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 3i0y_1_C DATA FIRST_RESID 3 DATA SEQUENCE ESNRQRATGL VQAYYEAFNR GDWDAXLAFL AEDVAHDLNQ GPREIGRAAF DATA SEQUENCE ASFLQRXNDS YREQLRDIVV TANDEGTRVG AEYVVHGVYH TTDEGLPDAN DATA SEQUENCE GQTYVLPGGA FFDVRDGQIT RVTNYYNLQE WIAQVS 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.602 176.600 0.004 0.000 1.382 3 E CA 0.000 56.404 56.400 0.006 0.000 0.976 3 E CB 0.000 29.703 29.700 0.005 0.000 0.812 4 S N 0.966 116.669 115.700 0.003 0.000 2.387 4 S HA -0.111 4.360 4.470 0.000 0.000 0.226 4 S C 1.956 176.556 174.600 0.001 0.000 1.026 4 S CA 1.691 59.893 58.200 0.002 0.000 0.972 4 S CB -0.334 62.868 63.200 0.003 0.000 0.814 4 S HN 0.343 nan 8.310 nan 0.000 0.477 5 N N 0.953 119.655 118.700 0.003 0.000 2.084 5 N HA -0.115 4.625 4.740 0.000 0.000 0.190 5 N C 1.836 177.346 175.510 0.001 0.000 1.030 5 N CA 1.149 54.201 53.050 0.003 0.000 0.849 5 N CB -0.341 38.149 38.487 0.006 0.000 1.012 5 N HN 0.627 nan 8.380 nan 0.000 0.423 6 R N 1.014 121.516 120.500 0.004 0.000 2.096 6 R HA -0.101 4.239 4.340 0.000 0.000 0.235 6 R C 2.058 178.356 176.300 -0.003 0.000 1.127 6 R CA 1.212 57.315 56.100 0.005 0.000 0.968 6 R CB 0.035 30.341 30.300 0.011 0.000 0.861 6 R HN 0.134 nan 8.270 nan 0.000 0.440 7 Q N -0.131 119.666 119.800 -0.004 0.000 2.172 7 Q HA -0.010 4.330 4.340 0.000 0.000 0.200 7 Q C 2.177 178.166 176.000 -0.018 0.000 0.964 7 Q CA 1.367 57.164 55.803 -0.009 0.000 0.855 7 Q CB -0.300 28.435 28.738 -0.004 0.000 0.918 7 Q HN 0.528 nan 8.270 nan 0.000 0.444 8 R N 0.408 120.899 120.500 -0.015 0.000 2.091 8 R HA -0.071 4.269 4.340 0.000 0.000 0.238 8 R C 2.563 178.838 176.300 -0.041 0.000 1.136 8 R CA 1.460 57.547 56.100 -0.021 0.000 0.959 8 R CB -0.506 29.787 30.300 -0.011 0.000 0.856 8 R HN 0.435 nan 8.270 nan 0.000 0.437 9 A N 0.597 123.394 122.820 -0.039 0.000 1.898 9 A HA -0.165 4.155 4.320 0.000 0.000 0.216 9 A C 2.293 179.818 177.584 -0.098 0.000 1.181 9 A CA 1.990 53.989 52.037 -0.063 0.000 0.620 9 A CB -0.941 18.040 19.000 -0.031 0.000 0.819 9 A HN 0.525 nan 8.150 nan 0.000 0.442 10 T N -2.542 111.972 114.554 -0.066 0.000 2.746 10 T HA 0.002 4.352 4.350 0.000 0.000 0.267 10 T C 1.920 176.564 174.700 -0.093 0.000 1.039 10 T CA 1.706 63.764 62.100 -0.071 0.000 1.142 10 T CB -0.978 67.872 68.868 -0.030 0.000 0.866 10 T HN 0.406 nan 8.240 nan 0.000 0.444 11 G N 1.555 110.309 108.800 -0.078 0.000 2.418 11 G HA2 -0.074 3.886 3.960 0.000 0.000 0.217 11 G HA3 -0.074 3.886 3.960 0.000 0.000 0.217 11 G C 1.469 176.279 174.900 -0.150 0.000 1.158 11 G CA 0.921 45.972 45.100 -0.082 0.000 0.771 11 G HN 0.482 nan 8.290 nan 0.000 0.545 12 L N 0.935 122.051 121.223 -0.178 0.000 2.012 12 L HA -0.060 4.280 4.340 0.000 0.000 0.210 12 L C 2.851 179.450 176.870 -0.452 0.000 1.073 12 L CA 1.662 56.332 54.840 -0.283 0.000 0.748 12 L CB -0.644 41.294 42.059 -0.202 0.000 0.891 12 L HN 0.089 nan 8.230 nan 0.000 0.431 13 V N -0.455 119.206 119.914 -0.421 0.000 2.453 13 V HA -0.213 3.907 4.120 0.000 0.000 0.247 13 V C 2.640 178.580 176.094 -0.256 0.000 1.048 13 V CA 1.494 63.462 62.300 -0.553 0.000 1.049 13 V CB -0.629 30.726 31.823 -0.781 0.000 0.672 13 V HN 0.524 nan 8.190 nan 0.000 0.457 14 Q N -0.035 119.683 119.800 -0.135 0.000 2.124 14 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 14 Q C 2.467 178.432 176.000 -0.058 0.000 0.977 14 Q CA 1.817 57.619 55.803 -0.003 0.000 0.850 14 Q CB -0.493 28.241 28.738 -0.007 0.000 0.901 14 Q HN 0.648 nan 8.270 nan 0.000 0.429 15 A N 0.290 122.979 122.820 -0.218 0.000 1.902 15 A HA -0.219 4.102 4.320 0.000 0.000 0.217 15 A C 1.984 179.330 177.584 -0.397 0.000 1.181 15 A CA 1.427 53.292 52.037 -0.287 0.000 0.623 15 A CB -0.953 17.816 19.000 -0.385 0.000 0.818 15 A HN 0.467 nan 8.150 nan 0.000 0.443 16 Y N -0.908 118.889 120.300 -0.838 0.000 2.128 16 Y HA -0.300 4.250 4.550 -0.000 0.000 0.284 16 Y C 2.115 177.924 175.900 -0.151 0.000 1.154 16 Y CA 2.202 59.953 58.100 -0.581 0.000 1.149 16 Y CB -0.459 37.603 38.460 -0.663 0.000 0.976 16 Y HN 0.354 nan 8.280 nan 0.000 0.505 17 Y N 0.487 120.757 120.300 -0.051 0.000 2.314 17 Y HA -0.108 4.443 4.550 0.001 0.000 0.293 17 Y C 2.527 178.441 175.900 0.022 0.000 1.129 17 Y CA 1.496 59.573 58.100 -0.038 0.000 1.201 17 Y CB -0.738 37.730 38.460 0.012 0.000 0.999 17 Y HN 0.343 nan 8.280 nan 0.000 0.541 18 E N 0.374 120.662 120.200 0.146 0.000 2.077 18 E HA -0.202 4.148 4.350 0.000 0.000 0.193 18 E C 2.290 178.925 176.600 0.058 0.000 0.989 18 E CA 1.446 57.899 56.400 0.088 0.000 