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 3k51_1_A DATA FIRST_RESID 25 DATA SEQUENCE GDKPRAHLTV VRQTPTQHFK NQFPALHWEH ELGLAFTKNR MNYTNKFLLI DATA SEQUENCE PESGDYFIYS QVTFRGMXXX XXXXXXXXXX XXPDSITVVI TKVTDSYPEP DATA SEQUENCE TQLLMGTKSV SXXGSNWFQP IYLGAMFSLQ EGDKLMVNVS DISLVDYTKE DATA SEQUENCE DKTFFGAFLL 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 25 G HA2 0.000 nan 3.960 nan 0.000 0.244 25 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 25 G C 0.000 174.909 174.900 0.015 0.000 0.946 25 G CA 0.000 45.106 45.100 0.010 0.000 0.502 26 D N 2.295 122.709 120.400 0.023 0.000 2.477 26 D HA 0.489 5.129 4.640 -0.000 0.000 0.239 26 D C -0.343 175.987 176.300 0.050 0.000 1.102 26 D CA -0.058 53.963 54.000 0.034 0.000 0.901 26 D CB 1.183 42.004 40.800 0.035 0.000 1.026 26 D HN 0.191 nan 8.370 nan 0.000 0.515 27 K N 2.290 122.724 120.400 0.057 0.000 2.143 27 K HA 0.425 4.745 4.320 -0.000 0.000 0.272 27 K C -2.449 174.223 176.600 0.120 0.000 1.001 27 K CA -1.861 54.468 56.287 0.071 0.000 0.915 27 K CB 1.204 33.738 32.500 0.058 0.000 1.047 27 K HN 0.038 nan 8.250 nan 0.000 0.458 28 P HA 0.076 nan 4.420 nan 0.000 0.267 28 P C -1.025 176.431 177.300 0.260 0.000 1.209 28 P CA 0.197 63.420 63.100 0.205 0.000 0.763 28 P CB 0.577 32.439 31.700 0.270 0.000 0.816 29 R N 2.072 122.720 120.500 0.246 0.000 2.668 29 R HA 0.868 5.208 4.340 -0.000 0.000 0.272 29 R C -1.409 174.954 176.300 0.104 0.000 1.019 29 R CA -0.867 55.396 56.100 0.272 0.000 0.894 29 R CB 2.484 33.011 30.300 0.378 0.000 1.228 29 R HN 0.444 nan 8.270 nan 0.000 0.460 30 A N 1.173 123.931 122.820 -0.102 0.000 2.540 30 A HA 0.489 4.809 4.320 -0.000 0.000 0.297 30 A C -2.019 175.233 177.584 -0.553 0.000 1.056 30 A CA -0.574 51.188 52.037 -0.458 0.000 0.700 30 A CB 1.472 20.286 19.000 -0.310 0.000 1.280 30 A HN 0.820 nan 8.150 nan 0.000 0.398 31 H N 1.822 120.317 119.070 -0.959 0.000 2.727 31 H HA 0.722 5.278 4.556 -0.000 0.000 0.330 31 H C -1.374 173.712 175.328 -0.404 0.000 0.986 31 H CA -0.417 55.311 56.048 -0.534 0.000 1.251 31 H CB 0.783 30.358 29.762 -0.311 0.000 1.493 31 H HN 0.588 nan 8.280 nan 0.000 0.515 32 L N 4.402 125.154 121.223 -0.785 0.000 2.334 32 L HA 0.575 4.915 4.340 -0.000 0.000 0.273 32 L C 0.072 176.727 176.870 -0.358 0.000 1.013 32 L CA -0.946 53.567 54.840 -0.544 0.000 0.816 32 L CB 2.045 43.686 42.059 -0.696 0.000 1.278 32 L HN 0.733 nan 8.230 nan 0.000 0.431 33 T N -1.397 113.195 114.554 0.063 0.000 2.924 33 T HA 0.483 4.833 4.350 -0.000 0.000 0.291 33 T C -0.351 174.664 174.700 0.526 0.000 1.045 33 T CA -0.721 61.569 62.100 0.316 0.000 1.015 33 T CB 2.176 71.176 68.868 0.220 0.000 1.103 33 T HN 0.278 nan 8.240 nan 0.000 0.496 34 V N 2.418 122.595 119.914 0.438 0.000 2.740 34 V HA 0.506 4.625 4.120 -0.000 0.000 0.303 34 V C 0.377 176.519 176.094 0.081 0.000 1.054 34 V CA 0.321 62.700 62.300 0.131 0.000 1.106 34 V CB 0.506 32.361 31.823 0.053 0.000 0.957 34 V HN 0.983 nan 8.190 nan 0.000 0.486 35 V N 4.683 124.577 119.914 -0.032 0.000 3.181 35 V HA 0.648 4.767 4.120 -0.000 0.000 0.314 35 V C 0.194 176.215 176.094 -0.122 0.000 1.173 35 V CA -1.329 60.958 62.300 -0.022 0.000 1.052 35 V CB 1.456 33.270 31.823 -0.014 0.000 1.123 35 V HN 0.895 nan 8.190 nan 0.000 0.454 36 R N 1.480 121.857 120.500 -0.206 0.000 2.458 36 R HA 0.179 4.518 4.340 -0.000 0.000 0.303 36 R C -0.379 175.674 176.300 -0.411 0.000 1.013 36 R CA -0.203 55.591 56.100 -0.510 0.000 1.026 36 R CB 0.325 30.332 30.300 -0.489 0.000 0.948 36 R HN 0.779 nan 8.270 nan 0.000 0.417 37 Q N 2.250 121.782 119.800 -0.447 0.000 2.293 37 Q HA 0.111 4.451 4.340 -0.000 0.000 0.251 37 Q C -0.085 175.721 176.000 -0.323 0.000 0.930 37 Q CA -0.083 55.514 55.803 -0.342 0.000 0.893 37 Q CB 1.569 30.151 28.738 -0.261 0.000 1.215 37 Q HN 0.676 nan 8.270 nan 0.000 0.425 38 T N -0.617 113.741 114.554 -0.327 0.000 2.856 38 T HA 0.489 4.839 4.350 -0.000 0.000 0.292 38 T C -2.179 172.414 174.700 -0.179 0.000 0.980 38 T CA -1.668 60.281 62.100 -0.251 0.000 1.091 38 T CB 0.360 69.069 68.868 -0.265 0.000 0.936 38 T HN 0.204 nan 8.240 nan 0.000 0.503 39 P HA 0.180 nan 4.420 nan 0.000 0.268 39 P C 0.099 177.356 177.300 -0.072 0.000 1.204 39 P CA -0.184 62.861 63.100 -0.091 0.000 0.768 39 P CB 0.296 31.953 31.700 -0.072 0.000 0.842 40 T N 1.185 115.709 114.554 -0.051 0.000 2.814 40 T HA 0.310 4.660 4.350 -0.000 0.000 0.297 40 T C 1.500 176.187 174.700 -0.023 0.000 0.956 40 T CA 0.370 62.451 62.100 -0.031 0.000 1.123 40 T CB 0.477 69.337 68.868 -0.014 0.000 0.902 40 T HN 0.437 nan 8.240 nan 0.000 0.528 41 Q N 2.559 122.347 119.800 -0.020 0.000 2.084 41 Q HA 0.123 4.463 4.340 -0.000 0.000 0.202 41 Q C 1.388 177.383 176.000 -0.008 0.000 0.978 41 Q CA 2.426 58.219 55.803 -0.016 0.000 0.844 41 Q CB -1.391 27.337 28.738 -0.016 0.000 0.898 41 Q HN 1.242 nan 8.270 nan 0.000 0.426 42 H N -4.311 