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 1byf_1_A DATA FIRST_RESID 2 DATA SEQUENCE DYEILFSDET MNYADAGTYc QSRGMALVSS AMRDSTMVKA ILAFTEVKGH DATA SEQUENCE DYWVGADNLQ DGAYNFLWND GVSLPTDSDL WSPNEPSNPQ SWQLcVQIWS DATA SEQUENCE KYNLLDDVGc GGARRVIcEK ELD 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 175.967 176.300 -0.555 0.000 2.045 2 D CA 0.000 53.827 54.000 -0.288 0.000 0.868 2 D CB 0.000 40.694 40.800 -0.177 0.000 0.688 3 Y N -0.327 119.947 120.300 -0.043 0.000 2.744 3 Y HA 0.461 5.016 4.550 0.009 0.000 0.330 3 Y C -0.317 175.554 175.900 -0.048 0.000 1.263 3 Y CA -0.926 57.143 58.100 -0.053 0.000 1.065 3 Y CB 1.575 39.991 38.460 -0.074 0.000 1.306 3 Y HN 0.039 nan 8.280 nan 0.000 0.459 4 E N 1.698 121.990 120.200 0.153 0.000 2.145 4 E HA 0.528 4.884 4.350 0.010 0.000 0.270 4 E C -1.387 175.211 176.600 -0.002 0.000 0.906 4 E CA -0.539 55.894 56.400 0.055 0.000 0.761 4 E CB 1.433 31.149 29.700 0.026 0.000 1.116 4 E HN 0.253 nan 8.360 nan 0.000 0.408 5 I N 4.071 124.602 120.570 -0.065 0.000 2.436 5 I HA 0.292 4.468 4.170 0.010 0.000 0.289 5 I C -0.768 175.197 176.117 -0.253 0.000 1.010 5 I CA -0.853 60.308 61.300 -0.232 0.000 1.098 5 I CB 1.287 39.095 38.000 -0.319 0.000 1.266 5 I HN 0.414 nan 8.210 nan 0.000 0.434 6 L N 7.455 128.497 121.223 -0.303 0.000 2.313 6 L HA 0.637 4.984 4.340 0.010 0.000 0.283 6 L C -1.530 175.164 176.870 -0.293 0.000 1.013 6 L CA 0.013 54.753 54.840 -0.166 0.000 0.816 6 L CB 1.212 43.258 42.059 -0.022 0.000 1.236 6 L HN 0.225 nan 8.230 nan 0.000 0.419 7 F N 3.171 123.065 119.950 -0.094 0.000 2.458 7 F HA 0.664 5.197 4.527 0.010 0.000 0.336 7 F C 0.459 176.320 175.800 0.102 0.000 1.114 7 F CA -0.343 57.620 58.000 -0.062 0.000 0.987 7 F CB 2.150 40.929 39.000 -0.368 0.000 1.130 7 F HN 0.517 nan 8.300 nan 0.000 0.458 8 S N 1.558 117.451 115.700 0.321 0.000 2.532 8 S HA 0.289 4.765 4.470 0.010 0.000 0.299 8 S C 0.115 174.804 174.600 0.147 0.000 1.105 8 S CA -0.767 57.556 58.200 0.204 0.000 1.018 8 S CB 0.992 64.244 63.200 0.087 0.000 1.021 8 S HN 0.630 nan 8.310 nan 0.000 0.483 9 D N 2.085 122.557 120.400 0.120 0.000 2.363 9 D HA 0.036 4.682 4.640 0.010 0.000 0.220 9 D C 0.213 176.479 176.300 -0.056 0.000 0.994 9 D CA 0.598 54.613 54.000 0.026 0.000 0.890 9 D CB 0.256 41.083 40.800 0.044 0.000 0.906 9 D HN 0.611 nan 8.370 nan 0.000 0.530 10 E N 1.209 121.383 120.200 -0.043 0.000 2.344 10 E HA 0.059 4.415 4.350 0.010 0.000 0.270 10 E C 0.307 176.834 176.600 -0.122 0.000 1.021 10 E CA 0.235 56.594 56.400 -0.068 0.000 0.887 10 E CB 0.997 30.659 29.700 -0.064 0.000 0.997 10 E HN 0.129 nan 8.360 nan 0.000 0.429 11 T N 1.011 115.511 114.554 -0.091 0.000 2.929 11 T HA 0.749 5.105 4.350 0.010 0.000 0.284 11 T C 0.122 174.822 174.700 0.000 0.000 1.014 11 T CA -0.743 61.315 62.100 -0.071 0.000 1.051 11 T CB 1.489 70.305 68.868 -0.088 0.000 1.028 11 T HN 0.404 nan 8.240 nan 0.000 0.485 12 M N 1.766 121.422 119.600 0.093 0.000 2.949 12 M HA 0.350 4.837 4.480 0.010 0.000 0.270 12 M C -1.060 175.462 176.300 0.370 0.000 1.221 12 M CA -0.973 54.416 55.300 0.150 0.000 0.818 12 M CB 2.153 34.803 32.600 0.082 0.000 1.635 12 M HN 0.915 nan 8.290 nan 0.000 0.492 13 N N -0.159 118.687 118.700 0.243 0.000 2.379 13 N HA 0.119 4.865 4.740 0.010 0.000 0.260 13 N C 0.272 175.709 175.510 -0.121 0.000 1.254 13 N CA -0.267 52.947 53.050 0.274 0.000 0.958 13 N CB 0.112 38.684 38.487 0.141 0.000 1.208 13 N HN 0.689 nan 8.380 nan 0.000 0.532 14 Y N -0.312 119.526 120.300 -0.769 0.000 2.145 14 Y HA -0.127 4.429 4.550 0.010 0.000 0.286 14 Y C 2.378 177.948 175.900 -0.550 0.000 1.145 14 Y CA 2.519 59.850 58.100 -1.281 0.000 1.148 14 Y CB -0.742 36.910 38.460 -1.346 0.000 0.981 14 Y HN 0.657 nan 8.280 nan 0.000 0.507 15 A N 0.168 122.833 122.820 -0.257 0.000 1.883 15 A HA -0.217 4.109 4.320 0.010 0.000 0.217 15 A C 1.943 179.406 177.584 -0.201 0.000 1.186 15 A CA 2.102 54.017 52.037 -0.202 0.000 0.624 15 A CB -0.937 18.025 19.000 -0.064 0.000 0.822 15 A HN 0.538 nan 8.150 nan 0.000 0.444 16 D N -0.019 120.302 120.400 -0.131 0.000 2.178 16 D HA -0.034 4.612 4.640 0.010 0.000 0.201 16 D C 2.166 178.437 176.300 -0.049 0.000 0.980 16 D CA 1.375 55.343 54.000 -0.052 0.000 0.842 16 D CB -0.392 40.410 40.800 0.004 0.000 