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 1y1v_1_H DATA FIRST_RESID 2 DATA SEQUENCE SNTLFDDIFQ VSEVDPGRYN KVCRIEAAST TQDQCKLTLD INVELFPVAA DATA SEQUENCE QDSLTVTIAS SLXXXXXXXX XXXXTRSWRP PQAGDRSLAD DYDYVMYGTA DATA SEQUENCE YKFEEVSKDL IAVYYSFGGL LMRLEGNYRN LNNLKQENAY LLIRR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.596 174.600 -0.007 0.000 1.055 2 S CA 0.000 58.191 58.200 -0.016 0.000 1.107 2 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 3 N N 0.919 119.618 118.700 -0.002 0.000 3.369 3 N HA 0.694 5.434 4.740 -0.000 0.000 0.362 3 N C -0.801 174.717 175.510 0.014 0.000 1.523 3 N CA -0.245 52.813 53.050 0.013 0.000 0.684 3 N CB 1.588 40.092 38.487 0.029 0.000 1.796 3 N HN 0.329 nan 8.380 nan 0.000 0.641 4 T N 0.381 114.956 114.554 0.036 0.000 2.901 4 T HA 0.557 4.907 4.350 -0.000 0.000 0.293 4 T C 0.622 175.373 174.700 0.085 0.000 1.084 4 T CA -0.428 61.703 62.100 0.051 0.000 1.008 4 T CB 1.699 70.600 68.868 0.055 0.000 1.170 4 T HN 0.262 nan 8.240 nan 0.000 0.509 5 L N 0.173 121.471 121.223 0.124 0.000 3.217 5 L HA 0.561 4.901 4.340 -0.000 0.000 0.288 5 L C -0.888 176.159 176.870 0.295 0.000 1.202 5 L CA 0.039 54.985 54.840 0.177 0.000 1.027 5 L CB 0.730 42.891 42.059 0.170 0.000 1.427 5 L HN 0.551 nan 8.230 nan 0.000 0.600 6 F N -0.177 119.821 119.950 0.080 0.000 2.714 6 F HA 0.432 4.959 4.527 0.000 0.000 0.313 6 F C -2.091 173.779 175.800 0.117 0.000 1.104 6 F CA -0.868 57.196 58.000 0.107 0.000 1.005 6 F CB 1.385 40.431 39.000 0.076 0.000 1.268 6 F HN -0.258 nan 8.300 nan 0.000 0.449 7 D N 3.439 123.468 120.400 -0.618 0.000 2.857 7 D HA 0.546 5.186 4.640 -0.000 0.000 0.227 7 D C -1.783 174.226 176.300 -0.484 0.000 1.192 7 D CA 0.186 54.004 54.000 -0.303 0.000 0.857 7 D CB 2.744 43.460 40.800 -0.139 0.000 1.645 7 D HN 0.733 nan 8.370 nan 0.000 0.482 8 D N 0.225 120.571 120.400 -0.090 0.000 2.995 8 D HA 0.342 4.982 4.640 -0.000 0.000 0.303 8 D C -1.524 174.854 176.300 0.130 0.000 1.226 8 D CA -0.413 53.546 54.000 -0.069 0.000 0.727 8 D CB 0.679 41.366 40.800 -0.189 0.000 1.263 8 D HN 0.278 nan 8.370 nan 0.000 0.442 9 I N 1.200 121.742 120.570 -0.045 0.000 2.582 9 I HA 0.581 4.751 4.170 -0.000 0.000 0.292 9 I C -0.938 175.161 176.117 -0.029 0.000 1.066 9 I CA -0.677 60.699 61.300 0.126 0.000 1.053 9 I CB 1.451 39.483 38.000 0.054 0.000 1.241 9 I HN 0.193 nan 8.210 nan 0.000 0.421 10 F N 2.328 122.324 119.950 0.076 0.000 2.631 10 F HA 0.587 5.114 4.527 0.000 0.000 0.328 10 F C -0.076 175.753 175.800 0.049 0.000 1.067 10 F CA -0.901 57.137 58.000 0.063 0.000 0.969 10 F CB 1.489 40.527 39.000 0.064 0.000 1.332 10 F HN 0.330 nan 8.300 nan 0.000 0.490 11 Q N 1.086 121.026 119.800 0.233 0.000 2.310 11 Q HA 0.568 4.908 4.340 -0.000 0.000 0.270 11 Q C -1.588 174.483 176.000 0.118 0.000 1.025 11 Q CA -0.745 55.140 55.803 0.137 0.000 0.772 11 Q CB 1.998 30.785 28.738 0.082 0.000 1.253 11 Q HN 0.555 nan 8.270 nan 0.000 0.450 12 V N 3.412 123.379 119.914 0.089 0.000 2.509 12 V HA -0.062 4.058 4.120 -0.000 0.000 0.297 12 V C 1.325 177.447 176.094 0.046 0.000 1.014 12 V CA 1.124 63.459 62.300 0.059 0.000 1.127 12 V CB 0.709 32.553 31.823 0.035 0.000 0.925 12 V HN 0.982 nan 8.190 nan 0.000 0.480 13 S N 2.381 118.106 115.700 0.042 0.000 2.478 13 S HA 0.155 4.625 4.470 -0.000 0.000 0.222 13 S C 0.441 175.054 174.600 0.021 0.000 1.008 13 S CA 0.495 58.714 58.200 0.032 0.000 0.928 13 S CB 0.243 63.462 63.200 0.033 0.000 0.781 13 S HN 0.900 nan 8.310 nan 0.000 0.518 14 E N -1.056 119.155 120.200 0.018 0.000 2.382 14 E HA 0.389 4.739 4.350 -0.000 0.000 0.280 14 E C -2.327 174.278 176.600 0.008 0.000 1.161 14 E CA -0.625 55.781 56.400 0.011 0.000 0.905 14 E CB 1.316 31.022 29.700 0.009 0.000 1.268 14 E HN 0.031 nan 8.360 nan 0.000 0.426 15 V N 2.279 122.197 119.914 0.005 0.000 2.487 15 V HA 0.373 4.493 4.120 -0.000 0.000 0.298 15 V C -1.059 175.039 176.094 0.007 0.000 1.028 15 V CA -0.528 61.776 62.300 0.006 0.000 0.860 15 V CB 1.663 33.486 31.823 0.001 0.000 0.991 15 V HN 0.648 nan 8.190 nan 0.000 0.427 16 D N 6.502 126.908 120.400 0.010 0.000 2.453 16 D HA 0.474 5.114 4.640 -0.000 0.000 0.238 16 D C -2.400 173.905 176.300 0.009 0.000 1.088 16 D CA -1.578 52.424 54.000 0.003 0.000 0.854 16 D CB 2.238 43.034 40.800 -0.006 0.000 1.076 16 D HN 0.315 nan 8.370 nan 0.000 0.533 17 P HA 0.265 nan 4.420 nan 0.000 0.213 17 P C 0.315 177.599 177.300 -0.027 0.000 1.861 17 P CA -0.515 62.601 63.100 0.027 0.000 1.076 17 P CB 0.552 32.275 31.700 0.038 0.000 1.867 18 G N 3.115 111.845 108.800 -0.117 0.000 2.789 18 