0.800 18 E CB -0.320 29.411 29.700 0.052 0.000 0.746 18 E HN 0.297 nan 8.360 nan 0.000 0.452 19 A N 0.236 123.097 122.820 0.069 0.000 1.908 19 A HA -0.157 4.163 4.320 0.000 0.000 0.218 19 A C 2.166 179.713 177.584 -0.061 0.000 1.181 19 A CA 1.467 53.522 52.037 0.030 0.000 0.627 19 A CB -1.103 17.998 19.000 0.169 0.000 0.818 19 A HN 0.525 nan 8.150 nan 0.000 0.445 20 F N 1.582 121.482 119.950 -0.083 0.000 2.065 20 F HA -0.271 4.256 4.527 0.000 0.000 0.298 20 F C 2.009 177.802 175.800 -0.012 0.000 1.112 20 F CA 2.323 60.344 58.000 0.035 0.000 1.212 20 F CB -0.295 38.759 39.000 0.090 0.000 0.975 20 F HN 0.223 nan 8.300 nan 0.000 0.476 21 N N 0.228 118.961 118.700 0.055 0.000 2.309 21 N HA -0.166 4.574 4.740 0.000 0.000 0.182 21 N C 1.863 177.263 175.510 -0.183 0.000 1.018 21 N CA 1.051 54.082 53.050 -0.032 0.000 0.876 21 N CB -0.480 38.053 38.487 0.077 0.000 0.972 21 N HN 0.390 nan 8.380 nan 0.000 0.434 22 R N 0.170 120.534 120.500 -0.226 0.000 2.310 22 R HA 0.057 4.397 4.340 0.000 0.000 0.202 22 R C 0.546 176.565 176.300 -0.468 0.000 0.933 22 R CA 0.566 56.509 56.100 -0.262 0.000 1.054 22 R CB 0.001 30.195 30.300 -0.178 0.000 0.985 22 R HN 0.152 nan 8.270 nan 0.000 0.489 23 G N 1.435 109.749 108.800 -0.811 0.000 2.198 23 G HA2 -0.267 3.693 3.960 0.000 0.000 0.260 23 G HA3 -0.267 3.693 3.960 0.000 0.000 0.260 23 G C -0.355 173.567 174.900 -1.629 0.000 1.025 23 G CA 0.533 44.702 45.100 -1.551 0.000 0.769 23 G HN 0.475 nan 8.290 nan 0.000 0.507 24 D N -0.141 119.684 120.400 -0.958 0.000 2.563 24 D HA 0.305 4.945 4.640 0.000 0.000 0.222 24 D C 1.401 177.499 176.300 -0.337 0.000 1.145 24 D CA -0.837 52.834 54.000 -0.549 0.000 1.001 24 D CB -0.456 40.183 40.800 -0.267 0.000 1.049 24 D HN 0.554 nan 8.370 nan 0.000 0.515 25 W N 1.360 122.664 121.300 0.006 0.000 2.402 25 W HA -0.087 4.573 4.660 -0.000 0.000 0.286 25 W C 1.802 178.339 176.519 0.030 0.000 1.221 25 W CA -0.220 57.152 57.345 0.044 0.000 1.257 25 W CB 0.054 29.556 29.460 0.069 0.000 1.120 25 W HN 0.187 nan 8.180 nan 0.000 0.551 26 D N 0.764 121.247 120.400 0.140 0.000 2.123 26 D HA -0.092 4.548 4.640 0.000 0.000 0.196 26 D C 1.558 177.845 176.300 -0.022 0.000 0.992 26 D CA 1.510 55.543 54.000 0.055 0.000 0.833 26 D CB -0.856 39.950 40.800 0.010 0.000 0.954 26 D HN 0.050 nan 8.370 nan 0.000 0.455 30 A N 0.101 122.832 122.820 -0.147 0.000 2.067 30 A HA -0.053 4.267 4.320 0.000 0.000 0.219 30 A C 1.673 179.105 177.584 -0.253 0.000 1.158 30 A CA 1.414 53.309 52.037 -0.237 0.000 0.661 30 A CB -0.522 18.261 19.000 -0.362 0.000 0.801 30 A HN 0.355 nan 8.150 nan 0.000 0.452 31 F N -0.033 119.912 119.950 -0.009 0.000 2.558 31 F HA 0.208 4.736 4.527 0.001 0.000 0.298 31 F C 0.784 176.537 175.800 -0.078 0.000 1.119 31 F CA 0.184 58.169 58.000 -0.025 0.000 1.451 31 F CB -0.324 38.688 39.000 0.020 0.000 1.091 31 F HN 0.005 nan 8.300 nan 0.000 0.563 32 L N 0.205 121.454 121.223 0.043 0.000 2.326 32 L HA 0.516 4.857 4.340 0.000 0.000 0.278 32 L C 0.603 177.452 176.870 -0.034 0.000 1.092 32 L CA -1.063 53.743 54.840 -0.057 0.000 0.810 32 L CB 0.711 42.657 42.059 -0.189 0.000 1.153 32 L HN -0.074 nan 8.230 nan 0.000 0.439 33 A N 2.242 125.048 122.820 -0.024 0.000 2.366 33 A HA 0.131 4.451 4.320 0.000 0.000 0.249 33 A C 1.067 178.649 177.584 -0.003 0.000 1.084 33 A CA -0.305 51.727 52.037 -0.009 0.000 0.794 33 A CB 0.311 19.311 19.000 -0.000 0.000 1.034 33 A HN 0.847 nan 8.150 nan 0.000 0.491 34 E N 0.573 120.776 120.200 0.005 0.000 2.268 34 E HA -0.149 4.201 4.350 0.000 0.000 0.195 34 E C 0.344 176.959 176.600 0.025 0.000 0.995 34 E CA 1.247 57.657 56.400 0.015 0.000 0.836 34 E CB -0.015 29.694 29.700 0.014 0.000 0.763 34 E HN 0.822 nan 8.360 nan 0.000 0.491 35 D N 0.478 120.891 120.400 0.021 0.000 2.336 35 D HA -0.027 4.613 4.640 0.000 0.000 0.228 35 D C 0.683 177.004 176.300 0.035 0.000 1.120 35 D CA -0.228 53.788 54.000 0.027 0.000 0.839 35 D CB -0.322 40.489 40.800 0.020 0.000 0.932 35 D HN -0.157 nan 8.370 nan 0.000 0.509 36 V N 0.765 120.703 119.914 0.041 0.000 2.673 36 V HA 0.336 4.456 4.120 0.000 0.000 0.303 36 V C 0.100 176.251 176.094 0.095 0.000 1.046 36 V CA -0.201 62.132 62.300 0.055 0.000 1.126 36 V CB 0.286 32.130 31.823 0.034 0.000 0.934 36 V HN 0.419 nan 8.190 nan 0.000 0.487 37 A N 6.233 129.104 122.820 0.084 0.000 2.304 37 A HA 0.552 4.873 4.320 0.000 0.000 0.323 37 A C -0.430 177.233 177.584 0.132 0.000 1.195 37 A CA -0.508 51.580 52.037 0.084 0.000 0.826 37 A CB 0.451 19.472 19.000 0.034 0.000 1.184 37 A HN 1.096 nan 8.150 