0.948 16 D HN 0.443 nan 8.370 nan 0.000 0.472 17 A N 0.756 123.478 122.820 -0.165 0.000 1.902 17 A HA -0.013 4.313 4.320 0.010 0.000 0.217 17 A C 2.383 179.902 177.584 -0.108 0.000 1.181 17 A CA 1.997 53.957 52.037 -0.128 0.000 0.623 17 A CB -1.043 17.841 19.000 -0.195 0.000 0.818 17 A HN 0.299 nan 8.150 nan 0.000 0.443 18 G N -0.958 107.678 108.800 -0.274 0.000 2.421 18 G HA2 -0.181 3.786 3.960 0.010 0.000 0.216 18 G HA3 -0.181 3.786 3.960 0.010 0.000 0.216 18 G C 1.585 176.442 174.900 -0.071 0.000 1.171 18 G CA 1.679 46.654 45.100 -0.209 0.000 0.775 18 G HN 0.425 nan 8.290 nan 0.000 0.543 19 T N -0.148 114.375 114.554 -0.051 0.000 2.788 19 T HA -0.164 4.193 4.350 0.010 0.000 0.268 19 T C 1.943 176.662 174.700 0.032 0.000 1.044 19 T CA 1.317 63.411 62.100 -0.011 0.000 1.139 19 T CB -0.338 68.526 68.868 -0.007 0.000 0.867 19 T HN 0.369 nan 8.240 nan 0.000 0.454 20 Y N 1.248 121.515 120.300 -0.054 0.000 2.128 20 Y HA -0.262 4.294 4.550 0.010 0.000 0.284 20 Y C 2.561 178.445 175.900 -0.027 0.000 1.154 20 Y CA 0.985 59.068 58.100 -0.028 0.000 1.149 20 Y CB -0.795 37.658 38.460 -0.012 0.000 0.976 20 Y HN 0.224 nan 8.280 nan 0.000 0.505 21 c N 0.362 119.072 118.600 0.183 0.000 2.446 21 c HA -0.165 4.411 4.570 0.010 0.000 0.277 21 c C 2.645 176.722 174.090 -0.022 0.000 1.275 21 c CA 0.954 57.331 56.329 0.079 0.000 1.727 21 c CB -1.038 41.523 42.510 0.085 0.000 2.010 21 c HN 0.596 nan 8.230 nan 0.000 0.486 22 Q N 1.414 121.202 119.800 -0.021 0.000 2.096 22 Q HA -0.152 4.195 4.340 0.010 0.000 0.204 22 Q C 2.447 178.415 176.000 -0.053 0.000 0.982 22 Q CA 2.185 57.968 55.803 -0.033 0.000 0.850 22 Q CB -0.823 27.898 28.738 -0.028 0.000 0.901 22 Q HN 0.848 nan 8.270 nan 0.000 0.422 23 S N -0.157 115.496 115.700 -0.078 0.000 2.469 23 S HA -0.075 4.402 4.470 0.010 0.000 0.238 23 S C 1.681 176.213 174.600 -0.113 0.000 0.998 23 S CA 0.713 58.856 58.200 -0.095 0.000 0.957 23 S CB -0.076 63.052 63.200 -0.120 0.000 0.764 23 S HN 0.221 nan 8.310 nan 0.000 0.514 24 R N 0.320 120.743 120.500 -0.130 0.000 2.393 24 R HA 0.305 4.651 4.340 0.010 0.000 0.244 24 R C 1.249 177.510 176.300 -0.066 0.000 0.920 24 R CA 0.455 56.485 56.100 -0.117 0.000 1.076 24 R CB 0.018 30.225 30.300 -0.155 0.000 1.119 24 R HN 0.564 nan 8.270 nan 0.000 0.524 25 G N 0.972 109.742 108.800 -0.051 0.000 2.143 25 G HA2 -0.294 3.672 3.960 0.010 0.000 0.248 25 G HA3 -0.294 3.672 3.960 0.010 0.000 0.248 25 G C 0.054 174.941 174.900 -0.022 0.000 0.991 25 G CA 0.588 45.669 45.100 -0.032 0.000 0.689 25 G HN 0.215 nan 8.290 nan 0.000 0.522 26 M N -0.906 118.680 119.600 -0.024 0.000 2.777 26 M HA 0.821 5.307 4.480 0.010 0.000 0.288 26 M C 0.073 176.370 176.300 -0.005 0.000 1.181 26 M CA -0.416 54.877 55.300 -0.011 0.000 0.758 26 M CB 2.056 34.649 32.600 -0.013 0.000 1.757 26 M HN 0.694 nan 8.290 nan 0.000 0.453 27 A N 0.814 123.633 122.820 -0.001 0.000 2.498 27 A HA 0.742 5.068 4.320 0.010 0.000 0.298 27 A C -1.446 176.139 177.584 0.000 0.000 1.075 27 A CA -0.694 51.344 52.037 0.002 0.000 0.714 27 A CB 1.331 20.338 19.000 0.012 0.000 1.299 27 A HN 0.688 nan 8.150 nan 0.000 0.407 28 L N 1.700 122.925 121.223 0.004 0.000 2.578 28 L HA 0.153 4.499 4.340 0.010 0.000 0.279 28 L C 0.740 177.630 176.870 0.032 0.000 1.227 28 L CA 0.714 55.566 54.840 0.019 0.000 0.900 28 L CB 0.488 42.540 42.059 -0.012 0.000 1.144 28 L HN 0.670 nan 8.230 nan 0.000 0.496 29 V N 6.052 125.964 119.914 -0.003 0.000 2.681 29 V HA 0.085 4.211 4.120 0.010 0.000 0.306 29 V C 0.941 177.026 176.094 -0.015 0.000 1.077 29 V CA 1.409 63.661 62.300 -0.080 0.000 1.224 29 V CB 0.439 32.173 31.823 -0.149 0.000 0.879 29 V HN 1.216 nan 8.190 nan 0.000 0.494 30 S N 3.082 118.674 115.700 -0.181 0.000 4.948 30 S HA -0.000 4.476 4.470 0.010 0.000 0.154 30 S C 1.816 175.998 174.600 -0.696 0.000 1.026 30 S CA 0.489 58.491 58.200 -0.331 0.000 1.308 30 S CB -0.026 63.192 63.200 0.031 0.000 1.915 30 S HN 1.314 nan 8.310 nan 0.000 0.680 31 S N 2.997 118.460 115.700 -0.395 0.000 2.400 31 S HA 0.067 4.544 4.470 0.010 0.000 0.232 31 S C 2.043 176.418 174.600 -0.375 0.000 1.025 31 S CA 1.263 59.269 58.200 -0.324 0.000 0.993 31 S CB -1.057 62.123 63.200 -0.032 0.000 0.808 31 S HN 1.103 nan 8.310 nan 0.000 0.478 32 A N 1.715 124.163 122.820 -0.620 0.000 2.015 32 A HA 0.137 4.464 4.320 0.010 0.000 0.219 32 A C 2.231 179.525 177.584 -0.484 0.000 1.163 32 A CA 1.422 52.953 52.037 -0.844 0.000 0.646 32 A CB -0.595 17.657 19.000 -1.246 0.000 0.806 32 A HN 0.547 nan 8.150 nan 0.000 0.448 33 M N -0.588 118.702 119.600 -0.516 0.000 2.476 33 M HA 0.011 4.497 4.480 0.010 0.000 0.262 33 M C 1.501 177.590 176.300 -0.352 0.000 1.079 33 M CA 0.970 56.023 55.300 -0.412 0.000 1.104 33 M CB -0.845 31.470 32.600 -0.476 0.000 1.409 33 M HN 0.390 nan 8.290 nan 0.000 0.467 34 R N -0.125 120.128 120.500 -0.411 0.000 2.334 34 R HA 0.084 4.430 4.340 0.010 0.000 0.216 34 R C 0.221 176.447 176.300 -0.124 0.000 0.905 34 R CA -0.041 55.910 56.100 -0.247 0.000 1.064 34 R CB 0.248 30.369 30.300 -0.298 0.000 1.046 34 R HN 0.192 nan 8.270 nan 0.000 0.508 35 D N 0.893 121.225 120.400 -0.113 0.000 2.317 35 D HA 0.020 4.666 4.640 0.010 0.000 0.234 35 D C 1.040 177.323 176.300 -0.027 0.000 1.112 35 D CA -0.054 53.929 54.000 -0.028 0.000 0.840 35 D CB 1.508 42.338 40.800 0.051 0.000 1.078 35 D HN 0.034 nan 8.370 nan 0.000 0.486 36 S N 2.600 118.295 115.700 -0.010 0.000 2.380 36 S HA -0.226 4.251 4.470 0.010 0.000 0.229 36 S C 1.679 176.279 174.600 0.001 0.000 1.043 36 S CA 1.604 59.801 58.200 -0.005 0.000 1.038 36 S CB -0.420 62.782 63.200 0.003 0.000 0.872 36 S HN 0.528 nan 8.310 nan 0.000 0.456 37 T N 2.217 116.779 114.554 0.012 0.000 2.732 37 T HA 0.154 4.510 4.350 0.010 0.000 0.261 37 T C 1.980 176.689 174.700 0.015 0.000 1.040 37 T CA 1.353 63.464 62.100 0.018 0.000 1.145 37 T CB -0.320 68.566 68.868 0.029 0.000 0.866 37 T HN 0.230 nan 8.240 nan 0.000 0.427 38 M N 0.943 120.552 119.600 0.014 0.000 2.117 38 M HA -0.047 4.439 4.480 0.010 0.000 0.262 38 M C 2.562 178.831 176.300 -0.052 0.000 1.065 38 M CA 1.071 56.360 55.300 -0.019 0.000 1.114 38 M CB -1.123 31.438 32.600 -0.064 0.000 1.361 38 M HN 0.151 nan 8.290 nan 0.000 0.408 39 V N 0.613 120.488 119.914 -0.065 0.000 2.407 39 V HA -0.246 3.881 4.120 0.010 0.000 0.248 39 V C 2.292 178.378 176.094 -0.014 0.000 1.055 39 V CA 1.636 63.900 62.300 -0.061 0.000 1.049 39 V CB -0.331 31.450 31.823 -0.069 0.000 0.662 39 V HN 0.331 nan 8.190 nan 0.000 0.455 40 K N 0.573 120.972 120.400 -0.002 0.000 2.103 40 K HA 0.080 4.406 4.320 0.010 0.000 0.204 40 K C 2.233 178.850 176.600 0.029 0.000 1.052 40 K CA 1.473 57.768 56.287 0.013 0.000 0.945 40 K CB -1.060 31.447 32.500 0.012 0.000 0.722 40 K HN 0.544 nan 8.250 nan 0.000 0.443 41 A N 1.440 124.281 122.820 0.036 0.000 1.898 41 A HA -0.094 4.232 4.320 0.010 0.000 0.216 41 A C 2.339 179.989 177.584 0.109 0.000 1.181 41 A CA 1.159 53.235 52.037 0.065 0.000 0.620 41 A CB -0.598 18.443 19.000 0.067 0.000 0.819 41 A HN 0.178 nan 8.150 nan 0.000 0.442 42 I N -0.303 120.331 120.570 0.107 0.000 2.163 42 I HA -0.274 3.903 4.170 0.010 0.000 0.243 42 I C 2.322 178.527 176.117 0.147 0.000 1.085 42 I CA 1.286 62.702 61.300 0.193 0.000 1.347 42 I CB -0.277 37.753 38.000 0.050 0.000 1.044 42 I HN 0.284 nan 8.210 nan 0.000 0.408 43 L N 0.181 121.447 121.223 0.072 0.000 2.201 43 L HA -0.140 4.206 4.340 0.010 0.000 0.212 43 L C 2.738 179.633 176.870 0.042 0.000 1.105 43 L CA 0.889 55.759 54.840 0.050 0.000 0.775 43 L CB -0.616 41.463 42.059 0.033 0.000 0.913 43 L HN 0.243 nan 8.230 nan 0.000 0.440 44 A N -0.209 122.639 122.820 0.046 0.000 1.930 44 A HA -0.240 4.086 4.320 0.010 0.000 0.217 44 A C 2.116 179.702 177.584 0.004 0.000 1.175 44 A CA 1.243 53.292 52.037 0.021 0.000 0.627 44 A CB -0.614 18.401 19.000 0.024 0.000 0.815 44 A HN 0.382 nan 8.150 nan 0.000 0.443 45 F N 1.759 121.609 119.950 -0.166 0.000 2.084 45 F HA -0.156 4.377 4.527 0.010 0.000 0.296 45 F C 2.794 178.428 175.800 -0.275 0.000 1.111 45 F CA 2.420 60.229 58.000 -0.317 0.000 1.224 45 F CB -0.615 37.965 39.000 -0.700 0.000 0.991 45 F HN 0.324 nan 8.300 nan 0.000 0.471 46 T N -2.173 112.413 114.554 0.053 0.000 2.915 46 T HA -0.197 4.159 4.350 0.010 0.000 0.269 46 T C 1.927 176.640 174.700 0.022 0.000 1.071 46 T CA 1.265 63.371 62.100 0.010 0.000 1.132 46 T CB -0.612 68.204 68.868 -0.088 0.000 0.878 46 T HN 0.398 nan 8.240 nan 0.000 0.479 47 E N 1.141 121.332 120.200 -0.015 0.000 2.077 47 E HA -0.114 4.242 4.350 0.010 0.000 0.193 47 E C 2.246 178.803 