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.281 18 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.281 18 G C 0.801 175.519 174.900 -0.303 0.000 0.708 18 G CA -0.312 44.658 45.100 -0.216 0.000 2.067 18 G HN 0.280 nan 8.290 nan 0.000 0.554 19 R N -0.526 119.909 120.500 -0.108 0.000 3.951 19 R HA -0.180 4.160 4.340 -0.000 0.000 0.352 19 R C -0.665 175.738 176.300 0.172 0.000 1.178 19 R CA 0.920 57.011 56.100 -0.015 0.000 0.949 19 R CB -2.379 27.892 30.300 -0.048 0.000 1.452 19 R HN 0.743 nan 8.270 nan 0.000 0.540 20 Y N 0.569 120.874 120.300 0.008 0.000 2.593 20 Y HA 0.207 4.757 4.550 -0.000 0.000 0.331 20 Y C 1.387 177.293 175.900 0.010 0.000 0.986 20 Y CA -0.970 57.136 58.100 0.010 0.000 1.262 20 Y CB 0.756 39.224 38.460 0.014 0.000 1.098 20 Y HN -0.094 nan 8.280 nan 0.000 0.506 21 N N 2.103 120.893 118.700 0.151 0.000 2.348 21 N HA -0.134 4.606 4.740 -0.000 0.000 0.185 21 N C 0.913 176.456 175.510 0.054 0.000 1.019 21 N CA 1.350 54.447 53.050 0.078 0.000 0.880 21 N CB 0.235 38.752 38.487 0.049 0.000 0.965 21 N HN 0.608 nan 8.380 nan 0.000 0.437 22 K N -0.320 120.105 120.400 0.042 0.000 2.412 22 K HA 0.238 4.558 4.320 -0.000 0.000 0.202 22 K C -0.248 176.374 176.600 0.037 0.000 1.102 22 K CA 0.124 56.422 56.287 0.019 0.000 1.027 22 K CB 1.723 34.213 32.500 -0.018 0.000 0.931 22 K HN -0.138 nan 8.250 nan 0.000 0.557 23 V N 1.060 121.016 119.914 0.070 0.000 2.841 23 V HA 0.312 4.432 4.120 -0.000 0.000 0.310 23 V C -0.999 175.198 176.094 0.171 0.000 1.090 23 V CA -0.937 61.425 62.300 0.104 0.000 0.930 23 V CB 2.238 34.099 31.823 0.062 0.000 1.014 23 V HN 0.114 nan 8.190 nan 0.000 0.425 24 C N 3.406 122.785 119.300 0.131 0.000 2.482 24 C HA 0.581 5.041 4.460 -0.000 0.000 0.317 24 C C 0.171 175.213 174.990 0.086 0.000 1.197 24 C CA -0.954 58.128 59.018 0.107 0.000 1.432 24 C CB 1.425 29.205 27.740 0.066 0.000 2.062 24 C HN 0.977 nan 8.230 nan 0.000 0.471 25 R N 2.525 123.072 120.500 0.078 0.000 2.438 25 R HA 0.646 4.986 4.340 -0.000 0.000 0.287 25 R C -1.063 175.254 176.300 0.027 0.000 1.077 25 R CA 0.082 56.215 56.100 0.056 0.000 1.034 25 R CB 0.364 30.698 30.300 0.057 0.000 0.993 25 R HN 0.770 nan 8.270 nan 0.000 0.459 26 I N 3.366 123.941 120.570 0.009 0.000 2.569 26 I HA 0.266 4.436 4.170 -0.000 0.000 0.296 26 I C -0.573 175.534 176.117 -0.018 0.000 1.028 26 I CA -0.749 60.548 61.300 -0.004 0.000 1.082 26 I CB 2.305 40.297 38.000 -0.012 0.000 1.264 26 I HN 0.640 nan 8.210 nan 0.000 0.429 27 E N 4.745 124.942 120.200 -0.005 0.000 2.210 27 E HA 0.797 5.147 4.350 -0.000 0.000 0.266 27 E C -1.182 175.432 176.600 0.022 0.000 0.883 27 E CA -0.767 55.633 56.400 -0.001 0.000 0.761 27 E CB 2.616 32.323 29.700 0.010 0.000 1.156 27 E HN 0.639 nan 8.360 nan 0.000 0.412 28 A N 1.550 124.397 122.820 0.046 0.000 2.594 28 A HA 0.796 5.116 4.320 -0.000 0.000 0.295 28 A C -1.370 176.359 177.584 0.242 0.000 1.071 28 A CA -0.571 51.540 52.037 0.123 0.000 0.685 28 A CB 1.570 20.649 19.000 0.132 0.000 1.285 28 A HN 0.618 nan 8.150 nan 0.000 0.405 29 A N 0.471 123.422 122.820 0.218 0.000 2.294 29 A HA 0.814 5.134 4.320 -0.000 0.000 0.330 29 A C 0.620 178.276 177.584 0.120 0.000 1.133 29 A CA 0.231 52.379 52.037 0.184 0.000 0.836 29 A CB 0.840 19.889 19.000 0.083 0.000 1.190 29 A HN 1.925 nan 8.150 nan 0.000 0.492 30 S N -0.488 115.158 115.700 -0.090 0.000 2.624 30 S HA 0.378 4.848 4.470 -0.000 0.000 0.263 30 S C 0.465 174.945 174.600 -0.201 0.000 1.287 30 S CA 0.288 58.234 58.200 -0.423 0.000 0.990 30 S CB 0.442 63.362 63.200 -0.466 0.000 0.950 30 S HN 0.679 nan 8.310 nan 0.000 0.561 31 T N 2.669 117.091 114.554 -0.219 0.000 3.275 31 T HA 0.345 4.695 4.350 -0.000 0.000 0.265 31 T C 0.159 174.796 174.700 -0.105 0.000 0.978 31 T CA -0.387 61.645 62.100 -0.113 0.000 0.923 31 T CB -0.039 68.781 68.868 -0.081 0.000 1.126 31 T HN 0.671 nan 8.240 nan 0.000 0.538 32 T N 0.149 114.637 114.554 -0.109 0.000 3.277 32 T HA 0.177 4.527 4.350 -0.000 0.000 0.136 32 T C -0.490 174.184 174.700 -0.043 0.000 0.874 32 T CA -0.508 61.544 62.100 -0.080 0.000 0.823 32 T CB 0.203 69.011 68.868 -0.099 0.000 1.493 32 T HN 0.047 nan 8.240 nan 0.000 0.296 33 Q N 2.501 122.293 119.800 -0.013 0.000 2.279 33 Q HA 0.321 4.661 4.340 -0.000 0.000 0.256 33 Q C -0.261 175.748 176.000 0.015 0.000 0.937 33 Q CA -0.064 55.753 55.803 0.023 0.000 0.933 33 Q CB 0.609 29.402 28.738 0.092 0.000 1.189 33 Q HN 0.327 nan 8.270 nan 0.000 0.417 34 D N 2.476 122.883 120.400 0.011 0.000 2.348 34 D HA -0.097 4.543 4.640 -0.000 0.000 0.248 34 D C 0.336 176.648 176.300 0.020 0.000 1.142 34 D CA 0.694 54.701 