114.757 119.070 -0.003 0.000 2.865 42 H HA 0.728 5.284 4.556 -0.000 0.000 0.372 42 H C -0.905 174.428 175.328 0.009 0.000 1.173 42 H CA -0.849 55.200 56.048 0.002 0.000 1.147 42 H CB 0.949 30.712 29.762 0.001 0.000 1.805 42 H HN 0.981 nan 8.280 nan 0.000 0.553 43 F N 0.570 120.528 119.950 0.012 0.000 2.411 43 F HA 0.712 5.239 4.527 -0.000 0.000 0.352 43 F C 0.719 176.531 175.800 0.021 0.000 1.123 43 F CA -0.256 57.758 58.000 0.022 0.000 1.044 43 F CB 0.145 39.161 39.000 0.026 0.000 1.135 43 F HN 1.180 nan 8.300 nan 0.000 0.461 44 K N 1.140 121.555 120.400 0.025 0.000 2.374 44 K HA 0.430 4.750 4.320 -0.000 0.000 0.196 44 K C 1.067 177.678 176.600 0.019 0.000 1.023 44 K CA 1.482 57.779 56.287 0.016 0.000 1.103 44 K CB -1.393 31.115 32.500 0.012 0.000 0.848 44 K HN 2.599 nan 8.250 nan 0.000 0.528 45 N N -2.852 115.872 118.700 0.040 0.000 2.980 45 N HA -0.119 4.621 4.740 -0.000 0.000 0.219 45 N C 0.887 176.441 175.510 0.075 0.000 0.883 45 N CA 2.113 55.196 53.050 0.054 0.000 1.018 45 N CB -2.284 36.217 38.487 0.023 0.000 1.041 45 N HN 1.610 nan 8.380 nan 0.000 0.592 46 Q N -0.457 119.381 119.800 0.062 0.000 2.394 46 Q HA 0.678 5.018 4.340 -0.000 0.000 0.248 46 Q C 0.054 176.197 176.000 0.239 0.000 0.992 46 Q CA -0.112 55.728 55.803 0.061 0.000 0.888 46 Q CB 0.053 28.809 28.738 0.030 0.000 1.257 46 Q HN 0.911 nan 8.270 nan 0.000 0.462 47 F N 3.096 123.043 119.950 -0.005 0.000 2.472 47 F HA 0.299 4.826 4.527 -0.000 0.000 0.364 47 F C -1.651 174.139 175.800 -0.016 0.000 1.090 47 F CA -2.567 55.431 58.000 -0.004 0.000 1.188 47 F CB 1.144 40.142 39.000 -0.002 0.000 1.105 47 F HN 0.428 nan 8.300 nan 0.000 0.536 48 P HA 0.230 nan 4.420 nan 0.000 0.271 48 P C -0.878 176.423 177.300 0.001 0.000 1.218 48 P CA -0.362 62.765 63.100 0.045 0.000 0.780 48 P CB 1.016 32.724 31.700 0.013 0.000 0.901 49 A N 3.878 126.670 122.820 -0.046 0.000 2.327 49 A HA 0.440 4.760 4.320 -0.000 0.000 0.283 49 A C 0.376 177.875 177.584 -0.142 0.000 1.127 49 A CA -0.714 51.257 52.037 -0.112 0.000 0.810 49 A CB -0.096 18.779 19.000 -0.209 0.000 1.066 49 A HN 0.541 nan 8.150 nan 0.000 0.492 50 L N 1.873 122.978 121.223 -0.197 0.000 2.417 50 L HA 0.251 4.591 4.340 -0.000 0.000 0.268 50 L C 0.019 176.606 176.870 -0.473 0.000 1.158 50 L CA -0.323 54.281 54.840 -0.393 0.000 0.819 50 L CB 0.387 42.008 42.059 -0.731 0.000 1.112 50 L HN 0.758 nan 8.230 nan 0.000 0.458 51 H N -0.058 118.684 119.070 -0.546 0.000 2.483 51 H HA 0.456 5.012 4.556 -0.000 0.000 0.338 51 H C -1.190 173.804 175.328 -0.556 0.000 1.152 51 H CA -0.166 55.691 56.048 -0.320 0.000 1.264 51 H CB 1.031 30.701 29.762 -0.153 0.000 1.510 51 H HN 0.368 nan 8.280 nan 0.000 0.530 52 W N 0.153 121.525 121.300 0.120 0.000 3.033 52 W HA 0.314 4.973 4.660 -0.000 0.000 0.336 52 W C -0.351 176.086 176.519 -0.137 0.000 1.173 52 W CA -0.896 56.380 57.345 -0.114 0.000 1.185 52 W CB 1.221 30.481 29.460 -0.334 0.000 1.425 52 W HN 0.457 nan 8.180 nan 0.000 0.536 53 E N 1.630 121.945 120.200 0.190 0.000 2.331 53 E HA 0.110 4.460 4.350 -0.000 0.000 0.272 53 E C 0.572 177.217 176.600 0.074 0.000 1.036 53 E CA 0.175 56.666 56.400 0.151 0.000 0.864 53 E CB 0.534 30.311 29.700 0.129 0.000 1.035 53 E HN 0.515 nan 8.360 nan 0.000 0.408 54 H N 3.046 122.085 119.070 -0.051 0.000 3.233 54 H HA 0.268 4.823 4.556 -0.000 0.000 0.263 54 H C 0.044 175.393 175.328 0.034 0.000 1.168 54 H CA 0.627 56.627 56.048 -0.080 0.000 1.159 54 H CB 0.362 30.096 29.762 -0.048 0.000 1.593 54 H HN 0.697 nan 8.280 nan 0.000 0.580 55 E N 0.791 120.843 120.200 -0.247 0.000 2.646 55 E HA 0.200 4.550 4.350 -0.000 0.000 0.207 55 E C -0.403 176.176 176.600 -0.035 0.000 0.922 55 E CA -0.227 56.076 56.400 -0.161 0.000 1.482 55 E CB 0.428 29.939 29.700 -0.314 0.000 1.509 55 E HN 0.107 nan 8.360 nan 0.000 0.831 56 L N 1.465 122.679 121.223 -0.015 0.000 2.334 56 L HA 0.594 4.934 4.340 -0.000 0.000 0.275 56 L C 1.137 178.046 176.870 0.065 0.000 1.036 56 L CA 0.128 54.984 54.840 0.026 0.000 0.807 56 L CB 1.411 43.484 42.059 0.023 0.000 1.231 56 L HN 0.409 nan 8.230 nan 0.000 0.438 57 G N 1.772 110.611 108.800 0.065 0.000 2.565 57 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.295 57 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.295 57 G C 0.453 175.420 174.900 0.110 0.000 1.165 57 G CA 0.340 45.487 45.100 0.079 0.000 0.977 57 G HN 0.545 nan 8.290 nan 0.000 0.546 58 L N 2.062 123.374 121.223 0.147 0.000 2.591 58 L HA 0.505 4.845 4.340 -0.000 0.000 0.228 58 L C 1.819 178.895 176.870 0.343 0.000 1.133 58 L CA 0.544 55.508 54.840 0.207 0.000 0.880 58 L CB -0.397 41.774 42.059 0.187 0.000 1.033 58 L HN 0.743 nan 8.230 nan 0.000 0.450 59 A N 0.999 123.969 122.820 0.249 0.000 2.331 59 A HA 0.600 4.919 4.320 -0.000 0.000 0.283 59 A C -0.589 177.139 177.584 0.239 0.000 1.142 59 A CA -0.166 51.981 52.037 0.183 0.000 0.812 59 A CB 0.182 