nan 0.000 0.496 38 H N 2.545 121.594 119.070 -0.035 0.000 2.762 38 H HA 0.245 4.802 4.556 0.000 0.000 0.310 38 H C -1.369 173.825 175.328 -0.223 0.000 1.004 38 H CA -0.755 55.210 56.048 -0.138 0.000 1.267 38 H CB 0.725 30.316 29.762 -0.285 0.000 1.437 38 H HN 0.654 nan 8.280 nan 0.000 0.498 39 D N 6.212 126.500 120.400 -0.187 0.000 2.359 39 D HA 0.103 4.743 4.640 0.000 0.000 0.230 39 D C -0.034 175.983 176.300 -0.473 0.000 1.118 39 D CA -0.502 53.308 54.000 -0.316 0.000 0.844 39 D CB 1.781 42.440 40.800 -0.235 0.000 1.059 39 D HN 0.342 nan 8.370 nan 0.000 0.493 40 L N 2.595 123.486 121.223 -0.553 0.000 2.397 40 L HA 0.073 4.413 4.340 0.000 0.000 0.271 40 L C 0.915 177.595 176.870 -0.316 0.000 1.148 40 L CA -0.238 54.301 54.840 -0.501 0.000 0.825 40 L CB -0.006 41.808 42.059 -0.409 0.000 1.117 40 L HN 0.236 nan 8.230 nan 0.000 0.456 41 N N 2.917 121.451 118.700 -0.276 0.000 2.447 41 N HA -0.017 4.723 4.740 0.000 0.000 0.263 41 N C 0.034 175.378 175.510 -0.276 0.000 1.226 41 N CA 0.369 53.227 53.050 -0.319 0.000 0.906 41 N CB 0.310 38.448 38.487 -0.582 0.000 1.060 41 N HN 0.431 nan 8.380 nan 0.000 0.468 42 Q N -0.540 119.146 119.800 -0.190 0.000 2.468 42 Q HA -0.175 4.165 4.340 0.000 0.000 0.256 42 Q C 0.177 176.105 176.000 -0.120 0.000 0.984 42 Q CA 1.531 57.252 55.803 -0.137 0.000 1.110 42 Q CB -2.188 26.457 28.738 -0.155 0.000 1.527 42 Q HN 0.780 nan 8.270 nan 0.000 0.535 43 G N -0.412 108.307 108.800 -0.136 0.000 3.135 43 G HA2 0.772 4.732 3.960 0.000 0.000 0.278 43 G HA3 0.772 4.732 3.960 0.000 0.000 0.278 43 G C -2.673 172.149 174.900 -0.129 0.000 1.302 43 G CA -0.481 44.546 45.100 -0.122 0.000 0.880 43 G HN 0.059 nan 8.290 nan 0.000 0.574 44 P HA 0.397 nan 4.420 nan 0.000 0.279 44 P C -0.859 176.338 177.300 -0.171 0.000 1.276 44 P CA -0.636 62.391 63.100 -0.122 0.000 0.801 44 P CB 1.421 33.065 31.700 -0.092 0.000 1.127 45 R N 0.412 120.833 120.500 -0.132 0.000 2.357 45 R HA 0.280 4.620 4.340 0.000 0.000 0.296 45 R C -0.334 175.900 176.300 -0.111 0.000 1.052 45 R CA -0.228 55.791 56.100 -0.134 0.000 0.988 45 R CB 0.506 30.757 30.300 -0.082 0.000 1.025 45 R HN 0.425 nan 8.270 nan 0.000 0.469 46 E N 4.614 124.745 120.200 -0.116 0.000 2.210 46 E HA 0.306 4.656 4.350 0.000 0.000 0.266 46 E C -0.822 175.792 176.600 0.024 0.000 0.883 46 E CA -0.658 55.713 56.400 -0.049 0.000 0.761 46 E CB 2.255 31.911 29.700 -0.074 0.000 1.156 46 E HN 0.493 nan 8.360 nan 0.000 0.412 47 I N 2.159 122.753 120.570 0.039 0.000 2.377 47 I HA 0.585 4.755 4.170 0.000 0.000 0.293 47 I C 0.454 176.621 176.117 0.084 0.000 0.987 47 I CA -0.121 61.216 61.300 0.062 0.000 1.185 47 I CB 1.610 39.632 38.000 0.037 0.000 1.341 47 I HN 0.723 nan 8.210 nan 0.000 0.455 48 G N 4.933 113.799 108.800 0.111 0.000 2.587 48 G HA2 -0.125 3.835 3.960 0.000 0.000 0.686 48 G HA3 -0.125 3.835 3.960 0.000 0.000 0.686 48 G C 0.072 175.069 174.900 0.161 0.000 1.236 48 G CA -0.811 44.353 45.100 0.108 0.000 0.820 48 G HN 0.649 nan 8.290 nan 0.000 0.645 49 R N 0.642 121.216 120.500 0.124 0.000 2.148 49 R HA 0.115 4.455 4.340 0.000 0.000 0.223 49 R C 3.021 179.421 176.300 0.167 0.000 1.088 49 R CA 1.578 57.763 56.100 0.142 0.000 0.985 49 R CB -0.236 30.105 30.300 0.069 0.000 0.880 49 R HN 0.773 nan 8.270 nan 0.000 0.451 50 A N 1.684 124.580 122.820 0.126 0.000 1.877 50 A HA -0.122 4.198 4.320 0.000 0.000 0.216 50 A C 2.415 180.086 177.584 0.144 0.000 1.186 50 A CA 1.724 53.831 52.037 0.116 0.000 0.620 50 A CB -0.595 18.453 19.000 0.081 0.000 0.822 50 A HN 0.354 nan 8.150 nan 0.000 0.443 51 A N -1.499 121.410 122.820 0.149 0.000 1.902 51 A HA -0.068 4.252 4.320 0.000 0.000 0.217 51 A C 2.040 179.754 177.584 0.217 0.000 1.181 51 A CA 1.652 53.779 52.037 0.150 0.000 0.623 51 A CB -0.725 18.342 19.000 0.112 0.000 0.818 51 A HN 0.530 nan 8.150 nan 0.000 0.443 52 F N 0.573 120.602 119.950 0.132 0.000 2.171 52 F HA -0.068 4.460 4.527 0.000 0.000 0.300 52 F C 2.628 178.538 175.800 0.184 0.000 1.090 52 F CA 0.887 58.977 58.000 0.150 0.000 1.293 52 F CB -0.387 38.648 39.000 0.058 0.000 1.013 52 F HN 0.260 nan 8.300 nan 0.000 0.486 53 A N -1.235 121.810 122.820 0.375 0.000 1.902 53 A HA -0.225 4.095 4.320 0.000 0.000 0.217 53 A C 2.361 180.043 177.584 0.164 0.000 1.181 53 A CA 1.952 54.140 52.037 0.252 0.000 0.623 53 A CB -1.413 17.692 19.000 0.175 0.000 0.818 53 A HN 0.390 nan 8.150 nan 0.000 0.443 54 S N -1.550 114.240 115.700 0.150 0.000 2.400 54 S HA -0.182 4.288 4.470 0.000 0.000 0.232 54 S C 1.761 176.408 174.600 0.079 0.000 1.025 54 