176.600 -0.073 0.000 0.989 47 E CA 1.212 57.593 56.400 -0.033 0.000 0.800 47 E CB -0.354 29.326 29.700 -0.034 0.000 0.746 47 E HN 0.489 nan 8.360 nan 0.000 0.452 48 V N 1.840 121.677 119.914 -0.128 0.000 2.295 48 V HA -0.215 3.911 4.120 0.010 0.000 0.246 48 V C 2.610 178.615 176.094 -0.147 0.000 1.049 48 V CA 1.729 63.930 62.300 -0.165 0.000 1.024 48 V CB -0.431 31.238 31.823 -0.257 0.000 0.648 48 V HN 0.170 nan 8.190 nan 0.000 0.447 49 K N 0.006 120.321 120.400 -0.141 0.000 2.097 49 K HA -0.075 4.251 4.320 0.010 0.000 0.206 49 K C 1.647 178.246 176.600 -0.002 0.000 1.049 49 K CA 1.040 57.323 56.287 -0.008 0.000 0.933 49 K CB -0.733 31.871 32.500 0.172 0.000 0.717 49 K HN 0.646 nan 8.250 nan 0.000 0.442 50 G N 2.388 111.179 108.800 -0.016 0.000 2.249 50 G HA2 -0.239 3.727 3.960 0.010 0.000 0.273 50 G HA3 -0.239 3.727 3.960 0.010 0.000 0.273 50 G C -0.074 174.711 174.900 -0.191 0.000 1.036 50 G CA 0.626 45.660 45.100 -0.109 0.000 0.824 50 G HN 0.382 nan 8.290 nan 0.000 0.504 51 H N -0.435 118.715 119.070 0.133 0.000 2.797 51 H HA 0.416 4.978 4.556 0.010 0.000 0.362 51 H C -0.462 174.933 175.328 0.111 0.000 1.183 51 H CA -0.795 55.288 56.048 0.058 0.000 1.197 51 H CB 1.571 31.294 29.762 -0.065 0.000 1.835 51 H HN 0.175 nan 8.280 nan 0.000 0.567 52 D N 0.886 121.373 120.400 0.146 0.000 2.302 52 D HA 0.182 4.828 4.640 0.010 0.000 0.248 52 D C -0.529 175.672 176.300 -0.164 0.000 1.094 52 D CA 0.473 54.514 54.000 0.068 0.000 0.897 52 D CB 0.684 41.459 40.800 -0.041 0.000 1.200 52 D HN 0.268 nan 8.370 nan 0.000 0.429 53 Y N -0.225 120.065 120.300 -0.016 0.000 2.477 53 Y HA 0.292 4.848 4.550 0.010 0.000 0.347 53 Y C -0.264 175.632 175.900 -0.006 0.000 0.981 53 Y CA -1.047 57.052 58.100 -0.000 0.000 1.033 53 Y CB 1.147 39.688 38.460 0.135 0.000 1.245 53 Y HN 0.340 nan 8.280 nan 0.000 0.455 54 W N 3.284 124.727 121.300 0.238 0.000 2.184 54 W HA 0.542 5.207 4.660 0.010 0.000 0.338 54 W C -0.215 176.436 176.519 0.221 0.000 1.257 54 W CA -0.442 57.036 57.345 0.222 0.000 1.243 54 W CB 0.940 30.510 29.460 0.184 0.000 1.122 54 W HN 0.343 nan 8.180 nan 0.000 0.585 55 V N -0.080 120.173 119.914 0.566 0.000 3.074 55 V HA 0.811 4.938 4.120 0.010 0.000 0.314 55 V C 0.167 176.534 176.094 0.455 0.000 1.117 55 V CA -1.200 61.347 62.300 0.412 0.000 1.014 55 V CB 1.403 33.451 31.823 0.374 0.000 1.057 55 V HN 0.721 nan 8.190 nan 0.000 0.438 56 G N 0.765 109.820 108.800 0.425 0.000 3.316 56 G HA2 0.639 4.605 3.960 0.010 0.000 0.255 56 G HA3 0.639 4.605 3.960 0.010 0.000 0.255 56 G C 0.031 175.201 174.900 0.450 0.000 0.880 56 G CA 0.436 45.776 45.100 0.402 0.000 1.956 56 G HN 1.569 nan 8.290 nan 0.000 0.634 57 A N 1.260 124.254 122.820 0.290 0.000 2.515 57 A HA 0.839 5.165 4.320 0.010 0.000 0.298 57 A C -0.888 176.737 177.584 0.069 0.000 1.059 57 A CA -0.591 51.448 52.037 0.004 0.000 0.698 57 A CB 2.029 20.633 19.000 -0.659 0.000 1.289 57 A HN 0.576 nan 8.150 nan 0.000 0.404 58 D N -0.698 119.770 120.400 0.114 0.000 2.725 58 D HA 0.334 4.980 4.640 0.010 0.000 0.292 58 D C -0.378 175.953 176.300 0.053 0.000 1.288 58 D CA -0.331 53.721 54.000 0.086 0.000 0.784 58 D CB 0.510 41.227 40.800 -0.139 0.000 1.308 58 D HN 0.295 nan 8.370 nan 0.000 0.429 59 N N 0.058 118.691 118.700 -0.112 0.000 2.238 59 N HA 0.096 4.843 4.740 0.010 0.000 0.222 59 N C 0.750 176.178 175.510 -0.136 0.000 1.133 59 N CA -0.290 52.589 53.050 -0.285 0.000 0.854 59 N CB -0.234 37.919 38.487 -0.556 0.000 1.041 59 N HN 0.556 nan 8.380 nan 0.000 0.510 60 L N -0.393 120.792 121.223 -0.063 0.000 2.191 60 L HA -0.107 4.239 4.340 0.010 0.000 0.212 60 L C 2.644 179.502 176.870 -0.021 0.000 1.103 60 L CA 1.268 56.090 54.840 -0.030 0.000 0.769 60 L CB -0.343 41.717 42.059 0.003 0.000 0.908 60 L HN 0.334 nan 8.230 nan 0.000 0.438 61 Q N 0.012 119.803 119.800 -0.016 0.000 2.061 61 Q HA -0.144 4.202 4.340 0.010 0.000 0.195 61 Q C 1.054 177.040 176.000 -0.023 0.000 0.967 61 Q CA 1.396 57.195 55.803 -0.007 0.000 0.829 61 Q CB 0.353 29.097 28.738 0.011 0.000 0.900 61 Q HN 0.402 nan 8.270 nan 0.000 0.450 62 D N -0.546 119.830 120.400 -0.040 0.000 2.369 62 D HA 0.207 4.853 4.640 0.010 0.000 0.211 62 D C 0.526 176.778 176.300 -0.079 0.000 1.077 62 D CA 0.867 54.838 54.000 -0.048 0.000 0.842 62 D