19.224 19.000 0.070 0.000 1.074 59 A HN 0.255 nan 8.150 nan 0.000 0.497 60 F N -0.258 119.736 119.950 0.073 0.000 2.693 60 F HA 0.765 5.292 4.527 -0.000 0.000 0.309 60 F C -0.505 175.336 175.800 0.068 0.000 1.129 60 F CA -0.280 57.751 58.000 0.053 0.000 0.948 60 F CB 1.338 40.369 39.000 0.051 0.000 1.315 60 F HN 0.711 nan 8.300 nan 0.000 0.447 61 T N 0.043 114.730 114.554 0.222 0.000 2.909 61 T HA 0.784 5.134 4.350 -0.000 0.000 0.299 61 T C -1.479 173.400 174.700 0.298 0.000 1.073 61 T CA -0.716 61.481 62.100 0.161 0.000 0.999 61 T CB 2.258 71.206 68.868 0.134 0.000 1.098 61 T HN 1.253 nan 8.240 nan 0.000 0.477 62 K N 1.083 121.647 120.400 0.272 0.000 2.555 62 K HA 0.481 4.801 4.320 -0.000 0.000 0.279 62 K C -0.791 175.910 176.600 0.168 0.000 0.986 62 K CA -0.990 55.430 56.287 0.222 0.000 0.880 62 K CB 0.968 33.612 32.500 0.240 0.000 1.474 62 K HN 0.773 nan 8.250 nan 0.000 0.433 63 N N 0.906 119.681 118.700 0.126 0.000 2.740 63 N HA -0.222 4.518 4.740 -0.000 0.000 0.248 63 N C -0.774 174.799 175.510 0.106 0.000 1.062 63 N CA 0.864 53.978 53.050 0.106 0.000 0.704 63 N CB -0.752 37.800 38.487 0.109 0.000 0.968 63 N HN 0.841 nan 8.380 nan 0.000 0.547 64 R N -3.874 116.685 120.500 0.098 0.000 3.728 64 R HA -0.194 4.146 4.340 -0.000 0.000 0.478 64 R C -0.164 176.187 176.300 0.086 0.000 0.932 64 R CA 1.340 57.490 56.100 0.085 0.000 1.317 64 R CB -1.020 29.325 30.300 0.075 0.000 1.987 64 R HN 0.415 nan 8.270 nan 0.000 0.509 65 M N 2.293 121.955 119.600 0.103 0.000 2.292 65 M HA 0.184 4.663 4.480 -0.000 0.000 0.342 65 M C -0.730 175.619 176.300 0.081 0.000 1.538 65 M CA 0.341 55.692 55.300 0.085 0.000 1.163 65 M CB 0.399 33.054 32.600 0.091 0.000 1.823 65 M HN 0.012 nan 8.290 nan 0.000 0.462 66 N N 4.404 123.141 118.700 0.061 0.000 2.399 66 N HA 0.243 4.983 4.740 -0.000 0.000 0.295 66 N C -1.799 173.760 175.510 0.082 0.000 1.048 66 N CA -0.286 52.806 53.050 0.071 0.000 0.886 66 N CB 1.194 39.702 38.487 0.034 0.000 1.185 66 N HN 0.642 nan 8.380 nan 0.000 0.487 67 Y N 1.031 121.313 120.300 -0.031 0.000 2.328 67 Y HA 0.429 4.978 4.550 -0.000 0.000 0.337 67 Y C -0.883 174.946 175.900 -0.118 0.000 0.966 67 Y CA -0.365 57.695 58.100 -0.068 0.000 1.136 67 Y CB 1.023 39.424 38.460 -0.098 0.000 1.170 67 Y HN 0.336 nan 8.280 nan 0.000 0.470 68 T N 6.069 120.170 114.554 -0.756 0.000 2.965 68 T HA 0.172 4.522 4.350 -0.000 0.000 0.306 68 T C -0.692 173.611 174.700 -0.661 0.000 0.991 68 T CA -0.867 60.849 62.100 -0.641 0.000 1.001 68 T CB 0.523 69.249 68.868 -0.237 0.000 0.984 68 T HN 0.713 nan 8.240 nan 0.000 0.446 69 N N 3.212 121.496 118.700 -0.692 0.000 2.688 69 N HA -0.246 4.494 4.740 -0.000 0.000 0.258 69 N C 0.475 175.682 175.510 -0.504 0.000 1.016 69 N CA 1.361 54.169 53.050 -0.403 0.000 0.747 69 N CB -0.972 37.405 38.487 -0.184 0.000 0.895 69 N HN 0.928 nan 8.380 nan 0.000 0.543 70 K N -2.985 117.163 120.400 -0.419 0.000 3.606 70 K HA -0.206 4.114 4.320 -0.000 0.000 0.255 70 K C -0.475 176.046 176.600 -0.131 0.000 1.053 70 K CA 1.304 57.449 56.287 -0.236 0.000 1.054 70 K CB -1.453 30.627 32.500 -0.700 0.000 1.288 70 K HN 0.313 nan 8.250 nan 0.000 0.553 71 F N 1.325 121.238 119.950 -0.063 0.000 2.443 71 F HA 0.404 4.931 4.527 0.000 0.000 0.335 71 F C 0.306 176.158 175.800 0.087 0.000 1.104 71 F CA -1.350 56.660 58.000 0.018 0.000 1.013 71 F CB 1.124 40.072 39.000 -0.088 0.000 1.136 71 F HN -0.186 nan 8.300 nan 0.000 0.470 72 L N 4.313 125.767 121.223 0.385 0.000 2.290 72 L HA 0.369 4.708 4.340 -0.000 0.000 0.284 72 L C -0.703 176.206 176.870 0.064 0.000 1.078 72 L CA -0.251 54.686 54.840 0.162 0.000 0.815 72 L CB 0.895 42.923 42.059 -0.051 0.000 1.162 72 L HN 0.522 nan 8.230 nan 0.000 0.435 73 L N 5.437 126.664 121.223 0.007 0.000 2.265 73 L HA 0.422 4.762 4.340 -0.000 0.000 0.289 73 L C -0.484 176.343 176.870 -0.071 0.000 1.033 73 L CA -0.547 54.261 54.840 -0.052 0.000 0.814 73 L CB 0.965 42.995 42.059 -0.049 0.000 1.203 73 L HN 0.400 nan 8.230 nan 0.000 0.423 74 I N 7.469 127.966 120.570 -0.121 0.000 2.452 74 I HA 0.163 4.333 4.170 -0.000 0.000 0.287 74 I C -1.459 174.632 176.117 -0.042 0.000 1.079 74 I CA -1.861 59.352 61.300 -0.145 0.000 1.387 74 I CB 0.878 38.719 38.000 -0.265 0.000 1.404 74 I HN 0.470 nan 8.210 nan 0.000 0.522 75 P HA 0.104 nan 4.420 nan 0.000 0.259 75 P C 0.122 177.471 177.300 0.081 0.000 1.233 75 P CA 0.466 63.598 63.100 0.053 0.000 0.827 75 P CB 1.245 32.989 31.700 0.072 0.000 1.154 76 E N -0.404 119.878 120.200 0.137 0.000 2.335 76 E HA 0.346 4.696 4.350 -0.000 0.000 0.280 76 E C -1.057 175.671 176.600 0.214 0.000 0.918 76 E CA -0.540 55.952 56.400 0.152 0.000 0.765 76 E CB 1.679 31.468 29.700 0.150 0.000 1.218 76 E HN -0.281 nan 8.360 nan 0.000 0.425 77 S N 1.477 117.263 115.700 0.143 0.000 2.549 77 S HA 0.685 5.155 4.470 -0.000 0.000 0.279 77 S C 0.092 174.789 174.600 0.162 0.000 1.321 77 