 1.660 64.794 63.100 0.056 0.000 0.853 86 P CB 0.134 31.864 31.700 0.050 0.000 0.788 87 E N -1.293 118.933 120.200 0.043 0.000 2.511 87 E HA 0.072 4.423 4.350 0.002 0.000 0.196 87 E C 1.491 178.111 176.600 0.034 0.000 1.066 87 E CA 0.435 56.856 56.400 0.035 0.000 0.871 87 E CB -0.677 29.042 29.700 0.031 0.000 0.863 87 E HN 0.177 nan 8.360 nan 0.000 0.520 88 A N -0.795 122.049 122.820 0.040 0.000 2.390 88 A HA 0.532 4.854 4.320 0.002 0.000 0.232 88 A C 1.578 179.184 177.584 0.036 0.000 1.233 88 A CA 0.433 52.491 52.037 0.035 0.000 0.907 88 A CB 0.087 19.111 19.000 0.040 0.000 0.967 88 A HN 0.228 nan 8.150 nan 0.000 0.512 89 G N -0.869 107.958 108.800 0.045 0.000 2.179 89 G HA2 -0.240 3.721 3.960 0.002 0.000 0.220 89 G HA3 -0.240 3.721 3.960 0.002 0.000 0.220 89 G C 0.191 175.142 174.900 0.085 0.000 0.990 89 G CA 0.191 45.323 45.100 0.053 0.000 0.646 89 G HN 0.663 nan 8.290 nan 0.000 0.517 90 Q N 1.471 121.324 119.800 0.090 0.000 2.263 90 Q HA 0.403 4.744 4.340 0.002 0.000 0.270 90 Q C 1.842 177.916 176.000 0.123 0.000 1.104 90 Q CA 0.915 56.792 55.803 0.124 0.000 0.909 90 Q CB 0.414 29.218 28.738 0.110 0.000 1.214 90 Q HN 0.586 nan 8.270 nan 0.000 0.400 91 T N -0.045 114.600 114.554 0.152 0.000 2.898 91 T HA 0.021 4.372 4.350 0.002 0.000 0.241 91 T C 0.806 175.565 174.700 0.098 0.000 1.024 91 T CA 0.379 62.550 62.100 0.118 0.000 1.174 91 T CB -0.097 68.848 68.868 0.127 0.000 0.873 91 T HN 0.385 nan 8.240 nan 0.000 0.422 92 V N 3.202 123.173 119.914 0.097 0.000 2.455 92 V HA 0.344 4.465 4.120 0.002 0.000 0.273 92 V C -0.116 175.981 176.094 0.004 0.000 1.045 92 V CA -0.851 61.423 62.300 -0.043 0.000 0.976 92 V CB 0.356 31.964 31.823 -0.359 0.000 0.993 92 V HN 0.413 nan 8.190 nan 0.000 0.475 93 K N 6.765 127.167 120.400 0.004 0.000 2.449 93 K HA 0.235 4.556 4.320 0.002 0.000 0.237 93 K C -0.416 176.229 176.600 0.074 0.000 1.265 93 K CA 0.013 56.330 56.287 0.051 0.000 1.193 93 K CB -0.428 32.093 32.500 0.035 0.000 1.515 93 K HN 0.735 nan 8.250 nan 0.000 0.259 94 H N 0.359 119.433 119.070 0.008 0.000 3.083 94 H HA 0.098 4.655 4.556 0.002 0.000 0.339 94 H C -0.841 174.653 175.328 0.277 0.000 1.020 94 H CA -0.655 55.436 56.048 0.072 0.000 1.360 94 H CB 1.082 30.814 29.762 -0.051 0.000 1.811 94 H HN -0.065 nan 8.280 nan 0.000 0.493 95 V N 7.539 127.679 119.914 0.376 0.000 2.644 95 V HA 0.038 4.160 4.120 0.002 0.000 0.305 95 V C 0.519 176.891 176.094 0.464 0.000 1.053 95 V CA 0.888 63.392 62.300 0.341 0.000 1.186 95 V CB -0.195 31.770 31.823 0.236 0.000 