54.000 0.011 0.000 0.904 34 D CB 0.442 41.246 40.800 0.008 0.000 0.901 34 D HN 0.617 nan 8.370 nan 0.000 0.523 35 Q N -0.561 119.258 119.800 0.031 0.000 2.423 35 Q HA 0.071 4.411 4.340 -0.000 0.000 0.231 35 Q C 0.939 176.957 176.000 0.032 0.000 0.894 35 Q CA 0.032 55.854 55.803 0.031 0.000 0.938 35 Q CB 0.730 29.492 28.738 0.040 0.000 1.079 35 Q HN 0.123 nan 8.270 nan 0.000 0.552 36 C N 3.354 122.683 119.300 0.049 0.000 2.595 36 C HA 0.224 4.684 4.460 -0.000 0.000 0.374 36 C C -0.051 175.002 174.990 0.105 0.000 1.250 36 C CA -0.172 58.890 59.018 0.073 0.000 1.595 36 C CB -1.330 26.470 27.740 0.101 0.000 2.257 36 C HN 0.181 nan 8.230 nan 0.000 0.568 37 K N 3.892 124.350 120.400 0.098 0.000 2.238 37 K HA 0.811 5.131 4.320 -0.000 0.000 0.239 37 K C -1.109 175.564 176.600 0.122 0.000 0.987 37 K CA -0.798 55.557 56.287 0.113 0.000 0.857 37 K CB 1.793 34.317 32.500 0.040 0.000 1.154 37 K HN 0.483 nan 8.250 nan 0.000 0.439 38 L N 0.171 121.453 121.223 0.097 0.000 2.455 38 L HA 0.462 4.802 4.340 -0.000 0.000 0.264 38 L C -1.574 175.252 176.870 -0.075 0.000 0.968 38 L CA 0.087 54.898 54.840 -0.048 0.000 0.827 38 L CB 2.483 44.409 42.059 -0.221 0.000 1.317 38 L HN 0.615 nan 8.230 nan 0.000 0.407 39 T N 5.521 120.009 114.554 -0.110 0.000 2.890 39 T HA 0.735 5.085 4.350 -0.000 0.000 0.295 39 T C -1.427 173.232 174.700 -0.068 0.000 0.993 39 T CA -0.261 61.801 62.100 -0.063 0.000 0.979 39 T CB 1.187 70.037 68.868 -0.031 0.000 0.967 39 T HN 0.586 nan 8.240 nan 0.000 0.441 40 L N 2.743 123.932 121.223 -0.056 0.000 2.588 40 L HA 0.484 4.824 4.340 -0.000 0.000 0.263 40 L C -1.355 175.501 176.870 -0.024 0.000 0.935 40 L CA -0.448 54.364 54.840 -0.047 0.000 0.891 40 L CB 1.810 43.785 42.059 -0.141 0.000 1.318 40 L HN 0.476 nan 8.230 nan 0.000 0.409 41 D N 4.796 125.214 120.400 0.029 0.000 2.382 41 D HA 0.503 5.143 4.640 -0.000 0.000 0.240 41 D C -0.393 175.898 176.300 -0.016 0.000 1.146 41 D CA 0.633 54.662 54.000 0.048 0.000 0.897 41 D CB 1.601 42.463 40.800 0.105 0.000 1.197 41 D HN 0.483 nan 8.370 nan 0.000 0.432 42 I N 1.298 121.888 120.570 0.032 0.000 2.787 42 I HA 0.005 4.175 4.170 -0.000 0.000 0.294 42 I C -0.324 175.916 176.117 0.206 0.000 1.365 42 I CA -0.793 60.541 61.300 0.056 0.000 1.029 42 I CB 2.446 40.455 38.000 0.014 0.000 1.313 42 I HN 0.162 nan 8.210 nan 0.000 0.431 43 N N 5.015 123.945 118.700 0.382 0.000 2.400 43 N HA 0.075 4.815 4.740 -0.000 0.000 0.267 43 N C 0.213 175.853 175.510 0.216 0.000 1.208 43 N CA 0.156 53.350 53.050 0.240 0.000 0.951 43 N CB 1.117 39.694 38.487 0.150 0.000 1.227 43 N HN 0.387 nan 8.380 nan 0.000 0.488 44 V N 3.252 123.244 119.914 0.130 0.000 3.544 44 V HA 0.014 4.134 4.120 -0.000 0.000 0.304 44 V C 1.658 177.777 176.094 0.042 0.000 1.256 44 V CA 0.608 62.955 62.300 0.078 0.000 1.232 44 V CB -0.831 31.021 31.823 0.048 0.000 1.065 44 V HN 0.683 nan 8.190 nan 0.000 0.423 45 E N -0.193 120.033 120.200 0.043 0.000 2.391 45 E HA 0.161 4.511 4.350 -0.000 0.000 0.206 45 E C 1.741 178.348 176.600 0.012 0.000 0.851 45 E CA 0.053 56.463 56.400 0.017 0.000 1.059 45 E CB 0.419 30.122 29.700 0.006 0.000 1.065 45 E HN 0.568 nan 8.360 nan 0.000 0.512 46 L N 0.029 121.255 121.223 0.006 0.000 2.513 46 L HA 0.268 4.608 4.340 -0.000 0.000 0.222 46 L C 0.145 177.065 176.870 0.083 0.000 1.096 46 L CA 0.091 54.918 54.840 -0.021 0.000 0.857 46 L CB 0.566 42.541 42.059 -0.140 0.000 1.026 46 L HN 0.056 nan 8.230 nan 0.000 0.469 47 F N 1.666 121.576 119.950 -0.066 0.000 3.065 47 F HA 0.483 5.010 4.527 -0.000 0.000 0.383 47 F C -2.775 173.071 175.800 0.076 0.000 1.259 47 F CA -2.537 55.474 58.000 0.018 0.000 1.217 47 F CB 0.634 39.688 39.000 0.088 0.000 2.042 47 F HN -0.232 nan 8.300 nan 0.000 0.641 48 P HA 0.289 nan 4.420 nan 0.000 0.269 48 P C -1.147 175.890 177.300 -0.438 0.000 1.217 48 P CA -0.000 62.964 63.100 -0.227 0.000 0.783 48 P CB 1.139 32.757 31.700 -0.137 0.000 0.898 49 V N 0.784 120.544 119.914 -0.257 0.000 2.777 49 V HA 0.634 4.754 4.120 -0.000 0.000 0.306 49 V C -0.415 175.611 176.094 -0.112 0.000 1.112 49 V CA -0.733 61.427 62.300 -0.233 0.000 0.917 49 V CB 1.975 33.688 31.823 -0.183 0.000 1.018 49 V HN 0.685 nan 8.190 nan 0.000 0.426 50 A N 3.086 125.853 122.820 -0.088 0.000 2.340 50 A HA 0.955 5.275 4.320 -0.000 0.000 0.331 50 A C 0.356 177.925 177.584 -0.026 0.000 1.140 50 A CA -0.094 51.915 52.037 -0.047 0.000 0.801 50 A CB 1.414 20.390 19.000 -0.040 0.000 1.234 50 A HN 1.765 nan 8.150 nan 0.000 0.469 51 A N 1.438 124.250 122.820 -0.013 0.000 2.587 51 A HA 0.368 4.688 4.320 -0.000 0.000 0.233 51 A C 0.498 