S CA 0.544 58.835 58.200 0.152 0.000 1.054 77 S CB 1.172 64.424 63.200 0.086 0.000 0.899 77 S HN 0.728 nan 8.310 nan 0.000 0.497 78 G N 2.238 111.166 108.800 0.214 0.000 2.324 78 G HA2 0.268 4.228 3.960 -0.000 0.000 0.293 78 G HA3 0.268 4.228 3.960 -0.000 0.000 0.293 78 G C -2.395 172.602 174.900 0.162 0.000 1.297 78 G CA -0.934 44.231 45.100 0.109 0.000 0.853 78 G HN 0.503 nan 8.290 nan 0.000 0.535 79 D N 0.389 120.806 120.400 0.030 0.000 2.249 79 D HA 0.537 5.177 4.640 -0.000 0.000 0.246 79 D C -0.872 175.405 176.300 -0.038 0.000 1.114 79 D CA 0.564 54.609 54.000 0.076 0.000 0.854 79 D CB 1.226 42.050 40.800 0.040 0.000 1.132 79 D HN 0.274 nan 8.370 nan 0.000 0.461 80 Y N 0.663 120.995 120.300 0.054 0.000 2.429 80 Y HA 0.343 4.893 4.550 -0.000 0.000 0.342 80 Y C -0.205 175.682 175.900 -0.021 0.000 1.004 80 Y CA -1.256 56.849 58.100 0.009 0.000 1.075 80 Y CB 1.688 40.151 38.460 0.006 0.000 1.214 80 Y HN 0.238 nan 8.280 nan 0.000 0.455 81 F N 5.728 125.523 119.950 -0.258 0.000 2.411 81 F HA 0.563 5.090 4.527 -0.000 0.000 0.350 81 F C -0.291 175.377 175.800 -0.220 0.000 1.114 81 F CA -1.088 56.714 58.000 -0.331 0.000 1.135 81 F CB 0.348 38.943 39.000 -0.676 0.000 1.120 81 F HN 0.341 nan 8.300 nan 0.000 0.495 82 I N 5.568 125.857 120.570 -0.467 0.000 2.569 82 I HA 0.657 4.827 4.170 -0.000 0.000 0.296 82 I C -1.885 174.075 176.117 -0.262 0.000 1.028 82 I CA -0.914 60.236 61.300 -0.249 0.000 1.082 82 I CB 2.138 40.096 38.000 -0.070 0.000 1.264 82 I HN 0.659 nan 8.210 nan 0.000 0.429 83 Y N 2.441 122.698 120.300 -0.071 0.000 2.588 83 Y HA 0.851 5.400 4.550 -0.001 0.000 0.343 83 Y C -0.849 175.093 175.900 0.070 0.000 1.065 83 Y CA -1.177 56.891 58.100 -0.053 0.000 1.038 83 Y CB 1.534 40.108 38.460 0.191 0.000 1.297 83 Y HN 0.756 nan 8.280 nan 0.000 0.467 84 S N 1.319 117.016 115.700 -0.005 0.000 2.535 84 S HA 0.380 4.850 4.470 -0.000 0.000 0.272 84 S C -2.100 172.343 174.600 -0.262 0.000 1.149 84 S CA -0.667 57.499 58.200 -0.055 0.000 0.888 84 S CB 1.807 64.925 63.200 -0.136 0.000 1.110 84 S HN 0.979 nan 8.310 nan 0.000 0.463 85 Q N 3.139 122.645 119.800 -0.489 0.000 2.340 85 Q HA 0.744 5.084 4.340 -0.000 0.000 0.268 85 Q C -1.861 173.939 176.000 -0.332 0.000 1.031 85 Q CA -0.708 54.849 55.803 -0.410 0.000 0.804 85 Q CB 1.845 30.282 28.738 -0.502 0.000 1.286 85 Q HN 0.549 nan 8.270 nan 0.000 0.448 86 V N 3.371 123.196 119.914 -0.149 0.000 2.407 86 V HA 0.340 4.460 4.120 -0.000 0.000 0.291 86 V C -0.398 175.548 176.094 -0.246 0.000 1.018 86 V CA -0.647 61.503 62.300 -0.250 0.000 0.842 86 V CB 1.798 33.393 31.823 -0.379 0.000 0.996 86 V HN 0.864 nan 8.190 nan 0.000 0.426 87 T N 6.185 120.611 114.554 -0.213 0.000 2.749 87 T HA 0.536 4.885 4.350 -0.000 0.000 0.295 87 T C -0.412 174.168 174.700 -0.200 0.000 0.936 87 T CA 0.238 62.300 62.100 -0.064 0.000 1.060 87 T CB -0.005 68.872 68.868 0.014 0.000 0.904 87 T HN 0.291 nan 8.240 nan 0.000 0.500 88 F N 2.556 122.588 119.950 0.137 0.000 2.422 88 F HA 0.590 5.117 4.527 0.000 0.000 0.333 88 F C 0.822 176.650 175.800 0.048 0.000 1.095 88 F CA -0.958 57.117 58.000 0.126 0.000 1.038 88 F CB 1.287 40.455 39.000 0.280 0.000 1.156 88 F HN 0.276 nan 8.300 nan 0.000 0.483 89 R N 1.298 121.765 120.500 -0.054 0.000 2.574 89 R HA 0.716 5.056 4.340 -0.000 0.000 0.288 89 R C -1.221 174.631 176.300 -0.746 0.000 1.004 89 R CA -0.723 55.157 56.100 -0.367 0.000 0.895 89 R CB 1.903 32.084 30.300 -0.198 0.000 1.191 89 R HN 0.878 nan 8.270 nan 0.000 0.444 90 G N 4.066 112.030 108.800 -1.394 0.000 2.626 90 G HA2 0.474 4.433 3.960 -0.000 0.000 0.304 90 G HA3 0.474 4.433 3.960 -0.000 0.000 0.304 90 G C -1.197 173.318 174.900 -0.641 0.000 1.385 90 G CA -0.587 43.856 45.100 -1.095 0.000 0.957 90 G HN 0.562 nan 8.290 nan 0.000 0.504 108 D N -0.561 119.816 120.400 -0.038 0.000 2.305 108 D HA 0.136 4.776 4.640 -0.000 0.000 0.206 108 D C 0.414 176.652 176.300 -0.104 0.000 0.974 108 D CA 1.221 55.182 54.000 -0.066 0.000 0.871 108 D CB 0.408 41.184 40.800 -0.041 0.000 0.947 108 D HN 0.473 nan 8.370 nan 0.000 0.516 109 S N -0.289 115.347 115.700 -0.106 0.000 2.550 109 S HA 0.586 5.056 4.470 -0.000 0.000 0.270 109 S C -0.603 173.876 174.600 -0.201 0.000 1.145 109 S CA -1.073 57.038 58.200 -0.149 0.000 0.852 109 S CB 1.585 64.728 63.200 -0.095 0.000 1.119 109 S HN 0.116 nan 8.310 nan 0.000 0.465 110 I N -0.528 119.854 120.570 -0.313 0.000 2.493 110 I HA 0.851 5.021 4.170 -0.000 0.000 0.298 110 I C -0.967 174.879 176.117 -0.451 0.000 0.998 110 I CA -0.566 60.408 61.300 -0.544 0.000 1.137 110 I CB 2.120 39.517 38.000 -1.004 0.000 1.310 110 I HN 0.598 nan 8.210 nan 0.000 0.445 111 T N 4.528 118.834 114.554 -0.413 0.000 2.971 111 T HA 0.507 4.856 4.350 -0.000 0.000 0.304 111 T C -0.653 174.039 174.700 -0.014 0.000 1.038 111 T CA -0.433 61.577 62.100 -0.149 0.000 1.007 111 T CB 2.169 71.027 68.868 -0.016 