S CA 1.669 59.925 58.200 0.093 0.000 0.993 54 S CB -0.554 62.702 63.200 0.093 0.000 0.808 54 S HN 0.601 nan 8.310 nan 0.000 0.478 55 F N 1.785 121.724 119.950 -0.019 0.000 2.128 55 F HA 0.104 4.631 4.527 0.000 0.000 0.295 55 F C 1.774 177.520 175.800 -0.090 0.000 1.100 55 F CA 1.374 59.338 58.000 -0.060 0.000 1.260 55 F CB -0.330 38.607 39.000 -0.106 0.000 1.009 55 F HN 0.179 nan 8.300 nan 0.000 0.476 56 L N 0.148 121.373 121.223 0.004 0.000 2.083 56 L HA -0.233 4.107 4.340 0.000 0.000 0.209 56 L C 2.489 179.039 176.870 -0.532 0.000 1.083 56 L CA 1.454 56.108 54.840 -0.310 0.000 0.752 56 L CB -0.910 40.994 42.059 -0.258 0.000 0.899 56 L HN 0.255 nan 8.230 nan 0.000 0.433 57 Q N -0.266 119.347 119.800 -0.313 0.000 2.046 57 Q HA -0.081 4.259 4.340 0.000 0.000 0.200 57 Q C 1.031 176.920 176.000 -0.185 0.000 0.975 57 Q CA 0.839 56.508 55.803 -0.223 0.000 0.836 57 Q CB -0.061 28.622 28.738 -0.091 0.000 0.896 57 Q HN 0.459 nan 8.270 nan 0.000 0.428 61 D N -0.469 119.931 120.400 0.001 0.000 2.149 61 D HA 0.162 4.802 4.640 0.000 0.000 0.201 61 D C 1.181 177.504 176.300 0.038 0.000 0.972 61 D CA 1.456 55.476 54.000 0.034 0.000 0.835 61 D CB 0.179 40.964 40.800 -0.025 0.000 0.966 61 D HN 0.225 nan 8.370 nan 0.000 0.476 62 S N -1.877 113.691 115.700 -0.220 0.000 2.506 62 S HA 0.188 4.658 4.470 0.000 0.000 0.219 62 S C -0.731 173.259 174.600 -1.017 0.000 1.031 62 S CA -0.262 57.549 58.200 -0.648 0.000 0.911 62 S CB 0.647 63.227 63.200 -1.033 0.000 0.812 62 S HN 0.185 nan 8.310 nan 0.000 0.497 63 Y N 0.511 120.640 120.300 -0.285 0.000 2.504 63 Y HA 0.587 5.138 4.550 0.000 0.000 0.344 63 Y C -0.218 175.674 175.900 -0.013 0.000 1.023 63 Y CA -1.182 56.833 58.100 -0.141 0.000 1.020 63 Y CB 1.147 39.663 38.460 0.093 0.000 1.282 63 Y HN -0.181 nan 8.280 nan 0.000 0.454 64 R N 2.215 122.856 120.500 0.234 0.000 2.393 64 R HA 0.561 4.901 4.340 0.000 0.000 0.315 64 R C -1.376 175.044 176.300 0.200 0.000 0.952 64 R CA -0.391 55.860 56.100 0.251 0.000 0.842 64 R CB 1.154 31.619 30.300 0.276 0.000 1.163 64 R HN 0.884 nan 8.270 nan 0.000 0.450 65 E N 2.559 122.884 120.200 0.208 0.000 2.314 65 E HA 0.260 4.610 4.350 0.000 0.000 0.272 65 E C -1.189 175.552 176.600 0.235 0.000 0.884 65 E CA -1.028 55.514 56.400 0.236 0.000 0.753 65 E CB 2.586 32.532 29.700 0.410 0.000 1.213 65 E HN 0.319 nan 8.360 nan 0.000 0.432 66 Q N 2.012 121.937 119.800 0.208 0.000 2.340 66 Q HA 0.448 4.788 4.340 0.000 0.000 0.268 66 Q C -0.894 175.223 176.000 0.196 0.000 1.031 66 Q CA -0.550 55.363 55.803 0.183 0.000 0.804 66 Q CB 2.248 31.028 28.738 0.070 0.000 1.286 66 Q HN 0.504 nan 8.270 nan 0.000 0.448 67 L N 3.060 124.384 121.223 0.168 0.000 2.275 67 L HA 0.538 4.879 4.340 0.000 0.000 0.288 67 L C 0.453 177.347 176.870 0.041 0.000 1.046 67 L CA -0.339 54.523 54.840 0.037 0.000 0.805 67 L CB 0.763 42.684 42.059 -0.230 0.000 1.193 67 L HN 0.315 nan 8.230 nan 0.000 0.426 68 R N 1.600 122.155 120.500 0.092 0.000 2.919 68 R HA 0.335 4.675 4.340 0.000 0.000 0.260 68 R C -0.770 175.577 176.300 0.078 0.000 1.067 68 R CA -1.062 55.066 56.100 0.046 0.000 1.003 68 R CB 1.227 31.513 30.300 -0.023 0.000 1.192 68 R HN 0.566 nan 8.270 nan 0.000 0.488 69 D N 1.018 121.445 120.400 0.045 0.000 2.686 69 D HA -0.180 4.460 4.640 0.000 0.000 0.235 69 D C -0.463 175.862 176.300 0.042 0.000 1.160 69 D CA 1.043 55.069 54.000 0.045 0.000 0.645 69 D CB -1.169 39.667 40.800 0.060 0.000 1.039 69 D HN 0.383 nan 8.370 nan 0.000 0.423 70 I N 0.178 120.762 120.570 0.023 0.000 2.379 70 I HA 0.109 4.279 4.170 0.000 0.000 0.290 70 I C 0.686 176.813 176.117 0.015 0.000 1.063 70 I CA -0.360 60.942 61.300 0.003 0.000 1.351 70 I CB 0.981 38.943 38.000 -0.064 0.000 1.410 70 I HN -0.243 nan 8.210 nan 0.000 0.505 71 V N 7.815 127.740 119.914 0.019 0.000 2.409 71 V HA 0.370 4.490 4.120 0.000 0.000 0.291 71 V C -0.028 176.086 176.094 0.033 0.000 1.020 71 V CA -0.598 61.715 62.300 0.022 0.000 0.848 71 V CB 1.984 33.816 31.823 0.013 0.000 0.990 71 V HN 0.410 nan 8.190 nan 0.000 0.430 72 V N 4.416 124.352 119.914 0.037 0.000 2.487 72 V HA 0.726 4.846 4.120 0.000 0.000 0.298 72 V C 0.130 176.242 176.094 0.031 0.000 1.028 72 V CA -0.388 61.938 62.300 0.043 0.000 0.860 72 V CB 2.070 33.915 31.823 0.037 0.000 0.991 72 V HN 1.000 nan 8.190 nan 0.000 0.427 73 T N 1.614 116.194 114.554 0.043 0.000 2.900 73 T HA 0.946 5.296 4.350 0.000 0.000 0.295 73 T C -0.514 174.223 174.700 0.062 0.000 1.044 73 T CA -0.444 61.685 62.100 0.048 0.000 0.995 73 T CB 2.281 71.183 68.868 0.058 0.000 