178.086 177.584 0.006 0.000 1.049 51 A CA 0.951 52.988 52.037 -0.000 0.000 0.754 51 A CB -0.585 18.416 19.000 0.002 0.000 0.977 51 A HN 1.250 nan 8.150 nan 0.000 0.509 52 Q N 0.616 120.426 119.800 0.017 0.000 2.401 52 Q HA -0.142 4.198 4.340 -0.000 0.000 0.355 52 Q C -1.014 175.000 176.000 0.024 0.000 1.355 52 Q CA 1.078 56.895 55.803 0.024 0.000 0.971 52 Q CB -0.925 27.825 28.738 0.018 0.000 1.102 52 Q HN 0.838 nan 8.270 nan 0.000 0.309 53 D N 0.037 120.460 120.400 0.038 0.000 2.570 53 D HA 0.315 4.955 4.640 -0.000 0.000 0.244 53 D C -0.500 175.843 176.300 0.073 0.000 1.178 53 D CA -0.437 53.589 54.000 0.043 0.000 0.881 53 D CB 1.591 42.407 40.800 0.027 0.000 1.453 53 D HN 0.266 nan 8.370 nan 0.000 0.447 54 S N 0.704 116.452 115.700 0.079 0.000 2.543 54 S HA 0.514 4.984 4.470 -0.000 0.000 0.299 54 S C 0.122 174.805 174.600 0.138 0.000 1.125 54 S CA -0.753 57.507 58.200 0.100 0.000 1.098 54 S CB -0.116 63.127 63.200 0.072 0.000 1.063 54 S HN 0.250 nan 8.310 nan 0.000 0.493 55 L N 2.550 123.881 121.223 0.181 0.000 2.343 55 L HA 0.517 4.857 4.340 -0.000 0.000 0.275 55 L C 0.173 177.194 176.870 0.253 0.000 1.056 55 L CA -0.517 54.452 54.840 0.216 0.000 0.804 55 L CB 1.578 43.758 42.059 0.202 0.000 1.203 55 L HN 0.472 nan 8.230 nan 0.000 0.440 56 T N 1.885 116.579 114.554 0.234 0.000 2.770 56 T HA 0.508 4.858 4.350 -0.000 0.000 0.283 56 T C -0.281 174.581 174.700 0.270 0.000 0.988 56 T CA -0.432 61.823 62.100 0.258 0.000 0.957 56 T CB 1.687 70.680 68.868 0.208 0.000 0.930 56 T HN 0.177 nan 8.240 nan 0.000 0.443 57 V N 3.739 123.852 119.914 0.332 0.000 2.513 57 V HA 0.763 4.883 4.120 -0.000 0.000 0.299 57 V C 0.157 176.444 176.094 0.322 0.000 1.035 57 V CA -0.592 61.857 62.300 0.248 0.000 0.889 57 V CB 1.971 33.878 31.823 0.141 0.000 0.988 57 V HN 1.050 nan 8.190 nan 0.000 0.440 58 T N 3.722 118.382 114.554 0.177 0.000 2.812 58 T HA 0.724 5.074 4.350 -0.000 0.000 0.294 58 T C 0.040 174.790 174.700 0.083 0.000 1.159 58 T CA -0.372 61.830 62.100 0.170 0.000 1.008 58 T CB 2.227 71.126 68.868 0.053 0.000 1.289 58 T HN 0.379 nan 8.240 nan 0.000 0.514 59 I N -0.233 120.399 120.570 0.104 0.000 2.601 59 I HA 0.619 4.789 4.170 -0.000 0.000 0.302 59 I C -0.134 176.033 176.117 0.083 0.000 0.536 59 I CA -0.486 60.864 61.300 0.084 0.000 3.137 59 I CB 0.009 38.061 38.000 0.086 0.000 1.543 59 I HN 0.942 nan 8.210 nan 0.000 0.537 60 A N 1.233 124.117 122.820 0.106 0.000 2.438 60 A HA -0.108 4.212 4.320 -0.000 0.000 0.686 60 A C 0.139 177.754 177.584 0.051 0.000 0.140 60 A CA 0.305 52.378 52.037 0.060 0.000 0.026 60 A CB -1.300 17.697 19.000 -0.005 0.000 3.973 60 A HN 0.963 nan 8.150 nan 0.000 0.548 61 S N 0.216 115.922 115.700 0.009 0.000 2.312 61 S HA 0.691 5.161 4.470 -0.000 0.000 0.211 61 S C 0.042 174.538 174.600 -0.174 0.000 1.315 61 S CA 0.944 59.144 58.200 -0.000 0.000 1.267 61 S CB -0.607 62.648 63.200 0.091 0.000 1.072 61 S HN 2.590 nan 8.310 nan 0.000 0.490 62 S N 0.598 116.024 115.700 -0.457 0.000 2.682 62 S HA 0.527 4.997 4.470 -0.000 0.000 0.280 62 S C -0.387 173.850 174.600 -0.605 0.000 1.207 62 S CA -1.145 56.776 58.200 -0.465 0.000 0.987 62 S CB -0.501 62.579 63.200 -0.200 0.000 1.263 62 S HN 0.581 nan 8.310 nan 0.000 0.494 77 R N 1.046 121.607 120.500 0.102 0.000 1.168 77 R HA -0.096 4.244 4.340 -0.000 0.000 0.418 77 R C 0.416 176.792 176.300 0.127 0.000 1.353 77 R CA 0.489 56.645 56.100 0.093 0.000 1.272 77 R CB -0.965 29.381 30.300 0.076 0.000 3.598 77 R HN 0.777 nan 8.270 nan 0.000 0.493 78 S N 2.135 117.903 115.700 0.113 0.000 2.537 78 S HA -0.012 4.458 4.470 -0.000 0.000 0.280 78 S C 0.098 174.822 174.600 0.206 0.000 1.335 78 S CA -0.021 58.271 58.200 0.152 0.000 1.025 78 S CB 0.530 63.795 63.200 0.108 0.000 0.836 78 S HN 0.514 nan 8.310 nan 0.000 0.523 79 W N 2.878 124.209 121.300 0.053 0.000 2.322 79 W HA 0.447 5.107 4.660 -0.000 0.000 0.307 79 W C 0.110 176.655 176.519 0.043 0.000 1.220 79 W CA -1.046 56.334 57.345 0.058 0.000 1.210 79 W CB 0.566 30.066 29.460 0.066 0.000 1.223 79 W HN 0.647 nan 8.180 nan 0.000 0.511 80 R N 7.342 127.455 120.500 -0.645 0.000 2.221 80 R HA 0.231 4.571 4.340 -0.000 0.000 0.327 80 R C -1.644 173.942 176.300 -1.191 0.000 1.033 80 R CA -1.335 54.348 56.100 -0.695 0.000 0.887 80 R CB 0.788 30.884 30.300 -0.340 0.000 1.057 80 R HN 0.359 nan 8.270 nan 0.000 0.455 81 P HA -0.113 nan 4.420 nan 0.000 0.296 81 P C -1.668 175.388 177.300 -0.406 0.000 1.407 81 P CA -0.039 62.571 63.100 -0.817 0.000 0.793 81 P CB -0.394 31.068 31.700 -0.397 0.000 1.675 82 P HA -0.068 nan 4.420 nan 0.000 0.224 82 P C 