CB 0.658 41.437 40.800 -0.036 0.000 0.947 62 D HN 0.444 nan 8.370 nan 0.000 0.509 63 G N 1.153 109.888 108.800 -0.109 0.000 2.877 63 G HA2 0.105 4.071 3.960 0.010 0.000 0.279 63 G HA3 0.105 4.071 3.960 0.010 0.000 0.279 63 G C 0.665 175.451 174.900 -0.190 0.000 1.431 63 G CA 0.151 45.173 45.100 -0.131 0.000 0.883 63 G HN 0.935 nan 8.290 nan 0.000 0.547 64 A N -1.707 120.997 122.820 -0.194 0.000 5.483 64 A HA -0.161 4.165 4.320 0.010 0.000 0.309 64 A C 0.839 178.267 177.584 -0.260 0.000 1.898 64 A CA 2.601 54.475 52.037 -0.271 0.000 0.716 64 A CB -1.307 17.542 19.000 -0.251 0.000 1.309 64 A HN 2.315 nan 8.150 nan 0.000 0.380 65 Y N 1.605 121.749 120.300 -0.260 0.000 2.833 65 Y HA 0.305 4.861 4.550 0.009 0.000 0.339 65 Y C 0.726 176.506 175.900 -0.200 0.000 1.032 65 Y CA -0.754 57.190 58.100 -0.260 0.000 1.450 65 Y CB -0.369 38.092 38.460 0.001 0.000 1.296 65 Y HN 0.407 nan 8.280 nan 0.000 0.535 66 N N 1.220 119.809 118.700 -0.185 0.000 3.322 66 N HA 0.077 4.823 4.740 0.010 0.000 0.290 66 N C -0.834 174.593 175.510 -0.139 0.000 1.297 66 N CA -0.028 52.973 53.050 -0.082 0.000 1.167 66 N CB -0.194 38.251 38.487 -0.070 0.000 1.434 66 N HN 0.083 nan 8.380 nan 0.000 0.526 67 F N 0.856 120.849 119.950 0.071 0.000 2.538 67 F HA 0.189 4.721 4.527 0.009 0.000 0.371 67 F C 0.907 176.680 175.800 -0.044 0.000 1.087 67 F CA 0.030 58.042 58.000 0.020 0.000 1.250 67 F CB 0.631 39.675 39.000 0.072 0.000 1.110 67 F HN -0.002 nan 8.300 nan 0.000 0.570 68 L N 3.048 124.326 121.223 0.092 0.000 2.386 68 L HA 0.384 4.730 4.340 0.010 0.000 0.271 68 L C -0.831 176.069 176.870 0.050 0.000 0.993 68 L CA -0.937 53.942 54.840 0.065 0.000 0.819 68 L CB 1.531 43.645 42.059 0.093 0.000 1.294 68 L HN 0.599 nan 8.230 nan 0.000 0.414 69 W N 2.186 123.563 121.300 0.127 0.000 2.137 69 W HA 0.117 4.781 4.660 0.007 0.000 0.344 69 W C 1.501 178.077 176.519 0.094 0.000 1.286 69 W CA -0.459 56.945 57.345 0.099 0.000 1.240 69 W CB 0.387 29.884 29.460 0.062 0.000 1.141 69 W HN 0.516 nan 8.180 nan 0.000 0.579 70 N N 1.616 120.530 118.700 0.357 0.000 2.430 70 N HA -0.175 4.571 4.740 0.010 0.000 0.186 70 N C 0.707 176.318 175.510 0.168 0.000 1.032 70 N CA 1.321 54.501 53.050 0.217 0.000 0.893 70 N CB -0.422 38.162 38.487 0.163 0.000 0.957 70 N HN 0.523 nan 8.380 nan 0.000 0.442 71 D N -0.982 119.529 120.400 0.186 0.000 2.336 71 D HA 0.163 4.809 4.640 0.010 0.000 0.228 71 D C 1.229 177.606 176.300 0.128 0.000 1.120 71 D CA 0.170 54.244 54.000 0.123 0.000 0.839 71 D CB -0.347 40.505 40.800 0.086 0.000 0.932 71 D HN 0.218 nan 8.370 nan 0.000 0.509 72 G N -0.477 108.418 108.800 0.158 0.000 2.205 72 G HA2 -0.280 3.686 3.960 0.010 0.000 0.261 72 G HA3 -0.280 3.686 3.960 0.010 0.000 0.261 72 G C 0.224 175.222 174.900 0.163 0.000 0.980 72 G CA 0.253 45.436 45.100 0.137 0.000 0.632 72 G HN 0.394 nan 8.290 nan 0.000 0.533 73 V N 1.513 121.560 119.914 0.221 0.000 2.583 73 V HA 0.572 4.699 4.120 0.010 0.000 0.287 73 V C 1.268 177.569 176.094 0.345 0.000 1.051 73 V CA 0.356 62.806 62.300 0.249 0.000 1.010 73 V CB 1.607 33.562 31.823 0.221 0.000 0.988 73 V HN 0.689 nan 8.190 nan 0.000 0.478 74 S N 5.062 120.916 115.700 0.257 0.000 2.562 74 S HA 0.260 4.736 4.470 0.010 0.000 0.281 74 S C -0.385 174.377 174.600 0.269 0.000 1.333 74 S CA -0.489 57.841 58.200 0.218 0.000 1.052 74 S CB 0.238 63.538 63.200 0.165 0.000 0.884 74 S HN 0.668 nan 8.310 nan 0.000 0.506 75 L N 6.567 127.848 121.223 0.096 0.000 2.287 75 L HA 0.439 4.786 4.340 0.010 0.000 0.280 75 L C -2.331 174.665 176.870 0.211 0.000 1.055 75 L CA -2.417 52.425 54.840 0.004 0.000 0.863 75 L CB 1.065 42.782 42.059 -0.570 0.000 1.245 75 L HN 0.553 nan 8.230 nan 0.000 0.432 76 P HA 0.018 nan 4.420 nan 0.000 0.264 76 P C 0.667 178.193 177.300 0.376 0.000 1.183 76 P CA 0.184 63.437 63.100 0.257 0.000 0.763 76 P CB 0.703 32.524 31.700 0.202 0.000 0.807 77 T N 0.465 115.173 114.554 0.256 0.000 2.929 77 T HA -0.141 4.216 4.350 0.010 0.000 0.271 77 T C 0.902 175.593 174.700 -0.015 0.000 1.085 77 T CA 1.708 63.852 62.100 0.072 0.000 1.125 77 T CB -0.525 68.353 68.868 0.016 0.000 0.874 77 T HN 0.605 nan 8.240 nan 0.000 0.494 78 D N 0.634 121.108 120.400 0.123 0.000 2.388 78 D HA 0.143 4.790 4.640 0.010 0.000 0.221 78 D C 0.543 176.969 