1.072 73 T HN 1.194 nan 8.240 nan 0.000 0.473 74 A N 2.331 125.183 122.820 0.053 0.000 2.566 74 A HA 0.813 5.134 4.320 0.000 0.000 0.292 74 A C -0.503 177.113 177.584 0.054 0.000 1.112 74 A CA -1.151 50.921 52.037 0.058 0.000 0.707 74 A CB 1.233 20.251 19.000 0.031 0.000 1.302 74 A HN 1.080 nan 8.150 nan 0.000 0.409 75 N N 0.254 118.988 118.700 0.057 0.000 2.424 75 N HA 0.120 4.860 4.740 0.000 0.000 0.257 75 N C -0.250 175.278 175.510 0.031 0.000 1.250 75 N CA -0.223 52.854 53.050 0.045 0.000 0.946 75 N CB 0.340 38.855 38.487 0.046 0.000 1.175 75 N HN 0.477 nan 8.380 nan 0.000 0.477 76 D N 0.192 120.606 120.400 0.025 0.000 2.218 76 D HA -0.134 4.506 4.640 0.000 0.000 0.204 76 D C 0.783 177.092 176.300 0.016 0.000 0.976 76 D CA 1.285 55.296 54.000 0.018 0.000 0.853 76 D CB 0.002 40.812 40.800 0.016 0.000 0.939 76 D HN 0.681 nan 8.370 nan 0.000 0.481 77 E N -0.177 120.033 120.200 0.018 0.000 2.347 77 E HA 0.136 4.487 4.350 0.000 0.000 0.196 77 E C 1.439 178.048 176.600 0.015 0.000 1.008 77 E CA 0.642 57.051 56.400 0.016 0.000 0.852 77 E CB -0.151 29.559 29.700 0.017 0.000 0.783 77 E HN 0.242 nan 8.360 nan 0.000 0.505 78 G N 0.836 109.646 108.800 0.017 0.000 2.221 78 G HA2 -0.330 3.630 3.960 0.000 0.000 0.265 78 G HA3 -0.330 3.630 3.960 0.000 0.000 0.265 78 G C 0.898 175.807 174.900 0.015 0.000 1.041 78 G CA 0.922 46.029 45.100 0.013 0.000 0.807 78 G HN 0.433 nan 8.290 nan 0.000 0.502 79 T N -3.949 110.622 114.554 0.027 0.000 2.975 79 T HA 0.471 4.821 4.350 0.000 0.000 0.257 79 T C 0.778 175.512 174.700 0.056 0.000 1.003 79 T CA 0.038 62.158 62.100 0.033 0.000 0.932 79 T CB 0.795 69.680 68.868 0.029 0.000 1.087 79 T HN 0.303 nan 8.240 nan 0.000 0.512 80 R N 1.114 121.657 120.500 0.072 0.000 2.538 80 R HA 0.730 5.070 4.340 0.000 0.000 0.292 80 R C -1.742 174.645 176.300 0.145 0.000 1.008 80 R CA -0.486 55.686 56.100 0.119 0.000 0.896 80 R CB 2.402 32.767 30.300 0.107 0.000 1.187 80 R HN 0.133 nan 8.270 nan 0.000 0.440 81 V N 0.826 120.872 119.914 0.220 0.000 2.789 81 V HA 0.731 4.851 4.120 0.000 0.000 0.311 81 V C 0.303 176.604 176.094 0.345 0.000 1.073 81 V CA -0.989 61.438 62.300 0.212 0.000 0.921 81 V CB 2.411 34.280 31.823 0.076 0.000 1.009 81 V HN 0.870 nan 8.190 nan 0.000 0.426 82 G N 1.883 110.815 108.800 0.219 0.000 2.452 82 G HA2 0.798 4.758 3.960 0.000 0.000 0.324 82 G HA3 0.798 4.758 3.960 0.000 0.000 0.324 82 G C -0.858 174.055 174.900 0.021 0.000 1.214 82 G CA -0.334 44.764 45.100 -0.003 0.000 0.947 82 G HN 1.184 nan 8.290 nan 0.000 0.478 83 A N 1.670 124.486 122.820 -0.007 0.000 2.422 83 A HA 0.817 5.137 4.320 0.000 0.000 0.302 83 A C -0.673 176.905 177.584 -0.010 0.000 1.041 83 A CA -0.634 51.478 52.037 0.125 0.000 0.708 83 A CB 1.947 21.230 19.000 0.472 0.000 1.257 83 A HN 0.632 nan 8.150 nan 0.000 0.414 84 E N 0.604 120.778 120.200 -0.044 0.000 2.256 84 E HA 0.721 5.072 4.350 0.000 0.000 0.267 84 E C -1.625 174.907 176.600 -0.114 0.000 0.892 84 E CA -0.537 55.755 56.400 -0.180 0.000 0.775 84 E CB 1.708 31.330 29.700 -0.130 0.000 1.207 84 E HN 0.704 nan 8.360 nan 0.000 0.420 85 Y N -0.888 119.364 120.300 -0.080 0.000 2.705 85 Y HA 0.636 5.186 4.550 0.000 0.000 0.332 85 Y C -1.638 174.248 175.900 -0.023 0.000 1.221 85 Y CA -1.188 56.857 58.100 -0.092 0.000 1.059 85 Y CB 0.723 39.051 38.460 -0.220 0.000 1.298 85 Y HN 0.114 nan 8.280 nan 0.000 0.459 86 V N 2.205 122.282 119.914 0.271 0.000 2.444 86 V HA 0.543 4.663 4.120 0.000 0.000 0.294 86 V C -0.614 175.690 176.094 0.350 0.000 1.022 86 V CA -0.909 61.534 62.300 0.237 0.000 0.850 86 V CB 1.370 33.309 31.823 0.194 0.000 0.992 86 V HN 0.695 nan 8.190 nan 0.000 0.426 87 V N 4.771 124.862 119.914 0.294 0.000 2.465 87 V HA 0.397 4.518 4.120 0.000 0.000 0.279 87 V C -0.073 176.099 176.094 0.131 0.000 1.045 87 V CA -0.491 61.961 62.300 0.254 0.000 0.938 87 V CB 0.835 32.801 31.823 0.238 0.000 0.986 87 V HN 0.806 nan 8.190 nan 0.000 0.467 88 H N 3.204 122.295 119.070 0.035 0.000 2.511 88 H HA 0.661 5.217 4.556 0.000 0.000 0.328 88 H C 0.225 175.437 175.328 -0.193 0.000 1.044 88 H CA -0.197 55.812 56.048 -0.065 0.000 1.212 88 H CB 2.230 31.978 29.762 -0.023 0.000 1.428 88 H HN 0.857 nan 8.280 nan 0.000 0.483 89 G N 1.170 109.671 108.800 -0.498 0.000 2.672 89 G HA2 0.496 4.456 3.960 0.000 0.000 0.292 89 G HA3 0.496 4.456 3.960 0.000 0.000 0.292 89 G C -0.992 173.494 174.900 -0.691 0.000 1.375 89 G CA -0.697 43.957 45.100 -0.744 0.000 0.890 89 G HN 0.477 nan 8.290 nan 0.000 0.476 90 V N -1.801 118.010 119.914 -0.171 0.000 