0.518 177.758 177.300 -0.099 0.000 1.190 82 P CA 0.758 63.801 63.100 -0.095 0.000 0.644 82 P CB -0.226 31.448 31.700 -0.042 0.000 0.895 83 Q N -1.793 117.968 119.800 -0.065 0.000 2.645 83 Q HA -0.275 4.065 4.340 -0.000 0.000 0.188 83 Q C 1.582 177.558 176.000 -0.039 0.000 2.862 83 Q CA 1.585 57.356 55.803 -0.055 0.000 0.227 83 Q CB -2.487 26.207 28.738 -0.074 0.000 0.207 83 Q HN 0.490 nan 8.270 nan 0.000 0.418 84 A N 1.173 123.967 122.820 -0.043 0.000 2.265 84 A HA 0.158 4.478 4.320 -0.000 0.000 0.203 84 A C 1.654 179.233 177.584 -0.008 0.000 1.285 84 A CA 1.324 53.347 52.037 -0.024 0.000 0.839 84 A CB -0.968 18.020 19.000 -0.021 0.000 0.758 84 A HN 0.625 nan 8.150 nan 0.000 0.502 85 G N -1.188 107.607 108.800 -0.009 0.000 2.564 85 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.216 85 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.216 85 G C 0.730 175.631 174.900 0.002 0.000 1.124 85 G CA 0.980 46.080 45.100 0.001 0.000 0.764 85 G HN 0.498 nan 8.290 nan 0.000 0.550 86 D N -1.234 119.165 120.400 -0.002 0.000 2.636 86 D HA 0.183 4.823 4.640 -0.000 0.000 0.270 86 D C 0.940 177.239 176.300 -0.002 0.000 1.430 86 D CA -0.232 53.767 54.000 -0.001 0.000 0.796 86 D CB 0.818 41.616 40.800 -0.004 0.000 1.117 86 D HN 0.215 nan 8.370 nan 0.000 0.480 87 R N -0.349 120.150 120.500 -0.001 0.000 3.112 87 R HA 0.460 4.800 4.340 -0.000 0.000 0.227 87 R C 0.508 176.811 176.300 0.005 0.000 1.519 87 R CA -0.629 55.470 56.100 -0.002 0.000 1.051 87 R CB 0.660 30.956 30.300 -0.008 0.000 1.652 87 R HN -0.047 nan 8.270 nan 0.000 0.517 88 S N 0.316 116.019 115.700 0.004 0.000 2.559 88 S HA 0.124 4.594 4.470 -0.000 0.000 0.282 88 S C 0.105 174.717 174.600 0.020 0.000 1.336 88 S CA -0.062 58.143 58.200 0.008 0.000 1.037 88 S CB 0.137 63.337 63.200 -0.001 0.000 0.853 88 S HN 0.428 nan 8.310 nan 0.000 0.523 89 L N 0.417 121.656 121.223 0.027 0.000 2.338 89 L HA 0.302 4.641 4.340 -0.000 0.000 0.264 89 L C 0.245 177.155 176.870 0.066 0.000 1.502 89 L CA -0.459 54.409 54.840 0.047 0.000 0.751 89 L CB 0.224 42.311 42.059 0.048 0.000 0.926 89 L HN 0.890 nan 8.230 nan 0.000 0.528 90 A N 0.621 123.476 122.820 0.057 0.000 2.900 90 A HA 0.135 4.455 4.320 -0.000 0.000 0.246 90 A C 0.894 178.574 177.584 0.160 0.000 1.725 90 A CA 0.411 52.505 52.037 0.095 0.000 1.400 90 A CB -0.602 18.416 19.000 0.031 0.000 0.973 90 A HN 0.633 nan 8.150 nan 0.000 0.635 91 D N -0.912 119.597 120.400 0.181 0.000 2.670 91 D HA -0.002 4.638 4.640 -0.000 0.000 0.255 91 D C -0.447 176.007 176.300 0.256 0.000 1.286 91 D CA -0.248 53.887 54.000 0.225 0.000 0.830 91 D CB -0.106 40.774 40.800 0.133 0.000 1.065 91 D HN 0.243 nan 8.370 nan 0.000 0.486 92 D N 0.447 120.998 120.400 0.252 0.000 2.379 92 D HA -0.046 4.594 4.640 -0.000 0.000 0.243 92 D C -0.073 176.126 176.300 -0.169 0.000 1.088 92 D CA 0.545 54.541 54.000 -0.006 0.000 0.925 92 D CB 0.103 40.825 40.800 -0.130 0.000 0.888 92 D HN 0.400 nan 8.370 nan 0.000 0.529 93 Y N -0.243 120.057 120.300 -0.001 0.000 2.862 93 Y HA 0.267 4.817 4.550 -0.000 0.000 0.347 93 Y C 1.563 177.433 175.900 -0.050 0.000 1.234 93 Y CA -0.933 57.155 58.100 -0.021 0.000 1.204 93 Y CB 0.624 39.068 38.460 -0.026 0.000 1.464 93 Y HN -0.282 nan 8.280 nan 0.000 0.710 94 D N -2.218 118.222 120.400 0.067 0.000 2.449 94 D HA 0.040 4.680 4.640 -0.000 0.000 0.255 94 D C -1.065 175.081 176.300 -0.257 0.000 1.121 94 D CA 0.463 54.401 54.000 -0.102 0.000 0.830 94 D CB 1.053 41.780 40.800 -0.123 0.000 1.280 94 D HN 0.376 nan 8.370 nan 0.000 0.522 95 Y N 1.266 121.317 120.300 -0.415 0.000 2.386 95 Y HA 0.413 4.963 4.550 -0.000 0.000 0.334 95 Y C -1.527 174.223 175.900 -0.251 0.000 1.002 95 Y CA -0.726 57.127 58.100 -0.412 0.000 1.068 95 Y CB 1.928 39.981 38.460 -0.678 0.000 1.203 95 Y HN -0.387 nan 8.280 nan 0.000 0.443 96 V N 7.334 127.376 119.914 0.214 0.000 2.555 96 V HA 0.299 4.419 4.120 -0.000 0.000 0.283 96 V C -0.354 175.791 176.094 0.084 0.000 1.020 96 V CA -0.619 61.729 62.300 0.080 0.000 0.883 96 V CB 1.115 32.966 31.823 0.048 0.000 1.030 96 V HN 0.870 nan 8.190 nan 0.000 0.448 97 M N 3.131 122.721 119.600 -0.018 0.000 2.686 97 M HA 0.713 5.193 4.480 -0.000 0.000 0.262 97 M C -0.921 175.437 176.300 0.097 0.000 1.139 97 M CA -0.891 54.375 55.300 -0.057 0.000 0.928 97 M CB 1.512 33.837 32.600 -0.458 0.000 1.482 97 M HN 0.591 nan 8.290 nan 0.000 0.545 98 Y N -0.354 120.011 120.300 0.109 0.000 2.333 98 Y HA 0.578 5.128 4.550 0.000 0.000 0.319 98 Y C -1.163 174.878 175.900 0.235 0.000 1.200 98 Y CA -0.745 57.383 58.100 0.046 0.000 1.084 98 Y CB 1.002 39.128 38.460 -0.558 0.000 1.268 98 Y HN 0.728 nan 8.280 nan 0.000 0.422 99 G N 2.363 111.171 108.800 0.014 0.000 2.933 99 G HA2 0.637 4.597 3.960 -0.000 0.000 0.203 99 G HA3 0.637 4.597 3.960 -0.000 0.000 0.203 99 G C -1.308 173.328 174.900 -0.440 0.000 1.170 99 G CA -0.382 44.408 45.100 -0.516 0.000 0.880 99 G HN 0.591 nan 8.290 nan 0.000 0.573 100 T N -0.379 113.870 114.554 -0.509 0.000 2.883 100 T HA 0.731 5.081 4.350 -0.000 0.000 0.296 100 T C -0.698 173.663 174.700 -0.566 0.000 1.117 100 T CA 0.129 61.985 62.100 -0.408 0.000 1.006 100 T CB 1.794 70.487 68.868 -0.291 0.000 1.191 100 T HN 1.226 nan 8.240 nan 0.000 0.508 101 A N 0.634 123.131 122.820 -0.539 0.000 2.330 101 A HA 0.712 5.032 4.320 -0.000 0.000 0.327 101 A C -0.086 177.530 177.584 0.052 0.000 1.155 101 A CA -0.866 50.867 52.037 -0.506 0.000 0.803 101 A CB 0.429 18.978 19.000 -0.751 0.000 1.208 101 A HN 1.073 nan 8.150 nan 0.000 0.477 102 Y N 0.324 120.544 120.300 -0.132 0.000 2.483 102 Y HA 0.543 5.093 4.550 0.000 0.000 0.258 102 Y C 0.600 176.533 175.900 0.054 0.000 1.083 102 Y CA -0.344 57.728 58.100 -0.047 0.000 1.283 102 Y CB 0.480 38.892 38.460 -0.079 0.000 1.178 102 Y HN 0.483 nan 8.280 nan 0.000 0.515 103 K N 0.460 120.827 120.400 -0.056 0.000 2.546 103 K HA 0.385 4.705 4.320 -0.000 0.000 0.264 103 K C -2.338 174.398 176.600 0.225 0.000 0.937 103 K CA -0.792 55.552 56.287 0.095 0.000 0.833 103 K CB 1.940 34.388 32.500 -0.087 0.000 1.378 103 K HN -0.053 nan 8.250 nan 0.000 0.432 104 F N 2.224 122.173 119.950 -0.003 0.000 2.359 104 F HA 0.311 4.838 4.527 -0.000 0.000 0.370 104 F C 0.297 176.112 175.800 0.025 0.000 1.077 104 F CA -0.616 57.391 58.000 0.011 0.000 1.136 104 F CB 1.342 40.342 39.000 -0.001 0.000 1.387 104 F HN 0.454 nan 8.300 nan 0.000 0.468 105 E N 1.824 122.108 120.200 0.141 0.000 2.283 105 E HA 0.290 4.640 4.350 -0.000 0.000 0.267 105 E C -0.749 175.891 176.600 0.067 0.000 1.045 105 E CA -0.447 56.024 56.400 0.118 0.000 0.884 105 E CB 0.994 30.806 29.700 0.185 0.000 1.106 105 E HN 0.500 nan 8.360 nan 0.000 0.408 106 E N 2.235 122.469 120.200 0.057 0.000 2.149 106 E HA 0.187 4.537 4.350 -0.000 0.000 0.255 106 E C -1.006 175.610 176.600 0.026 0.000 0.888 106 E CA -0.433 55.988 56.400 0.036 0.000 0.742 106 E CB 1.595 31.319 29.700 0.039 0.000 1.164 106 E HN 0.246 nan 8.360 nan 0.000 0.422 107 V N 4.041 123.963 119.914 0.012 0.000 1.973 107 V HA -0.036 4.084 4.120 -0.000 0.000 0.255 107 V C 0.209 176.309 176.094 0.010 0.000 1.605 107 V CA 0.010 62.316 62.300 0.010 0.000 1.542 107 V CB -1.838 29.982 31.823 -0.005 0.000 1.504 107 V HN 0.904 nan 8.190 nan 0.000 0.505 108 S N 1.783 117.491 115.700 0.014 0.000 3.639 108 S HA -0.272 4.198 4.470 -0.000 0.000 0.692 108 S C 0.552 175.160 174.600 0.013 0.000 2.071 108 S CA 0.776 58.984 58.200 0.014 0.000 2.168 108 S CB -0.562 62.646 63.200 0.012 0.000 0.330 108 S HN 0.851 nan 8.310 nan 0.000 1.393 109 K N 0.351 120.759 120.400 0.014 0.000 1.699 109 K HA -0.289 4.031 4.320 -0.000 0.000 0.127 109 K C 0.081 176.691 176.600 0.017 0.000 1.157 109 K CA 1.924 58.220 56.287 0.015 0.000 0.341 109 K CB -1.641 30.867 32.500 0.014 0.000 0.645 109 K HN 1.123 nan 8.250 nan 0.000 0.848 110 D N 1.436 121.847 120.400 0.018 0.000 2.892 110 D HA 0.243 4.883 4.640 -0.000 0.000 0.291 110 D C -0.520 175.789 176.300 0.016 0.000 1.341 110 D CA -0.026 53.987 54.000 0.021 0.000 0.844 110 D CB -0.148 40.668 40.800 0.027 0.000 1.093 110 D HN 0.225 nan 8.370 nan 0.000 0.480 111 L N 0.947 122.175 121.223 0.009 0.000 2.316 111 L HA 0.510 4.850 4.340 -0.000 0.000 0.280 111 L C -0.278 176.584 176.870 -0.013 0.000 1.006 111 L CA -0.659 54.178 54.840 -0.006 0.000 0.836 111 L CB 1.921 43.975 42.059 -0.007 0.000 1.221 111 L HN -0.068 nan 8.230 nan 0.000 0.418 112 I N 2.794 123.346 120.570 -0.031 0.000 2.474 112 I HA 0.711 4.880 4.170 -0.000 0.000 0.294 112 I C -0.121 175.929 176.117 -0.111 0.000 1.005 112 I CA -0.504 60.773 61.300 -0.039 0.000 1.113 112 I CB 2.155 40.156 38.000 0.001 0.000 1.289 112 I HN 0.614 nan 8.210 nan 0.000 0.436 113 A N 5.933 128.665 122.820 -0.147 0.000 2.393 113 A HA 0.809 5.129 4.320 -0.000 0.000 0.306 113 A C -0.838 176.515 177.584 -0.384 0.000 1.050 113 A CA -0.576 51.294 52.037 -0.278 0.000 0.724 113 A CB 1.702 20.525 19.000 -0.295 0.000 1.248 113 A HN 0.526 nan 8.150 nan 0.000 0.424 114 V N -0.266 119.346 119.914 -0.503 0.000 2.581 114 V HA 0.785 4.905 4.120 -0.000 0.000 0.303 114 V C -1.016 174.796 176.094 -0.471 0.000 1.041 114 V CA -0.916 61.045 62.300 -0.563 0.000 0.907 114 V CB 0.844 32.226 31.823 -0.736 0.000 0.994 