0.000 1.055 111 T HN 0.447 nan 8.240 nan 0.000 0.451 112 V N 3.575 123.551 119.914 0.104 0.000 2.495 112 V HA 0.704 4.824 4.120 -0.000 0.000 0.298 112 V C -0.383 175.770 176.094 0.098 0.000 1.031 112 V CA -0.705 61.677 62.300 0.137 0.000 0.871 112 V CB 1.775 33.694 31.823 0.161 0.000 0.988 112 V HN 0.727 nan 8.190 nan 0.000 0.432 113 V N 5.522 125.492 119.914 0.092 0.000 2.656 113 V HA 0.549 4.669 4.120 -0.000 0.000 0.307 113 V C -0.358 175.718 176.094 -0.030 0.000 1.051 113 V CA -0.572 61.764 62.300 0.059 0.000 0.893 113 V CB 2.186 34.083 31.823 0.122 0.000 0.999 113 V HN 0.680 nan 8.190 nan 0.000 0.426 114 I N 3.047 123.569 120.570 -0.081 0.000 2.339 114 I HA 0.494 4.663 4.170 -0.000 0.000 0.290 114 I C -0.036 175.995 176.117 -0.143 0.000 0.994 114 I CA 0.017 61.225 61.300 -0.153 0.000 1.191 114 I CB 1.808 39.701 38.000 -0.179 0.000 1.343 114 I HN 0.589 nan 8.210 nan 0.000 0.458 115 T N 5.834 120.322 114.554 -0.109 0.000 2.841 115 T HA 0.307 4.656 4.350 -0.000 0.000 0.283 115 T C -0.449 174.223 174.700 -0.046 0.000 1.000 115 T CA -0.777 61.282 62.100 -0.068 0.000 0.977 115 T CB 1.946 70.808 68.868 -0.010 0.000 0.979 115 T HN 0.456 nan 8.240 nan 0.000 0.446 116 K N 2.967 123.322 120.400 -0.074 0.000 2.293 116 K HA 0.604 4.923 4.320 -0.000 0.000 0.267 116 K C -1.177 175.403 176.600 -0.034 0.000 1.010 116 K CA -0.547 55.699 56.287 -0.070 0.000 0.875 116 K CB 0.847 33.268 32.500 -0.133 0.000 1.106 116 K HN 0.338 nan 8.250 nan 0.000 0.450 117 V N 3.293 123.186 119.914 -0.035 0.000 2.427 117 V HA 0.363 4.483 4.120 -0.000 0.000 0.286 117 V C 0.061 176.085 176.094 -0.116 0.000 1.034 117 V CA -0.502 61.760 62.300 -0.063 0.000 0.893 117 V CB 1.605 33.369 31.823 -0.097 0.000 0.982 117 V HN 0.907 nan 8.190 nan 0.000 0.452 118 T N 1.341 115.855 114.554 -0.066 0.000 2.906 118 T HA 0.308 4.658 4.350 -0.000 0.000 0.295 118 T C 0.346 175.020 174.700 -0.044 0.000 1.075 118 T CA -0.577 61.485 62.100 -0.064 0.000 1.005 118 T CB 1.791 70.642 68.868 -0.028 0.000 1.136 118 T HN 0.675 nan 8.240 nan 0.000 0.498 119 D N 1.340 121.708 120.400 -0.054 0.000 2.277 119 D HA -0.023 4.617 4.640 -0.000 0.000 0.208 119 D C 2.021 178.317 176.300 -0.007 0.000 0.962 119 D CA 1.117 55.091 54.000 -0.043 0.000 0.865 119 D CB 0.055 40.823 40.800 -0.053 0.000 0.939 119 D HN 0.632 nan 8.370 nan 0.000 0.510 120 S N -1.003 114.711 115.700 0.022 0.000 2.607 120 S HA -0.066 4.404 4.470 -0.000 0.000 0.224 120 S C 0.263 174.954 174.600 0.151 0.000 0.969 120 S CA -0.112 58.123 58.200 0.058 0.000 0.927 120 S CB -0.100 63.129 63.200 0.048 0.000 0.772 120 S HN 0.238 nan 8.310 nan 0.000 0.533 121 Y N 0.268 120.546 120.300 -0.037 0.000 2.424 121 Y HA 0.409 4.959 4.550 -0.001 0.000 0.323 121 Y C -2.770 173.109 175.900 -0.034 0.000 1.174 121 Y CA -1.776 56.304 58.100 -0.032 0.000 1.060 121 Y CB 1.423 39.865 38.460 -0.030 0.000 1.314 121 Y HN -0.123 nan 8.280 nan 0.000 0.439 122 P HA -0.033 nan 4.420 nan 0.000 0.221 122 P C -0.587 176.627 177.300 -0.144 0.000 1.150 122 P CA 1.326 64.264 63.100 -0.270 0.000 0.800 122 P CB 0.426 31.922 31.700 -0.339 0.000 0.787 123 E N 0.582 120.724 120.200 -0.096 0.000 2.216 123 E HA 0.266 4.615 4.350 -0.000 0.000 0.279 123 E C -2.136 174.568 176.600 0.173 0.000 0.997 123 E CA -2.454 54.000 56.400 0.090 0.000 0.817 123 E CB 0.322 30.120 29.700 0.164 0.000 1.096 123 E HN 0.183 nan 8.360 nan 0.000 0.393 124 P HA 0.150 nan 4.420 nan 0.000 0.274 124 P C -0.451 176.865 177.300 0.028 0.000 1.256 124 P CA -0.361 62.770 63.100 0.051 0.000 0.795 124 P CB 0.653 32.374 31.700 0.034 0.000 1.038 125 T N 1.531 116.077 114.554 -0.014 0.000 2.797 125 T HA 0.279 4.628 4.350 -0.000 0.000 0.279 125 T C -0.309 174.345 174.700 -0.075 0.000 0.991 125 T CA -0.349 61.723 62.100 -0.047 0.000 0.979 125 T CB 0.705 69.529 68.868 -0.073 0.000 0.943 125 T HN 0.238 nan 8.240 nan 0.000 0.444 126 Q N 2.900 122.660 119.800 -0.067 0.000 2.361 126 Q HA 0.363 4.703 4.340 -0.000 0.000 0.250 126 Q C 0.866 176.800 176.000 -0.111 0.000 1.023 126 Q CA -0.098 55.659 55.803 -0.076 0.000 0.915 126 Q CB 0.506 29.218 28.738 -0.044 0.000 1.238 126 Q HN 0.612 nan 8.270 nan 0.000 0.451 127 L N 1.397 122.488 121.223 -0.220 0.000 2.127 127 L HA 0.148 4.487 4.340 -0.000 0.000 0.203 127 L C 0.257 177.052 176.870 -0.125 0.000 1.080 127 L CA 0.771 55.367 54.840 -0.405 0.000 0.768 127 L CB 0.092 41.535 42.059 -1.026 0.000 0.924 127 L HN 0.429 nan 8.230 nan 0.000 0.444 128 L N -0.124 121.049 121.223 -0.083 0.000 2.455 128 L HA 0.491 4.831 4.340 -0.000 0.000 0.264 128 L C -0.928 175.954 176.870 0.019 0.000 0.968 128 L CA -0.159 54.702 54.840 0.034 0.000 0.827 128 L CB 2.716 44.803 42.059 0.047 0.000 1.317 128 L HN 0.015 nan 8.230 nan 0.000 0.407 129 M N 2.181 121.809 119.600 0.047 0.000 2.204 129 M HA 0.627 5.107 4.480 -0.000 0.000 0.293 129 M C -0.810 175.527 176.300 0.060 0.000 