2.525 90 V HA 0.622 4.743 4.120 0.000 0.000 0.299 90 V C -1.366 174.935 176.094 0.345 0.000 1.034 90 V CA -1.293 61.075 62.300 0.113 0.000 0.863 90 V CB 1.378 33.281 31.823 0.133 0.000 0.999 90 V HN 0.755 nan 8.190 nan 0.000 0.423 91 Y N 6.746 127.272 120.300 0.375 0.000 2.535 91 Y HA 0.541 5.091 4.550 0.000 0.000 0.349 91 Y C 0.960 176.938 175.900 0.129 0.000 0.992 91 Y CA -0.923 57.379 58.100 0.336 0.000 1.248 91 Y CB 0.463 39.193 38.460 0.449 0.000 1.124 91 Y HN 1.019 nan 8.280 nan 0.000 0.520 92 H N 0.579 119.711 119.070 0.103 0.000 2.705 92 H HA 0.446 5.002 4.556 0.000 0.000 0.269 92 H C -0.558 174.684 175.328 -0.144 0.000 0.998 92 H CA -0.076 55.955 56.048 -0.029 0.000 1.193 92 H CB 0.255 30.032 29.762 0.025 0.000 1.485 92 H HN 0.310 nan 8.280 nan 0.000 0.521 93 T N 1.234 115.731 114.554 -0.095 0.000 2.993 93 T HA 0.330 4.680 4.350 0.000 0.000 0.312 93 T C -0.697 173.825 174.700 -0.297 0.000 1.115 93 T CA -0.747 61.280 62.100 -0.121 0.000 1.027 93 T CB 1.999 70.890 68.868 0.039 0.000 1.116 93 T HN 0.285 nan 8.240 nan 0.000 0.464 94 T N 2.644 117.054 114.554 -0.239 0.000 2.928 94 T HA 0.143 4.493 4.350 0.000 0.000 0.305 94 T C 0.634 175.320 174.700 -0.024 0.000 1.035 94 T CA -0.211 61.779 62.100 -0.183 0.000 1.145 94 T CB 0.963 69.769 68.868 -0.103 0.000 0.963 94 T HN 0.637 nan 8.240 nan 0.000 0.545 95 D N 1.216 121.703 120.400 0.146 0.000 2.736 95 D HA 0.153 4.793 4.640 0.000 0.000 0.251 95 D C -0.052 176.317 176.300 0.114 0.000 1.348 95 D CA -0.047 54.042 54.000 0.148 0.000 1.160 95 D CB 0.643 41.611 40.800 0.280 0.000 0.928 95 D HN 0.712 nan 8.370 nan 0.000 0.228 96 E N -0.784 119.500 120.200 0.140 0.000 2.759 96 E HA 0.436 4.786 4.350 0.000 0.000 0.318 96 E C -0.379 176.280 176.600 0.099 0.000 1.093 96 E CA -0.068 56.388 56.400 0.092 0.000 0.762 96 E CB 1.241 30.979 29.700 0.064 0.000 1.543 96 E HN 0.573 nan 8.360 nan 0.000 0.381 97 G N 2.305 111.166 108.800 0.101 0.000 2.187 97 G HA2 -0.315 3.645 3.960 0.000 0.000 0.261 97 G HA3 -0.315 3.645 3.960 0.000 0.000 0.261 97 G C 0.299 175.274 174.900 0.126 0.000 1.000 97 G CA 0.540 45.697 45.100 0.094 0.000 0.718 97 G HN 0.390 nan 8.290 nan 0.000 0.519 98 L N -0.094 121.242 121.223 0.188 0.000 2.431 98 L HA 0.480 4.820 4.340 0.000 0.000 0.260 98 L C -1.287 175.743 176.870 0.267 0.000 1.098 98 L CA -2.334 52.661 54.840 0.258 0.000 0.800 98 L CB 0.336 42.617 42.059 0.370 0.000 1.210 98 L HN -0.107 nan 8.230 nan 0.000 0.465 99 P HA 0.054 nan 4.420 nan 0.000 0.269 99 P C -0.709 176.749 177.300 0.263 0.000 1.211 99 P CA -0.047 63.177 63.100 0.208 0.000 0.781 99 P CB 0.073 31.858 31.700 0.142 0.000 0.877 100 D N 0.226 120.700 120.400 0.124 0.000 2.443 100 D HA 0.431 5.071 4.640 0.000 0.000 0.239 100 D C 0.276 176.539 176.300 -0.060 0.000 1.136 100 D CA 0.054 54.073 54.000 0.032 0.000 0.879 100 D CB 0.321 41.123 40.800 0.003 0.000 1.195 100 D HN 0.560 nan 8.370 nan 0.000 0.443 101 A N 0.482 123.104 122.820 -0.330 0.000 2.295 101 A HA 0.798 5.118 4.320 0.000 0.000 0.318 101 A C 0.944 178.360 177.584 -0.280 0.000 1.134 101 A CA 0.416 52.056 52.037 -0.662 0.000 0.827 101 A CB 0.718 18.879 19.000 -1.400 0.000 1.136 101 A HN 1.704 nan 8.150 nan 0.000 0.493 102 N N -0.609 117.989 118.700 -0.170 0.000 2.194 102 N HA 0.465 5.206 4.740 0.000 0.000 0.233 102 N C 0.892 176.403 175.510 0.001 0.000 1.392 102 N CA 0.799 53.812 53.050 -0.061 0.000 0.790 102 N CB 0.041 38.507 38.487 -0.035 0.000 1.291 102 N HN 2.441 nan 8.380 nan 0.000 0.518 103 G N 0.089 108.914 108.800 0.041 0.000 2.168 103 G HA2 -0.144 3.816 3.960 0.000 0.000 0.197 103 G HA3 -0.144 3.816 3.960 0.000 0.000 0.197 103 G C -0.044 174.927 174.900 0.119 0.000 0.997 103 G CA 0.105 45.261 45.100 0.093 0.000 0.658 103 G HN 0.771 nan 8.290 nan 0.000 0.513 104 Q N 1.634 121.523 119.800 0.148 0.000 2.361 104 Q HA 0.500 4.840 4.340 0.000 0.000 0.276 104 Q C 1.010 177.137 176.000 0.211 0.000 1.022 104 Q CA 0.973 56.872 55.803 0.159 0.000 0.898 104 Q CB 0.779 29.619 28.738 0.171 0.000 1.246 104 Q HN 0.555 nan 8.270 nan 0.000 0.410 105 T N -0.708 113.923 114.554 0.129 0.000 2.927 105 T HA 0.690 5.041 4.350 0.000 0.000 0.281 105 T C -0.783 173.998 174.700 0.135 0.000 0.998 105 T CA -0.759 61.382 62.100 0.068 0.000 1.019 105 T CB 0.542 69.420 68.868 0.017 0.000 1.061 105 T HN 0.531 nan 8.240 nan 0.000 0.518 106 Y N -1.896 118.422 120.300 0.031 0.000 2.571 106 Y HA 0.727 5.277 4.550 0.000 0.000 0.341 106 Y C -1.696 174.185 175.900 -0.032 0.000 1.076 106 Y CA -1.719 56.364 58.100 -0.029 0.000 1.029 