114 V HN 0.699 nan 8.190 nan 0.000 0.442 115 Y N 2.744 122.858 120.300 -0.311 0.000 2.387 115 Y HA 0.775 5.325 4.550 0.000 0.000 0.330 115 Y C -0.426 175.431 175.900 -0.072 0.000 1.133 115 Y CA -0.305 57.625 58.100 -0.283 0.000 1.152 115 Y CB 1.758 39.780 38.460 -0.731 0.000 1.215 115 Y HN 0.687 nan 8.280 nan 0.000 0.466 116 Y N -0.102 120.266 120.300 0.114 0.000 2.576 116 Y HA 0.611 5.161 4.550 -0.000 0.000 0.346 116 Y C -0.430 175.540 175.900 0.116 0.000 1.018 116 Y CA -1.153 57.003 58.100 0.093 0.000 1.050 116 Y CB 2.579 40.965 38.460 -0.123 0.000 1.280 116 Y HN 0.470 nan 8.280 nan 0.000 0.474 117 S N 1.450 117.000 115.700 -0.251 0.000 2.566 117 S HA 0.656 5.126 4.470 -0.000 0.000 0.273 117 S C -2.046 172.137 174.600 -0.695 0.000 1.157 117 S CA -0.522 57.455 58.200 -0.370 0.000 0.938 117 S CB 0.185 63.125 63.200 -0.434 0.000 1.087 117 S HN 0.390 nan 8.310 nan 0.000 0.474 118 F N 2.819 122.744 119.950 -0.042 0.000 2.363 118 F HA 0.455 4.982 4.527 -0.000 0.000 0.366 118 F C 1.320 177.056 175.800 -0.106 0.000 1.083 118 F CA -0.534 57.415 58.000 -0.086 0.000 1.176 118 F CB 1.034 40.012 39.000 -0.036 0.000 1.432 118 F HN 0.872 nan 8.300 nan 0.000 0.482 119 G N 1.408 110.166 108.800 -0.069 0.000 2.424 119 G HA2 0.070 4.030 3.960 -0.000 0.000 0.294 119 G HA3 0.070 4.030 3.960 -0.000 0.000 0.294 119 G C 1.073 175.950 174.900 -0.040 0.000 0.939 119 G CA 0.901 45.953 45.100 -0.080 0.000 1.143 119 G HN 1.547 nan 8.290 nan 0.000 0.507 120 G N -1.403 107.374 108.800 -0.039 0.000 2.612 120 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.200 120 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.200 120 G C 0.470 175.400 174.900 0.050 0.000 1.053 120 G CA -0.136 44.956 45.100 -0.013 0.000 0.707 120 G HN 1.114 nan 8.290 nan 0.000 0.497 121 L N 2.456 123.753 121.223 0.122 0.000 2.331 121 L HA 0.611 4.951 4.340 -0.000 0.000 0.278 121 L C 0.627 177.667 176.870 0.284 0.000 1.106 121 L CA -0.311 54.647 54.840 0.196 0.000 0.824 121 L CB 0.953 43.134 42.059 0.203 0.000 1.142 121 L HN 0.173 nan 8.230 nan 0.000 0.443 122 L N 3.946 125.310 121.223 0.235 0.000 2.331 122 L HA 0.706 5.046 4.340 -0.000 0.000 0.268 122 L C -0.215 176.828 176.870 0.287 0.000 1.015 122 L CA -0.599 54.403 54.840 0.269 0.000 0.807 122 L CB 1.956 44.164 42.059 0.249 0.000 1.293 122 L HN 0.635 nan 8.230 nan 0.000 0.451 123 M N 1.672 121.452 119.600 0.299 0.000 2.365 123 M HA 0.441 4.921 4.480 -0.000 0.000 0.287 123 M C -1.849 174.480 176.300 0.048 0.000 1.154 123 M CA -0.498 54.903 55.300 0.168 0.000 0.941 123 M CB 2.685 35.417 32.600 0.220 0.000 1.704 123 M HN 0.614 nan 8.290 nan 0.000 0.479 124 R N 3.871 124.307 120.500 -0.106 0.000 2.513 124 R HA 0.729 5.069 4.340 -0.000 0.000 0.301 124 R C -2.290 173.815 176.300 -0.325 0.000 0.968 124 R CA -0.624 55.278 56.100 -0.329 0.000 0.872 124 R CB 1.959 32.069 30.300 -0.318 0.000 1.177 124 R HN 0.760 nan 8.270 nan 0.000 0.444 125 L N 2.193 123.175 121.223 -0.402 0.000 2.341 125 L HA 0.553 4.893 4.340 -0.000 0.000 0.267 125 L C -1.085 175.607 176.870 -0.297 0.000 1.009 125 L CA -0.331 54.306 54.840 -0.339 0.000 0.819 125 L CB 2.161 43.953 42.059 -0.444 0.000 1.323 125 L HN 0.699 nan 8.230 nan 0.000 0.425 126 E N 1.199 121.285 120.200 -0.189 0.000 2.290 126 E HA 0.688 5.038 4.350 -0.000 0.000 0.274 126 E C -0.758 175.779 176.600 -0.106 0.000 0.889 126 E CA -0.038 56.274 56.400 -0.146 0.000 0.760 126 E CB 1.968 31.609 29.700 -0.098 0.000 1.206 126 E HN 0.845 nan 8.360 nan 0.000 0.419 127 G N 2.225 110.949 108.800 -0.126 0.000 2.609 127 G HA2 0.038 3.998 3.960 -0.000 0.000 0.082 127 G HA3 0.038 3.998 3.960 -0.000 0.000 0.082 127 G C -0.401 174.426 174.900 -0.121 0.000 1.075 127 G CA 0.277 45.302 45.100 -0.126 0.000 1.172 127 G HN 0.498 nan 8.290 nan 0.000 0.532 128 N N -1.589 116.996 118.700 -0.192 0.000 1.855 128 N HA -0.062 4.678 4.740 -0.000 0.000 0.227 128 N C 0.643 176.149 175.510 -0.006 0.000 1.470 128 N CA 0.755 53.762 53.050 -0.071 0.000 0.703 128 N CB 0.051 38.548 38.487 0.017 0.000 1.030 128 N HN 0.609 nan 8.380 nan 0.000 0.600 129 Y N 1.010 121.356 120.300 0.076 0.000 2.493 129 Y HA 0.537 5.087 4.550 0.000 0.000 0.275 129 Y C 0.478 176.436 175.900 0.097 0.000 1.183 129 Y CA -0.362 57.783 58.100 0.075 0.000 1.258 129 Y CB -0.121 38.375 38.460 0.059 0.000 1.108 129 Y HN -0.115 nan 8.280 nan 0.000 0.521 130 R N 0.229 120.760 120.500 0.051 0.000 2.694 130 R HA 0.230 4.570 4.340 -0.000 0.000 0.334 130 R C 0.709 177.080 176.300 0.119 0.000 1.143 130 R CA -0.156 56.022 56.100 0.131 0.000 1.073 130 R CB -0.653 29.700 30.300 