176.300 0.210 0.000 1.133 78 D CA -0.177 53.889 54.000 0.110 0.000 0.831 78 D CB -0.353 40.488 40.800 0.068 0.000 0.962 78 D HN 0.146 nan 8.370 nan 0.000 0.502 79 S N 0.228 116.143 115.700 0.358 0.000 2.558 79 S HA -0.050 4.426 4.470 0.010 0.000 0.288 79 S C 0.808 175.537 174.600 0.215 0.000 1.318 79 S CA -0.273 58.078 58.200 0.251 0.000 1.056 79 S CB 0.695 63.986 63.200 0.153 0.000 0.853 79 S HN -0.014 nan 8.310 nan 0.000 0.505 80 D N 3.554 124.020 120.400 0.110 0.000 2.378 80 D HA -0.017 4.629 4.640 0.010 0.000 0.222 80 D C 1.579 177.906 176.300 0.045 0.000 0.980 80 D CA 0.637 54.683 54.000 0.076 0.000 0.907 80 D CB -0.105 40.723 40.800 0.048 0.000 0.899 80 D HN 0.522 nan 8.370 nan 0.000 0.527 81 L N -0.904 120.312 121.223 -0.012 0.000 2.217 81 L HA -0.028 4.318 4.340 0.010 0.000 0.211 81 L C 0.688 177.478 176.870 -0.133 0.000 1.107 81 L CA 0.284 55.061 54.840 -0.104 0.000 0.783 81 L CB -0.175 41.776 42.059 -0.181 0.000 0.919 81 L HN 0.029 nan 8.230 nan 0.000 0.442 82 W N 0.396 121.672 121.300 -0.039 0.000 2.181 82 W HA 0.080 4.744 4.660 0.008 0.000 0.335 82 W C 1.121 177.588 176.519 -0.087 0.000 1.310 82 W CA -0.362 56.935 57.345 -0.080 0.000 1.226 82 W CB 0.152 29.530 29.460 -0.136 0.000 1.155 82 W HN -0.153 nan 8.180 nan 0.000 0.565 83 S N 3.491 119.314 115.700 0.205 0.000 2.589 83 S HA 0.129 4.605 4.470 0.010 0.000 0.265 83 S C -2.188 172.302 174.600 -0.185 0.000 1.342 83 S CA -1.046 57.114 58.200 -0.068 0.000 1.005 83 S CB -0.093 63.124 63.200 0.028 0.000 0.909 83 S HN 0.160 nan 8.310 nan 0.000 0.555 84 P HA 0.122 nan 4.420 nan 0.000 0.264 84 P C -0.207 176.975 177.300 -0.197 0.000 1.193 84 P CA 0.364 63.267 63.100 -0.329 0.000 0.763 84 P CB -0.233 31.213 31.700 -0.422 0.000 0.810 85 N N -0.787 117.848 118.700 -0.108 0.000 2.776 85 N HA -0.158 4.588 4.740 0.010 0.000 0.250 85 N C -0.384 175.074 175.510 -0.087 0.000 1.112 85 N CA 0.590 53.597 53.050 -0.072 0.000 0.733 85 N CB -0.758 37.721 38.487 -0.014 0.000 1.097 85 N HN 0.492 nan 8.380 nan 0.000 0.558 86 E N -0.302 119.817 120.200 -0.134 0.000 2.343 86 E HA 0.420 4.776 4.350 0.010 0.000 0.270 86 E C -2.500 173.716 176.600 -0.640 0.000 0.895 86 E CA -1.716 54.538 56.400 -0.243 0.000 0.767 86 E CB 1.750 31.454 29.700 0.007 0.000 1.248 86 E HN -0.056 nan 8.360 nan 0.000 0.440 87 P HA 0.098 nan 4.420 nan 0.000 0.274 87 P C 0.173 177.087 177.300 -0.644 0.000 1.231 87 P CA -0.108 62.371 63.100 -1.035 0.000 0.790 87 P CB 0.861 31.576 31.700 -1.641 0.000 0.951 88 S N -0.719 114.774 115.700 -0.345 0.000 2.800 88 S HA 0.137 4.613 4.470 0.010 0.000 0.266 88 S C 0.228 174.778 174.600 -0.082 0.000 1.029 88 S CA -0.462 57.658 58.200 -0.133 0.000 1.302 88 S CB -0.682 62.450 63.200 -0.114 0.000 1.212 88 S HN 0.266 nan 8.310 nan 0.000 0.683 89 N N 3.534 122.164 118.700 -0.116 0.000 2.467 89 N HA 0.456 5.202 4.740 0.010 0.000 0.262 89 N C -2.980 172.333 175.510 -0.330 0.000 1.234 89 N CA -1.201 51.657 53.050 -0.319 0.000 0.952 89 N CB -0.063 38.209 38.487 -0.359 0.000 1.158 89 N HN 0.147 nan 8.380 nan 0.000 0.463 90 P HA -0.007 nan 4.420 nan 0.000 0.262 90 P C -0.072 176.980 177.300 -0.413 0.000 1.182 90 P CA 0.294 63.036 63.100 -0.597 0.000 0.761 90 P CB 0.351 31.554 31.700 -0.828 0.000 0.795 91 Q N 1.546 121.136 119.800 -0.350 0.000 2.364 91 Q HA -0.115 4.231 4.340 0.010 0.000 0.207 91 Q C 1.674 177.582 176.000 -0.153 0.000 0.970 91 Q CA 1.476 57.064 55.803 -0.358 0.000 0.888 91 Q CB -0.231 28.179 28.738 -0.548 0.000 0.951 91 Q HN 0.577 nan 8.270 nan 0.000 0.469 92 S N -1.039 114.629 115.700 -0.054 0.000 2.489 92 S HA -0.050 4.427 4.470 0.010 0.000 0.228 92 S C 0.185 174.921 174.600 0.228 0.000 0.995 92 S CA -0.322 57.922 58.200 0.072 0.000 0.934 92 S CB -0.043 63.220 63.200 0.104 0.000 0.771 92 S HN 0.224 nan 8.310 nan 0.000 0.522 93 W N 2.639 123.914 121.300 -0.042 0.000 2.215 93 W HA 0.485 5.151 4.660 0.010 0.000 0.342 93 W C 0.490 176.990 176.519 -0.032 0.000 1.237 93 W CA -1.794 55.538 57.345 -0.022 0.000 1.283 93 W CB -0.031 29.433 29.460 0.007 0.000 1.131 93 W HN 0.202 nan 8.180 nan 0.000 0.606 94 Q N 1.724 121.642 119.800 0.198 0.000 2.307 94 Q HA 0.349 4.695 4.340 0.010 0.000 0.259 94 Q C -0.671 175.415 176.000 0.142 0.000 0.998 94 Q CA -0.077 55.778 55.803 0.088 