106 Y CB 1.049 39.473 38.460 -0.060 0.000 1.308 106 Y HN 0.510 nan 8.280 nan 0.000 0.461 107 V N 3.752 123.706 119.914 0.066 0.000 2.482 107 V HA 0.583 4.703 4.120 0.000 0.000 0.295 107 V C -1.351 174.748 176.094 0.009 0.000 1.026 107 V CA -0.449 61.777 62.300 -0.123 0.000 0.856 107 V CB 1.476 33.118 31.823 -0.302 0.000 1.001 107 V HN 0.758 nan 8.190 nan 0.000 0.424 108 L N 8.185 129.448 121.223 0.066 0.000 2.470 108 L HA 0.769 5.109 4.340 0.000 0.000 0.268 108 L C -2.695 174.221 176.870 0.077 0.000 0.964 108 L CA -1.438 53.467 54.840 0.109 0.000 0.839 108 L CB 3.036 45.214 42.059 0.198 0.000 1.276 108 L HN 0.368 nan 8.230 nan 0.000 0.403 109 P HA 0.484 nan 4.420 nan 0.000 0.272 109 P C -0.703 176.555 177.300 -0.069 0.000 1.230 109 P CA -0.232 62.852 63.100 -0.028 0.000 0.788 109 P CB 0.929 32.606 31.700 -0.038 0.000 0.949 110 G N -0.659 107.910 108.800 -0.385 0.000 2.687 110 G HA2 0.717 4.677 3.960 0.000 0.000 0.291 110 G HA3 0.717 4.677 3.960 0.000 0.000 0.291 110 G C -1.346 172.998 174.900 -0.927 0.000 1.420 110 G CA -0.650 44.151 45.100 -0.499 0.000 0.796 110 G HN 0.691 nan 8.290 nan 0.000 0.485 111 G N -1.890 106.633 108.800 -0.461 0.000 2.660 111 G HA2 0.901 4.861 3.960 0.000 0.000 0.290 111 G HA3 0.901 4.861 3.960 0.000 0.000 0.290 111 G C -1.256 173.642 174.900 -0.004 0.000 1.432 111 G CA 0.363 45.270 45.100 -0.323 0.000 0.807 111 G HN 1.805 nan 8.290 nan 0.000 0.485 112 A N -0.570 122.207 122.820 -0.071 0.000 2.587 112 A HA 0.887 5.207 4.320 0.000 0.000 0.293 112 A C -1.878 175.407 177.584 -0.497 0.000 1.087 112 A CA -0.676 51.267 52.037 -0.156 0.000 0.692 112 A CB 1.299 20.260 19.000 -0.064 0.000 1.291 112 A HN 0.764 nan 8.150 nan 0.000 0.407 113 F N -0.083 119.743 119.950 -0.208 0.000 2.546 113 F HA 0.827 5.354 4.527 0.000 0.000 0.320 113 F C -0.660 174.898 175.800 -0.403 0.000 1.076 113 F CA -0.410 57.533 58.000 -0.094 0.000 0.928 113 F CB 2.080 41.099 39.000 0.031 0.000 1.189 113 F HN 0.444 nan 8.300 nan 0.000 0.465 114 F N 0.382 120.431 119.950 0.165 0.000 2.576 114 F HA 0.441 4.968 4.527 0.000 0.000 0.313 114 F C -0.627 175.198 175.800 0.042 0.000 1.078 114 F CA -1.120 56.902 58.000 0.036 0.000 0.921 114 F CB 1.541 40.499 39.000 -0.071 0.000 1.232 114 F HN 0.271 nan 8.300 nan 0.000 0.459 115 D N 1.487 121.995 120.400 0.180 0.000 2.163 115 D HA 0.583 5.223 4.640 0.000 0.000 0.248 115 D C -0.890 175.459 176.300 0.082 0.000 1.035 115 D CA -0.154 53.912 54.000 0.110 0.000 0.872 115 D CB 2.469 43.307 40.800 0.063 0.000 1.183 115 D HN 0.135 nan 8.370 nan 0.000 0.445 116 V N 2.406 122.349 119.914 0.048 0.000 2.531 116 V HA 0.502 4.622 4.120 0.000 0.000 0.301 116 V C -0.107 175.995 176.094 0.013 0.000 1.034 116 V CA -0.745 61.562 62.300 0.013 0.000 0.865 116 V CB 2.203 34.019 31.823 -0.011 0.000 0.995 116 V HN 0.403 nan 8.190 nan 0.000 0.424 117 R N 3.106 123.611 120.500 0.008 0.000 2.533 117 R HA 0.358 4.698 4.340 0.000 0.000 0.288 117 R C -1.043 175.261 176.300 0.007 0.000 1.039 117 R CA -0.459 55.646 56.100 0.009 0.000 0.909 117 R CB 1.401 31.707 30.300 0.011 0.000 1.195 117 R HN 0.797 nan 8.270 nan 0.000 0.438 118 D N 3.315 123.719 120.400 0.007 0.000 2.686 118 D HA -0.186 4.454 4.640 0.000 0.000 0.235 118 D C 0.670 176.975 176.300 0.009 0.000 1.160 118 D CA 1.979 55.983 54.000 0.007 0.000 0.645 118 D CB -0.984 39.820 40.800 0.007 0.000 1.039 118 D HN 1.080 nan 8.370 nan 0.000 0.423 119 G N -0.386 108.418 108.800 0.008 0.000 2.153 119 G HA2 -0.346 3.614 3.960 0.000 0.000 0.252 119 G HA3 -0.346 3.614 3.960 0.000 0.000 0.252 119 G C 0.158 175.073 174.900 0.025 0.000 0.994 119 G CA 0.821 45.929 45.100 0.013 0.000 0.698 119 G HN 0.541 nan 8.290 nan 0.000 0.521 120 Q N -1.105 118.703 119.800 0.014 0.000 2.413 120 Q HA 0.680 5.020 4.340 0.000 0.000 0.276 120 Q C -0.032 175.961 176.000 -0.012 0.000 1.099 120 Q CA -1.081 54.732 55.803 0.016 0.000 0.814 120 Q CB 2.042 30.788 28.738 0.013 0.000 1.379 120 Q HN 0.315 nan 8.270 nan 0.000 0.436 121 I N 1.490 122.040 120.570 -0.035 0.000 2.416 121 I HA 0.049 4.219 4.170 0.000 0.000 0.288 121 I C 1.086 177.188 176.117 -0.026 0.000 1.051 121 I CA 0.252 61.518 61.300 -0.057 0.000 1.375 121 I CB 0.982 38.886 38.000 -0.160 0.000 1.407 121 I HN 0.819 nan 8.210 nan 0.000 0.516 122 T N 2.810 117.368 114.554 0.007 0.000 3.044 122 T HA 0.261 4.611 4.350 0.000 0.000 0.260 122 T C 0.467 175.182 174.700 0.025 0.000 1.019 122 T CA -0.354 61.754 62.100 0.013 0.000 0.921 122 T CB 0.232 69.111 68.868 0.017 0.000 1.053 122 T HN 0.601 nan 8.240 