0.994 129 M CA -0.365 54.968 55.300 0.054 0.000 0.925 129 M CB 1.972 34.605 32.600 0.056 0.000 1.577 129 M HN 0.641 nan 8.290 nan 0.000 0.439 130 G N 2.269 111.108 108.800 0.064 0.000 2.415 130 G HA2 0.529 4.489 3.960 -0.000 0.000 0.317 130 G HA3 0.529 4.489 3.960 -0.000 0.000 0.317 130 G C -1.148 173.780 174.900 0.048 0.000 1.152 130 G CA -0.250 44.890 45.100 0.067 0.000 0.956 130 G HN 0.611 nan 8.290 nan 0.000 0.458 131 T N 1.627 116.197 114.554 0.027 0.000 2.848 131 T HA 0.626 4.976 4.350 -0.000 0.000 0.285 131 T C -0.756 173.923 174.700 -0.035 0.000 0.995 131 T CA -0.663 61.432 62.100 -0.008 0.000 0.970 131 T CB 1.235 70.113 68.868 0.017 0.000 0.976 131 T HN 0.490 nan 8.240 nan 0.000 0.441 132 K N 2.739 123.085 120.400 -0.089 0.000 2.468 132 K HA 0.574 4.894 4.320 -0.000 0.000 0.252 132 K C -0.457 176.054 176.600 -0.148 0.000 0.932 132 K CA -0.709 55.516 56.287 -0.103 0.000 0.794 132 K CB 1.563 34.000 32.500 -0.104 0.000 1.241 132 K HN 0.709 nan 8.250 nan 0.000 0.428 133 S N 1.509 117.131 115.700 -0.130 0.000 2.545 133 S HA 0.357 4.827 4.470 -0.000 0.000 0.275 133 S C -0.155 174.315 174.600 -0.218 0.000 1.299 133 S CA -0.737 57.374 58.200 -0.148 0.000 1.048 133 S CB 1.200 64.338 63.200 -0.105 0.000 0.938 133 S HN 0.256 nan 8.310 nan 0.000 0.496 134 V N 3.077 122.830 119.914 -0.267 0.000 2.370 134 V HA 0.487 4.606 4.120 -0.000 0.000 0.283 134 V C 0.660 176.570 176.094 -0.306 0.000 1.023 134 V CA -0.604 61.450 62.300 -0.409 0.000 0.857 134 V CB 1.153 32.630 31.823 -0.577 0.000 0.985 134 V HN 1.020 nan 8.190 nan 0.000 0.443 139 S N 0.176 115.972 115.700 0.159 0.000 2.436 139 S HA 0.098 4.568 4.470 -0.000 0.000 0.228 139 S C 0.754 175.477 174.600 0.206 0.000 1.014 139 S CA 0.341 58.655 58.200 0.189 0.000 0.950 139 S CB -0.066 63.196 63.200 0.103 0.000 0.784 139 S HN 0.334 nan 8.310 nan 0.000 0.504 140 N N 2.519 121.318 118.700 0.165 0.000 2.444 140 N HA 0.358 5.098 4.740 -0.000 0.000 0.262 140 N C -0.932 174.679 175.510 0.168 0.000 0.974 140 N CA -0.420 52.684 53.050 0.090 0.000 0.933 140 N CB 1.053 39.582 38.487 0.070 0.000 1.137 140 N HN 0.524 nan 8.380 nan 0.000 0.498 141 W N 2.090 123.419 121.300 0.047 0.000 3.118 141 W HA 0.655 5.314 4.660 -0.001 0.000 0.328 141 W C -1.913 174.664 176.519 0.097 0.000 1.239 141 W CA -1.120 56.188 57.345 -0.061 0.000 1.176 141 W CB 0.360 29.774 29.460 -0.076 0.000 1.433 141 W HN 0.253 nan 8.180 nan 0.000 0.562 142 F N -0.008 120.148 119.950 0.343 0.000 2.631 142 F HA 0.742 5.270 4.527 0.002 0.000 0.308 142 F C -1.069 174.960 175.800 0.381 0.000 1.097 142 F CA -1.314 56.845 58.000 0.265 0.000 0.952 142 F CB 2.057 41.088 39.000 0.052 0.000 1.307 142 F HN 0.434 nan 8.300 nan 0.000 0.450 143 Q N 1.977 122.121 119.800 0.574 0.000 2.378 143 Q HA 0.400 4.740 4.340 -0.000 0.000 0.262 143 Q C -3.100 173.151 176.000 0.418 0.000 0.978 143 Q CA -1.925 54.128 55.803 0.417 0.000 0.918 143 Q CB 4.066 33.015 28.738 0.351 0.000 1.415 143 Q HN 0.465 nan 8.270 nan 0.000 0.409 144 P HA 0.474 nan 4.420 nan 0.000 0.290 144 P C -0.872 176.598 177.300 0.284 0.000 1.275 144 P CA -0.424 62.841 63.100 0.276 0.000 0.841 144 P CB 1.435 33.271 31.700 0.227 0.000 1.042 145 I N 2.730 123.473 120.570 0.288 0.000 2.410 145 I HA 0.308 4.478 4.170 -0.000 0.000 0.286 145 I C -0.758 175.491 176.117 0.219 0.000 1.009 145 I CA -0.916 60.539 61.300 0.258 0.000 1.111 145 I CB 1.567 39.744 38.000 0.295 0.000 1.262 145 I HN 0.347 nan 8.210 nan 0.000 0.443 146 Y N 7.506 127.882 120.300 0.126 0.000 2.352 146 Y HA 0.740 5.289 4.550 -0.001 0.000 0.339 146 Y C -1.399 174.591 175.900 0.149 0.000 0.992 146 Y CA -0.566 57.615 58.100 0.136 0.000 1.100 146 Y CB 1.291 39.854 38.460 0.172 0.000 1.192 146 Y HN 0.391 nan 8.280 nan 0.000 0.458 147 L N 5.446 126.375 121.223 -0.490 0.000 2.431 147 L HA 0.823 5.163 4.340 -0.000 0.000 0.266 147 L C -0.474 176.181 176.870 -0.357 0.000 0.978 147 L CA -0.812 53.891 54.840 -0.230 0.000 0.822 147 L CB 2.510 44.512 42.059 -0.096 0.000 1.310 147 L HN 0.852 nan 8.230 nan 0.000 0.409 148 G N 1.760 110.521 108.800 -0.065 0.000 2.753 148 G HA2 0.838 4.798 3.960 -0.000 0.000 0.297 148 G HA3 0.838 4.798 3.960 -0.000 0.000 0.297 148 G C -1.744 173.053 174.900 -0.171 0.000 1.430 148 G CA 0.039 45.078 45.100 -0.103 0.000 1.040 148 G HN 0.847 nan 8.290 nan 0.000 0.530 149 A N 1.924 124.396 122.820 -0.580 0.000 2.540 149 A HA 0.823 5.143 4.320 -0.000 0.000 0.291 149 A C -1.084 176.159 177.584 -0.568 0.000 1.083 149 A CA -0.634 51.164 52.037 -0.398 0.000 0.650 149 A CB 1.440 20.293 19.000 -0.245 0.000 1.292 149 A HN 1.377 nan 8.150 nan 0.000 0.435 150 M N 0.750 120.063 119.600 -0.478 0.000 2.300 150 M HA 0.804 5.284 4.480 -0.000 0.000 0.348 150 M C -2.078 173.796 176.300 -0.710 0.000 1.151 150 M CA -0.285 54.830 55.300 -0.308 0.000 1.046 150 M CB 0.600 33.183 32.600 -0.028 0.000 1.647 150 M