0.000 0.923 94 Q CB 0.347 29.096 28.738 0.018 0.000 1.196 94 Q HN 0.224 nan 8.270 nan 0.000 0.416 95 L N 2.418 123.712 121.223 0.120 0.000 2.329 95 L HA 0.540 4.886 4.340 0.010 0.000 0.279 95 L C -0.648 176.304 176.870 0.136 0.000 1.014 95 L CA -0.826 54.141 54.840 0.211 0.000 0.814 95 L CB 1.626 43.896 42.059 0.351 0.000 1.257 95 L HN 0.661 nan 8.230 nan 0.000 0.424 96 c N 2.060 120.707 118.600 0.077 0.000 2.470 96 c HA 0.739 5.315 4.570 0.010 0.000 0.341 96 c C 0.127 174.312 174.090 0.159 0.000 1.190 96 c CA -0.676 55.560 56.329 -0.156 0.000 1.904 96 c CB 2.065 44.211 42.510 -0.607 0.000 2.354 96 c HN 0.490 nan 8.230 nan 0.000 0.509 97 V N 2.597 122.598 119.914 0.144 0.000 2.513 97 V HA 0.578 4.704 4.120 0.010 0.000 0.299 97 V C -0.233 176.062 176.094 0.336 0.000 1.035 97 V CA -0.322 62.067 62.300 0.148 0.000 0.889 97 V CB 1.472 33.214 31.823 -0.136 0.000 0.988 97 V HN 1.035 nan 8.190 nan 0.000 0.440 98 Q N 3.539 123.454 119.800 0.192 0.000 2.528 98 Q HA 0.753 5.099 4.340 0.010 0.000 0.289 98 Q C -1.252 174.834 176.000 0.143 0.000 1.091 98 Q CA -0.983 54.912 55.803 0.153 0.000 0.797 98 Q CB 2.564 31.239 28.738 -0.106 0.000 1.466 98 Q HN 0.583 nan 8.270 nan 0.000 0.436 99 I N 2.027 122.712 120.570 0.192 0.000 2.291 99 I HA 0.189 4.365 4.170 0.010 0.000 0.290 99 I C -1.002 175.296 176.117 0.302 0.000 1.050 99 I CA -0.434 61.002 61.300 0.228 0.000 1.245 99 I CB 0.349 38.487 38.000 0.230 0.000 1.405 99 I HN 0.575 nan 8.210 nan 0.000 0.478 100 W N 6.577 127.932 121.300 0.091 0.000 2.311 100 W HA 0.158 4.824 4.660 0.010 0.000 0.310 100 W C 1.554 178.124 176.519 0.084 0.000 1.274 100 W CA -1.197 56.197 57.345 0.081 0.000 1.215 100 W CB 1.069 30.599 29.460 0.117 0.000 1.227 100 W HN 0.683 nan 8.180 nan 0.000 0.523 101 S N 3.947 119.785 115.700 0.229 0.000 2.419 101 S HA -0.281 4.195 4.470 0.010 0.000 0.235 101 S C 1.819 176.235 174.600 -0.306 0.000 1.019 101 S CA 1.479 59.673 58.200 -0.011 0.000 0.982 101 S CB -0.265 62.944 63.200 0.015 0.000 0.789 101 S HN 0.692 nan 8.310 nan 0.000 0.490 102 K N 0.196 120.125 120.400 -0.785 0.000 2.063 102 K HA -0.140 4.187 4.320 0.010 0.000 0.208 102 K C 1.060 177.091 176.600 -0.948 0.000 1.048 102 K CA 1.768 57.412 56.287 -1.073 0.000 0.928 102 K CB -0.203 31.157 32.500 -1.901 0.000 0.713 102 K HN 0.595 nan 8.250 nan 0.000 0.442 103 Y N -1.029 118.961 120.300 -0.517 0.000 2.426 103 Y HA 0.222 4.779 4.550 0.011 0.000 0.249 103 Y C 0.175 176.002 175.900 -0.122 0.000 1.103 103 Y CA -0.171 57.770 58.100 -0.264 0.000 1.256 103 Y CB 0.484 38.817 38.460 -0.212 0.000 1.208 103 Y HN 0.161 nan 8.280 nan 0.000 0.519 104 N N 1.229 119.957 118.700 0.047 0.000 2.758 104 N HA -0.193 4.554 4.740 0.010 0.000 0.248 104 N C -1.151 174.425 175.510 0.110 0.000 1.076 104 N CA 0.200 53.297 53.050 0.079 0.000 0.696 104 N CB -0.999 37.511 38.487 0.037 0.000 0.979 104 N HN 0.273 nan 8.380 nan 0.000 0.550 105 L N 0.344 121.666 121.223 0.164 0.000 2.403 105 L HA 0.560 4.906 4.340 0.010 0.000 0.253 105 L C 0.334 177.310 176.870 0.176 0.000 1.045 105 L CA -0.976 53.944 54.840 0.133 0.000 0.845 105 L CB 1.610 43.730 42.059 0.102 0.000 1.447 105 L HN -0.057 nan 8.230 nan 0.000 0.411 106 L N 0.901 122.156 121.223 0.053 0.000 2.467 106 L HA 0.255 4.601 4.340 0.010 0.000 0.270 106 L C -0.777 176.221 176.870 0.213 0.000 1.205 106 L CA 0.426 55.246 54.840 -0.033 0.000 0.828 106 L CB 0.512 42.254 42.059 -0.529 0.000 1.101 106 L HN 0.561 nan 8.230 nan 0.000 0.479 107 D N -0.067 120.452 120.400 0.199 0.000 2.717 107 D HA 0.202 4.849 4.640 0.010 0.000 0.223 107 D C -1.651 174.745 176.300 0.160 0.000 1.240 107 D CA -0.614 53.543 54.000 0.262 0.000 0.801 107 D CB 1.542 42.442 40.800 0.167 0.000 1.556 107 D HN 0.491 nan 8.370 nan 0.000 0.462 108 D N 1.590 122.047 120.400 0.096 0.000 2.225 108 D HA 0.488 5.135 4.640 0.010 0.000 0.248 108 D C 0.216 176.539 176.300 0.039 0.000 1.096 108 D CA -0.466 53.580 54.000 0.076 0.000 0.863 108 D CB 1.492 42.321 40.800 0.049 0.000 1.156 108 D HN 0.323 nan 8.370 nan 0.000 0.450 109 V N -1.682 118.317 119.914 0.140 0.000 3.182 109 V HA 0.881 5.007 4.120 0.010 0.000 0.308 109 V C 0.627 176.898 176.094 0.295 0.000 1.240 109 V CA -0.908 61.489 62.300 0.162 0.000 1.063 109 V CB 1.107 32.980 31.823 