nan 0.000 0.533 123 R N 0.304 120.824 120.500 0.033 0.000 2.561 123 R HA 0.596 4.936 4.340 0.000 0.000 0.266 123 R C -2.475 173.805 176.300 -0.033 0.000 1.091 123 R CA -0.569 55.543 56.100 0.019 0.000 0.927 123 R CB 2.241 32.549 30.300 0.013 0.000 1.240 123 R HN 0.095 nan 8.270 nan 0.000 0.449 124 V N 3.076 122.944 119.914 -0.076 0.000 2.447 124 V HA 0.402 4.522 4.120 0.000 0.000 0.292 124 V C -0.701 175.282 176.094 -0.186 0.000 1.021 124 V CA -0.600 61.528 62.300 -0.287 0.000 0.850 124 V CB 1.932 33.702 31.823 -0.088 0.000 1.005 124 V HN 0.799 nan 8.190 nan 0.000 0.426 125 T N 4.261 118.618 114.554 -0.329 0.000 2.809 125 T HA 0.371 4.721 4.350 0.000 0.000 0.296 125 T C -0.264 174.187 174.700 -0.414 0.000 1.015 125 T CA -0.334 61.583 62.100 -0.305 0.000 0.954 125 T CB 0.773 69.514 68.868 -0.211 0.000 0.950 125 T HN 0.602 nan 8.240 nan 0.000 0.450 126 N N 2.165 120.627 118.700 -0.396 0.000 2.443 126 N HA 0.555 5.295 4.740 0.000 0.000 0.295 126 N C -1.690 173.586 175.510 -0.389 0.000 1.076 126 N CA -0.419 52.489 53.050 -0.237 0.000 0.919 126 N CB 0.683 39.172 38.487 0.004 0.000 1.176 126 N HN 0.420 nan 8.380 nan 0.000 0.487 127 Y N 1.649 122.000 120.300 0.085 0.000 2.524 127 Y HA 0.466 5.017 4.550 0.000 0.000 0.347 127 Y C -0.794 175.174 175.900 0.113 0.000 1.005 127 Y CA -0.713 57.392 58.100 0.007 0.000 1.025 127 Y CB 1.333 39.811 38.460 0.031 0.000 1.275 127 Y HN 0.525 nan 8.280 nan 0.000 0.460 128 Y N -1.066 119.322 120.300 0.147 0.000 2.741 128 Y HA 0.414 4.964 4.550 0.000 0.000 0.339 128 Y C -1.425 174.501 175.900 0.042 0.000 1.226 128 Y CA -1.581 56.553 58.100 0.056 0.000 1.072 128 Y CB 0.989 39.467 38.460 0.031 0.000 1.331 128 Y HN 0.489 nan 8.280 nan 0.000 0.453 129 N N 2.106 120.945 118.700 0.232 0.000 2.448 129 N HA 0.066 4.807 4.740 0.000 0.000 0.250 129 N C 0.274 175.918 175.510 0.223 0.000 1.136 129 N CA -0.130 53.001 53.050 0.135 0.000 0.953 129 N CB 1.107 39.660 38.487 0.110 0.000 1.251 129 N HN 0.905 nan 8.380 nan 0.000 0.502 130 L N 3.741 125.012 121.223 0.078 0.000 2.141 130 L HA -0.069 4.271 4.340 0.000 0.000 0.209 130 L C 1.870 178.857 176.870 0.194 0.000 1.094 130 L CA 1.627 56.553 54.840 0.143 0.000 0.763 130 L CB -0.197 41.826 42.059 -0.060 0.000 0.908 130 L HN 0.490 nan 8.230 nan 0.000 0.437 131 Q N -0.240 119.626 119.800 0.110 0.000 2.084 131 Q HA -0.244 4.096 4.340 0.000 0.000 0.202 131 Q C 2.160 178.218 176.000 0.096 0.000 0.978 131 Q CA 1.756 57.612 55.803 0.090 0.000 0.844 131 Q CB -0.325 28.441 28.738 0.047 0.000 0.898 131 Q HN 0.651 nan 8.270 nan 0.000 0.426 132 E N 0.012 120.278 120.200 0.110 0.000 2.072 132 E HA -0.176 4.174 4.350 0.000 0.000 0.191 132 E C 1.687 178.337 176.600 0.083 0.000 0.985 132 E CA 1.168 57.618 56.400 0.083 0.000 0.801 132 E CB -0.492 29.261 29.700 0.089 0.000 0.750 132 E HN 0.397 nan 8.360 nan 0.000 0.452 133 W N 0.697 121.985 121.300 -0.020 0.000 2.355 133 W HA -0.114 4.546 4.660 0.000 0.000 0.309 133 W C 1.861 178.306 176.519 -0.124 0.000 1.206 133 W CA 2.072 59.351 57.345 -0.111 0.000 1.284 133 W CB -0.288 29.073 29.460 -0.165 0.000 1.145 133 W HN 0.096 nan 8.180 nan 0.000 0.502 134 I N 0.706 121.334 120.570 0.097 0.000 2.226 134 I HA -0.333 3.837 4.170 0.000 0.000 0.245 134 I C 2.631 178.637 176.117 -0.185 0.000 1.100 134 I CA 1.532 62.785 61.300 -0.079 0.000 1.374 134 I CB -1.058 37.011 38.000 0.115 0.000 1.057 134 I HN 0.114 nan 8.210 nan 0.000 0.413 135 A N 0.077 122.838 122.820 -0.099 0.000 1.908 135 A HA -0.267 4.053 4.320 0.000 0.000 0.218 135 A C 2.262 179.763 177.584 -0.138 0.000 1.181 135 A CA 1.635 53.621 52.037 -0.085 0.000 0.627 135 A CB -0.599 18.379 19.000 -0.037 0.000 0.818 135 A HN 0.476 nan 8.150 nan 0.000 0.445 136 Q N -0.536 119.140 119.800 -0.207 0.000 2.046 136 Q HA -0.115 4.225 4.340 0.000 0.000 0.200 136 Q C 2.093 177.941 176.000 -0.253 0.000 0.975 136 Q CA 2.021 57.700 55.803 -0.207 0.000 0.836 136 Q CB -0.404 28.208 28.738 -0.210 0.000 0.896 136 Q HN 0.758 nan 8.270 nan 0.000 0.428 137 V N -2.152 117.468 119.914 -0.490 0.000 3.573 137 V HA 0.073 4.193 4.120 0.000 0.000 0.270 137 V C 0.783 176.782 176.094 -0.158 0.000 1.221 137 V CA 0.027 62.103 62.300 -0.373 0.000 1.163 137 V CB 0.193 31.587 31.823 -0.716 0.000 0.847 137 V HN -0.015 nan 8.190 nan 0.000 0.468 138 S N 0.000 115.609 115.700 -0.152 0.000 2.498 138 S HA 0.000 4.470 4.470 0.000 0.000 0.327 138 S CA 0.000 58.166 58.200 -0.058 0.000 1.107 138 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 138 S HN 0.000 nan 8.310 nan 0.000 0.517