0.088 0.000 1.366 130 R HN 0.237 nan 8.270 nan 0.000 0.577 131 N N 0.665 119.434 118.700 0.115 0.000 2.149 131 N HA -0.137 4.603 4.740 -0.000 0.000 0.188 131 N C 0.917 176.494 175.510 0.111 0.000 1.019 131 N CA 1.341 54.455 53.050 0.107 0.000 0.857 131 N CB 0.200 38.742 38.487 0.092 0.000 0.997 131 N HN 0.334 nan 8.380 nan 0.000 0.426 132 L N -0.297 120.993 121.223 0.113 0.000 2.766 132 L HA 0.199 4.539 4.340 -0.000 0.000 0.242 132 L C 1.506 178.445 176.870 0.115 0.000 1.136 132 L CA -0.133 54.767 54.840 0.100 0.000 0.933 132 L CB 0.170 42.278 42.059 0.082 0.000 1.241 132 L HN -0.025 nan 8.230 nan 0.000 0.522 133 N N 0.043 118.828 118.700 0.141 0.000 2.240 133 N HA -0.001 4.739 4.740 -0.000 0.000 0.187 133 N C 0.681 176.291 175.510 0.166 0.000 1.042 133 N CA 0.566 53.710 53.050 0.157 0.000 0.861 133 N CB 0.118 38.725 38.487 0.200 0.000 1.026 133 N HN 0.146 nan 8.380 nan 0.000 0.441 134 N N 1.933 120.740 118.700 0.179 0.000 2.468 134 N HA 0.063 4.803 4.740 -0.000 0.000 0.265 134 N C -0.121 175.549 175.510 0.266 0.000 1.199 134 N CA 0.179 53.355 53.050 0.210 0.000 0.928 134 N CB 0.682 39.268 38.487 0.165 0.000 1.059 134 N HN 0.145 nan 8.380 nan 0.000 0.467 135 L N 2.625 124.006 121.223 0.263 0.000 2.488 135 L HA 0.288 4.628 4.340 -0.000 0.000 0.249 135 L C 1.405 178.465 176.870 0.317 0.000 1.151 135 L CA -0.370 54.602 54.840 0.220 0.000 0.806 135 L CB 0.593 42.751 42.059 0.165 0.000 1.261 135 L HN 0.399 nan 8.230 nan 0.000 0.484 136 K N -0.019 120.451 120.400 0.115 0.000 2.478 136 K HA 0.229 4.549 4.320 -0.000 0.000 0.205 136 K C -0.414 176.200 176.600 0.024 0.000 1.033 136 K CA -0.114 56.161 56.287 -0.020 0.000 1.091 136 K CB 0.821 33.076 32.500 -0.408 0.000 0.844 136 K HN 0.492 nan 8.250 nan 0.000 0.507 137 Q N 0.785 120.632 119.800 0.078 0.000 2.193 137 Q HA 0.109 4.449 4.340 -0.000 0.000 0.246 137 Q C 0.891 176.929 176.000 0.063 0.000 0.959 137 Q CA -0.318 55.521 55.803 0.060 0.000 0.904 137 Q CB 1.585 30.369 28.738 0.076 0.000 1.238 137 Q HN 0.154 nan 8.270 nan 0.000 0.469 138 E N 1.542 121.770 120.200 0.047 0.000 2.023 138 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 138 E C -0.247 176.444 176.600 0.151 0.000 1.003 138 E CA 0.686 57.100 56.400 0.025 0.000 0.809 138 E CB 0.061 29.769 29.700 0.014 0.000 0.755 138 E HN 0.486 nan 8.360 nan 0.000 0.449 139 N N 0.939 119.802 118.700 0.273 0.000 2.225 139 N HA 0.071 4.811 4.740 -0.000 0.000 0.257 139 N C -0.712 175.059 175.510 0.435 0.000 1.252 139 N CA 1.427 54.753 53.050 0.460 0.000 0.833 139 N CB 1.034 39.702 38.487 0.301 0.000 1.068 139 N HN 0.418 nan 8.380 nan 0.000 0.468 140 A N 2.359 125.538 122.820 0.600 0.000 1.481 140 A HA 0.200 4.520 4.320 -0.000 0.000 0.235 140 A C -1.785 176.213 177.584 0.690 0.000 0.954 140 A CA -0.773 51.603 52.037 0.566 0.000 0.760 140 A CB -0.574 18.794 19.000 0.614 0.000 0.729 140 A HN 0.409 nan 8.150 nan 0.000 0.325 141 Y N 1.403 121.832 120.300 0.216 0.000 2.308 141 Y HA 0.660 5.210 4.550 0.000 0.000 0.329 141 Y C 0.379 176.348 175.900 0.115 0.000 1.111 141 Y CA -0.998 57.212 58.100 0.183 0.000 1.179 141 Y CB 1.451 39.906 38.460 -0.008 0.000 1.201 141 Y HN 0.731 nan 8.280 nan 0.000 0.483 142 L N 3.789 125.134 121.223 0.204 0.000 2.344 142 L HA 0.740 5.080 4.340 -0.000 0.000 0.272 142 L C -1.405 175.377 176.870 -0.147 0.000 1.035 142 L CA -0.595 54.223 54.840 -0.038 0.000 0.807 142 L CB 1.026 42.922 42.059 -0.270 0.000 1.237 142 L HN 0.501 nan 8.230 nan 0.000 0.442 143 L N 4.569 125.654 121.223 -0.228 0.000 2.415 143 L HA 0.694 5.034 4.340 -0.000 0.000 0.256 143 L C -1.016 175.744 176.870 -0.182 0.000 1.010 143 L CA -0.253 54.380 54.840 -0.345 0.000 0.826 143 L CB 2.016 43.548 42.059 -0.878 0.000 1.405 143 L HN 0.438 nan 8.230 nan 0.000 0.410 144 I N 0.971 121.520 120.570 -0.035 0.000 2.787 144 I HA 0.581 4.751 4.170 -0.000 0.000 0.294 144 I C -1.195 175.019 176.117 0.161 0.000 1.365 144 I CA -0.657 60.682 61.300 0.065 0.000 1.029 144 I CB 2.554 40.478 38.000 -0.128 0.000 1.313 144 I HN 0.711 nan 8.210 nan 0.000 0.431 145 R N 4.392 125.012 120.500 0.200 0.000 2.698 145 R HA 0.907 5.247 4.340 -0.000 0.000 0.275 145 R C -0.941 175.460 176.300 0.169 0.000 1.001 145 R CA -0.832 55.344 56.100 0.126 0.000 0.896 145 R CB 2.342 32.633 30.300 -0.015 0.000 1.218 145 R HN 0.725 nan 8.270 nan 0.000 0.462 146 R N 0.000 120.608 120.500 0.180 0.000 2.786 146 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 146 R CA 0.000 56.212 56.100 0.186 0.000 0.921 146 R CB 0.000 30.367 30.300 0.113 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535