0.084 0.000 1.076 109 V HN 0.693 nan 8.190 nan 0.000 0.446 110 G N -1.152 107.846 108.800 0.330 0.000 2.667 110 G HA2 0.322 4.288 3.960 0.010 0.000 0.250 110 G HA3 0.322 4.288 3.960 0.010 0.000 0.250 110 G C 0.536 175.580 174.900 0.242 0.000 1.212 110 G CA 0.295 45.551 45.100 0.259 0.000 0.874 110 G HN 1.173 nan 8.290 nan 0.000 0.561 111 c N 0.145 118.822 118.600 0.128 0.000 2.791 111 c HA 0.306 4.883 4.570 0.010 0.000 0.270 111 c C 2.358 176.547 174.090 0.166 0.000 1.257 111 c CA 0.043 56.428 56.329 0.093 0.000 1.699 111 c CB -0.363 42.100 42.510 -0.079 0.000 1.904 111 c HN 0.849 nan 8.230 nan 0.000 0.603 112 G N 0.506 109.412 108.800 0.176 0.000 2.939 112 G HA2 0.357 4.324 3.960 0.010 0.000 0.210 112 G HA3 0.357 4.324 3.960 0.010 0.000 0.210 112 G C 0.817 175.849 174.900 0.220 0.000 1.160 112 G CA 0.537 45.731 45.100 0.157 0.000 0.770 112 G HN 0.567 nan 8.290 nan 0.000 0.543 113 G N 0.081 109.058 108.800 0.295 0.000 2.527 113 G HA2 0.496 4.462 3.960 0.010 0.000 0.248 113 G HA3 0.496 4.462 3.960 0.010 0.000 0.248 113 G C 0.139 175.199 174.900 0.267 0.000 1.231 113 G CA 0.293 45.516 45.100 0.206 0.000 0.838 113 G HN 0.474 nan 8.290 nan 0.000 0.570 114 A N 2.238 125.133 122.820 0.125 0.000 2.409 114 A HA 0.680 5.006 4.320 0.010 0.000 0.267 114 A C 0.656 178.209 177.584 -0.053 0.000 1.127 114 A CA -0.244 51.853 52.037 0.100 0.000 0.795 114 A CB 0.337 19.359 19.000 0.037 0.000 1.061 114 A HN 0.773 nan 8.150 nan 0.000 0.502 115 R N 1.763 122.206 120.500 -0.095 0.000 2.764 115 R HA 0.490 4.837 4.340 0.010 0.000 0.270 115 R C -0.629 175.521 176.300 -0.250 0.000 1.014 115 R CA -1.077 54.792 56.100 -0.383 0.000 0.904 115 R CB 1.628 31.357 30.300 -0.951 0.000 1.236 115 R HN 0.770 nan 8.270 nan 0.000 0.466 116 R N 0.228 120.494 120.500 -0.390 0.000 2.801 116 R HA 0.365 4.711 4.340 0.010 0.000 0.273 116 R C -0.365 175.905 176.300 -0.049 0.000 1.080 116 R CA -0.255 55.634 56.100 -0.351 0.000 1.197 116 R CB 0.556 30.348 30.300 -0.847 0.000 1.109 116 R HN 0.212 nan 8.270 nan 0.000 0.535 117 V N 2.144 122.098 119.914 0.066 0.000 2.735 117 V HA 0.467 4.593 4.120 0.010 0.000 0.310 117 V C -0.311 175.907 176.094 0.207 0.000 1.061 117 V CA -0.699 61.683 62.300 0.137 0.000 0.913 117 V CB 1.969 33.695 31.823 -0.162 0.000 1.005 117 V HN 0.534 nan 8.190 nan 0.000 0.428 118 I N 3.020 123.676 120.570 0.143 0.000 2.447 118 I HA 0.527 4.703 4.170 0.010 0.000 0.287 118 I C -0.668 175.395 176.117 -0.089 0.000 1.023 118 I CA -0.151 61.098 61.300 -0.085 0.000 1.083 118 I CB 1.746 39.632 38.000 -0.190 0.000 1.245 118 I HN 0.545 nan 8.210 nan 0.000 0.434 119 c N 4.259 122.778 118.600 -0.135 0.000 2.470 119 c HA 0.733 5.310 4.570 0.010 0.000 0.341 119 c C -0.001 173.995 174.090 -0.158 0.000 1.190 119 c CA -0.540 55.743 56.329 -0.077 0.000 1.904 119 c CB 1.414 43.933 42.510 0.015 0.000 2.354 119 c HN 0.865 nan 8.230 nan 0.000 0.509 120 E N 0.781 120.918 120.200 -0.106 0.000 2.392 120 E HA 0.696 5.052 4.350 0.010 0.000 0.269 120 E C -1.424 175.178 176.600 0.004 0.000 0.924 120 E CA -0.877 55.464 56.400 -0.098 0.000 0.784 120 E CB 1.908 31.495 29.700 -0.188 0.000 1.292 120 E HN 0.651 nan 8.360 nan 0.000 0.447 121 K N 1.800 122.252 120.400 0.086 0.000 2.656 121 K HA 0.118 4.444 4.320 0.010 0.000 0.253 121 K C -1.381 175.304 176.600 0.142 0.000 1.002 121 K CA -0.434 55.906 56.287 0.089 0.000 0.880 121 K CB 1.778 34.296 32.500 0.031 0.000 1.232 121 K HN 0.693 nan 8.250 nan 0.000 0.456 122 E N 4.398 124.666 120.200 0.114 0.000 2.413 122 E HA 0.089 4.445 4.350 0.010 0.000 0.263 122 E C -1.134 175.393 176.600 -0.122 0.000 1.015 122 E CA -0.062 56.273 56.400 -0.109 0.000 0.916 122 E CB 0.597 30.214 29.700 -0.138 0.000 0.947 122 E HN 0.450 nan 8.360 nan 0.000 0.440 123 L N 3.482 124.586 121.223 -0.199 0.000 2.333 123 L HA 0.513 4.860 4.340 0.010 0.000 0.280 123 L C 0.219 177.011 176.870 -0.130 0.000 1.004 123 L CA -0.311 54.456 54.840 -0.122 0.000 0.820 123 L CB 1.462 43.464 42.059 -0.095 0.000 1.247 123 L HN 0.782 nan 8.230 nan 0.000 0.416 124 D N 0.000 120.347 120.400 -0.089 0.000 6.856 124 D HA 0.000 4.646 4.640 0.010 0.000 0.175 124 D CA 0.000 53.953 54.000 -0.079 0.000 0.868 124 D CB 0.000 nan 40.800 nan 0.000 0.688 124 D HN 0.000 nan 8.370 nan 0.000 0.683