0.895 95 V HN 0.813 nan 8.190 nan 0.000 0.490 96 H N 2.114 121.226 119.070 0.071 0.000 3.068 96 H HA 0.608 5.165 4.556 0.003 0.000 0.342 96 H C -1.682 173.537 175.328 -0.181 0.000 1.284 96 H CA -1.026 54.969 56.048 -0.089 0.000 1.181 96 H CB 1.358 31.068 29.762 -0.086 0.000 1.898 96 H HN 0.286 nan 8.280 nan 0.000 0.540 97 V N 2.656 122.454 119.914 -0.194 0.000 2.435 97 V HA 0.225 4.346 4.120 0.002 0.000 0.290 97 V C 0.232 176.252 176.094 -0.122 0.000 1.030 97 V CA -0.700 61.512 62.300 -0.147 0.000 0.881 97 V CB 1.222 32.964 31.823 -0.135 0.000 0.983 97 V HN 0.705 nan 8.190 nan 0.000 0.445 98 H N 2.899 122.005 119.070 0.060 0.000 2.527 98 H HA 0.508 5.065 4.556 0.003 0.000 0.321 98 H C -0.768 174.592 175.328 0.053 0.000 1.087 98 H CA -0.217 55.906 56.048 0.125 0.000 1.337 98 H CB 2.090 31.930 29.762 0.131 0.000 1.440 98 H HN 0.393 nan 8.280 nan 0.000 0.490 99 V N 5.964 125.959 119.914 0.134 0.000 2.444 99 V HA 0.223 4.344 4.120 0.002 0.000 0.294 99 V C -0.393 175.633 176.094 -0.113 0.000 1.022 99 V CA -0.652 61.587 62.300 -0.101 0.000 0.850 99 V CB 1.517 33.326 31.823 -0.024 0.000 0.992 99 V HN 0.437 nan 8.190 nan 0.000 0.426 100 L N 7.414 128.473 121.223 -0.274 0.000 2.376 100 L HA 0.565 4.906 4.340 0.002 0.000 0.275 100 L C -2.668 174.057 176.870 -0.242 0.000 0.987 100 L CA -1.479 53.218 54.840 -0.238 0.000 0.828 100 L CB 2.151 44.038 42.059 -0.287 0.000 1.249 100 L HN 0.380 nan 8.230 nan 0.000 0.409 101 P HA 0.215 nan 4.420 nan 0.000 0.271 101 P C -0.872 176.362 177.300 -0.111 0.000 1.226 101 P CA -0.258 62.765 63.100 -0.129 0.000 0.765 101 P CB 0.586 32.232 31.700 -0.089 0.000 0.835 102 R N 3.600 124.048 120.500 -0.087 0.000 2.589 102 R HA 0.500 4.842 4.340 0.002 0.000 0.293 102 R C 0.328 176.608 176.300 -0.032 0.000 0.963 102 R CA -0.675 55.385 56.100 -0.067 0.000 0.905 102 R CB 1.966 32.224 30.300 -0.071 0.000 1.144 102 R HN 0.552 nan 8.270 nan 0.000 0.459 103 K N -0.242 120.143 120.400 -0.024 0.000 2.480 103 K HA 0.689 5.011 4.320 0.002 0.000 0.258 103 K C -0.669 175.924 176.600 -0.010 0.000 0.990 103 K CA -1.016 55.267 56.287 -0.007 0.000 0.857 103 K CB 1.849 34.354 32.500 0.008 0.000 1.384 103 K HN 0.447 nan 8.250 nan 0.000 0.446 104 A N 0.917 123.735 122.820 -0.004 0.000 2.591 104 A HA 0.334 4.655 4.320 0.002 0.000 0.244 104 A C 0.963 178.542 177.584 -0.009 0.000 1.031 104 A CA 1.090 53.124 52.037 -0.006 0.000 0.767 104 A CB -1.521 17.478 19.000 -0.002 0.000 0.942 104 A HN 1.277 nan 8.150 nan 0.000 0.514 105 G N 3.298 112.091 108.800 -0.011 0.000 2.402 105 G HA2 0.112 4.074 3.960 0.002 0.000 0.206 105 G HA3 0.112 4.074 3.960 0.002 0.000 0.206 105 G C -0.392 174.498 174.900 -0.016 0.000 0.637 105 G CA 0.496 45.588 45.100 -0.013 0.000 0.974 105 G HN 1.825 nan 8.290 nan 0.000 0.308 128 S N -0.394 115.391 115.700 0.141 0.000 2.622 128 S HA 0.172 4.643 4.470 0.002 0.000 0.236 128 S C -0.216 174.474 174.600 0.150 0.000 0.956 128 S CA -0.164 58.107 58.200 0.118 0.000 0.971 128 S CB -0.486 62.756 63.200 0.071 0.000 0.782 128 S HN 0.536 nan 8.310 nan 0.000 0.468 129 W N 4.755 126.068 121.300 0.021 0.000 2.238 129 W HA 0.402 5.063 4.660 0.002 0.000 0.321 129 W C 0.250 176.783 176.519 0.023 0.000 1.293 129 W CA -0.453 56.906 57.345 0.023 0.000 1.204 129 W CB 0.562 30.036 29.460 0.024 0.000 1.167 129 W HN 0.071 nan 8.180 nan 0.000 0.553 130 R N 3.429 123.417 120.500 -0.853 0.000 2.817 130 R HA 0.558 4.900 4.340 0.002 0.000 0.268 130 R C -0.809 174.728 176.300 -1.271 0.000 1.027 130 R CA -0.601 55.035 56.100 -0.773 0.000 0.928 130 R CB 0.330 30.446 30.300 -0.306 0.000 1.228 130 R HN 0.583 nan 8.270 nan 0.000 0.469 131 S N -0.130 115.180 115.700 -0.650 0.000 2.593 131 S HA 0.092 4.563 4.470 0.002 0.000 0.269 131 S C 0.643 175.096 174.600 -0.244 0.000 1.334 131 S CA -0.420 57.553 58.200 -0.379 0.000 1.015 131 S CB 0.932 64.075 63.200 -0.094 0.000 0.912 131 S HN 0.604 nan 8.310 nan 0.000 0.541 132 E N 0.680 120.797 120.200 -0.138 0.000 2.209 132 E HA -0.195 4.157 4.350 0.002 0.000 0.196 132 E C 1.733 178.300 176.600 -0.056 0.000 0.993 132 E CA 1.459 57.810 56.400 -0.081 0.000 0.819 132 E CB -0.111 29.576 29.700 -0.021 0.000 0.745 132 E HN 0.881 nan 8.360 nan 0.000 0.477 133 E N 0.585 120.758 120.200 -0.044 0.000 2.216 133 E HA -0.072 4.280 4.350 0.002 0.000 0.192 133 E C 0.484 177.067 176.600 -0.028 0.000 0.988 133 E CA 0.225 56.612 56.400 -0.022 0.000 0.834 133 E CB 0.336 30.034 29.700 -0.004 0.000 0.772 133 E HN 0.248 nan 8.360 nan 0.000 0.479 137 A N 0.545 123.370 122.820 0.008 0.000 1.930 137 A HA 0.057 4.379 4.320 0.002 0.000 0.215 137 A C 1.776 179.372 177.584 0.020 0.000 1.176 137 A CA 1.922 53.967 52.037 0.013 0.000 0.632 137 A CB -0.370 18.637 19.000 0.012 0.000 0.819 137 A HN 0.643 nan 8.150 nan 0.000 0.445 138 E N 0.168 120.385 120.200 0.029 0.000 2.047 138 E HA -0.087 4.264 4.350 0.002 0.000 0.191 138 E C 2.082 178.682 176.600 -0.001 0.000 0.987 138 E CA 1.031 57.462 56.400 0.051 0.000 0.799 138 E CB -0.280 29.471 29.700 0.087 0.000 0.752 138 E HN 0.481 nan 8.360 nan 0.000 