HN 0.571 nan 8.290 nan 0.000 0.451 151 F N 1.274 121.247 119.950 0.040 0.000 2.591 151 F HA 0.342 4.869 4.527 -0.001 0.000 0.309 151 F C -0.068 175.784 175.800 0.086 0.000 1.098 151 F CA -0.792 57.232 58.000 0.039 0.000 0.937 151 F CB 2.216 41.216 39.000 0.001 0.000 1.250 151 F HN 0.518 nan 8.300 nan 0.000 0.447 152 S N 3.750 119.594 115.700 0.241 0.000 2.455 152 S HA 0.677 5.147 4.470 -0.000 0.000 0.278 152 S C -0.744 173.961 174.600 0.174 0.000 1.216 152 S CA -0.266 58.045 58.200 0.185 0.000 1.055 152 S CB -0.327 62.943 63.200 0.117 0.000 0.939 152 S HN 0.536 nan 8.310 nan 0.000 0.494 153 L N 4.250 125.592 121.223 0.198 0.000 2.301 153 L HA 0.600 4.940 4.340 -0.000 0.000 0.264 153 L C -0.067 176.855 176.870 0.088 0.000 1.016 153 L CA -0.990 53.903 54.840 0.087 0.000 0.821 153 L CB 1.873 43.895 42.059 -0.062 0.000 1.346 153 L HN 0.522 nan 8.230 nan 0.000 0.429 154 Q N 0.591 120.402 119.800 0.019 0.000 2.345 154 Q HA 0.287 4.626 4.340 -0.000 0.000 0.268 154 Q C -0.926 175.074 176.000 -0.000 0.000 1.054 154 Q CA -0.803 55.015 55.803 0.025 0.000 0.835 154 Q CB 2.739 31.482 28.738 0.009 0.000 1.339 154 Q HN 0.489 nan 8.270 nan 0.000 0.447 155 E N 0.021 120.235 120.200 0.024 0.000 2.558 155 E HA 0.027 4.377 4.350 -0.000 0.000 0.255 155 E C 0.509 177.094 176.600 -0.024 0.000 0.968 155 E CA 1.312 57.717 56.400 0.009 0.000 0.939 155 E CB -0.051 29.664 29.700 0.024 0.000 0.921 155 E HN 0.853 nan 8.360 nan 0.000 0.477 156 G N 4.101 112.873 108.800 -0.048 0.000 2.232 156 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.226 156 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.226 156 G C -0.092 174.742 174.900 -0.111 0.000 0.996 156 G CA 0.034 45.091 45.100 -0.072 0.000 0.626 156 G HN 0.654 nan 8.290 nan 0.000 0.509 157 D N 1.518 121.852 120.400 -0.110 0.000 2.449 157 D HA 0.459 5.099 4.640 -0.000 0.000 0.236 157 D C 0.648 176.843 176.300 -0.174 0.000 1.149 157 D CA 0.659 54.577 54.000 -0.137 0.000 0.878 157 D CB 0.613 41.337 40.800 -0.126 0.000 1.198 157 D HN 0.457 nan 8.370 nan 0.000 0.446 158 K N 1.305 121.582 120.400 -0.205 0.000 2.324 158 K HA 0.554 4.873 4.320 -0.000 0.000 0.253 158 K C -0.644 175.946 176.600 -0.017 0.000 0.932 158 K CA -0.710 55.446 56.287 -0.219 0.000 0.799 158 K CB 1.820 33.896 32.500 -0.707 0.000 1.154 158 K HN 0.206 nan 8.250 nan 0.000 0.425 159 L N 4.317 125.632 121.223 0.155 0.000 2.346 159 L HA 0.623 4.963 4.340 -0.000 0.000 0.276 159 L C -0.324 176.778 176.870 0.386 0.000 1.006 159 L CA -0.843 54.130 54.840 0.222 0.000 0.817 159 L CB 1.438 43.614 42.059 0.194 0.000 1.272 159 L HN 0.665 nan 8.230 nan 0.000 0.421 160 M N 1.482 121.193 119.600 0.184 0.000 2.631 160 M HA 0.768 5.247 4.480 -0.000 0.000 0.288 160 M C -1.621 174.530 176.300 -0.248 0.000 1.260 160 M CA -0.932 54.365 55.300 -0.004 0.000 0.842 160 M CB 2.444 34.990 32.600 -0.091 0.000 1.743 160 M HN 0.136 nan 8.290 nan 0.000 0.461 161 V N 2.219 121.957 119.914 -0.294 0.000 2.384 161 V HA 0.461 4.581 4.120 -0.000 0.000 0.287 161 V C -0.943 175.098 176.094 -0.089 0.000 1.020 161 V CA -0.516 61.627 62.300 -0.262 0.000 0.850 161 V CB 1.328 32.976 31.823 -0.292 0.000 0.987 161 V HN 0.931 nan 8.190 nan 0.000 0.436 162 N N 2.475 121.155 118.700 -0.034 0.000 2.405 162 N HA 0.757 5.497 4.740 -0.000 0.000 0.299 162 N C -0.684 174.848 175.510 0.037 0.000 1.075 162 N CA -0.617 52.456 53.050 0.039 0.000 0.884 162 N CB 2.500 41.078 38.487 0.151 0.000 1.194 162 N HN 0.632 nan 8.380 nan 0.000 0.491 163 V N -1.150 118.739 119.914 -0.041 0.000 2.960 163 V HA 0.557 4.677 4.120 -0.000 0.000 0.315 163 V C 1.002 176.780 176.094 -0.525 0.000 1.087 163 V CA -0.686 61.537 62.300 -0.127 0.000 0.982 163 V CB 1.620 33.461 31.823 0.030 0.000 1.039 163 V HN 0.790 nan 8.190 nan 0.000 0.437 164 S N 0.255 115.518 115.700 -0.727 0.000 2.368 164 S HA -0.045 4.425 4.470 -0.000 0.000 0.224 164 S C 0.579 174.955 174.600 -0.373 0.000 1.029 164 S CA 1.455 59.045 58.200 -1.015 0.000 0.988 164 S CB -0.297 62.509 63.200 -0.656 0.000 0.838 164 S HN 0.987 nan 8.310 nan 0.000 0.462 165 D N -0.401 119.923 120.400 -0.127 0.000 2.479 165 D HA 0.365 5.005 4.640 -0.000 0.000 0.246 165 D C 0.071 176.397 176.300 0.044 0.000 1.336 165 D CA -0.467 53.524 54.000 -0.014 0.000 0.967 165 D CB 1.253 42.070 40.800 0.027 0.000 1.275 165 D HN 0.159 nan 8.370 nan 0.000 0.577 166 I N 2.583 123.151 120.570 -0.004 0.000 2.830 166 I HA -0.181 3.988 4.170 -0.000 0.000 0.263 166 I C 1.779 177.887 176.117 -0.014 0.000 1.230 166 I CA 0.996 62.280 61.300 -0.027 0.000 1.480 166 I CB 0.327 38.294 38.000 -0.055 0.000 1.095 166 I HN 0.334 nan 8.210 nan 0.000 0.455 167 S N -0.150 115.556 115.700 0.010 0.000 2.527 167 S HA 0.051 4.521 4.470 -0.000 0.000 0.222 167 S C 1.645 176.265 174.600 0.034 0.000 0.985 167 S CA 0.176 58.387 58.200 0.018 0.000 0.921 167 S CB -0.309 62.897 63.200 0.010 0.000 0.772 167 S HN 0.468 nan 8.310 nan 0.000 0.529 168 L N 1.520 122.784 121.223 0.069 0.000 2.558 168 L HA 0.271 4.611 4.340 -0.000 0.000 0.225 168 L C 0.078 176.972 176.870 0.040 0.000 1.128 168 L CA -0.124 54.773 54.840 0.095 0.000 0.868 168 L CB 0.034 42.258 42.059 0.274 0.000 1.006 168 L HN 0.179 nan 8.230 nan 0.000 0.454 169 V N 1.095 120.984 119.914 -0.040 0.000 2.439 169 V HA -0.015 4.105 4.120 -0.000 0.000 0.271 169 V C 0.256 176.274 176.094 -0.126 0.000 1.040 169 V CA -0.361 61.818 62.300 -0.203 0.000 1.002 169 V CB 0.840 32.525 31.823 -0.230 0.000 1.000 169 V HN 0.092 nan 8.190 nan 0.000 0.477 170 D N 4.791 125.069 120.400 -0.203 0.000 2.389 170 D HA -0.012 4.628 4.640 -0.000 0.000 0.263 170 D C 0.326 176.511 176.300 -0.191 0.000 1.255 170 D CA 0.086 53.934 54.000 -0.254 0.000 0.914 170 D CB 0.591 41.265 40.800 -0.210 0.000 1.116 170 D HN 0.662 nan 8.370 nan 0.000 0.502 171 Y N 0.552 120.782 120.300 -0.117 0.000 2.531 171 Y HA 0.198 4.747 4.550 -0.000 0.000 0.249 171 Y C 1.740 177.605 175.900 -0.059 0.000 1.168 171 Y CA -0.043 57.996 58.100 -0.102 0.000 1.226 171 Y CB -0.532 37.854 38.460 -0.124 0.000 1.177 171 Y HN 0.208 nan 8.280 nan 0.000 0.527 172 T N -2.238 112.142 114.554 -0.290 0.000 3.055 172 T HA 0.121 4.471 4.350 -0.000 0.000 0.265 172 T C 0.471 175.152 174.700 -0.031 0.000 1.111 172 T CA 0.451 62.441 62.100 -0.183 0.000 1.118 172 T CB 0.190 68.883 68.868 -0.292 0.000 0.909 172 T HN 0.286 nan 8.240 nan 0.000 0.501 173 K N 0.449 120.849 120.400 0.001 0.000 2.546 173 K HA 0.219 4.538 4.320 -0.000 0.000 0.264 173 K C 0.593 177.263 176.600 0.116 0.000 0.937 173 K CA -0.517 55.802 56.287 0.053 0.000 0.833 173 K CB 1.727 34.245 32.500 0.029 0.000 1.378 173 K HN 0.139 nan 8.250 nan 0.000 0.432 174 E N 1.315 121.601 120.200 0.142 0.000 2.265 174 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 174 E C 0.280 177.052 176.600 0.286 0.000 0.996 174 E CA 1.543 58.069 56.400 0.210 0.000 0.832 174 E CB 0.029 29.838 29.700 0.182 0.000 0.756 174 E HN 0.604 nan 8.360 nan 0.000 0.491 175 D N 1.001 121.539 120.400 0.229 0.000 2.349 175 D HA -0.047 4.593 4.640 -0.000 0.000 0.215 175 D C 1.413 177.950 176.300 0.395 0.000 1.016 175 D CA 0.351 54.507 54.000 0.260 0.000 0.870 175 D CB 0.081 40.969 40.800 0.146 0.000 0.917 175 D HN 0.192 nan 8.370 nan 0.000 0.524 176 K N -0.739 119.859 120.400 0.330 0.000 2.335 176 K HA 0.136 4.455 4.320 -0.000 0.000 0.195 176 K C -0.095 176.612 176.600 0.179 0.000 1.058 176 K CA 0.526 56.961 56.287 0.247 0.000 0.988 176 K CB 0.884 33.441 32.500 0.095 0.000 0.880 176 K HN -0.045 nan 8.250 nan 0.000 0.513 177 T N 1.688 116.378 114.554 0.226 0.000 2.937 177 T HA 0.485 4.835 4.350 -0.000 0.000 0.297 177 T C -1.098 173.840 174.700 0.397 0.000 0.991 177 T CA -0.694 61.466 62.100 0.100 0.000 0.990 177 T CB 0.761 69.649 68.868 0.033 0.000 0.991 177 T HN 0.081 nan 8.240 nan 0.000 0.440 178 F N 1.207 121.396 119.950 0.399 0.000 2.779 178 F HA 0.907 5.434 4.527 0.000 0.000 0.316 178 F C -2.237 173.464 175.800 -0.164 0.000 1.164 178 F CA -1.925 56.168 58.000 0.156 0.000 0.924 178 F CB 1.289 40.366 39.000 0.128 0.000 1.348 178 F HN 0.452 nan 8.300 nan 0.000 0.467 179 F N 0.711 120.333 119.950 -0.546 0.000 2.639 179 F HA 0.776 5.303 4.527 0.000 0.000 0.326 179 F C -0.876 174.434 175.800 -0.816 0.000 1.150 179 F CA -0.907 56.582 58.000 -0.852 0.000 1.057 179 F CB 1.640 39.652 39.000 -1.647 0.000 1.300 179 F HN 1.054 nan 8.300 nan 0.000 0.486 180 G N 2.419 110.490 108.800 -1.214 0.000 2.695 180 G HA2 0.958 4.918 3.960 -0.000 0.000 0.290 180 G HA3 0.958 4.918 3.960 -0.000 0.000 0.290 180 G C -2.256 172.028 174.900 -1.026 0.000 1.410 180 G CA -0.460 43.912 45.100 -1.213 0.000 0.844 180 G HN 1.412 nan 8.290 nan 0.000 0.478 181 A N -0.597 121.980 122.820 -0.406 0.000 2.594 181 A HA 0.852 5.172 4.320 -0.000 0.000 0.296 181 A C -1.476 176.272 177.584 0.272 0.000 1.061 181 A CA -0.675 51.298 52.037 -0.107 0.000 0.689 181 A CB 1.027 19.896 19.000 -0.217 0.000 1.280 181 A HN 2.053 nan 8.150 nan 0.000 0.406 182 F N 0.124 120.271 119.950 0.327 0.000 2.596 182 F HA 0.704 5.231 4.527 -0.000 0.000 0.311 182 F C -1.053 174.831 175.800 0.139 0.000 1.116 182 F CA -1.219 56.942 58.000 0.268 0.000 0.957 182 F CB 1.092 40.230 39.000 0.229 0.000 1.250 182 F HN 0.527 nan 8.300 nan 0.000 0.444 183 L N 4.426 125.659 121.223 0.017 0.000 2.499 183 L HA 0.337 4.677 4.340 -0.000 0.000 0.273 183 L C -0.417 176.433 176.870 -0.033 0.000 1.195 183 L CA 0.158 54.714 54.840 -0.474 0.000 0.882 183 L CB 0.316 42.095 42.059 -0.468 0.000 1.133 183 L HN 0.753 nan 8.230 nan 0.000 0.483 184 L N 0.000 121.177 121.223 -0.076 0.000 2.949 184 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 184 L CA 0.000 54.881 54.840 0.068 0.000 0.813 184 L CB 0.000 42.089 42.059 0.049 0.000 0.961 184 L HN 0.000 nan 8.230 nan 0.000 0.502