0.449 139 A N 1.115 123.944 122.820 0.015 0.000 1.940 139 A HA -0.131 4.191 4.320 0.002 0.000 0.219 139 A C 2.364 179.977 177.584 0.048 0.000 1.176 139 A CA 1.858 53.924 52.037 0.048 0.000 0.631 139 A CB -0.749 18.324 19.000 0.121 0.000 0.814 139 A HN 0.436 nan 8.150 nan 0.000 0.446 140 A N -0.308 122.530 122.820 0.029 0.000 1.929 140 A HA 0.256 4.577 4.320 0.002 0.000 0.216 140 A C 2.485 180.066 177.584 -0.005 0.000 1.176 140 A CA 1.782 53.834 52.037 0.026 0.000 0.628 140 A CB -0.937 18.073 19.000 0.016 0.000 0.816 140 A HN 0.976 nan 8.150 nan 0.000 0.444 141 A N 0.205 122.999 122.820 -0.043 0.000 1.851 141 A HA -0.099 4.222 4.320 0.002 0.000 0.216 141 A C 2.129 179.641 177.584 -0.120 0.000 1.195 141 A CA 1.576 53.544 52.037 -0.116 0.000 0.622 141 A CB -0.789 18.122 19.000 -0.148 0.000 0.831 141 A HN 0.469 nan 8.150 nan 0.000 0.444 142 L N -1.142 119.990 121.223 -0.152 0.000 2.127 142 L HA -0.211 4.131 4.340 0.002 0.000 0.211 142 L C 2.806 179.848 176.870 0.286 0.000 1.089 142 L CA 1.398 56.188 54.840 -0.084 0.000 0.757 142 L CB -0.546 41.166 42.059 -0.578 0.000 0.899 142 L HN 0.385 nan 8.230 nan 0.000 0.434 143 R N -0.444 120.197 120.500 0.236 0.000 2.152 143 R HA -0.106 4.236 4.340 0.002 0.000 0.232 143 R C 2.170 178.620 176.300 0.250 0.000 1.117 143 R CA 0.964 57.257 56.100 0.321 0.000 0.981 143 R CB -0.277 30.132 30.300 0.181 0.000 0.870 143 R HN 0.226 nan 8.270 nan 0.000 0.451 144 V N 0.024 119.986 119.914 0.079 0.000 2.720 144 V HA -0.219 3.903 4.120 0.002 0.000 0.256 144 V C 1.238 177.226 176.094 -0.177 0.000 1.082 144 V CA 1.484 63.728 62.300 -0.094 0.000 1.101 144 V CB -0.510 31.156 31.823 -0.261 0.000 0.693 144 V HN 0.300 nan 8.190 nan 0.000 0.479 145 Y N -1.940 118.271 120.300 -0.148 0.000 2.546 145 Y HA 0.174 4.726 4.550 0.003 0.000 0.287 145 Y C 1.403 177.011 175.900 -0.486 0.000 1.158 145 Y CA 0.407 58.292 58.100 -0.358 0.000 1.307 145 Y CB -0.108 38.028 38.460 -0.539 0.000 1.036 145 Y HN 0.260 nan 8.280 nan 0.000 0.532 146 F N -0.699 119.331 119.950 0.133 0.000 2.735 146 F HA 0.263 4.791 4.527 0.002 0.000 0.304 146 F C 0.787 176.621 175.800 0.057 0.000 1.119 146 F CA -0.782 57.279 58.000 0.102 0.000 1.280 146 F CB -0.136 38.940 39.000 0.126 0.000 0.994 146 F HN -0.119 nan 8.300 nan 0.000 0.520 147 Q N 0.000 119.880 119.800 0.133 0.000 2.315 147 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 147 Q CA 0.000 55.852 55.803 0.081 0.000 1.022 147 Q CB 0.000 28.753 28.738 0.024 0.000 1.108 147 Q HN 0.000 nan 8.270 nan 0.000 0.481